smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1N 770324 XHWPCIZKCQNJGH-ZCYQVOJMSA-N 444.535 3.752 0 1 IHAF COc1cnc(C[S@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c(C)c1OC 13452055 XARXMWDEYLBKMF-SSEXGKCCSA-N 447.410 3.828 0 1 IHAF C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21 13611498 IIMMUGRHSXMDBU-UHFFFAOYSA-N 439.519 3.610 0 1 IHAF O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cnc2ccccn12 23129733 NMBSMMFBHDRULV-DEOSSOPVSA-N 426.520 3.977 0 1 IHAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Cc2ccccc2)C1)N1CCCC1 72177520 QIURDPYFISLLQL-HYBUGGRVSA-N 425.532 3.800 0 1 IHAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82208745 IBAUMCXXFSIATH-QFIPXVFZSA-N 446.551 3.923 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@@H]2[C@H]3[C@@]1(C)CO 100267439 UDEJNZCSLUXJAS-DLSBLIPQSA-N 432.557 3.622 0 1 IHAF COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3C)c2cc1OC 103249554 IPQFUDKAKIGJNN-UHFFFAOYSA-N 433.497 3.582 0 1 IHAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N[C@H]2CCC[C@@H]2O)cn1 142317440 BZWIJCMFIDASAD-OALUTQOASA-N 427.888 3.921 0 1 IHAF C[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1N 144386672 YAJGELPVDBECTQ-KSSFIOAISA-N 435.482 3.987 0 1 IHAF CC(=O)N1Cc2c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C[C@H]1C 168753136 CYGXFBFEWRVKSA-QGZVFWFLSA-N 442.519 3.596 0 1 IHAF Cc1ccc(NC(=O)c2cc(-n3c(O)ccc3O)ccc2N2CCOCC2)cc1Cl 169691633 HMPMAJQIZCXYPK-UHFFFAOYSA-N 427.888 3.939 0 1 IHAF Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711355 ZTNPOVSTOYSTMQ-HHHXNRCGSA-N 446.547 3.575 0 1 IHAF CC(C)(C)c1cc(F)c2c(=O)n(Cc3ccc(-c4cc[nH]c(=O)c4)c(CO)c3)ncc2c1 209441639 RIMMMRIRYIRMQX-UHFFFAOYSA-N 433.483 3.729 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4ccccc4)ncc23)ccn1 219746335 LGTALASSBLULMT-PZJWPPBQSA-N 427.512 3.548 0 1 IHAF C[C@]12CC[C@@](O)(C[C@@H]3CO3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846905 JRGHECNPRSSSIR-VXZPUKRFSA-N 430.585 3.763 0 1 IHAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 299875368 CUZFFJJUVSFTGN-WPFOTENUSA-N 427.504 3.717 0 1 IHAF COC(=O)c1ccnc2[nH]c(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)nc12 586930820 HVGBXTWVONBILM-UHFFFAOYSA-N 436.493 3.545 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cc(C)c3[nH]2)C(C)C)cc1 586932860 KBFJGJICSYKLFQ-IBGZPJMESA-N 448.976 3.836 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc4c(cc3[nH]2)OCCCO4)cc1OC 586977116 YCDRVYFVSANRGI-SFHVURJKSA-N 434.290 3.552 0 1 IHAF Cc1nn(Cc2nc3ccc(I)cc3[nH]2)c(C)c1Br 586978825 JGYBKIKCZVSJPK-UHFFFAOYSA-N 431.075 3.792 0 1 IHAF O=S(=O)(c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1)C(F)(F)F 587092584 WPSMPLJTMMCGNC-UHFFFAOYSA-N 425.310 3.860 0 1 IHAF Cn1nc(-c2nc3nc(N)nc(Cl)c3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587129742 FRARFDYXHRJNJA-UHFFFAOYSA-N 442.817 3.806 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cccc2C(=O)c2cc(CO)cc(O)c21 587490239 QZIRYJHIKHKCQT-SANMLTNESA-N 446.455 3.702 0 1 IHAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CCN1CCOCC1 587579282 UBWZOWBBDJSIFN-JYFHCDHNSA-N 448.519 3.846 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842678 WJFJCKJYZMMZHC-VPTHRUTESA-N 433.730 3.513 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)N2CCCCC2)cn1 587872253 IXZNZEZSPKILJV-UHFFFAOYSA-N 430.505 3.647 0 1 IHAF CC1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@@H](c2cc[nH]n2)C(=O)O1 962958684 OKOIVJNMHALSMI-RXVVDRJESA-N 433.430 3.520 0 1 IHAF Cc1c(O)ccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C1CCCC1)N[C@H](C(=O)O)C2 963492041 PBGKUCULURVPQO-XHNVNVPESA-N 444.572 3.942 0 1 IHAF CC(=O)OCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1ccccc1 1772607413 JIBCORAFVJNZPC-BKFWDETESA-N 436.552 3.695 0 1 IHAF Cc1cc(-c2nc3cnc(N4CCOC[C@@H]4C)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772642685 HLDWRDIIMKQDOP-OALUTQOASA-N 443.551 3.940 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H](NC(C)C)C4)cc3)sc2n1 1857584289 JAQANAMSDCJFSC-GOSISDBHSA-N 437.613 3.736 0 1 IHAF O=C(N[C@H]1CN(Cc2ccccn2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356847199 OURQTBKNMFECMY-LOSJGSFVSA-N 449.526 3.555 0 1 IHAF CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)N(C)Cc2ccc(F)cc2)sc1=O 61898249 SGSRHPNNMQTGBW-UHFFFAOYSA-N 428.485 3.603 0 3 IHAF COC(=O)N1C[C@H](OC(=S)Nc2ccc(OC)cc2OC)[C@H]2C[C@@H]1c1ccccc1O2 199735421 JRKZRFORJQJTMU-AHRSYUTCSA-N 444.509 3.760 0 3 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1C 990857 WUERUYXEXOPARX-ZIIYYELXSA-N 429.472 3.655 0 1 IHAF O=C(Nc1cccc(N2CCNC2=O)c1)[C@@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2 12100371 KBTJCRBZKFJIGL-NRFANRHFSA-N 436.556 3.674 0 1 IHAF Cn1c(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21 13589834 SWUUZPCEVKXNTQ-NRFANRHFSA-N 441.487 3.856 0 1 IHAF CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1 13686067 PBINSYAGPJRURP-UHFFFAOYSA-N 431.949 3.539 0 1 IHAF CC[C@H](C)C(=O)c1c(O)c(C[C@@H](O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O 14585950 DFBLQWGFTJWAOT-SUMWQHHRSA-N 440.492 3.774 0 1 IHAF biogenic,in-vitro OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)c(F)c3)CC2)CC1 22926678 KSXCBOYTIWZAAG-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@@H](C)N1 34603840 HXXABQAEGBRHAX-BGYRXZFFSA-N 438.591 3.654 0 1 IHAF CC(C)OC(=O)[C@H](C)NC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3 36379269 FIWCGCJGMFXLRE-IRXDYDNUSA-N 437.540 3.618 0 1 IHAF COc1cccc(Cn2nc(C)cc(C(=O)Nc3ccc(Br)cc3)c2=O)c1 43063840 JDUQKYTZXGXSDB-UHFFFAOYSA-N 428.286 3.623 0 1 IHAF CCc1cc(C(F)(F)F)nn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1 73224567 CIOQQBODAJMFKD-UHFFFAOYSA-N 443.433 3.623 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cn2)C1 95565086 FPAIHYIDWQVHOX-UHFFFAOYSA-N 425.773 3.807 0 1 IHAF COc1ccccc1N1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1 103268614 AXPPNSATKDSNOX-UHFFFAOYSA-N 434.536 3.881 0 1 IHAF Cc1cccc(-c2[nH]c(CNC(=S)c3ccccc3)nc2-c2ccc3ncnn3c2)n1 169335929 QTLKLCPPTSFJJH-UHFFFAOYSA-N 425.521 3.955 0 1 IHAF CCCC[C@H](CC)CNc1nc(N2CC[C@@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 299878152 ILQHXFQFNVSRDW-ZWKOTPCHSA-N 443.592 3.990 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@H](C)CN(C)C 299886321 WZTUDQFTFWDBST-QPJICYPMSA-N 429.948 3.897 0 1 IHAF CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587225613 MZKHNEYQAYCBSK-IBGZPJMESA-N 427.917 3.721 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777218 ZQTUJJDDGKMLIC-YUNKPMOVSA-N 441.341 3.728 0 1 IHAF CCOC(=O)C1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587838816 CLRFKZQBBXWAMH-WSVYEEACSA-N 448.288 3.911 0 1 IHAF CCN1C(=O)[C@@H](c2cc(O)n[nH]2)[C@@]2(c3cc(OC)ccc3CCN2C(C)C)c2ccccc21 962096540 YLKCQENBIKUSST-RSXGOPAZSA-N 446.551 3.784 0 1 IHAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962723520 YYSNTMSXEVPPAY-GZPFIQDWSA-N 432.605 3.583 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccco2)([C@H](O)c2ccco2)N1 962925246 QEQHHYHEMNIDNV-ZWSUVBHBSA-N 447.443 3.947 0 1 IHAF Cc1cc2oc(N)c([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)c2cc1C 962968591 PHBTXHFUYBFIJZ-SCLBCKFNSA-N 434.826 3.612 0 1 IHAF C[C@@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@@H](C(F)(F)F)N1 1772577242 FIVYBYGNDSMHNJ-ASSNKEHSSA-N 446.448 3.864 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@H]32)[C@H]1C=COC(=O)C=C(C)C 2356562365 VKHACZXOCHJKOR-PPXFOAERSA-N 432.557 3.766 0 1 IHAF CC(=O)c1ccc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 13596372 NSXPRKKOEZIHIF-SFHVURJKSA-N 427.570 3.679 0 3 IHAF CCOc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1 2942903 AXGIFMQLDQLRRM-UHFFFAOYSA-N 429.432 3.765 0 1 IHAF O=C(CNCCO)Nc1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2 28822270 FKHFKEPLNJZRKD-UHFFFAOYSA-N 440.503 3.541 0 1 IHAF COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 33627773 FTQUSCJYPRFJMR-XZOQPEGZSA-N 447.491 3.657 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CC(F)F 36271226 FKZOXEDUAJXTNL-HGTKMLMNSA-N 435.252 3.666 0 1 IHAF COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O 40828081 VDSIAIRHKAVLDN-SFHVURJKSA-N 425.412 3.661 0 1 IHAF Cc1cccc(COc2cc(NC(=O)Cc3ccncc3)ccc2N(C)S(C)(=O)=O)c1 45284108 GAOBIYHZWVCVER-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF CCCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)ccc1O 71317056 HAEKBOJDTPQZDQ-CUYJMHBOSA-N 445.625 3.575 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccccc2F)cc1 72176994 OEHRLBDRTYCNHM-SFHVURJKSA-N 428.489 3.826 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCC[C@H](O)C1 72177329 KHPINRRVXGWDQG-PCCBWWKXSA-N 449.378 3.683 0 1 IHAF Cc1cccc(C[C@H](O)/C=C/[C@H]2CCC(=O)N2CCSc2ccc(C(=O)O)s2)c1 73295980 WPYAKNLHOYCWAN-AAXUHFPESA-N 431.579 3.998 0 1 IHAF O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1ccc(Cl)cc1 95667407 KLVVDZRBRPBMRO-GOTSBHOMSA-N 433.939 3.590 0 1 IHAF CC1(C)c2cc(OC3CCN(CCO)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800016 BZTCDKPKAWSRPT-UHFFFAOYSA-N 429.520 3.745 0 1 IHAF CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4ccc(C(N)=O)o4)c3CO)ncc2c1 143377765 JGIHELBZOQRIBB-UHFFFAOYSA-N 435.455 3.674 0 1 IHAF CCNC(=O)Nc1cc(Nc2ccccc2)c(C(=O)Nc2ccc(NC(C)=O)nc2)cn1 144645208 RVKZOHUACTYRCJ-UHFFFAOYSA-N 433.472 3.572 0 1 IHAF Cc1ccc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 167030684 PCFZBGHYMRIHIH-KDURUIRLSA-N 431.515 3.811 0 1 IHAF O=C(N[C@@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313612 BYCMIPZRERSMSB-DIOULYMOSA-N 445.393 3.884 0 1 IHAF Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1 253682064 IWKUJGHAXCSSRL-IYBDPMFKSA-N 437.466 3.903 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253693759 KRNNSVFLMXRFAE-XLBJILASSA-N 426.513 3.724 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587183879 KMNNEZQUYMJBIX-QMMMGPOBSA-N 435.162 3.966 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587399621 LCZVUNICHOOKAB-AFWDCEBSSA-N 434.536 3.757 0 1 IHAF Nc1ncnc2c1c(-c1cccc(OC[C@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653727845 UYHKCQAFCWYUAF-SLYNCCJLSA-N 433.556 3.895 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23NCCc2cc(C)c(F)cc23)cc1 962148706 UJOAEPZIKIKARB-LOSJGSFVSA-N 435.451 3.912 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@](CC(=O)C(F)(F)Br)(c2ccccc2)N1 962925589 WCAOIIWPNZNWOR-KBXCAEBGSA-N 442.231 3.615 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Cc4ccc(F)c(F)c4)CC3)n2)c1 1772629975 UQSHPFUOVCRKRS-UHFFFAOYSA-N 438.482 3.712 0 1 IHAF COC(=O)CCCCCN1CCc2c(sc3nc(-c4c(C)noc4C)nc(O)c23)C1 1857565412 VOVXWILIVAVCBU-UHFFFAOYSA-N 430.530 3.760 0 1 IHAF COc1ccc(N(CCO)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 1857597840 DCARJVDLPWLLLD-UHFFFAOYSA-N 431.460 3.675 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@H]2C 1857606193 PUPGWPJBZVVMET-LBPRGKRZSA-N 448.589 3.935 0 1 IHAF Cc1cc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@@H]2O)c(C(F)(F)F)o1 2356286696 MHSCCOKOIBVKGD-MYPMTAMASA-N 437.336 3.633 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@@H](CC)C1=C(C(=O)O)CN(C)C=C1 2356813744 BUDCZVFMFFVZCK-RVTFAQLASA-N 437.577 3.679 0 1 IHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61921511 APQLHXZWXYLNMF-HXUWFJFHSA-N 425.573 3.626 0 3 IHAF O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(Cc3cccc(F)c3)C2=O)s1 205208180 GGYMZXSHSSXBSJ-UHFFFAOYSA-N 446.454 3.933 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039901 GFJJPICQXJNQIN-IFMALSPDSA-N 426.586 3.508 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153413 YGGRVUQWWVTONA-KFELQJHASA-N 438.524 3.605 0 1 IHAF CCOCCCN1CC(=O)N2[C@@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953950 NJCYRDFGCFLQBR-RDGATRHJSA-N 431.536 3.588 0 1 IHAF biogenic O=C1[C@@H]2[C@H](C(=O)N1CCCCC1CCN(c3cncc(Cl)n3)CC1)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12 28771297 WSWGAWAOUISRKA-NZCKVDKPSA-N 440.975 3.570 0 1 IHAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O 40951616 TUWOUVIQRZQVNZ-XMMPIXPASA-N 425.525 3.896 0 1 IHAF O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F 72124956 BURLHLSCGJUDJE-UHFFFAOYSA-N 428.483 3.764 0 1 IHAF COc1ccc(Oc2nc(NC[C@H]3CC[C@H]4C[C@@H]3C4(C)C)nc(N(C)CCO)n2)cc1 82066453 SUNZWPVQTKGHEN-GJYPPUQNSA-N 427.549 3.585 0 1 IHAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3ccccc3Cl)c2cc1OC 82131275 LJMAPHMVEDARML-UHFFFAOYSA-N 427.936 3.664 0 1 IHAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cc4ccccc4o3)cs2)CC1 82193742 GRBZUSDBXPQTRW-UHFFFAOYSA-N 428.514 3.705 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccnc3)C2)cn1 101634510 KAMWROHYXYCDLF-MEMLXQNLSA-N 425.492 3.746 0 1 IHAF CCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1cc(Br)ccc1OC(F)F 104116034 UHISUBQBDQAGKF-OWRWYXLESA-N 430.209 3.539 0 1 IHAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2F)CC1 141067983 PTRZACAJEQTXEI-INIZCTEOSA-N 445.388 3.758 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(c3cccnc3)CC2)cc1)N1Cc2ccccc2C1 167391876 SNTGUZWLRJDCCJ-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF Cc1cccc(-c2oc(C3CC3)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1 200100959 IPPJUFYELRAGMS-UHFFFAOYSA-N 448.483 3.635 0 1 IHAF CN1C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C[C@@H](Cc2ccccc2)C1 205036338 BMPLKXVLBXLHHK-KNQAVFIVSA-N 425.536 3.918 0 1 IHAF C[C@@H]1CCC[C@@H](C)C1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1Cl 207165312 OFSOQESHXIPGBU-CHWSQXEVSA-N 432.945 3.611 0 1 IHAF Cc1cnc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)cn1 219160944 QKTDNPFNRSPAIL-NSHDSACASA-N 436.825 3.760 0 1 IHAF C[C@@H]1CC[C@@H](Oc2cc(C(F)(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1 220147555 MMBLBOMQIGMVAC-GDBMZVCRSA-N 431.418 3.753 0 1 IHAF COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccc(Br)cc1 299833872 AIIPVQKUTUQEKH-UHFFFAOYSA-N 428.666 3.872 0 1 IHAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586938321 QDZZKUSTHROIMT-SFHVURJKSA-N 434.949 3.594 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587112855 OOIQJLWUAPAMSD-INIZCTEOSA-N 440.491 3.855 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)[C@@H]2C(=O)CCc3c2nc2cccc4c2c3CC4)c(Cl)c1 587216711 KKQYQAHJZJXHIF-OAQYLSRUSA-N 439.920 3.872 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950085 DNYFFRRPTCBWRJ-JTSKRJEESA-N 439.474 3.875 0 1 IHAF C[C@@H]1OC(=O)C2=C1[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12CO 2356801008 QJJOGKCSJQTXOP-ZCZRFETMSA-N 432.601 3.601 0 1 IHAF COc1cccc(CN2C[C@H](C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)c1 12206308 DHGOLSGHLXLEAM-GOSISDBHSA-N 434.458 3.812 0 3 IHAF O=c1c(Nc2ccccc2)cn(CCOc2ccccc2)c(=O)n1CCOc1ccccc1 1861254 XLNCLVDQZABSTJ-UHFFFAOYSA-N 443.503 3.912 0 1 IHAF COc1ccccc1CNC(=O)[C@@H](C)n1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21 8605214 SPPPHGDCNTXTNU-QGZVFWFLSA-N 430.508 3.596 0 1 IHAF Cc1c(Cl)ccc2[nH]c(=O)n(C3CCN(C[C@H]4COc5ccc(F)cc5O4)CC3)c12 27882711 RJUBPQGPOJMMPK-INIZCTEOSA-N 431.895 3.907 0 1 IHAF COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N(C)c3ccccc3)C1)N2 28529676 RUTHZQZGQDICRB-XMMPIXPASA-N 447.495 3.506 0 1 IHAF COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccccc5F)CC4)nn3)c2c1 64521172 LMBANIATORLBTR-UHFFFAOYSA-N 432.503 3.594 0 1 IHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O 95678978 WKBGSUAXJVLQSN-YDIMBITNSA-N 449.595 3.765 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC(C)C)CCCCN4[C@H]3CO)cc2)cc1 95875243 BFAJUVPOTUOYBT-DSITVLBTSA-N 437.584 3.705 0 1 IHAF O=C(NC1CCCCCCC1)[C@H]1[C@@H]2C=C[C@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 102125491 ZTLHNTBOFOJDIP-VMIIQTFKSA-N 428.960 3.851 0 1 IHAF CCOC(=O)CSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1 103195330 JOJHPMLIMNADIK-UHFFFAOYSA-N 434.877 3.656 0 1 IHAF CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccc(F)cc4)CC3)c2c1 103227678 RSUYHZVPTQESJO-UHFFFAOYSA-N 443.544 3.816 0 1 IHAF COC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2 117796388 YCSZGOYPORRCOH-DEOSSOPVSA-N 432.480 3.642 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(F)c(F)c2)cn1 221910968 BVIGUFPJCYRDKX-NVGCLXPQSA-N 432.406 3.797 0 1 IHAF COc1ccc(CN[C@@H]2CO[C@H](C(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]2O)cn1 299866210 VIJSZNHDABMWGG-ZLNRFVROSA-N 440.490 3.809 0 1 IHAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1 523041488 GGLFANNWLBOLJZ-CLJLJLNGSA-N 430.548 3.678 0 1 IHAF biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586934507 ALQSBFLBPAIUDW-LBPRGKRZSA-N 430.477 3.749 0 1 IHAF N[C@H](Cc1cscn1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587029978 WTDXXCMZPOHCFF-OAHLLOKOSA-N 433.946 3.716 0 1 IHAF Cc1cc(Cl)ccc1OCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587066747 RCZJXNBGIDDSAC-UHFFFAOYSA-N 449.960 3.557 0 1 IHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Cl)c(Cl)cc3[nH]2)c1 587231857 RJSPVRAJOWKYBS-UHFFFAOYSA-N 435.311 3.817 0 1 IHAF Nc1ncc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c(O)n1 587253322 HIXLBSOXIPLTQJ-UHFFFAOYSA-N 432.337 3.718 0 1 IHAF C=CN1CC[C@H]([C@@]2(CSC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587368917 BITYWJAZXJYXQY-GREBRCKQSA-N 427.497 3.984 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]2C1 587474605 GIPOYUYINSITCB-QZCMOXLJSA-N 445.512 3.779 0 1 IHAF Cc1ccc(C(=O)N(c2nc(C)c(-c3ccc4c(O)nc(O)nc4n3)s2)C2CC2)cc1 587564400 RKOVFDPUFWHDHR-UHFFFAOYSA-N 433.493 3.986 0 1 IHAF CCOc1ccc(-c2nn(C(=O)Cn3nccc3C)c(=O)c3ccccc23)cc1OCC 587670969 XBWNMCZZTASONU-UHFFFAOYSA-N 432.480 3.706 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)/C=C/C(=O)O)cc2)N1 587745657 WZIAMTKPLFCQIT-ZNBBVBRLSA-N 447.304 3.965 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587763167 XGEZPKHUSGATDO-XUSGNXJCSA-N 429.289 3.815 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587838955 FEBKYCMFRRUONX-VOJFVSQTSA-N 427.339 3.757 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cn1 962627070 KOXKWRJEQHYOEY-RBZFPXEDSA-N 425.451 3.562 0 1 IHAF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC(=O)Cc1cc(N)ccc1-2 1772603101 YZGNVYIBHYRVRH-UHFFFAOYSA-N 425.448 3.507 0 1 IHAF CCOC(=O)C=Cc1cc(OC)c2c(c1)[C@H](C(=O)OCC)[C@H](c1cc(O)cc(OC)c1)O2 2356558979 SLZLMIIRHUGVML-VXKWHMMOSA-N 442.464 3.766 0 1 IHAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 2258175 SUOSUPJZEMHPGR-SFTDATJTSA-N 434.448 3.546 0 1 IHAF Cc1ccc(CNC(=O)c2ccc(C/N=c3\c(O)c(O)\c3=N/C3CCCCC3)cc2)cc1 8912602 OLJOQMULNHNSGV-QONPOZIYSA-N 431.536 3.546 0 1 IHAF CCCC[C@H](CC)CNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954081 HBPHGEOCKVHMIJ-YPBQGGFRSA-N 438.572 3.925 0 1 IHAF biogenic C[C@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@@H](C)N1 29048383 JHUJONPWZQSLDC-LYZSPRISSA-N 442.519 3.856 0 1 IHAF COc1ccc2[nH]c([S@](=O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1 29570841 HKHVGSFRFKTMRS-SANMLTNESA-N 435.347 3.637 0 1 IHAF CN(C)[C@@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccn4)nc4ccccc43)cc2)C1 45364359 LFMGOFHMNMYPPI-OAQYLSRUSA-N 425.536 3.923 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccccc2F)ccc1-n1cnc(C)c1 73197473 WHTOUULQSYTABS-KWSQCTBMSA-N 448.498 3.997 0 1 IHAF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1 82134082 YICXMLOIUDNLTR-NRFANRHFSA-N 443.551 3.508 0 1 IHAF CC[C@H](C)NC(=O)c1cnc(N(C)CC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82144192 OHQYHHWVRXRTIX-HNNXBMFYSA-N 430.549 3.790 0 1 IHAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2cccc(Br)c2)cs1 82193063 INAAUGVOCNEOSK-RDJZCZTQSA-N 436.375 3.837 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34[C@H](O)O[C@@H]5c3ccoc3)O2)C[C@H]1[C@]1(C)C=CC(=O)O1 86001275 FGQIJSAXSCUKQK-NWHWHGCPSA-N 440.492 3.548 0 1 IHAF biogenic CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO 95878820 KVGREMBJHWKQAV-OLLUBJOZSA-N 431.511 3.831 0 1 IHAF C[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1N 144271945 YAJGELPVDBECTQ-KDOFPFPSSA-N 435.482 3.987 0 1 IHAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)n2c1COCC2)c1ncccn1 146060507 NPJPEYHZFUFSEB-UXHICEINSA-N 447.539 3.571 0 1 IHAF N[C@@H]1C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1O 169706517 PAVPZPCSAGSHHJ-PZDGAKPMSA-N 430.480 3.691 0 1 IHAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C[C@H](C)N1 169706700 GDVPPQZEHGLPDV-HOTGVXAUSA-N 443.559 3.815 0 1 IHAF CC(C)[C@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccccc1 195084158 RHAGDGBYHUBFSA-NPAAKHOSSA-N 433.596 3.790 0 1 IHAF Cc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(NC3C[C@@H]4CC[C@H](C3)N4C)n2)on1 203006798 KKNVWCDPHVPUNL-ALOPSCKCSA-N 449.563 3.766 0 1 IHAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cc(-c3ccc(Cl)cc3)on2)n1 218253638 FPLYMOMTXHDUGW-OGHNNQOOSA-N 443.891 3.973 0 1 IHAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 261136633 MEEYWSYFAMXWHM-WKILWMFISA-N 434.433 3.614 0 1 IHAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccccc4F)[C@H](CC[C@@H]21)[C@H]3O 299830075 MGYYWABNLZFPNX-YPPGLFLUSA-N 443.559 3.586 0 1 IHAF O=S(=O)(c1ccc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c2c1)N1CCOCC1 586898333 GXQKWUHIIUHBEZ-UHFFFAOYSA-N 435.505 3.623 0 1 IHAF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(I)cnc2[nH]1 587109012 KXZWITRTAHJCDY-UHFFFAOYSA-N 433.127 3.947 0 1 IHAF CCOC(=O)c1ncn(C[C@]2(c3ccc(Cl)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 587377840 KOMLDLLVGMYNLG-QFIPXVFZSA-N 440.887 3.560 0 1 IHAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@@]21C 587560699 IVMXPQOTHSBOGY-BCHGRFPDSA-N 447.535 3.714 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587723447 XAUJJICWEIKUBY-LZVRBXCZSA-N 430.268 3.898 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3)nc2c1 587783977 CCTOVYVNSHWRBW-ZWKOTPCHSA-N 427.526 3.537 0 1 IHAF O=C1Cc2c3c(n(-c4ccc(Br)cc4OCc4ccccc4)c2O1)OC(=O)C3 587942095 ZGHUVXVZCLAWMS-UHFFFAOYSA-N 440.249 3.742 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccccc1)(c1cc(F)c(F)cc1C(=O)O)NCC2 962924557 KSHNQDGWJSINJX-VWLOTQADSA-N 436.458 3.802 0 1 IHAF CCOc1cccc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1OC 963152350 UMHMGYAENFSWJK-GOEBONIOSA-N 434.514 3.886 0 1 IHAF CC(=O)N1CCC([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)CC1 963862494 ALPKSINBBVHXCL-DENIHFKCSA-N 430.545 3.931 0 1 IHAF O=C1[C@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772583344 HHJUWULCHBPNME-QHAWAJNXSA-N 434.458 3.922 0 1 IHAF COc1ccc(N(Cc2ccncc2)C(=S)NCCCn2cncc2C)cc1OC 1857560106 NVCVRSKNKJYRKG-UHFFFAOYSA-N 425.558 3.575 0 1 IHAF O=C(N[C@H]1CN(Cc2ccccn2)CCC[C@@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 2356847198 OURQTBKNMFECMY-DQEYMECFSA-N 449.526 3.555 0 1 IHAF O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1 13560134 XKCZYCVTPRLLOI-UHFFFAOYSA-N 441.469 3.676 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1 29043903 LFAASDAYTFCLCU-UHFFFAOYSA-N 439.381 3.630 0 1 IHAF C[C@@H](Oc1ccc(Oc2cnc3ccc(I)cc3n2)cc1)C(=O)O 29478684 PPLDRBXYRIDJRA-SNVBAGLBSA-N 436.205 3.879 0 1 IHAF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O 40938182 SISCSFVXUVITFJ-UHFFFAOYSA-N 447.539 3.707 0 1 IHAF CCS(=O)(=O)N1CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1 84602596 ALERLARPNYHRKG-UHFFFAOYSA-N 448.629 3.592 0 1 IHAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC(C)C 169709356 QQFHZEFHMWISST-LAUBAEHRSA-N 427.545 3.980 0 1 IHAF CCn1nccc1-n1nnc2c1C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 222070114 GWMBPHBWTOWNDM-NSHDSACASA-N 438.841 3.743 0 1 IHAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C 224725929 RETFDKWPEZWMOF-VWLOTQADSA-N 442.475 3.601 0 1 IHAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC 299821588 FZPFVKGNKBZUEW-UHFFFAOYSA-N 441.491 3.856 0 1 IHAF CC(=O)OC[C@]1(C)CCC[C@]23CO[C@@H]4C[C@H]5[C@H](C)C(=O)[C@@]6([C@H](C[C@@H]21)OC(C)(C)O[C@@H]56)[C@@H]43 504780739 NVXQUVWEFNMDFY-ZZFSIQEESA-N 432.557 3.506 0 1 IHAF biogenic O=S(=O)(c1ccc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2c1)C(F)(F)F 586913128 MYUUQQWIIGERQC-UHFFFAOYSA-N 426.416 3.659 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(CO)cc2[nH]1 587109203 VPGAKLCMGMJOEA-INIZCTEOSA-N 425.432 3.600 0 1 IHAF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587175805 WHYRYCJXLYQXQS-ZDUSSCGKSA-N 426.395 3.719 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(NC(N)=O)c3)[nH]c2c1 587242642 WMMRRNXRKNGCTO-UHFFFAOYSA-N 437.481 3.530 0 1 IHAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N(CC)CC 587428237 IXDUIYQBFLWVCO-IQGLISFBSA-N 439.508 3.830 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604938 AIKRPADYYYXQSE-DENIHFKCSA-N 444.892 3.947 0 1 IHAF O=C(Cn1cc(C(F)(F)F)ccc1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587659267 ZYIFSNNJNLWIPO-UHFFFAOYSA-N 443.356 3.724 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncc(F)c(N2CCOCC2)n1 587864025 BHJIHNXSYRCJGX-UHFFFAOYSA-N 437.397 3.723 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)(F)F)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cn1 962627079 KOXKWRJEQHYOEY-ZUOKHONESA-N 425.451 3.562 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc3c(c2)c(C)nn3[C@@H]2CCS(=O)(=O)C2)N1 962945109 IYGMBVZWHZOVKM-YVHKJVDXSA-N 449.580 3.594 0 1 IHAF COC(=O)c1nc(N)sc1[C@]1(c2cccs2)NCCc2c(OC)ccc(Cl)c21 963269288 HROMYCOZBJTGID-LJQANCHMSA-N 435.958 3.673 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@H](C(=O)O)N1CCCC1)c1ccc(C)cc1 963603233 BRANHYGOXOZQED-CNDUHNDJSA-N 438.568 3.729 0 1 IHAF COc1ccc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cn1 1772605625 RZPDJTNYFAMOCZ-UHFFFAOYSA-N 441.491 3.916 0 1 IHAF CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc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c1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@@H](c1cccs1)N(C)C2=O 2459430 LJWCFGKEXKGDIH-WOJBJXKFSA-N 426.494 3.585 0 3 IHAF CC[C@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 102637655 WLVBJZNQSRUVTQ-XSFZQSIFSA-N 444.597 3.651 0 3 IHAF CCS(=O)(=O)CCC(=O)CNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 1535888 SJMOKSRKLBDNJV-UHFFFAOYSA-N 436.917 3.556 0 1 IHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)c21 2457147 HWTOPGNCQRDITO-SFHVURJKSA-N 449.370 3.714 0 1 IHAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049039 ZDMAAOKTSPQCGP-LJHODMEESA-N 435.293 3.567 0 1 IHAF Cc1ccc(S(=O)(=O)NCCc2cc(CCC(=O)O)cc(Cc3cccnc3)c2)cc1 13765917 BWGGIGNNYKWFDR-UHFFFAOYSA-N 438.549 3.519 0 1 IHAF CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1OC(F)F 27727515 IZCUJFNAJVYSTP-BWVDKLOVSA-N 447.438 3.976 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 28526097 VYIGMHGPPXZYPW-AIFZUELHSA-N 443.551 3.714 0 1 IHAF CC1=CCC[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(=C/CS(=O)(=O)CCNC(=N)N)CO 40980925 ZWSGURSNDHDWDQ-NOYHVFFISA-N 439.666 3.692 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1 45286766 ZKMGIBHOEPRHRQ-NRFANRHFSA-N 445.450 3.985 0 1 IHAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCc3cccs3)c2cc1OC 82125521 OHMYMPGIEJZSSO-UHFFFAOYSA-N 428.558 3.919 0 1 IHAF COCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccccc2F)n1 82152051 YBWXUBKGJREMFQ-UHFFFAOYSA-N 426.467 3.843 0 1 IHAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)CCCC1=N2 100703262 PHFKGYZNAHJKMJ-NRFANRHFSA-N 443.503 3.877 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2C#N)c2cc[nH]c2c1=O 146712757 BZBXXZLEDBEPPB-UHFFFAOYSA-N 434.477 3.569 0 1 IHAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@@H]3c3nc4ccc(O)cc4[nH]3)ccnc2N1 150312031 TZHMJQXRGXBECU-BDTNDASRSA-N 426.432 3.983 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(O[C@@H]3CCN(C)C3)n2)on1 203006752 WKKMEAJHMPXJKK-OAHLLOKOSA-N 438.536 3.627 0 1 IHAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1 218253811 HECWSALEDFQPTC-PMUMKWKESA-N 442.907 3.503 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253820027 ZTBMQQJACTZZDN-YALUIJQGSA-N 429.516 3.520 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=O)OC)nc3[nH]2)c1 587048427 INWCYAVJLSTBJM-UHFFFAOYSA-N 443.891 3.708 0 1 IHAF CC(C)(C)[C@]1(Cn2cc(C(=O)O)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342817 PVXHFWJZZIHZAB-WMZHIEFXSA-N 439.443 3.665 0 1 IHAF CCOC(=O)C[C@]1(c2cccc(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962638501 LGSGCTMTSKGQFB-DQEYMECFSA-N 436.483 3.669 0 1 IHAF CCC(=O)[C@@H]1C(=O)OC(CC)=C[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963192346 YYSFESFTXSERIP-IDHHARJASA-N 445.821 3.599 0 1 IHAF O=C(O)c1cc2ccccc2nc1/C=C/c1cn2nc(Cl)cc(N3CCOCC3)c2n1 1772574566 YEBKTRXUFIPKJV-AATRIKPKSA-N 435.871 3.636 0 1 IHAF CS(=O)(=O)c1ccc([C@H]2C(c3ccccc3)=NO[C@@]23COc2ccccc2C3=O)cc1 1857633426 GYZJUILUWRJEPQ-URXFXBBRSA-N 433.485 3.622 0 1 IHAF CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 1857642087 TULFWIGHLZOSJG-UHFFFAOYSA-N 426.523 3.894 0 1 IHAF Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3F)c3nnnn3c2c1 1367315 GVVJWNKRTCKQQW-GOSISDBHSA-N 434.475 3.938 0 3 IHAF Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1 19372957 MISTWAYDZLXUKR-JOCHJYFZSA-N 434.544 3.834 0 3 IHAF O=C(Nc1ccccc1)C1=COC2=NC(=O)N(Cc3ccccc3C(F)(F)F)CCN12 205215553 CXNGRXCQLSSVFL-UHFFFAOYSA-N 430.386 3.809 0 3 IHAF CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 26003932 UEFQXMVHRWHUDT-UHFFFAOYSA-N 430.453 3.900 0 1 IHAF COc1ccc(NC(=O)C2=CC3=N[C@@H](c4ccc(OC)cc4)C[C@H](C(F)(F)F)N3N2)cc1 103919224 LIEHWZZLPOKVAG-IEBWSBKVSA-N 446.429 3.821 0 3 IHAF CCOC(=O)c1cnc(Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)s1 114345386 RNGULOLZVZHPCT-UHFFFAOYSA-N 448.508 3.718 0 1 IHAF C[C@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)CC1CCCCC1 61905259 BGCBQKIEGIOSKR-HSZRJFAPSA-N 428.554 3.606 0 3 IHAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@H]2CCCN2C(=O)[C@@H]1C4 2356795780 MLCQIZZMRNYFEL-UXHICEINSA-N 431.536 3.901 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccncc3)cc2)cc1)C(=O)O 73140121 QVVGWBKEGGOLSP-JOCHJYFZSA-N 440.521 3.715 0 1 IHAF Cn1c2c(c(=O)n(C)c1=O)[C@H]1C3=Cc4cc(Cl)ccc4O[C@@]3(C)CC[C@H]1C(C)(C)O2 73333190 JNLKDTMLKBJHIM-HBAYXTBCSA-N 428.916 3.637 0 1 IHAF COc1cc2nc(N3CCCC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130040 UBICZTQXWDVNNF-UHFFFAOYSA-N 438.528 3.919 0 1 IHAF CCS(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146777390 VRKKIBAWLDCPDL-UHFFFAOYSA-N 433.489 3.991 0 1 IHAF CC(C)=C[C@@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)c3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c(C)c1c32 140370169 KPQRZOMZOFKSLE-BNMYDLKCSA-N 446.584 3.977 0 1 IHAF Cn1cc(-c2cnc3oc4c(-c5cscn5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1 96907420 SANCCSVGFPHWTN-OAHLLOKOSA-N 448.508 3.631 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@@H](O)[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C 255226705 LLBKWFWTEWVDKM-WWLKEUAWSA-N 448.644 3.735 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3c(C)nccc23)n1 299860752 JUSBGYZKUCMHQQ-UHFFFAOYSA-N 429.528 3.832 0 1 IHAF COC(=O)c1cc2[nH]c(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc2cc1OC 587003548 LTMRGRHAIUSMLJ-SNVBAGLBSA-N 445.269 3.756 0 1 IHAF O=C([C@H]1CCCN(c2ncccn2)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655747 AEAUDRJXHKPMMV-INIZCTEOSA-N 447.445 3.689 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741385 GZPLXHPVLCGZSW-YBTHPKLGSA-N 435.293 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCOCC3)ccc2N)N1 587770142 CKITUEUFVCLIEV-LRTDBIEQSA-N 434.353 3.805 0 1 IHAF CCOC(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1 586935086 GHVVLEDRSARHKT-QGZVFWFLSA-N 433.555 3.512 0 1 IHAF Cc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1C(F)(F)F 587095561 KUMISJZKHFLOSD-UHFFFAOYSA-N 439.459 3.502 0 1 IHAF C[C@@H]1CCC[C@@H]([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1 963667961 QGQFCDXWYIYIAS-CRONFRRJSA-N 436.552 3.668 0 1 IHAF Cc1ccc(-c2csc(N[C@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1 12489894 FLVNPJBTCFAPEJ-LJQANCHMSA-N 438.553 3.623 0 3 IHAF COc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1O 19901219 ZFKCRHFFXUXYBY-NRFANRHFSA-N 426.513 3.704 0 1 IHAF CNC(=O)c1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccccc2)CC3)c(OC)c1 169702438 VGVLLKQFYNSTEN-UHFFFAOYSA-N 440.507 3.755 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(Cl)cc23)CC1 1857631536 LMAYILTVNBZXSW-QFIPXVFZSA-N 449.986 3.953 0 1 IHAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNS(C)(=O)=O)C=C3C)o2)cc1 2356317194 WDNMZOVMCRHVAE-NLWGTHIKSA-N 433.574 3.692 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046300 FTQZMHGPPKMNPQ-PZJWPPBQSA-N 447.938 3.772 0 1 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296103 PMPNCWRTFYNFRG-ILBGXUMGSA-N 446.503 3.991 0 1 IHAF COc1cc(C2CCC2)c2c(=O)oc(-c3cccnc3N3CCC(C(=O)O)CC3)nc2c1 100092760 IEOAQSFKJBAJKL-UHFFFAOYSA-N 435.480 3.827 0 1 IHAF O=C(NCCC1=CCCCC1)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 103876341 LZVFHLGNIWSHQJ-WHLIWEHUSA-N 426.944 3.629 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 100037964 HXWLAJVUJSVENX-YVSFHVDLSA-N 431.289 3.760 0 1 IHAF world C[C@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 66263534 JYJNPJVGVPZHKA-SFHVURJKSA-N 449.576 3.762 0 1 IHAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC[C@@H](C)F)c12 118820776 OHIMEIVADQODMT-CYBMUJFWSA-N 446.552 3.557 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@]56C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C)O6 2356687763 AHIGNXMHSUXLIR-SFCAMEBYSA-N 446.628 3.896 0 1 IHAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cccc(OC(F)(F)F)c3)cc2cn1 36410214 SLGRLQYLQWTVCK-UHFFFAOYSA-N 432.402 3.857 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 136028412 GDFVLFBHNREYBP-ZSHNAYFSSA-N 448.644 3.735 0 1 IHAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccccc2OC)n2c1Cc1ccccc1-2 43021977 BJNPPNJRXDRQBH-UHFFFAOYSA-N 435.480 3.769 0 1 IHAF NS(=O)(=O)c1ccc([N+]2=NC(C(F)(F)F)=C/C2=C2/C=CN(C(F)F)C(O)=C2)cc1 40873113 FIZIEQVDEPGNOZ-UHFFFAOYSA-O 435.354 3.595 0 1 IHAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82074457 ZVGSFAUMGRPKMP-OAQYLSRUSA-N 435.524 3.882 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N2CCCCC2)nc1-c1ccc(-c2ccccc2)cc1 82154230 ZZOBIJYNFWFGAN-UHFFFAOYSA-N 443.551 3.667 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC[C@H](C)C4)ncc3F)C2)cc1 261168316 SJRWXGFQHPSBKR-XGHQBKJUSA-N 441.551 3.707 0 1 IHAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 43741495 KOFQMJHFDMHQST-PFTWBPNJSA-N 447.535 3.669 0 1 IHAF biogenic O[C@H]1CCN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)C1 653767475 FONBDYDZHOQSCV-KKUMJFAQSA-N 442.972 3.950 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc4c(I)n[nH]c4c1)[C@@H](C2)C3=O 587428710 QGGJZWJADKYGMM-SJCJKPOMSA-N 432.217 3.665 0 1 IHAF Nc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N2CCCC2)n1 587551109 DDFOHGPTCHTMRC-DNVCBOLYSA-N 438.871 3.721 0 1 IHAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O[C@H](C)C(=O)O 587592378 GTDPWUSSZSQGJY-IYSALDKVSA-N 436.416 3.956 0 1 IHAF NS(=O)(=O)c1ccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c2c1 587138679 PUROGWCZSZGVLC-UHFFFAOYSA-N 429.404 3.521 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@]13CCNC3)CC2=O 587485678 JQSOKEZDHPWDNH-BJKOFHAPSA-N 430.545 3.669 0 1 IHAF O=C1C[C@@H](Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)c2c(Br)cccc2O1 587004836 ZMHPNLYWHMEMBK-SSDOTTSWSA-N 427.180 3.721 0 1 IHAF Cc1nc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)sc1Br 962623224 BGBZDSBFHHHCAY-KWQFWETISA-N 437.237 3.801 0 1 IHAF NC(=O)c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1 1772579161 CIXVNTHTJXWOGO-UHFFFAOYSA-N 433.475 3.860 0 1 IHAF Cn1c2ccnc(Cl)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 13559670 GLTOTRUXBZKBKI-UHFFFAOYSA-N 442.901 3.813 0 1 IHAF COc1ccc(NC(=O)NCCC2CCN(C[C@H]3COc4ccccc4O3)CC2)cc1 13813642 ROHZYDZHQKABEJ-NRFANRHFSA-N 425.529 3.759 0 1 IHAF Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1 1857542291 ACOOHGYWFGWCLK-OXJNMPFZSA-N 430.886 3.894 0 1 IHAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857566446 VOPRZOAUHMPYOS-NHCUHLMSSA-N 432.524 3.684 0 1 IHAF COc1ccc(-n2cc(COc3cccc(-n4c(C)nc5ccccc5c4=O)c3)nn2)cc1 1857649861 VGRXJYJJTQCOLS-UHFFFAOYSA-N 439.475 3.862 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN1CCOCC1 4213454 KJISPDWIPFGRJN-NHCUHLMSSA-N 439.959 3.941 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 5070250 HQGXSMOEPQAETH-PKOBYXMFSA-N 433.618 3.804 0 1 IHAF CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Br)cc1)=N2 13123065 GPSSKBIOVOHSGN-INIZCTEOSA-N 446.330 3.526 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccccc1OC 40392759 RSSWEQSAOBEUJO-VQTJNVASSA-N 435.549 3.647 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1Cl 49019862 CZZLANJHXIERAX-UHFFFAOYSA-N 430.961 3.773 0 1 IHAF C1COCC23CC4CC(C2)CC(COCCOCC25CC6CC(CC(CO1)(C6)O2)C5)(C4)O3 72112544 UPCXGFWXHLGTPZ-UHFFFAOYSA-N 448.600 3.502 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](CSCc2ccccc2)C(N)=O)cs1 82071641 YXYDVHUJFUPWAR-KRWDZBQOSA-N 441.578 3.726 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185567 UMRXBSGDSSUTHQ-UHFFFAOYSA-N 435.459 3.678 0 1 IHAF COc1ccccc1-c1csc(N[C@@H](Cc2c[nH]cn2)C(=O)NCc2ccccc2)n1 82192267 AWIXMKUUYBPDIE-IBGZPJMESA-N 433.537 3.881 0 1 IHAF COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ncc1-n1cnc(C)c1 84619767 LJUQZIKTPMFLCV-HNNXBMFYSA-N 446.429 3.897 0 1 IHAF COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC 95589736 GZKPJZFKIWLJHP-WGLAMXGCSA-N 435.270 3.719 0 1 IHAF COCc1c(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cnn1C1CCCCC1 114562260 CTSDOUBZHFTVJU-UHFFFAOYSA-N 426.473 3.853 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCCC2)no1 118706260 UMMFQFCNNMJYKP-UHFFFAOYSA-N 440.500 3.877 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@@H](N)CC2 142517191 HDGHIKMXIKEDJC-YADHBBJMSA-N 437.005 3.648 0 1 IHAF CN(O)C(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O 143372202 IHDKAWUYODAYPH-UHFFFAOYSA-N 432.473 3.802 0 1 IHAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2c(cnn2CCN2CCOCC2)c1 144495347 ABBMQAYQRRWEKO-UHFFFAOYSA-N 441.535 3.870 0 1 IHAF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@]4(C)[C@H]3CC[C@@]21C 169358439 VIEAYNHJEKMQJK-LWDIIJGKSA-N 448.648 3.933 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C(=O)C(C)C 253638575 QGYQHGWHZCMPIT-QBPKDAKJSA-N 441.309 3.583 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3c(Br)ccc(Br)c3[nH]2)c1 587142365 WZXUSAPQEIQEPY-UHFFFAOYSA-N 449.099 3.541 0 1 IHAF N[C@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C[C@H]1c1ccccc1F 587157821 UDKLDDMPIKUNFD-VXJOIVPMSA-N 426.087 3.964 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423256 ULTUHGJLMNICBK-LRTDBIEQSA-N 435.259 3.777 0 1 IHAF COc1cc2c3c(c1)O[C@@](CN1CCC(N(C)C)CC1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587445295 UKYZUOPYYBUMRD-KDYSTLNUSA-N 445.563 3.845 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCN(Cc1ccccc1)C[C@H]2C(=O)O 587581409 HKGXMKJXCYZEPW-NHZRIVAWSA-N 445.471 3.699 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)OCC 587599744 ZTMJXJBMCDBBCB-VEQVNTQVSA-N 442.464 3.635 0 1 IHAF COCCCN1CCc2ccc(OC)cc2[C@]12C=CN(CC(C)=O)c1ccc(OC)cc12 961314741 ADGPUVYDMZYKMG-SANMLTNESA-N 436.552 3.765 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1sc(Br)c2c1OCCO2 963634075 IYCJDGKVSHIYNP-XPTSAGLGSA-N 426.332 3.923 0 1 IHAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N[C@H]3CCNC3=O)nc2)c1 1772613834 AUUFLQRRDLPDCT-HNNXBMFYSA-N 428.418 3.910 0 1 IHAF CC(=O)Nc1ncnc(N2CCC[C@@H](NC(=O)Cc3cccc(F)c3)C2)c1-c1ccccc1 1857632922 JXMVGNWJHYLKTF-OAQYLSRUSA-N 447.514 3.569 0 1 IHAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)cc3F)c2N1 1911582390 DWSVSRWDUUICPI-HXUWFJFHSA-N 431.254 3.958 0 1 IHAF NC(=O)NCc1ccc(NC(=O)/C=C/c2c(C(=O)O)[nH]c3cc(Cl)cc(Cl)c23)cc1 1486257 NHCAEPYZJFNEGT-AATRIKPKSA-N 447.278 3.993 0 1 IHAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040727 FJLGYPLAODXTSV-PBEJRMEISA-N 433.911 3.524 0 1 IHAF CN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4758613 YRDKPVDCHWDKLS-UHFFFAOYSA-N 449.370 3.569 0 1 IHAF Cc1nn(-c2ccccc2)c(-n2cccc2)c1C(=O)N1CCC(C(=O)NC(C)(C)C)CC1 8933638 ICMTUFLMTIMXDZ-UHFFFAOYSA-N 433.556 3.738 0 1 IHAF Cc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1 20209590 HHJIKLQTXBSAJZ-UHFFFAOYSA-N 428.536 3.837 0 1 IHAF O=C(O)c1ccc(-c2noc(C3CCN(C(=O)N[C@@H]4C[C@H]4c4ccccc4)CC3)n2)cc1 43078667 ACXQPBJHXILGLA-VQTJNVASSA-N 432.480 3.880 0 1 IHAF CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CCN(C)CC1 45245034 FNPZUYFPPNXJHB-UHFFFAOYSA-N 438.553 3.935 0 1 IHAF O=C(c1ccc(F)c([C@](O)(c2ccc(Cl)cc2)c2cccnc2)c1)N1CCOCC1 72102865 ITRIDPPZZUXLFW-QHCPKHFHSA-N 426.875 3.631 0 1 IHAF CCN(C)C(=O)c1cnc(NCc2ccccc2)nc1-c1cc(OC)c(OC)c(OC)c1 82144966 BHWBFHAAPXAOOV-UHFFFAOYSA-N 436.512 3.873 0 1 IHAF CC(C)C[C@H]1CN(c2ccc(Cc3ccccc3)c(C(=O)c3cccnc3N)n2)CCN1 84653337 BJEJWLKDOXDVKI-NRFANRHFSA-N 429.568 3.705 0 1 IHAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 100406145 UIUFUQZCCYEGES-VIZSFHNOSA-N 435.524 3.907 0 1 IHAF CO[C@@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 101256487 RGJHUVJQGAAZLK-FHUOLJJNSA-N 428.576 3.955 0 1 IHAF CC[C@H]1COC[C@H](C)N1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372661 UIKMHGOYAXJLIA-GDAAHCPNSA-N 426.561 3.577 0 1 IHAF CCOC(=O)COc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=C2C1=C(O)c1ccccc12 104093132 PNJRJBCYCPGWSV-NRFANRHFSA-N 433.460 3.945 0 1 IHAF COn1c(N[C@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 113831947 BSLCHRBQEGZFJB-OAHLLOKOSA-N 444.963 3.534 0 1 IHAF NC(=O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)n1 114602951 FEXUYLRIKVYFLA-IBGZPJMESA-N 434.370 3.564 0 1 IHAF COc1ccc(-n2ncc3c2CCc2cc(S(=O)(=O)c4ccccc4)c(OC)nc2-3)cc1 200025590 XPFXBPDSHXSSHA-UHFFFAOYSA-N 447.516 3.883 0 1 IHAF C[C@H](NC(=O)c1ccn[nH]1)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 231378312 ZCRISYWMFJZIRW-WMLDXEAASA-N 445.445 3.972 0 1 IHAF O=C(N[C@@H]1CC[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl 261179248 VQHABBBGGDDZBE-OMWUSAIZSA-N 439.364 3.823 0 1 IHAF Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)CC3)cccc12 261189660 YRGQAVAKRGMMAR-MJNMERRXSA-N 429.520 3.848 0 1 IHAF Cn1ccnc1[C@@](O)(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(F)(F)F 586985795 GIMPFTDTYPJRDF-QFIPXVFZSA-N 439.393 3.878 0 1 IHAF O=S(=O)(c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1)C(F)(F)F 587085314 SIRGZZJSGXNNNS-UHFFFAOYSA-N 445.854 3.684 0 1 IHAF O=C(COc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)NC[C@@H]1CCCO1 587509712 FCDJKYMSWURYAG-MHECFPHRSA-N 435.520 3.946 0 1 IHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582812 REURRRMGXLKFIT-GBXCKJPGSA-N 449.507 3.789 0 1 IHAF O=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660448 FCPQKNILAJCCAX-UHFFFAOYSA-N 429.451 3.728 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CN(CC(=O)O)C=C2Cl 587701439 BXBUFIWJASJRHW-QMMMGPOBSA-N 436.108 3.878 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(c3cccc(F)c31)c1c(ccc(OC)c1OC)C[C@@H](C)N2C 962641558 STUXNMASHKLZEY-SHACYNPGSA-N 426.488 3.771 0 1 IHAF C[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962701738 RRLBOSWXKLVRHE-FUVFPRGESA-N 432.414 3.668 0 1 IHAF COc1ccc2c(c1OC)[C@@](CN(C)C)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963144587 UFVNTTLTXJCSGU-HHHXNRCGSA-N 445.563 3.790 0 1 IHAF Cc1c(O)ccc2c1[C@@]1(CCOc3c(Cl)cc(Br)cc31)N[C@H](C(=O)O)C2 963506113 FMPUSVFBWNZUTQ-LIRRHRJNSA-N 438.705 3.742 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C=C(C(=O)O)OC=C1OCc1ccc(F)cc1 963607814 KLRXNSPBFFOCLJ-BSEYFRJRSA-N 441.455 3.629 0 1 IHAF Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857578816 UBFAMEVWEYZMJR-UHFFFAOYSA-N 442.523 3.666 0 1 IHAF CCN(CC)C(=O)[C@H]1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356532343 KKSBGPNKNIZKLT-HKUYNNGSSA-N 427.511 3.681 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@]2(C)[C@@H]([C@H]1O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 2356578914 KRRVFCHKYIKQTQ-WVIOCQHISA-N 448.644 3.735 0 1 IHAF Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 6551353 SMZZGBHEOZRTPA-ZDUSSCGKSA-N 440.616 3.531 0 3 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216329 TYKZCJBXBGLFBJ-WWPVKYPJSA-N 429.561 3.836 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCC1 5596564 AVSLGCNIHAEBML-NRFANRHFSA-N 425.529 3.719 0 1 IHAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1 25963300 QAORMUHKVFMXKK-AWEZNQCLSA-N 433.499 3.919 0 1 IHAF CC(C)C[C@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 28378171 ZVBDDGSZXMMTTJ-INIZCTEOSA-N 449.960 3.548 0 1 IHAF CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC 29222865 JMRHJPSIOUWLEG-WJTDDFOZSA-N 446.621 3.527 0 1 IHAF COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 33627775 FTQUSCJYPRFJMR-DHIUTWEWSA-N 447.491 3.657 0 1 IHAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12 45284956 CPJGIRFFPLPFGW-ZDUSSCGKSA-N 429.322 3.771 0 1 IHAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086037 UWJLGWWTKHXUBF-KRWDZBQOSA-N 427.526 3.635 0 1 IHAF Cc1cccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(CC(C)C)nn4CC(F)(F)F)C2)c1 82222885 HYVRWNSWPKECLO-UHFFFAOYSA-N 446.473 3.992 0 1 IHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CCc1ccccc1 101034846 QGFNJUXJDMUKDY-UHFFFAOYSA-N 445.500 3.511 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CN1CCC[C@H]1C2 113109784 XSRCSDPPGHTDIE-IBGZPJMESA-N 426.520 3.824 0 1 IHAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)NCCCN3CCCCC3)cc1)C2 166676927 ABOKEZIJCTXRBN-UHFFFAOYSA-N 431.540 3.712 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H]4[C@H](C[C@]32O)O[C@H]2OC(=O)C[C@H]24)C1 255209746 FQNJVSJEEOTEBM-XXVQMPFJSA-N 432.557 3.590 0 1 IHAF O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(C3CCOCC3)cc2C1 299859122 WFOIMIYFDUZNQI-RUZDIDTESA-N 448.563 3.883 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299883177 QWRJNKDUXJPMIS-VTZPFEBOSA-N 446.503 3.645 0 1 IHAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 299885810 WBSWENNQRBROJP-NVEXJGOOSA-N 438.547 3.920 0 1 IHAF CC(=O)N[C@@H](Cc1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccc(Br)cc1 586984756 IQPVXQLSIURLTD-IBGZPJMESA-N 445.361 3.686 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)cc(F)c3[nH]2)s1 587024119 OINSFKJWHGGNSA-UHFFFAOYSA-N 428.287 4.254 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587227458 NLENJUHXWFHOCM-UHFFFAOYSA-N 440.809 3.778 0 1 IHAF Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N(C)C)nc12 587798751 VUHSKXOHESNXCV-XIKOKIGWSA-N 445.336 3.594 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587854297 SNQPFUOBYVEAKQ-QFYYESIMSA-N 426.355 3.813 0 1 IHAF CNCCN(C)C(=O)CC1=C(C)/C(=C/c2ccc([S@](C)=O)cc2)c2ccc(F)cc21 1772615511 HLSIIPBSGJAXSO-RNRNPNDRSA-N 426.557 3.959 0 1 IHAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21 1857542268 UHCMUGYUWQCODZ-MRXNPFEDSA-N 436.539 3.657 0 1 IHAF C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(C)c2ccc(Cl)cc21 1857550223 JFUDXIBFAUZOMZ-WIUDPPPLSA-N 442.306 3.799 0 1 IHAF COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450536 DFJKLTLXNZYVRM-RBBKRZOGSA-N 430.932 3.515 0 1 IHAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2 25229974 XLNSQOCPGRAXJO-WBVHZDCISA-N 428.579 3.889 0 1 IHAF biogenic CN(CCc1ccccc1)C(=O)c1cc(N)c2nc(-c3ccc(Br)o3)nn2c1 26981968 VKKPJYXECVYOOR-UHFFFAOYSA-N 440.301 3.649 0 1 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)[C@H]1C5 28009029 PXKNNIADRAABBC-IFKAHUTRSA-N 434.511 3.625 0 1 IHAF CS(=O)(=O)c1ccc(N(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1 28124758 FRMVYVFJQUIGOY-UHFFFAOYSA-N 429.951 3.665 0 1 IHAF O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21 34422515 APEMGXJASZBCBS-UIOOFZCWSA-N 430.548 3.844 0 1 IHAF COc1c(F)c(F)cc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)c1F 38360114 ZTNZEKHLRRXQDG-UHFFFAOYSA-N 444.797 3.707 0 1 IHAF COc1ccc(CCNc2nc(NC[C@@H]3CCCO3)nc3cc(OC)c(OC)cc23)cc1 82132126 IBVSRHNYHJGLRH-SFHVURJKSA-N 438.528 3.901 0 1 IHAF COc1ccc([C@@H]2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 84688744 WYIZNRFTMAPZJL-FQEVSTJZSA-N 428.901 3.658 0 1 IHAF CCc1ccc(S(=O)(=O)Nc2cc(CN3CCN(CC4CC4)CC3)ccc2C)cc1 84741761 HUJAGSZBSPIPJB-UHFFFAOYSA-N 427.614 3.886 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95664970 KPVCTMHNKVZWQT-UGLZQFLWSA-N 438.527 3.668 0 1 IHAF Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1 96271191 QNAJGRGDMCTDMU-UHFFFAOYSA-N 441.557 3.676 0 1 IHAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(Cl)cc2)CC3)n1 141171144 JVFQUDUBMHESGO-UHFFFAOYSA-N 435.919 3.883 0 1 IHAF CC(=O)N(C)Cc1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cc1 147815528 FUTDVYQLDHVGCE-UHFFFAOYSA-N 440.503 3.953 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4cc(C)on4)[C@@H]3c3cccs3)oc12 169690246 GYMZMDRBPDXOMY-QZTJIDSGSA-N 436.445 3.955 0 1 IHAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)[C@@H]4CCOC4)cc3)C2)ccn1 169709414 DPDYUCUOIIDMAH-JXHRLWIKSA-N 439.556 3.740 0 1 IHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3ccccn3)[nH]c12 205654114 NRHZAQTYYQGTIM-UHFFFAOYSA-N 438.495 3.735 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@](C)(O)CO2 256421920 ILVZNZHXRYGRGV-HXBJYWHCSA-N 448.644 3.880 0 1 IHAF endogenous,in-man NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCOC3)cc12 299869224 UHBPCOMKMBAFLR-OWJWWREXSA-N 432.455 3.871 0 1 IHAF CS(=O)(=O)c1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 586925097 FIFVQBRZDWILMV-UHFFFAOYSA-N 431.109 3.553 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc(C(C)(C)C)nc4[nH]3)cccc12 586941399 KFKPLUXYGQAEIH-UHFFFAOYSA-N 437.569 3.953 0 1 IHAF COc1cncc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108173 IJNFNYYCNGPMLR-ZDUSSCGKSA-N 426.420 3.511 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2c(F)cnc(Br)c2[nH]1)C[C@H]1CCCO1 587197922 XORBECKPTQQPFM-SNVBAGLBSA-N 429.290 3.776 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587420324 FQHQGPGDLQNDRA-ZHRRBRCNSA-N 448.393 3.879 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCN([C@@]3(C)CCN(C(=O)OCC)C3)CC1)CC2=O 587474550 GAPSLBKRSQHDCB-QHCPKHFHSA-N 430.545 3.765 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(Br)c12 587538812 BVFZVBOFWDEOMB-UTKZUKDTSA-N 438.233 3.964 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587765496 CQOHFGDQLLXBOC-UYTHQXMGSA-N 430.321 3.753 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775938 AKQTVPBONYWVPS-VKFHIQHVSA-N 449.320 3.624 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1CCN(S(C)(=O)=O)CC1 587860134 PLWMJOKXFRVSPY-UHFFFAOYSA-N 446.356 3.567 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)n1cc(Br)cn1 587867063 RRYGTDVJQXUFHM-SECBINFHSA-N 444.211 3.833 0 1 IHAF O=S(=O)(c1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1)N1CCOCC1 587956353 YCGOHPJLTMNJDS-QFIPXVFZSA-N 447.560 3.958 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@H](COC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1 653813191 RMMLLFJUWGLOAK-FTPSWSJGSA-N 446.547 3.890 0 1 IHAF CCOC(=O)C(C)(C)[C@@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963161339 YZBUMFUQCPLKPB-RUZDIDTESA-N 440.540 3.789 0 1 IHAF CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772624169 VYILDSBIIJENBI-RIFZZMRRSA-N 431.483 3.623 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772634334 PWFAMXINASQROW-MRXNPFEDSA-N 444.413 3.792 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1 1857619345 LZETYGIYWRCKNU-UHFFFAOYSA-N 440.422 3.842 0 1 IHAF O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H](O)COP(=O)(O)O 1911578765 KGRKULVPENLFHJ-OAQYLSRUSA-N 436.441 3.860 0 1 IHAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356456886 UQCZNPMQMPHNTQ-AQIOALJLSA-N 430.585 3.914 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356605820 SMWGITAKOUTXKQ-PAOQDOJYSA-N 448.644 3.737 0 1 IHAF CN[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356617303 XIIQNPDBQYQJDK-LKLXBWKRSA-N 430.677 3.683 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](O)(CO)CO2 2356727548 LAJZFNUUUUJYJR-ZZTDHHFXSA-N 446.628 3.801 0 1 IHAF C[C@@H]1C[C@H](O)C[C@H](O)CCCCCCCCCCCC[C@@H](O)C[C@H](O)C=CC(=O)O1 2356875580 ZRNPXUOBYDVONQ-JLMDMGSGSA-N 428.610 3.783 0 1 IHAF C[C@H]1[C@H](c2ccccc2)O[C@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700004 BPRFUAULRXUBAO-WLNCWMDYSA-N 426.557 3.903 0 3 IHAF CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254129969 ZGSRADNVNCTCOP-UFNVUPQCSA-N 446.584 3.943 0 3 IHAF CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCc3ccccc3OC)c(C)c2c1 8591698 ICOKKLGFZCFJPM-UHFFFAOYSA-N 430.526 3.710 0 1 IHAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2noc3ccccc23)CC1 12356437 DAWLQXVXJZJFFV-UHFFFAOYSA-N 448.548 3.702 0 1 IHAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1n[nH]c2ccccc12 13760432 FHVURUHIMBFDDS-UHFFFAOYSA-N 434.569 3.505 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3 13797336 OMHXWRGUGZGUGA-XSBVVTFOSA-N 430.548 3.690 0 1 IHAF CC(=O)O[C@H]1[C@@H](CF)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27871425 RYOLFVXMMUXDGW-LXTVHRRPSA-N 439.654 3.727 0 1 IHAF C/C(Br)=C\CC/C(C)=C/CC(C)(C)/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O 28878916 BGFUKOMGYUQAFJ-HNUWJMHESA-N 443.382 3.819 0 1 IHAF COc1ccc([C@@H](C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 28957750 ZQEJEBKLSLSYSP-FOIQADDNSA-N 436.961 3.769 0 1 IHAF CCN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34946333 LZRSEOLZRGKLTA-VXGBXAGGSA-N 446.548 3.624 0 1 IHAF C[C@H]1CNCCN1Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 38428202 QTORWXNULFNJEK-UQBPGWFLSA-N 426.557 3.585 0 1 IHAF CCCCC(C)(C)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1 59783325 VRUZHKLMXAKPBL-RPWHMATFSA-N 428.576 3.888 0 1 IHAF COc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)ccc1C(=O)Nc1cccc2cccnc12 62178817 KJEOBZFTMXXHTJ-NLZGTENKSA-N 439.471 3.807 0 1 IHAF CSCC[C@@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@H]1CCCO1 82195125 RHSLSEYDIKEDCS-QZTJIDSGSA-N 448.614 3.597 0 1 IHAF NCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)cc1 95559305 FJVDDQFNULKYMY-DEOSSOPVSA-N 441.535 3.676 0 1 IHAF C[C@]12CC[C@@H]3c4ccc(C(N)=O)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O 103254082 MLWBFDDYCMKJPL-JBIWOSBCSA-N 432.564 3.570 0 1 IHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)cc1 139633994 YQKRMXSDYTZCGO-OKZBNKHCSA-N 449.555 3.539 0 1 IHAF CC(C)C[C@H](c1cccnn1)N(C)C(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 146228846 WWOMHFKSGXUGAT-HXUWFJFHSA-N 445.514 3.975 0 1 IHAF CCOC(=O)[C@H]1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 169691226 PJKOLQOOCXPOGY-RDJZCZTQSA-N 447.285 3.596 0 1 IHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccc2c1OCO2 169694943 YWSWDBZWSQIFNV-WOJBJXKFSA-N 446.459 3.959 0 1 IHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3)C[C@H]3C[C@@H]32)c2ccccc21 205054387 AIORQXWESUEOLO-HQOQDVMHSA-N 437.887 3.855 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](O)CC3)ncc2Cl)n1 261100418 GEYAVIIWCZJZHF-QAQDUYKDSA-N 431.968 3.770 0 1 IHAF CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2ccc3c(c2)OCCO3)cc1 299836704 HMHXVDCLXRSDCH-HNNXBMFYSA-N 426.416 3.731 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916479 MPMXMDNTFLFMPZ-FDDCHVKYSA-N 441.553 3.810 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587178029 MIWPCWBQRNEHLX-UHFFFAOYSA-N 427.299 3.605 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(N4CCC(C)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O 587439002 SYOOBKSIXJJJBS-UUOWRZLLSA-N 445.519 3.737 0 1 IHAF COc1ccc2c([C@]3(C(O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cccc2c1 587601879 VFLPRDJBCNCVEZ-NVQXNPDNSA-N 444.439 3.722 0 1 IHAF Nc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cnn1-c1ccc(F)cc1 587657897 DGYQRPKGTRFBFI-UHFFFAOYSA-N 443.413 3.798 0 1 IHAF COc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc(OC)c1OC 587659992 LZBJKFRLSJLNSF-UHFFFAOYSA-N 434.423 3.917 0 1 IHAF C=CC(=O)N1CCC(Nc2ncnc(NC(C)C)c2C(=O)c2ccc(OCC)cc2)CC1 653831400 RCCUDXHIUSFTSS-UHFFFAOYSA-N 437.544 3.516 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2NC3(CC3)Cc3ccc(Br)cc32)c1OC 961324704 NFTPAOQVKMXKQW-OAHLLOKOSA-N 435.318 3.646 0 1 IHAF COc1ccc(C[C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962694856 BOFAXGCEWNOKAM-UZLBHIALSA-N 427.394 3.919 0 1 IHAF Cc1cc2c(cc1O)[C@@H](c1coc(-c3ccccc3Br)n1)N[C@H](C(=O)O)C2 963506075 DYANGAPZHGTCGI-YJBOKZPZSA-N 429.270 3.806 0 1 IHAF CN(CCn1cccn1)C(=O)c1ccc(-c2cccc(C(=O)NC3CCCCC3)c2)nc1 1857554358 WHWMQARWVOOSFY-UHFFFAOYSA-N 431.540 3.780 0 1 IHAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3[C@H]4C=C[C@@](CC2)([C@@H]2C(=C4)OC(=C4OC(=O)C(C)=C4OC)[C@@H]2C)N13 2356442817 QYZWUNJUVNSILT-FREVVWPQSA-N 439.552 3.794 0 1 IHAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@@H]2[C@H](C=CN3[C@H](C)[C@H](O)CC[C@H]23)C1)CC(=O)O 2356775634 OXZVKVPDBITACL-YPSVQUAJSA-N 436.637 3.526 0 1 IHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 95599910 DHCFAQPHKDSOMG-AMGIVPHBSA-N 446.547 3.969 0 3 IHAF COc1ccccc1C(=O)N[C@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O 199410892 SGJOPLCHRPGSFS-SFHVURJKSA-N 436.430 3.905 0 3 IHAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@H]1c1ccc(Cl)cc1 199422963 UFUZBGARWPCULI-FQEVSTJZSA-N 427.888 3.648 0 3 IHAF O=C(Nc1ccc(-n2cccc2)cc1)C1=CN2CCN(Cc3ccccc3)C(=O)N=C2O1 205224935 QQYGEHMQLQEVBC-UHFFFAOYSA-N 427.464 3.581 0 3 IHAF O=C([C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 767101 DRUDMTYWOXPOPS-PKOBYXMFSA-N 433.277 3.539 0 1 IHAF CN(CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1 1535271 XRBNRPQFWXMTTE-UHFFFAOYSA-N 440.396 3.746 0 1 IHAF CCCOc1ccc(NC(=O)c2ccc(F)cc2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755579 QPQPXIKPYOKODI-UHFFFAOYSA-N 435.459 3.812 0 1 IHAF COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 13757428 JYFJNGGUSZMKLR-HNNXBMFYSA-N 438.263 3.911 0 1 IHAF C[C@@H]1C[C@@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)C1 20377434 MMNDUEUKLIKNQQ-NQAMIAIDSA-N 443.613 3.824 0 1 IHAF Fc1ccccc1CCN1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 22446238 VBCXFKKLWRPZRO-UHFFFAOYSA-N 432.547 3.681 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1)C1CCCC1 25199880 KLAVIHUUDNVVKM-VGOFRKELSA-N 435.499 3.724 0 1 IHAF biogenic C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1 34849861 KGOGIJXNFVIMTA-FQEVSTJZSA-N 438.591 3.655 0 1 IHAF O=C(N[C@H]1CCN(CCc2ccc(O[C@H]3CCNC3)cc2)C1)c1ccc(Cl)c(Cl)c1 45195412 XRAQQNYURCYEBT-ICSRJNTNSA-N 448.394 3.781 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)COC[C@@H]2C)c1 68205321 VFWHEUULIMZDOX-OALUTQOASA-N 438.503 3.579 0 1 IHAF CN(C)CCCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085572 ZXXOESKGPLTUKT-JOCHJYFZSA-N 435.524 3.984 0 1 IHAF CC[C@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207641 JMZMRAFYBTZJKK-SFHVURJKSA-N 434.471 3.760 0 1 IHAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82209894 AXGBDDJXUVDFIT-NHCUHLMSSA-N 434.577 3.783 0 1 IHAF COc1ccc(-n2ncc3ccc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)cc1 95559754 LZQFMCFJCXQTTG-UHFFFAOYSA-N 444.539 3.933 0 1 IHAF in-vitro C/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@H]3[C@H](CC[C@H]3C)C(C(=O)O)=CC[C@H]12)C(=O)O 100810663 XHFDLHDZJBWKEA-DJMVBUITSA-N 432.557 3.795 0 1 IHAF COc1ccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254620 IGTRQSQBLHIPCZ-NRFANRHFSA-N 442.600 3.571 0 1 IHAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Cl)nc1F 145966327 DEPCYHWMXVFRSU-NRFANRHFSA-N 441.825 3.601 0 1 IHAF COCc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695745 ZCAWJZZMAJUESN-LEWJYISDSA-N 447.491 3.690 0 1 IHAF CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c(C)c3C)CC2)nc1 201144042 ALIIHZDSJZMICA-UHFFFAOYSA-N 449.530 3.722 0 1 IHAF COc1cc(F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ncns3)ccc12 215516237 RBKQZSPUUREFHN-UHFFFAOYSA-N 434.449 3.841 0 1 IHAF Cc1nc2ccccc2c(=O)n1C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)CC1 299866069 VDUQGPXTHJNOGF-HZCBDIJESA-N 444.579 3.860 0 1 IHAF COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4ccccc4F)cc3)c2c1 473146103 CQFNFESVGNSYPU-UHFFFAOYSA-O 432.519 3.943 0 1 IHAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586951759 YOJLWDDHAVBGKU-UHFFFAOYSA-N 426.829 3.918 0 1 IHAF CC[C@@H](c1nc2ccnc(Br)c2[nH]1)n1cc(I)c(C)n1 587184597 DPISSYLEWSNSSV-JTQLQIEISA-N 446.090 3.829 0 1 IHAF Cc1c(Br)ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587202805 LOXWSVLENRLLIC-HNNXBMFYSA-N 432.274 3.556 0 1 IHAF COc1cncc(N)c1-c1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2[nH]1 587253714 HEPRFLJOWXEXNA-UHFFFAOYSA-N 429.889 3.670 0 1 IHAF CNS(=O)(=O)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587369958 SDOQACAWQYOUKQ-GGAORHGYSA-N 441.480 3.714 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(C(F)(F)F)cc1)C(O)O 587550667 VWYXVIWOGQFVFS-LAUBAEHRSA-N 432.350 3.579 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587779493 STOCFGCBWKPNLX-CHNSCGDPSA-N 445.288 3.926 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cnn(-c3ccc(Br)cc3)c1)NCC2 962932457 PNNMWAOCNSXOEF-FQEVSTJZSA-N 425.330 3.572 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 963862789 GZMMYMWREZHESW-GGBAHKNPSA-N 449.547 3.784 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@@H]1CC[C@]1(C)[C@H]2C[C@@H](O)[C@@]2(C)C3=C(CC[C@H]12)[C@@](C)(O)OC3=O 2356741975 ICZJCUYQFKPVHU-OGWNNHKGSA-N 432.601 3.951 0 1 IHAF CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@H]1[C@@]1(C)[C@@H]2CO[C@@H]1CC(=O)C2(C)C 2356809350 AQFZUFYZQOXSAZ-JIGJPYJPSA-N 428.525 3.992 0 1 IHAF Cc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356838650 MBVSYJOEAUZSEO-SLFFLAALSA-N 442.604 3.628 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2c3ccccc3C[C@H]2C)C[C@H]1C 4759500 GZALJNVFMYKZKT-CHWSQXEVSA-N 449.370 3.887 0 1 IHAF COc1ccccc1N1CCN(CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1 5319617 PRZPXKIXNNNNCD-UHFFFAOYSA-N 425.617 3.930 0 1 IHAF COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1 12356444 BUVJSGDYMDZIDN-UHFFFAOYSA-N 432.568 3.708 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27213494 JQAOQCLURTZPSU-GEPNKQDNSA-N 448.600 3.804 0 1 IHAF Cc1c(CNc2cc(Br)ccc2Br)cnc2nc(N)nc(N)c12 27562411 XHHAAZJLZWLYLC-UHFFFAOYSA-N 438.127 3.635 0 1 IHAF CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(CC2CC2)CC1 35920209 VUDLFYRSWDHZSU-UHFFFAOYSA-N 433.401 3.955 0 1 IHAF CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@@]2(C)C(=O)C=C[C@H](O)[C@H]12 40380796 DTSROXJVONSDFR-ZFOFYTLHSA-N 440.536 3.544 0 1 IHAF O=C(NCCF)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 45340347 RRNFUKFNHGBQEF-IYBDPMFKSA-N 427.505 3.817 0 1 IHAF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)NCCn1cc(CCCCCc2c[nH]c(N)n2)nn1 66098679 JEKGRTBDMCYEPI-JRGCBEDISA-N 445.612 3.726 0 1 IHAF O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1 66264162 ODMLUIATXKBXOW-UHFFFAOYSA-N 427.545 3.511 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(F)c2)cc1 100106486 LEGZQEHZYWTWKH-RMNGQBEXSA-N 438.524 3.630 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)n1 116825560 KQUSMSOSHRVDBX-HDICACEKSA-N 437.544 3.873 0 1 IHAF Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4OC(F)(F)F)CC3)cccc2n1 118207714 MVIANIALSLSADR-UHFFFAOYSA-N 447.461 3.984 0 1 IHAF CC(=O)N(C)CCOc1cc(-c2cncnc2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 143498562 LYADIOPMOHMKAC-JOCHJYFZSA-N 443.425 3.779 0 1 IHAF O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2ccc(OC(F)F)cc2)c1 149879126 SBKAVCZYYQCDBX-LJQANCHMSA-N 432.402 3.526 0 1 IHAF CCN(CC)CCOc1ccc(-c2ccc(COc3ncccc3C(N)=O)nc2)c(C)c1 169348938 ZTTXWAFBDQEMHN-UHFFFAOYSA-N 434.540 3.851 0 1 IHAF CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F 169701457 DFTZHTWXSASTML-UHFFFAOYSA-N 431.446 3.933 0 1 IHAF CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4cccc5ncccc45)cc23)CC[C@]1(C)N 169710834 PVSMMWOFSKJHFZ-BWKNWUBXSA-N 428.540 3.966 0 1 IHAF O=C1c2nnc(-c3ccn[nH]3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212289 CAEYVXRIRFNMEC-AWEZNQCLSA-N 436.825 3.775 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 255206760 DMKUFWSRDJKBMB-VQIAZDPXSA-N 446.628 3.945 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 299877756 HWAONOKORRGGAQ-BNZCSOIGSA-N 430.932 3.964 0 1 IHAF c1ccc(-c2csc(Nc3cccc(-c4nc5ccc(-n6cnnn6)cc5[nH]4)c3)n2)nc1 587022390 XPJYKALILYAOLZ-UHFFFAOYSA-N 437.492 4.468 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]2CCCC[C@@H]21 587027935 UOKOIPCMCKCAIL-XPGWFJOJSA-N 433.541 3.675 0 1 IHAF COc1ccc(I)c2c1[C@]1(CC2)CC(=O)c2cc(C)cc(N)c2O1 587385895 GWAAFYHTRHCDIA-IBGZPJMESA-N 435.261 3.997 0 1 IHAF COc1ccc(-c2oc3c(OC)c(OC)cc(O[C@H](C)CN(C)C)c3c(=O)c2O)cc1 1772574744 QUEWPKGOYLMBCG-CYBMUJFWSA-N 429.469 3.520 0 1 IHAF c1ccc(-c2cc(Nc3nccc(OC4CCNCC4)n3)cc(N3CCOCC3)c2)cc1 1772608927 ADQVYKLLIJKEPN-UHFFFAOYSA-N 431.540 3.855 0 1 IHAF O=C(N=c1[nH]n(Cc2ccc(C(F)(F)F)nc2)c2cccc(Cl)c12)c1cccnn1 1857581890 MVZQTYRGJQLDLU-UHFFFAOYSA-N 432.793 3.616 0 1 IHAF N=c1[nH]c2ccccc2cc1CCC(=O)N1CC[C@H]2OCCC[C@@]2(Cc2cccnc2)C1 1857601471 BGWOXBCOPMRWTI-ZEQKJWHPSA-N 430.552 3.615 0 1 IHAF CN[C@@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1 1857607727 LVJCIECXNXBMIJ-OAHLLOKOSA-N 444.004 3.611 0 1 IHAF CC(=O)N1C(=O)SC[C@@H]1[C@]1(O)C[C@H]2C[C@@H](CC[C@@H](C)C=CCCC(C)=CC(=O)O2)O1 2356332918 LNEREMNREKXZQC-QAMYQUNZSA-N 437.558 3.562 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 768867 QRQVVCFAQRHMJD-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4295003 QGHYQVHIJCBIFB-YPAWHYETSA-N 429.561 3.884 0 1 IHAF CCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4792836 FBEXRYHXEYDGQK-JWQCQUIFSA-N 446.595 3.937 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 8551806 GHCZAUBVMUEKKP-CSZLIGEGSA-N 449.632 3.594 0 1 IHAF endogenous,in-man C=CC(C)(C)n1cc(C[C@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21 13430464 XMXNEUOHSHGXTJ-XZOQPEGZSA-N 440.547 3.812 0 1 IHAF biogenic O=C1c2ccccc2N(COCc2ccccc2)S(=O)(=O)N1COCc1ccccc1 26836341 SAWPXBQLDGPJLO-UHFFFAOYSA-N 438.505 3.542 0 1 IHAF COc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1 71315869 WRFJDMAYWYYANT-UHFFFAOYSA-N 435.528 3.634 0 1 IHAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178622 VPHBXECPBXDUMN-GOSISDBHSA-N 428.540 3.921 0 1 IHAF CC[C@@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207305 SBCZNNSLVAZNCR-HXUWFJFHSA-N 442.519 3.733 0 1 IHAF C[C@@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)CC(=O)OCC1c2ccccc2-c2ccccc21 95535256 JCGHBQGDWURLIP-MWTRTKDXSA-N 425.525 3.931 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95894520 FGRNHJGXTXXJTE-ZLNRFVROSA-N 436.462 3.741 0 1 IHAF Cc1nn(-c2cc(N3C(=O)c4ccccc4C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F 103168303 HYFITNOVLBHXSK-UHFFFAOYSA-N 439.205 3.845 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@H]3C[C@H]4CC[C@H]3C4)c2cn1 117684692 BURBSRHEPGFKHA-FIKGOQFSSA-N 440.555 3.889 0 1 IHAF CCN1CCN(Cc2nc3ccc(C(F)(F)F)cc3c(=O)n2-c2ccccc2F)CC1 200242065 KSHQVJLZIPALLB-UHFFFAOYSA-N 434.437 3.681 0 1 IHAF CC(C)(CCc1ccccc1)NC(=O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1 207420515 ZPJVXRDBAQKRAM-UHFFFAOYSA-N 430.499 3.862 0 1 IHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3c(Cl)ncnc3[nH]2)CC1 586955423 XSUWOVZUBGVYCJ-UHFFFAOYSA-N 427.917 3.728 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@H]2CCCO[C@@H]2C1(C)C 587240500 UYAJJLXNMWLXOM-DKHZXNSXSA-N 441.454 3.878 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)N[C@H](C)Cc2ccc(F)c(Br)c21 587773507 JIUKJIYHWDKMDP-XUSGNXJCSA-N 446.320 3.885 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(CCCc3ccc(OC)c(OC)c3)[nH]c2c1 587924684 ANWLVVPIRVJHEW-UHFFFAOYSA-N 431.558 3.834 0 1 IHAF c1ccc(-c2cc(Nc3nccc(OC4CCNCC4)n3)ccc2N2CCOCC2)cc1 1772631042 GQSHHVMPXKNCSM-UHFFFAOYSA-N 431.540 3.855 0 1 IHAF O=C(CCNCc1cn[nH]c1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857615209 NPWWYQNIQIDIPH-UHFFFAOYSA-N 438.582 3.512 0 1 IHAF COc1ccc(CCCN2C(=O)C[C@H](Cc3ccc(O)cc3)C2=O)cc1Br 1857765651 FOFFCMQLSGGLLI-INIZCTEOSA-N 432.314 3.714 0 1 IHAF CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=C[C@H]1O 2356340237 KIGDQFBCIVWTLT-MBZRYMGXSA-N 437.580 3.749 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@@H]5CC(=O)O[C@@H]5O[C@@H]4C[C@@]32O)C1 2356620108 FQNJVSJEEOTEBM-RTFNBIAQSA-N 432.557 3.590 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=CO[C@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356671709 ILHBQKPGVIRPLA-YEZPHJFVSA-N 432.513 3.672 0 1 IHAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@@H](O)C2)OC(C)=O)ccc1O 2356701157 WJSGLRDNWBZXQR-GNXKAVGDSA-N 436.545 3.918 0 1 IHAF COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1 12038231 USILLDBDRMQUIP-AFMDSPMNSA-N 433.552 3.826 0 1 IHAF Cc1c(F)c(Oc2cccc(CCC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F 13474005 HDGJICRXUVINBI-UHFFFAOYSA-N 426.423 3.955 0 1 IHAF N[C@H](C(=O)N1CCSC1)C1CCC(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1 13588245 OUTGBEKENIEJSN-PPUFBPAQSA-N 431.389 3.534 0 1 IHAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(F)c4)cc[nH]c3=O)nc12 28703499 XMRDJZYWIDOPTO-HXUWFJFHSA-N 444.470 3.697 0 1 IHAF CC(C)[C@@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 66075468 PHBRQOJJZGXNFW-QFBILLFUSA-N 436.581 3.901 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)NCc3ccco3)C2)cs1 82069418 FWNXBRPPBMIQPR-INIZCTEOSA-N 439.537 3.970 0 1 IHAF COc1cccc(CNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)c1 82125912 OPJXHMRMZWJPEN-UHFFFAOYSA-N 426.517 3.842 0 1 IHAF Cc1c(C(N)=O)sc2c1c(=O)n(Cc1ccccc1)c1nnc(-c3ccccc3Cl)n21 84732864 ASLLISTZTBNRIN-UHFFFAOYSA-N 449.923 3.882 0 1 IHAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)C2CCCC2)cc1 95893412 AGXRSXSDXOLYBO-VJBWXMMDSA-N 435.524 3.593 0 1 IHAF COc1ccc(-c2c(-c3ccc(SC)cc3)nc3sc(S(N)(=O)=O)nn23)cc1 103174885 GVDDBYUIJCAUQL-UHFFFAOYSA-N 432.552 3.503 0 1 IHAF Cc1nc(C(C)(C)NC(=O)c2cnc(N3CC(F)(F)C3)c(-c3cccc(Cl)c3)n2)no1 207339377 QVSHWJMSDYEUHT-UHFFFAOYSA-N 448.861 3.609 0 1 IHAF COc1cccc2sc(CN(C)C(=O)[C@H]3CNCCN3c3ccc(F)cc3)c(C)c12 230559148 WQFFTIFGTUYRFU-GOSISDBHSA-N 427.545 3.794 0 1 IHAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)ccn1 231377739 HOENUZBBEYGLSP-HTAPYJJXSA-N 435.528 3.741 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccncc3)C2)cn1 253681781 DSEWGOFKGFEZPE-OYRHEFFESA-N 425.492 3.746 0 1 IHAF CC[C@H]1CCCC[C@H]1NS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 261163418 RHUXSYLYSJLJHD-CGBFIWBNSA-N 433.622 3.841 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587695454 NSYMPGMEOJHIJZ-CQLKUDPESA-N 435.120 3.984 0 1 IHAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962896151 KMXLDJLHVSGEPR-OALUTQOASA-N 449.320 3.759 0 1 IHAF COc1cc(N(Cc2ccc(C)c(F)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772623453 YWMVCZZCXSWHGE-SJORKVTESA-N 430.451 3.997 0 1 IHAF CC(C)(C)OC(=O)N1CC=C(c2nc(COc3cccc(-n4cnnn4)c3)cs2)CC1 1911579623 RSYVDLYCTSNOQC-UHFFFAOYSA-N 440.529 3.722 0 1 IHAF CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)cc1 61903845 YTUBFVOUYKULBF-JOCHJYFZSA-N 448.972 3.747 0 3 IHAF COc1ccc2c(c1)CCn1cc(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c1-2 838130 RZMIDOOVPSPPCB-UHFFFAOYSA-N 429.517 3.989 0 1 IHAF Nn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2sc(-c3ccccc3)cc2c1=O 2523354 LELUYAHYKLATIG-UHFFFAOYSA-N 438.490 3.722 0 1 IHAF CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21 3959331 HFPMFXUJDFZECD-UHFFFAOYSA-N 430.552 3.653 0 1 IHAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc([C@@H](CC)OC(C)=O)c3c1O)C[C@@H](C(C)(C)O)O2 14616145 VBJCSMQHVABALD-XZJROXQQSA-N 446.496 3.816 0 1 IHAF biogenic CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(N3CCC[C@H]3CO)nc21 27408033 YPERIVBOBZLCDS-HNNXBMFYSA-N 431.338 3.874 0 1 IHAF C[C@@H](C(=O)OCCOC(=O)[C@@H](N)Cc1ccccc1)c1cccc(C(=O)c2ccccc2)c1 29135007 VAMUSJBJPLVWTO-DVECYGJZSA-N 445.515 3.678 0 1 IHAF C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CCN1 34849860 JQZZNHXEISJTIM-FQEVSTJZSA-N 438.591 3.655 0 1 IHAF CC(C)C[C@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45287666 WSCMWUHPGDJGCX-SFHVURJKSA-N 435.499 3.889 0 1 IHAF c1ccc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)nc1 64453651 HOLNDMDFKLWNIW-UHFFFAOYSA-N 440.507 3.877 0 1 IHAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NCC(C)C)c3cc(OC)c(OC)cc3n2)C1 82128434 CXDBOPWRAUZPSE-KRWDZBQOSA-N 443.592 3.800 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95709266 HWMHPCBKMVFHMO-CQYUBGBPSA-N 441.547 3.606 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1 100286745 RXSZVATZOHGMCK-MSOLQXFVSA-N 427.913 3.640 0 1 IHAF CN1CCC[C@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1 114239800 DOQKGALNCBHDBJ-RUZDIDTESA-N 442.625 3.601 0 1 IHAF CCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2OC)cc1)NC(=O)CCC(=O)O 142105709 ZCQCNFCQQIOUPT-GOSISDBHSA-N 447.915 3.861 0 1 IHAF CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN)cc4)no3)n2)cc1 146822148 BLHDWFGAYUVFER-UHFFFAOYSA-N 449.536 3.689 0 1 IHAF Cc1c(Cl)c(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1C 169707966 YOEYBOYLDANKAF-UHFFFAOYSA-N 437.891 3.586 0 1 IHAF N#Cc1ccc(Cl)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220206939 FCDSSBHTPHSGBA-UHFFFAOYSA-N 432.914 3.999 0 1 IHAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Cl)cc2[C@]12Cn1nncc1CO2 473092123 ZWHIIWUTGILDFB-LJQANCHMSA-N 445.704 3.667 0 1 IHAF Brc1ccc(CNCCN2CCN(Cc3cc4ccccc4[nH]3)CC2)cc1 473135559 JNZRXFXWSIACHM-UHFFFAOYSA-N 427.390 3.838 0 1 IHAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c1-c1ncco1 473179589 WGPJNJYHWIEMAP-BPUTZDHNSA-N 443.429 3.738 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3nc(O)cc(CC)n3)nc2c1 586968842 WXMRPEUSNNZRGX-UHFFFAOYSA-N 437.319 3.852 0 1 IHAF CN1c2ccccc2[C@@]2(CS1(=O)=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587378509 VWHGBQOYJVEJSM-JTHBVZDNSA-N 439.464 3.565 0 1 IHAF CCOC(=O)C[C@@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2cc(C)cc(N)c2O1 587394780 JADSQPJZUAGXBG-UPCLLVRISA-N 446.544 3.882 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc4cccnc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O 587451381 XOMOWHXQZPWWCY-MBSDFSHPSA-N 446.484 3.771 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(Br)cc12 587539161 CXOQWRADQVAICF-UWJYYQICSA-N 438.233 3.964 0 1 IHAF COc1ccc([C@@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587581117 KATHRMBMKFZYKX-WIOPSUGQSA-N 443.459 3.940 0 1 IHAF CCN(c1ccccc1)S(=O)(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)nc1 587654861 OSWNHHJCPCXZRD-UHFFFAOYSA-N 440.912 3.649 0 1 IHAF C/C=C/C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587750969 VRPNAOWLUBSWAO-DJYLBQFTSA-N 437.353 3.873 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)N[C@@H](C)Cc1cc(Br)c(F)cc13 587792940 ITMSEBHHTOFTOM-UHNMZSJXSA-N 439.369 3.659 0 1 IHAF O=C(NCCC1=CCCCC1)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 618005474 LZVFHLGNIWSHQJ-XBJMDHIQSA-N 426.944 3.629 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C34CCC(CC3)C4)n2)cc1OC(F)F 653686444 CJEWGPGJRJUQRF-SRRYMYLRSA-N 429.471 3.531 0 1 IHAF COC(=O)Cn1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962673381 UPHDZGUNSWEQHD-BVAGGSTKSA-N 443.503 3.551 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H]([C@]1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F)NCC2 962927594 WLIGHYRJAJZCPH-AVRDEDQJSA-N 437.531 3.858 0 1 IHAF C[C@@H]1CCC[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(=N)O)c3ccccc23)C1 1772597572 UDFWIGKZEDOCOI-RZHZGLJTSA-N 437.544 3.919 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4c(Cl)cccc4Cl)C3)n2)c1 1772643057 YRBBQOXNWALMEX-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@]5(CCNC5)C4)cc3)sc2n1 1857587726 CYCPONAUGISQIG-RUZDIDTESA-N 449.624 3.739 0 1 IHAF COc1ccc([C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC 1857757657 GKOHNBZIWGYHAK-KRWDZBQOSA-N 436.302 3.781 0 1 IHAF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)c2O 2356553480 BTLXHAVSFCDQMB-HIKZNSPWSA-N 432.557 3.658 0 1 IHAF CCC/C=C1/CCCO[C@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 13828993 ATAUUUJDIYOBDC-VLNUMFTISA-N 433.492 3.934 0 3 IHAF Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1 19372958 MISTWAYDZLXUKR-QFIPXVFZSA-N 434.544 3.834 0 3 IHAF O=C(OC[C@H](O)CO)c1nn(Cc2cc(Cl)c(Cl)cc2Cl)c2ccccc12 3629067 KIARKVMWQRUXRQ-LLVKDONJSA-N 429.687 3.555 0 1 IHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(N)c1 13444881 NBIRCESJGZJNRJ-KGENOOAVSA-N 425.485 3.922 0 1 IHAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@H]12 25207938 MPCWPBLZCKSXMI-LJQANCHMSA-N 435.867 3.519 0 1 IHAF biogenic Cc1ccccc1S(=O)(=O)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 29125549 WTSJOVLSWVTJNT-UHFFFAOYSA-N 449.016 3.785 0 1 IHAF CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 39067770 ILXJWLWSYAWJKZ-UHFFFAOYSA-N 442.447 3.896 0 1 IHAF in-vivo CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)NCc2ccco2)cs1 82071448 KDYBAGUNIWQZFW-KRWDZBQOSA-N 429.567 3.647 0 1 IHAF CCCN(CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 84709236 WNSSKMKKIKGQGS-QHCPKHFHSA-N 430.499 3.625 0 1 IHAF Cn1nnnc1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 95560957 DLTXTHJGLDWETN-UHFFFAOYSA-N 432.720 3.562 0 1 IHAF CSc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 95576824 FFHGQHXJBFARGL-ZDUSSCGKSA-N 433.020 3.555 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CCN(Cc2cc(F)ccc2F)CC1 95867485 MMMDBRZAUZWGES-NRFANRHFSA-N 441.522 3.636 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874555 NBQQUWFQDCSQQN-KKUQBAQOSA-N 427.548 3.814 0 1 IHAF COc1ccc(Nc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 96271778 PVYJAQPPAZLPCA-UHFFFAOYSA-N 443.301 3.705 0 1 IHAF Cc1nc(N)nc(-c2cccnc2Nc2ccc(NC(=O)Nc3cccc(F)c3)nc2)n1 113240513 HYWHIHCPQVZJOH-UHFFFAOYSA-N 431.435 3.746 0 1 IHAF Cc1cccc(C)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1 114630577 NFBLCNYMEPERFG-OAQYLSRUSA-N 444.583 3.821 0 1 IHAF CC(=O)N1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\CC/C(C)=C/C(=O)O2)O1 169291024 LNEREMNREKXZQC-XHEGXVIWSA-N 437.558 3.562 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709141 TYNKIQOOPJQSPH-XERREHJYSA-N 431.483 3.970 0 1 IHAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@H](C)O)n1ncc2c(NS(C)(=O)=O)cccc21 200974180 GKBSBEVPPBUZJM-DJJJIMSYSA-N 441.475 3.961 0 1 IHAF COc1cc(OC)nc(CCCn2cc(NC(=O)c3ncoc3-c3cccc(C)c3)cn2)n1 201588833 FQDLQPHNRNYXAM-UHFFFAOYSA-N 448.483 3.539 0 1 IHAF CC(C)Nc1cc(Nc2ncc(Cl)cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O 219919188 JOKNBOUVTOTGOG-OAHLLOKOSA-N 427.883 3.672 0 1 IHAF O=S(=O)(NCc1nc2cccc(C(F)(F)F)c2[nH]1)c1ccc(Br)s1 586942558 NBKDXFQCVHHLLD-UHFFFAOYSA-N 440.266 3.884 0 1 IHAF CCS(=O)(=O)c1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587111402 BXCVWZBLCHCHDS-IBGZPJMESA-N 439.459 3.775 0 1 IHAF Cn1c(C(=O)O)cc(Br)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540170 LPKDZGYYRIEXGN-HNAYVOBHSA-N 444.237 3.894 0 1 IHAF CCn1cc(Cl)c([C@@]2(CC(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587552866 SWDRSJIGXSSKKQ-AVRDEDQJSA-N 442.855 3.682 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587793255 NBLIBGKIDYRURO-BLVKFPJESA-N 432.330 3.670 0 1 IHAF Cc1sc2c(c1C)CCN[C@@]2(Cn1nnc(N2CCCC2)n1)c1ccc(Cl)cc1 963019509 HQSAXCWCBJHGRI-NRFANRHFSA-N 428.993 3.695 0 1 IHAF COc1cc2c(cc1OC)[C@H](c1cc3c(cn1)OCCC3)N(C(=O)c1ccccc1N)CC2 963139722 HWWNTDIRSAQNEW-RUZDIDTESA-N 445.519 3.794 0 1 IHAF O=S(=O)(c1cc(-c2nc3cc(F)c(F)cc3[nH]2)c(Cl)cc1Cl)N1CCOCC1 1772657104 AITVCHSPKPBXJR-UHFFFAOYSA-N 448.278 3.836 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCCC[C@H](O)[C@@H](O)C=CC(=O)O1 2356857417 SIIUNTXVEYCHPJ-VUBDRERZSA-N 428.610 3.783 0 1 IHAF COc1ccc([C@@H](C(=O)NC(C)(C)C)N2/C(=C3\C=CC(=O)N=C3)Nc3ccccc32)cc1 199235808 SCMHWUXWSUMKOW-HFGSDPQMSA-N 430.508 3.962 0 3 IHAF O=C(N[C@@H]1N=C(c2ccccc2)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2cn1 13835636 MHRHYMTVTFSTHJ-VWLOTQADSA-N 432.483 3.731 0 1 IHAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 35644465 GHCZAUBVMUEKKP-AVMJQDEWSA-N 449.632 3.594 0 1 IHAF endogenous,in-man Cc1cc(C(=O)N2CC(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40395397 ORLLMVOKMXHFRX-GOSISDBHSA-N 432.879 3.831 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cc2ccccc2s1 72136131 REVZYRDPYGXHCC-INIZCTEOSA-N 434.565 4.000 0 1 IHAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC[C@H]3CCCO3)c2cc1OC 82125456 WCSZSSBCHUMKEM-LJQANCHMSA-N 449.555 3.565 0 1 IHAF CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CCOCC3)sc2c1 95602589 UQOUNTDYGDQQOK-UHFFFAOYSA-N 426.542 3.816 0 1 IHAF OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccc4c(c3)OCO4)C2)N1Cc1ccccc1 95796410 LYMFIZYTKXXRHB-ZEQKJWHPSA-N 428.532 3.630 0 1 IHAF CCCCN[C@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909677 POAZCQCPMNOYDI-NHCUHLMSSA-N 433.560 3.761 0 1 IHAF Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1 140033109 RADFLGJFRCVWSV-JTQLQIEISA-N 445.492 3.651 0 1 IHAF O=C(CCOCCN1CCN(c2ccccc2-c2ccccc2)CC1)NCc1ccncc1 209487027 MGBCSHBNZNTBPJ-UHFFFAOYSA-N 444.579 3.594 0 1 IHAF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@@H]2C(C)=CCC(=O)[C@]12C 238738618 KUCNSNKUGFEHJF-YFPDVXTCSA-N 440.536 3.953 0 1 IHAF biogenic,in-vitro C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C3=NCCO3)c(CO)c1O2 238759606 ZSDLLDNVSGVBTP-TUJJLKMMSA-N 429.557 3.568 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CCO)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 586962184 VRNXWXPGJVEGIT-HSQYWUDLSA-N 425.554 3.792 0 1 IHAF CCOC(=O)C1([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CCN(C(=O)OC(C)(C)C)CC1 587396435 SGHMTOSODLTLTQ-QHCPKHFHSA-N 446.544 3.882 0 1 IHAF C[C@]1(c2ccc(NC(=O)/C=C\C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579556 OUGAAVPLXXGASC-KJBYQPKYSA-N 445.427 3.849 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723178 WKVZERCHENRWGU-IWEMQMMOSA-N 441.203 3.640 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755648 IMZCUNPUVJRSMN-XUSGNXJCSA-N 446.320 3.816 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587834836 UBVHHTPIICLZNC-JAAGAFGSSA-N 438.337 3.734 0 1 IHAF O=C(O)c1cccnc1SC[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962911150 YOHFFPYPQAWLLY-MBSDFSHPSA-N 438.480 3.554 0 1 IHAF COc1ccc(N(CCCN)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC 1857587567 FFGKMDFMBYVEBX-UHFFFAOYSA-N 426.513 3.892 0 1 IHAF CCc1ccc(-n2cc(Cn3ncc4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1 1857744341 RBVMKPCADYMHEK-UHFFFAOYSA-N 427.512 3.665 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 3790164 FRSLCFUAVZLPDI-BOBAXHLHSA-N 434.573 3.556 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 20181164 RWUXXIGECWEONS-QWQBBLJPSA-N 439.556 3.906 0 1 IHAF CN(CC1OCCO1)[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1 28118936 GVJLGLPJXYJFIH-ATIYNZHBSA-N 446.503 3.800 0 1 IHAF COc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 38147489 MJUHLHZMYQDVND-NLJOTIRTSA-N 434.580 3.821 0 1 IHAF N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CN1C(=O)c2ccccc2C1=O 40935921 OYEMYFCDXYVMEY-KRWDZBQOSA-N 429.476 3.821 0 1 IHAF O=C(OCCCCc1ccccc1)[C@@H]1CCCCN1C(=O)N[C@@H](CO)Cc1ccccc1 45254008 YIXGYTVGAPWXES-RPWUZVMVSA-N 438.568 3.720 0 1 IHAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNC4CCC4)c3)nc2)cn1 84739334 PONHNIXDMPXREH-UHFFFAOYSA-N 438.553 3.812 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 85648657 IUKLSMSEHKDIIP-NPFKDHJPSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893989 APOKUSIXFPZUTG-FDFHNCONSA-N 448.910 3.756 0 1 IHAF COc1nc2ccc(Br)cc2c2c1[C@@](C)(OC[C@@H](O)CN)c1ccccc1-2 96907745 WTMZOCSBOLEFIS-ZSEKCTLFSA-N 429.314 3.586 0 1 IHAF Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3C[C@H](C)O[C@@H](C)C3)c(O)n2n1 102850377 KBVFGQXDEVQCEJ-ZIBATOQPSA-N 437.363 3.766 0 1 IHAF O=C(CCc1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1ccc(Cl)s1 142838691 PNVMGCKMFHYOJW-UHFFFAOYSA-N 443.956 3.719 0 1 IHAF CC[C@@H](Cn1ccc(-c2ccc(F)cn2)n1)N(C)C(=O)c1cc(C)ccc1-n1nccn1 210460423 VFSSJHGGWPJHRS-SFHVURJKSA-N 433.491 3.524 0 1 IHAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3ccc(-n4cnnn4)cc3[nH]1)N2 587032646 VBDOZBRKMWNOEM-LYGDGENHSA-N 438.542 3.666 0 1 IHAF O=C(O)c1cc(F)cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169688 HQDPMZNTJRTVSS-SFHVURJKSA-N 443.431 3.607 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1 587178159 SJTVYVGUAPFBIJ-UHFFFAOYSA-N 427.299 3.557 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 587260029 MNTHANYOOSAVHK-LBPRGKRZSA-N 427.224 3.686 0 1 IHAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2c(C(=O)O)cnn12 587344050 FICRFUCSIBQKGQ-RDPSFJRHSA-N 447.422 3.855 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cnc4[nH]cc(I)c4c1)[C@@H](C2)C3=O 587426289 AYTAVINRIHEXQN-SJCJKPOMSA-N 432.217 3.665 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cc1cnn(-c2ccccc2)c1)C(=O)O 587583373 VQFQHSZJIALGHX-OFVILXPXSA-N 442.427 3.606 0 1 IHAF COc1ccc(C[C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962694841 BOFAXGCEWNOKAM-JXFKEZNVSA-N 427.394 3.919 0 1 IHAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OCCCO)C[C@H](C(C)(C)O)O3)O1 2356363733 OZLAJPTZIDXJBF-OAQYLSRUSA-N 446.540 3.791 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=O)C[C@H](OC(C)=O)[C@@]32O)C1 2356576407 ZMARCPJBXJBWTL-OPMZOGJSSA-N 432.557 3.743 0 1 IHAF COc1ccc([C@H]2C[C@H]3Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@]3(O)c2ccccc2)cc1 2356622674 LQYJRWROYVBAKF-AAVWJAMMSA-N 434.488 3.736 0 1 IHAF Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1 13657445 WPYAVSDLLCSZDM-FQEVSTJZSA-N 448.523 3.858 0 3 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C 15935648 ICGVJRLCACXWST-ZQDYSYBYSA-N 440.883 3.810 0 3 IHAF O=C(O)c1c(-c2ccc3c(c2)OCO3)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O 841056 OSBLNXUUIIXGRY-UHFFFAOYSA-N 443.411 3.872 0 1 IHAF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccccc1)c1ccccc1 3648380 AXCXEQLXDMDDKH-UHFFFAOYSA-N 430.485 3.931 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4050485 GSWJCKQSRYLTSC-UNMCSNQZSA-N 443.906 3.700 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 4546622 YKFMBONJVFINOU-VQTJNVASSA-N 427.545 3.966 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc2ccccc2n1 13589852 CKFDUCQHQHMDFW-HSZRJFAPSA-N 439.471 3.913 0 1 IHAF CCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26491724 PBQRCQNGJVQACS-ROKKMCFWSA-N 436.593 3.573 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 27298850 FRSLCFUAVZLPDI-LCOKXSQLSA-N 434.573 3.556 0 1 IHAF CCN1C[C@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 64361440 NVUWOZMHNGMBRF-VMOHIOPYSA-N 445.498 3.944 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82199203 MZROQCOTIXPQTN-LEWJYISDSA-N 448.604 3.729 0 1 IHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)OC(C)(C)C)O2 95661286 ZPERMJXXCBZISF-KXBFYZLASA-N 448.564 3.553 0 1 IHAF O=C(C[C@@H]1CCCO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636874 KGFSBINSCSBWMQ-XJUOHMSHSA-N 441.616 3.863 0 1 IHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)N2CCC(F)(F)C2)c1 114347866 QZHICJQAPASSMT-CYBMUJFWSA-N 440.454 3.775 0 1 IHAF CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980354 SPFYOJRFXFKILJ-NRFANRHFSA-N 434.989 3.577 0 1 IHAF CC(C)(C)[C@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(=O)N1CC(F)(F)C1 149230913 HSVIFUITJOHLOK-OAHLLOKOSA-N 449.420 3.522 0 1 IHAF CC(C)OC(=O)N1CCC(n2ncc3cc(-c4cc(F)c(C(N)=O)cc4F)ncc32)CC1 204219907 VGZRQTLMHGAICV-UHFFFAOYSA-N 443.454 3.657 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCC[C@@H](n4cncn4)C3)cc2n1 221608554 XQTHYJXWUGYJIA-LJQANCHMSA-N 430.487 3.568 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccccc4)ncc23)ccn1 261131664 LGTALASSBLULMT-CTNGQTDRSA-N 427.512 3.548 0 1 IHAF COCc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261155888 PYJQEIWIODYCRH-FQEVSTJZSA-N 438.915 3.775 0 1 IHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1)c1ccc(Cl)nc1 586942328 KAZBDGOCWHHJEJ-UHFFFAOYSA-N 439.246 3.805 0 1 IHAF COc1cncc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586968983 RPLFZJMDHUDROS-ZIAGYGMSSA-N 436.541 3.816 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587380796 AUDNRXXXXXGOEY-FDDCHVKYSA-N 444.478 3.612 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587841583 RJBKEABALQKVIR-BBATYDOGSA-N 427.339 3.757 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3cc(Br)cnc32)N1 962628530 FOHSAHAUNCVUML-PXAZEXFGSA-N 443.219 3.531 0 1 IHAF CN(C)c1cccc([C@]2(CCCCCC(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962902045 VEBYYVIAVLIOQC-URXFXBBRSA-N 428.504 3.769 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC2(C1)OCCO2 1772626124 OETLSZKGMCPYAE-UHFFFAOYSA-N 431.370 3.640 0 1 IHAF C[C@@H]1N=CC=C1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1 1772636779 AIZNTVMNXLYMKO-LFVRLGFBSA-N 448.473 3.929 0 1 IHAF CC(C)CNc1nccc(=NCCCN[C@H]2CCCc3c2[nH]c2ccc(C(=O)O)cc32)[nH]1 1857539906 AKYOMHDSONUSRA-FQEVSTJZSA-N 436.560 3.615 0 1 IHAF COc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1 1857560832 IGBCLYVNLPKDFX-NRFANRHFSA-N 426.494 3.703 0 1 IHAF COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OC)cc1 1857608410 NOSZCJQZUYDKAW-RUZDIDTESA-N 438.476 3.890 0 1 IHAF Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc(O)c2ccsc2n1 1857621210 JFJWWAJBGKFRNF-UHFFFAOYSA-N 425.436 3.696 0 1 IHAF C[C@@]12CC[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 2356747002 ISOLELCWKGNNOX-PXFDMOMZSA-N 428.569 3.644 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)N1CCCC1 5833937 AVSLGCNIHAEBML-OAQYLSRUSA-N 425.529 3.719 0 1 IHAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCCCC4)ccc31)CN(C1CCCC1)C2 28955263 KXAJDCGDONSRLS-UHFFFAOYSA-N 429.586 3.723 0 1 IHAF CCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H](NC)C5)nc4)c(=O)c3s2)cc1 35951866 DAWVIISZSJSPPE-LJQANCHMSA-N 431.565 3.870 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2 82204900 UPHHPMXVJZVHKF-QHCPKHFHSA-N 438.531 3.707 0 1 IHAF COCCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(CCOC)c12 96922378 PZPUTWXVIBPZLC-UHFFFAOYSA-N 444.487 3.790 0 1 IHAF CC(C)(NC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1)C(F)(F)F 112972657 MIYLOQNJOLNJJY-UHFFFAOYSA-N 446.832 3.913 0 1 IHAF COC[C@H]1CCCN1c1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 169709915 NYIUGXJISDPWAL-QTGUNEKASA-N 438.572 3.552 0 1 IHAF F[C@@H]1CN[C@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1 226068981 MQANNSLVFICJTQ-GJZGRUSLSA-N 428.943 3.857 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257545169 SRTGQBIWSBCVSM-GWJATZSSSA-N 448.644 3.735 0 1 IHAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2NCc2ccccc2)CC1 299854768 BLSKGWGPNGTRNV-UHFFFAOYSA-N 442.563 3.905 0 1 IHAF CC1=C(c2ccc3nc(C[C@@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)NNC(=O)C1 587043612 UAFOWNAZAYZAAP-KRWDZBQOSA-N 439.928 3.627 0 1 IHAF CC[C@H](c1nc2cc(OC)cc(OC)c2[nH]1)n1cc(I)c(C)n1 587184982 OIDNYEWDNACUKY-CYBMUJFWSA-N 426.258 3.689 0 1 IHAF FC(F)(F)c1cnc2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587189071 ZOXCKBDSJZLDLQ-UHFFFAOYSA-N 429.143 3.896 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1cc(S)nc4ccccc14)(c1nccn1C)[C@@H](C2)C3=O 587449691 CCSOOBHQIPATMI-BXKMTCNYSA-N 429.501 3.957 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCOCC3)nc3ccccn23)N1 587776939 ZEMDNABSYNJFKH-YJYMSZOUSA-N 445.336 3.696 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1)N[C@@H](C)Cc1ccc(F)c(Br)c13 587796571 POLMDEVFRCZLFM-YHDJKZMBSA-N 439.369 3.659 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587800736 YOYUGDUICWPWKX-ZSEKCTLFSA-N 438.337 3.508 0 1 IHAF CCOC(=O)CC[C@H](C(=O)CC)[C@]1(CC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962708952 KFTMKEAEBJPLFL-LLGFUMIMSA-N 427.463 3.876 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1c(F)cccc1-n1cccn1 1772578802 QXHFJLXJTWNABQ-KBPBESRZSA-N 434.397 3.583 0 1 IHAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)cn2)n1 1772589049 VKQITOHHZFRWOU-HOTGVXAUSA-N 432.406 3.617 0 1 IHAF COCCO[C@H]1C[C@@H](c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 1772592564 WKGLUTLJDPODRX-HDICACEKSA-N 447.495 3.854 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2nccc3ccccc23)C1 1772608416 RCRZQMQCOBKRAY-HXUWFJFHSA-N 435.434 3.744 0 1 IHAF CN(C)c1ccc(-c2cc(=O)c3ccc(OCC(=O)NCCCN4CCCC4)cc3o2)cc1 1772648227 XYKHEUQCDSBEKC-UHFFFAOYSA-N 449.551 3.507 0 1 IHAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=N[C@@H](C)c2cccc(F)c2)[nH]1 1857649302 LKWAPQCNQPKTMK-ZETCQYMHSA-N 429.324 3.557 0 1 IHAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@@H]1O 2356308810 AOTYVNZEUUZDSF-FCLDRVBOSA-N 429.605 3.508 0 1 IHAF COc1cccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@@H]2C(C)C)c1 2356315975 RYNZBLYTXWUADI-SXWKCWPCSA-N 443.588 3.920 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1O[C@@H](C(C)(C)O)[C@H]2O 2356464812 CVYQLKKLHIVHEG-NGYIFUPDSA-N 440.492 3.878 0 1 IHAF CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)C(=O)OC(C)(C)C 13657454 VUNVQXMHERVYHC-HNNXBMFYSA-N 434.924 3.802 0 3 IHAF COc1ccc(-c2cnn(C(C)(C)C(=O)Nc3cc(C(C)(C)C)nn3C)c2)cc1OC 205227918 MEBQOMJQPHZKOI-UHFFFAOYSA-N 425.533 3.972 0 3 IHAF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1 3311943 FSDOCPQWGDEXKE-QKKBWIMNSA-N 441.355 3.694 0 1 IHAF O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4206576 RSSLJYOIJFEOBY-JTHBVZDNSA-N 438.911 3.710 0 1 IHAF C[C@]1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 13488594 VHAKQCXBMKLGNB-IBGZPJMESA-N 444.402 3.992 0 1 IHAF CC(C)(C)CNC(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26574671 PGKUTYZXZWIMFV-IBGZPJMESA-N 446.494 3.891 0 1 IHAF COc1cccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)c1 28711813 GRJXCTCDYJFPBQ-UHFFFAOYSA-N 425.076 3.950 0 1 IHAF CCCCN(C)C(=O)c1ccc2c(c1)c1c(n2S(=O)(=O)CC)CN(C2CCCC2)C1 28955307 OZLHJBSTXWDJKT-UHFFFAOYSA-N 431.602 3.969 0 1 IHAF CCC[C@@H](CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21 43201287 RVEBHMQQWJLMKI-HNNXBMFYSA-N 427.888 3.815 0 1 IHAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 59276544 KAYQBTYXKUYJFY-WMZHIEFXSA-N 430.556 3.891 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F 72317156 JAZOCUNZCUBRJX-DEOSSOPVSA-N 448.429 3.920 0 1 IHAF in-vitro COc1cc2nc(N3CCSCC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130131 CEQNNMUDQVLADY-UHFFFAOYSA-N 428.533 3.994 0 1 IHAF CCOc1cc(N)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C 96928312 HYFRIENBZLGTIC-AATRIKPKSA-N 434.899 3.769 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3oc(C)nc3-c3ccc(F)cc3)CC2)c1 103294231 ULJMIZYKCVYWLG-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF COC[C@H]1Cc2cc(OC)c3c(c2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC)OCO3 105889867 LBJCUHLNHSKZBW-LLGFUMIMSA-N 430.497 3.654 0 1 IHAF O=C(CSc1nc2ccccc2c(=O)n1CCN1CCCC1)NCCC1=CCCCC1 197573720 QGSYOFAVFIIVOM-UHFFFAOYSA-N 440.613 3.591 0 1 IHAF F[C@@H]1CCNC[C@@H]1c1cccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)n1 224864288 XOPGEDRLDVPEFY-JKSUJKDBSA-N 445.424 3.656 0 1 IHAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2cn1 586968987 RSLFZIFLQBAXEA-OKILXGFUSA-N 436.541 3.816 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccccc1Oc1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587447487 AMCUNIJFCHXHGO-FDDCHVKYSA-N 437.473 3.624 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCNC(C)=O 587571837 MRCFNGWDRDTMJL-DHLKQENFSA-N 449.459 3.619 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586172 JDCLKWJXXIXBNG-ADSMNUKGSA-N 431.444 3.770 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587728546 AUEUSQPYMMJBSD-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587773056 IXNAMZFPDRMSDO-MZPVMMEZSA-N 429.330 3.799 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775927 AKQTVPBONYWVPS-KQWDOYEDSA-N 449.320 3.624 0 1 IHAF CN(C)CCOc1ccc(-c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)cc1 587923794 OWPYNCOOSCVDNE-UHFFFAOYSA-N 431.583 3.813 0 1 IHAF CCn1nc(C)c(C(=O)C[C@]2(C(=O)OC)NCCc3cccc(-c4ccccc4)c32)c1C 962667098 MPNWICBHPVMFPF-SANMLTNESA-N 431.536 3.974 0 1 IHAF CCOC(=O)[C@H](Cc1ccccc1)[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962668839 OZHNJIQTGKPVRR-DRLORSAXSA-N 432.520 3.797 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(C[C@@H]3CC[C@H](C1)N3C(=O)OCc1ccccc1)NCC2 962919592 BLNABSJGCFJHBD-PHTYHVAFSA-N 433.552 3.693 0 1 IHAF CCOC(=O)[C@@H]1Cc2ccncc2[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952100 HIWOIBCBEGFTLO-FDDCHVKYSA-N 446.469 3.731 0 1 IHAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)s1 963223512 BFTQRUJQVXDTHH-OXJNMPFZSA-N 434.439 3.969 0 1 IHAF Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)C(Oc2ccccc2)=COc2cc(O)ccc21 963547223 AGZFABCLOXCYLY-DFBJGRDBSA-N 431.444 3.562 0 1 IHAF COc1ccc(-c2noc(C(=O)N3CCc4cc(OC)c(OC)cc4C3)c2[C@@H](C)O)cc1 2356289855 BORDQFJNBLRSCH-CQSZACIVSA-N 438.480 3.619 0 1 IHAF COc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(OC=C[C@H](C)C(=O)O)c1C(=O)O 2356428122 YQNKIXXARYJTMX-JTQLQIEISA-N 434.828 3.905 0 1 IHAF COC(=Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O 2356595166 VLXSUZGXOKQPHM-GOSISDBHSA-N 443.297 3.730 0 1 IHAF CCN1CCN(C(=O)C2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)CC1 20240709 GDPNIJSZRLZZHR-UHFFFAOYSA-N 430.980 3.680 0 3 IHAF COc1ccc(CCCNC(=O)[C@@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61896711 XHMBNCMZNSPROJ-AREMUKBSSA-N 446.503 3.929 0 3 IHAF CCOC(=O)[C@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)C1 753923 JRFTYTBTXIMELS-KRWDZBQOSA-N 444.601 3.960 0 1 IHAF C/C=C/C[C@](C(=O)OCC)(N(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 1656832 YNNMBEPZXIYYOB-DJGBTNNQSA-N 425.547 3.861 0 1 IHAF CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8635797 RDMJOBCRLZXAAQ-VXNXHJTFSA-N 429.568 3.847 0 1 IHAF biogenic CCCc1nc(CC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737977 QKGVRAAQWDBEOJ-UHFFFAOYSA-N 440.511 3.783 0 1 IHAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 13779032 TUWZVCKUYHWNBJ-UKILVPOCSA-N 433.596 3.833 0 1 IHAF CCN(CC)C[C@@H]1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21 29415178 BBXUFVFKSJHXJC-IBGZPJMESA-N 435.572 3.817 0 1 IHAF CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2 64527373 VPLVGQXSWQPIQO-UHFFFAOYSA-N 432.889 3.774 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069290 LODKLYZVRGRYAM-LJQANCHMSA-N 429.586 3.985 0 1 IHAF O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1 96284282 TYSWQVDVSLVQDM-UHFFFAOYSA-N 432.391 3.844 0 1 IHAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1 103196989 MLNCRMHCUGKDEY-ZETCQYMHSA-N 432.449 3.530 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(Nc3ccccc3)n2)c1 114078222 KRVANXMIFRIDJT-UHFFFAOYSA-N 433.541 3.656 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 169342249 LDXRVNCFKKSLBP-CRAIPNDOSA-N 443.931 3.900 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OC)c1 169363658 DBNVSRVFBCRPDT-VCGCRDDNSA-N 444.487 3.514 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707096 SBUYPQCHQKNDLK-CYBMUJFWSA-N 448.376 3.652 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Cl)cc1Cl 221677879 AGPUBPGXSXBHPI-VAOFZXAKSA-N 432.695 3.711 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC=C5C[C@H](O)CC[C@@]54C)[C@@H]3C[C@H](O)[C@@H]1[C@]2(C)O 257532935 RMMINDRCVQZDMN-PLFIMPSTSA-N 429.645 3.598 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H]3[C@H](C2)C3(F)F)cc1F 261075926 AWRUPTLQWNGDPM-LQAWEQHXSA-N 443.487 3.985 0 1 IHAF CCCOC1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn([C@H]4CCOC4)c23)CC1 261134958 LWYBOSUGGWJFLD-INIZCTEOSA-N 438.528 3.591 0 1 IHAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 299875388 CVUANGBMSDDGLA-JVQWATJOSA-N 441.480 3.822 0 1 IHAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(S(C)(=O)=O)cc4[nH]3)c2C1 587032825 CQINJCNRMYVNII-UHFFFAOYSA-N 433.555 3.988 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(CO)cc4[nH]3)ccc2s1 587034095 OUTCEIWORORWFB-UHFFFAOYSA-N 439.493 3.602 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587154474 PSAZGLXZQFOAIQ-UHFFFAOYSA-N 439.468 3.790 0 1 IHAF CCOC(=O)C[C@]1(c2c(F)c(F)c(F)c(F)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424840 WBGHVQQMLIPFKI-UZJPJQLHSA-N 442.336 3.987 0 1 IHAF CCn1cc(Br)c(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)n1 587866626 HNMKMMITUVZJFQ-UHFFFAOYSA-N 444.211 3.640 0 1 IHAF Cc1cc(-c2nc(-c3cc(F)c(O[C@H]4COC[C@H]4O)cc3Cl)no2)cc(NC(C)C)n1 653764390 XQJZYWZKLAIQJX-AEFFLSMTSA-N 448.882 3.858 0 1 IHAF COc1cccc2c1N(C)C=C(C(=O)O)[C@@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962696528 FVTWMQMEDGPVRD-OYLFLEFRSA-N 440.540 3.860 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC[C@@H](Oc4ccccc4Cl)C3)n2)c1 1772640263 JJPJXQOMSPFXPN-QGZVFWFLSA-N 438.919 3.676 0 1 IHAF COC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CCN1 1772642653 MXMPAEFBKRMQFZ-HNNXBMFYSA-N 446.429 3.501 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1ccc2cccnc2c1)C[C@H](NC[C@@H]1CCOC1)CC3 1772656133 CWFFDBZYGWYDTG-PKOBYXMFSA-N 446.576 3.538 0 1 IHAF C[C@H](N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1 1857775399 NEDLDPMBQCLFFX-HNNXBMFYSA-N 443.532 3.884 0 1 IHAF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356498918 MRGRBSUIYSKSGN-DMPVXQLFSA-N 444.612 3.898 0 1 IHAF C[C@H]1O[C@H]2CO[C@@H](C)O[C@@H]2[C@@H](C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)O1 1593150 NUIBXLWXNAKBGU-KZRZYVDXSA-N 446.540 3.811 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212203 PFOQUVBCDAJBSW-ZLGUVYLKSA-N 449.592 3.793 0 1 IHAF CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1 13834661 KMOIDYHHPHGHBT-MEDUHNTESA-N 433.913 3.789 0 1 IHAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@@H](O)CI)[C@@H]1CCC2=O 29466978 FLPJFBVKUMSCOB-FCZHJMSUSA-N 442.337 3.863 0 1 IHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCCCCC1 45290816 NMCGYKVAVOLUJZ-DQEYMECFSA-N 439.644 3.989 0 1 IHAF Cc1c[nH]c2ncnc(N3C[C@@H]4CC[C@H](C3)N4C(=O)Nc3cccc(Br)c3)c12 45319178 ZYOHQBDYDFWQRU-IYBDPMFKSA-N 441.333 3.914 0 1 IHAF COc1ccc(CCNCc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 72101536 BHDAUGSALSGRIO-UHFFFAOYSA-N 428.485 3.717 0 1 IHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccccc3F)cs2)CC1 82193510 HNGHZTBVQMOFHA-IBGZPJMESA-N 446.548 3.655 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1 82211687 KLSHAWUPEVZOJK-HADXSQRDSA-N 428.573 3.714 0 1 IHAF COc1cccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](CC2CCCCC2)N3)c1 82227971 HJEAFIAGXNVTBM-IBGZPJMESA-N 426.561 3.976 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873709 FXYBJZPRFFBYNJ-JIMJEQGWSA-N 445.538 3.953 0 1 IHAF CCCNC(=O)N1[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)c3ccccc3[C@@H]2[C@@H]1CO 95893955 PRTXYRQXPGUTJS-AABGKKOBSA-N 428.920 3.640 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccccc2C)cc1 100106399 YKZHCIPBKAOCEU-BRTYFSMRSA-N 434.561 3.799 0 1 IHAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(Cl)c2)CC3)n1 141183239 DBFCBGGUWVYEGD-UHFFFAOYSA-N 449.946 3.806 0 1 IHAF C[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 169317757 VDRFPLUIQRTPGT-OWEXSBTHSA-N 441.483 3.672 0 1 IHAF COC[C@H](C)N1C(=O)[C@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201267502 MVNFTSJOKCJMGW-JJRCMPOQSA-N 439.600 3.548 0 1 IHAF O=C(N[C@H](c1cccnc1)C(F)(F)F)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207736427 KEEOXPUMHOLCAE-MRXNPFEDSA-N 442.388 3.754 0 1 IHAF CC1=CC(=O)O/C1=C\[C@@H]1O[C@]1(C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23 238743671 SMFSXHJALNMWKP-MYMGEXQOSA-N 430.541 3.820 0 1 IHAF Cc1ccc(-n2cnnc2SCc2nc3nc(Br)c[nH]c-3n2)cc1Cl 586967097 WHWLULLVWXWDNS-UHFFFAOYSA-N 436.726 3.902 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)s1 587024117 OFSHMHYRPVYLGH-UHFFFAOYSA-N 437.529 4.184 0 1 IHAF Oc1nc(S)nc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc12 587166224 VQUCYELPVFZFKN-UHFFFAOYSA-N 433.472 3.824 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240505 UZCINRDPKOPPOZ-VMLDOPRJSA-N 427.505 3.700 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590257 BFSJPRFMYZIPCH-PXDATVDWSA-N 432.428 3.690 0 1 IHAF C[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609851 WGWGBPQYYAZEPW-NQIIRXRSSA-N 445.880 3.570 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587763453 ZHHHLZJGBNGIDV-SUFBMKPHSA-N 441.341 3.990 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587854296 SNQPFUOBYVEAKQ-MGPLVRAMSA-N 426.355 3.813 0 1 IHAF C[C@H]1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)C[C@H](C)N1C 653754358 YDPWORWQAOLKQD-IRXDYDNUSA-N 442.523 3.716 0 1 IHAF COc1ccc2c(c1)[C@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)N(C(C)C)CC2 962086811 DDSZDTYFJCQEHV-BVAGGSTKSA-N 438.568 3.725 0 1 IHAF COc1ccc([C@H]2NCCc3nc4ccccn4c32)cc1O[C@@H](C(=O)O)c1ccccc1 962987266 KWINWRRKCPIOKA-ISKFKSNPSA-N 429.476 3.783 0 1 IHAF Cc1ccccc1-n1nccc1[C@@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963154376 XDVWEMSVSYJPQY-ZWKOTPCHSA-N 440.525 3.973 0 1 IHAF O=C(NCC1(O)CCOCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772645217 GVKIQUHOUALOIP-UHFFFAOYSA-N 447.413 3.712 0 1 IHAF CC(=O)Nc1c[nH]n(-c2ccc(C(=O)NCc3cccc(-c4ccccc4)c3)cc2)c1=O 1857747847 BAUVWSVZEGTGQC-UHFFFAOYSA-N 426.476 3.721 0 1 IHAF O=C1c2ccc(Br)cc2S(=O)(=O)N1CCc1cccc(Br)c1 1911581514 FQIOJINALXEVFF-UHFFFAOYSA-N 445.132 3.599 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13OC[C@H](C)C[C@H]3O)C(=O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356561808 GYOAEYHRXHQMSN-OWDBCGIBSA-N 444.612 3.864 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)cc1 2356863997 VKCMCLWMGCACJG-AOHZBQACSA-N 432.568 3.784 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769991 KWMUPCHGMSSWCP-CTNGQTDRSA-N 447.938 3.772 0 1 IHAF CCOC(=O)[C@@H](Cc1ccc2cc(C(=N)N)ccc2c1)c1ccc(O[C@H]2CCNC2)cc1 13735899 VWENWTAMDZAVEI-ZEQRLZLVSA-N 431.536 3.754 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1nccc2ccccc12 26264189 FUYWVLJIKTYOLC-NHTMILBNSA-N 447.579 3.735 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(C)=S)CC1 34987761 CBJSSVLICOSWBK-OAHLLOKOSA-N 432.565 3.516 0 1 IHAF COC(=O)Nc1ccccc1Nc1nc(C)nc(Nc2cc(OC)c(OC)c(OC)c2)n1 96273897 DXDQEECUDGPELE-UHFFFAOYSA-N 440.460 3.871 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119248596 AEDBOXCTQDATMF-WQCRBOFRSA-N 446.628 3.944 0 1 IHAF in-man CCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 200520727 ZFOLLFDANAKBTB-UHFFFAOYSA-N 432.883 3.797 0 1 IHAF COc1cccc(Oc2ccc3c(c2)[C@@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 201210134 RLCBOICFJMARAK-RIIRKCAYSA-N 435.524 3.601 0 1 IHAF Cc1nc2ccccc2nc1-c1cn2nc(N3CCCC3)cc(NC3CCOCC3)c2n1 206026688 ZVEFJRBOUBHAQK-UHFFFAOYSA-N 429.528 3.839 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CCO[C@@H]1Cn1ccc(-c2ccc(F)cc2)n1 210602857 IUKVYORLFBPJNK-JOCHJYFZSA-N 447.445 3.784 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3cccc(C(=N)NC(=O)OC(C)(C)C)c3)[nH]c2c1 587202189 AXHKKLLOCSHGBI-UHFFFAOYSA-N 428.514 3.874 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(N2CCCCC2)cc1)C(O)O 587584860 BIAXTKULMWEILJ-GJZUVCINSA-N 447.487 3.550 0 1 IHAF CC(=O)N1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587593541 KDWUUQQBRIKNEC-ZEQKJWHPSA-N 444.487 3.764 0 1 IHAF Cc1c(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587720891 OPFWCSWKJCCDSO-DYBLOJMWSA-N 430.268 3.898 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(-c2cnn(C)c2C)on1 587863213 VAXOVIZQVKWHSA-UHFFFAOYSA-N 431.374 3.963 0 1 IHAF O=C1c2ccccc2Nc2ccccc2N1Cc1cn(Cc2cccc3c2OCO3)nn1 653786694 NKQQRAOWVIRWMW-UHFFFAOYSA-N 425.448 3.959 0 1 IHAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974998 MAXVSCXLIBJMOG-VGOFRKELSA-N 431.870 3.859 0 1 IHAF C[C@]1(CC(=O)N[C@H]2CCc3ccccc32)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995837 PCZNQFIZWGTPAM-PNLZDCPESA-N 434.870 3.626 0 1 IHAF CC(C)(C)OC(=O)Nc1nc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cs1 963234893 RMQPYYAXQDRGSI-DOTOQJQBSA-N 426.498 3.727 0 1 IHAF COc1cccc2c1c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1 1772593464 MLSGFRHTZSGMGU-UHFFFAOYSA-N 441.597 3.758 0 1 IHAF CN1CCN(c2ncc(-c3ccc4c(NC5CCC(N(C)C)CC5)ccnc4c3)cn2)CC1 1857555555 RTHAONCTVLHOSA-UHFFFAOYSA-N 445.615 3.728 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC=C(C)CC2)[C@H](OC(C)=O)[C@H]1O 2356333432 RKOJSIKGEAYBDC-XUYAGRJESA-N 426.550 3.523 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O)NC1CCCCC1 2356423348 VVORZJWFMMDCHZ-VWPQPMDRSA-N 431.508 3.564 0 1 IHAF CCCCN(C=O)c1c(CC)nc2c(OCc3ccc(S(C)(=O)=O)cc3)cccn12 61927754 UHAJNPBUMRIKNW-UHFFFAOYSA-N 429.542 3.642 0 3 IHAF CC(C)CNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2100659 DQTVIHMCDFTDJQ-RUZDIDTESA-N 430.508 3.794 0 1 IHAF biogenic CCNc1cccnc1N1CCN(C(=O)[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 13651280 XFRCTEOFUJKTHL-VWLOTQADSA-N 438.572 3.577 0 1 IHAF COc1cccc2c(C(=O)N[C@H](C)Cc3ccccc3)c(C)n(CCN3CCOCC3)c12 13817277 QOIUGIXJHHEJCO-LJQANCHMSA-N 435.568 3.652 0 1 IHAF COc1cccc(-c2cn(-c3ccc(CN4CCC(O)CC4)cc3)c3ncnc(N)c23)c1 16051706 WUYMUVBIVVABRN-UHFFFAOYSA-N 429.524 3.635 0 1 IHAF in-vitro CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC 28384089 DARULOSHWFYGMX-UHFFFAOYSA-N 426.517 3.613 0 1 IHAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3)nc2n(CCC)c1=S 29553078 OXXVFXUYIZNIPH-UHFFFAOYSA-N 430.530 3.684 0 1 IHAF CN(C)CCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc2c1 45253017 CVCIQKJLZNEUAZ-UHFFFAOYSA-N 425.488 3.829 0 1 IHAF N=C(N)c1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccc(C(=N)N)cc2)cc1 49035143 ZZGKVUPVPHYWMI-UHFFFAOYSA-N 436.560 3.953 0 1 IHAF CC(C)(C)c1ccc(-c2noc(CCC(=O)Nc3ccc(N4CCOCC4)nc3)n2)cc1 70463020 SYNSHFARLVPZJW-UHFFFAOYSA-N 435.528 3.837 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCC3CCCCC3)cs2)c1 82082972 KVIDEEUYORESRP-AWEZNQCLSA-N 431.558 3.642 0 1 IHAF O=C(CCC1CCCC1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2 82204763 HIGGWGUVDWTOMA-UHFFFAOYSA-N 432.524 3.546 0 1 IHAF Cc1cnc(NOCC(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 87613021 LWLDRHGPHGDHLU-LJQANCHMSA-N 443.935 3.896 0 1 IHAF CC(C)NC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3ccc(Cl)cc3)C[C@H]21 95893827 IXQGSULPPDHCMH-AQNXPRMDSA-N 428.920 3.639 0 1 IHAF CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2C)CC1 100423295 WGBOTEMLMSBMCJ-SMQSCJQKSA-N 441.576 3.501 0 1 IHAF CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@@H](C5)[C@]4(O)C3)CCCC2 101027398 KMIKXCSNMIPVHA-HQVUIPKPSA-N 446.591 3.792 0 1 IHAF Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 102180907 VSNQFZHTBXSZIR-UHFFFAOYSA-N 446.212 3.671 0 1 IHAF O=C(NCc1noc(-c2c3ccccc3nn2CCn2ccnc2)n1)c1ccc(Cl)cc1 117047136 NRGOYJKAXLXOCA-UHFFFAOYSA-N 447.886 3.566 0 1 IHAF CN(C)C1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144210315 CIWYCKMVRFYNCZ-UHFFFAOYSA-N 441.539 3.930 0 1 IHAF N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 166140832 PILDZWLLMBHVDL-TZRRMPRUSA-N 428.536 3.550 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 169361543 XLAGJGYXKBDIQM-BSKZYBKDSA-N 432.571 3.809 0 1 IHAF COc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3C)no2)c(-n2nccn2)cc1C 218019337 GVFDXVKQDXCIBM-SFHVURJKSA-N 448.458 3.669 0 1 IHAF Nc1cnc(-c2ccc(C3CCC3)c(OCCN3C(=O)c4ccccc4C3=O)c2F)cn1 224565688 ONRDSBNUWWKNQQ-UHFFFAOYSA-N 432.455 3.807 0 1 IHAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)o1 586930209 AOJHZNZMTGYUJT-UHFFFAOYSA-N 438.225 3.855 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccnc(OC)c4[nH]3)ccc2s1 587034302 RXCBGSQMWZEDKK-UHFFFAOYSA-N 440.481 3.513 0 1 IHAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccnc4[nH]2)cn3C2CC2)C1 587171982 BVDFMRUUUFQWJL-AWEZNQCLSA-N 432.503 3.731 0 1 IHAF COC(=O)c1cc2[nH]c(-c3cc(I)ccc3F)nc2cc1OC 587182100 FJQDKIZAOLGLER-UHFFFAOYSA-N 426.185 3.769 0 1 IHAF COc1ccc(-c2nn3ccnc(O)c3c2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436352 OFFSOJYMUWMFDR-WAIKUNEKSA-N 429.432 3.608 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C(=O)c1ccc3ncnn3c1)(c1cccc(C)n1)CC2=O 587485226 QOOUQYQBUXATOX-VWLOTQADSA-N 442.475 3.834 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773770 JJYFNUXWXBQLBV-LAJNKCICSA-N 446.320 3.885 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CSC(=S)N1CCCC1 587869482 IQZYHLJESFGDNU-UHFFFAOYSA-N 430.477 3.727 0 1 IHAF CC(=O)[C@H]([C@@H]1CCC(=O)N1)[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778761 RQANMZXOMKVRHP-HWHXTQLESA-N 441.572 3.537 0 1 IHAF Cc1c(O)ccc2c1[C@@H](c1cc(Cl)ccc1N1C[C@H](C)O[C@H](C)C1)N[C@H](C(=O)O)C2 963506053 DSBKDPQCTFMKTH-KUQVFJBBSA-N 430.932 3.656 0 1 IHAF COC(=O)[C@@H]1[C@H](C)CC(=O)C[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963832703 ROJIHOYYRIJYOR-KDLRFSOSSA-N 432.520 3.876 0 1 IHAF CC(C)CN(C)C(=O)C1CCN(Cc2cccc(NC(=O)c3cncc(F)c3)c2)CC1 1772597973 XJWUHOHPZSEMAG-UHFFFAOYSA-N 426.536 3.799 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCC(F)(F)C1 1857655529 UAKLITDMWWPMJS-DLBZAZTESA-N 436.524 3.995 0 1 IHAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@H](CC)OC(=O)[C@H](C)[C@@H]2CC[C@H](C[C@H](O)CC)O2)O1 2356716061 ARDYSKFJCQGKCQ-POFXHGHASA-N 442.593 3.790 0 1 IHAF COc1cc([C@@H](O)[C@H](CO)Oc2c(OC)cc(-c3ccccc3)cc2OC)ccc1O 2356866757 WHCVAWWOUGIJPS-XZOQPEGZSA-N 426.465 3.558 0 1 IHAF CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O 3959042 CQRCDHRWALTPAG-UHFFFAOYSA-N 443.551 3.507 0 3 IHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61896161 GYPGQMAXVIJYMK-DEOSSOPVSA-N 440.565 3.844 0 3 IHAF CCN(Cc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccccc1Br 61924414 FSFOKTWKTYGFGF-UHFFFAOYSA-N 444.347 3.686 0 3 IHAF O=C([C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 767099 DRUDMTYWOXPOPS-HKUYNNGSSA-N 433.277 3.539 0 1 IHAF O=C(NCC[C@@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)OCc1ccccc1 5923644 NARQDPVFRIMABC-OAHLLOKOSA-N 428.432 3.756 0 1 IHAF CC(C)[C@@H]1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26992936 BNJVXPHUCHCJOE-NSHDSACASA-N 432.325 3.990 0 1 IHAF Brc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 38389673 XOVKSCAELXYJEF-UHFFFAOYSA-N 446.301 3.940 0 1 IHAF COc1ccc(/C=C2/C[C@](CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1 40892393 SWFSVQVZKSYKNO-IXMGXUHHSA-N 436.382 3.632 0 1 IHAF COc1ccc(COc2ccc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1 49050465 PBZWVVJQSVNNDB-UHFFFAOYSA-N 447.495 3.635 0 1 IHAF CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)c(F)cc1OCCO 49793038 FPAGTDZCHLDYCL-UHFFFAOYSA-N 429.492 3.813 0 1 IHAF in-vitro C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCC2=CC(C(N)=O)=CC[C@@H]21 58498226 TZGHJRPUBWXMCC-DQXHVOOISA-N 435.543 3.636 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccn(C)c3)c(C)c12 72178955 NFFDJRVPMUPFOE-UHFFFAOYSA-N 428.496 3.551 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085480 XBBYWRBKVUKMBX-KRWDZBQOSA-N 435.977 3.952 0 1 IHAF COc1ccccc1CNc1nc(NCCCn2ccnc2)nc2cc(OC)c(OC)cc12 82126455 RKHTWDRINSYPDF-UHFFFAOYSA-N 448.527 3.966 0 1 IHAF Cc1c(C(=O)NCC(c2ccccc2)c2ccccc2)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-] 102795660 WATRYCGDJUUJAP-UHFFFAOYSA-N 433.895 3.630 0 1 IHAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ncn[nH]2)c1OC 219847804 NIZZKZVVPISYHV-UHFFFAOYSA-N 448.462 3.565 0 1 IHAF Cc1c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)ccc2c1cnn2C 225056801 ROOZLERVJHTBHH-UHFFFAOYSA-N 430.493 3.688 0 1 IHAF CCC[C@H]1CC[C@H](c2ccc(Nc3snc(O)c3C(=N)NC[C@@H](O)CO)cc2)CC1 253994918 WUOGRGRIGKKWNI-IIDMSEBBSA-N 432.590 3.934 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2ccccc2Cl)cc1 299861973 IXKTZYSXGKMTDA-XMSQKQJNSA-N 439.924 3.962 0 1 IHAF COc1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1 587108341 IVBNZCSQHMTIEH-AWEZNQCLSA-N 426.420 3.511 0 1 IHAF C[C@@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129607 YKRVAODWDUJIOW-YFKPBYRVSA-N 425.795 3.545 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587233198 KKPGBAQNONVRKN-HOTGVXAUSA-N 436.578 3.754 0 1 IHAF N[C@H](CC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O 587332958 GYRBSFDJQAALDG-JLRUASKGSA-N 435.451 3.978 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587734224 UJCFEJAFLWITQC-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF Cc1cc2ncc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)n2cc1Br 963226123 KJSLIYAVQWCDMN-FXAWDEMLSA-N 437.297 3.642 0 1 IHAF C[C@@]1(CO)[C@H]2Cc3sc(-c4ccsc4)nc3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O 2356311798 QGHTULVZBNTFNI-BHWZKJIWSA-N 446.638 3.956 0 1 IHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@H](NC(=S)Nc3cccc4ccccc34)CO[C@@H]12 2356826781 HKDYVGNGBNGKRJ-YSFYHYPLSA-N 449.532 3.910 0 1 IHAF CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@@H]2Nc2ccc3c(c2)OCCO3)CC1 6577466 OOTYYBKURIDEQE-JOCHJYFZSA-N 437.496 3.645 0 3 IHAF CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCc2cccc(Cl)c2)sc1=O 61908834 IYBKYBPIBVZWGB-UHFFFAOYSA-N 430.913 3.775 0 3 IHAF CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CCC2)cc1 8591154 BQGFONITRZJJEB-AWEZNQCLSA-N 427.526 3.524 0 1 IHAF Brc1cccc(Nc2ncnc3cnc(NCCCN4CCOCC4)cc23)c1 21289135 OJRQYIAKSVOWNZ-UHFFFAOYSA-N 443.349 3.665 0 1 IHAF COc1ccc(F)c(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 22926689 VQCLRBBNBBREIV-UHFFFAOYSA-N 442.531 3.511 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29129033 PTECGOCJXJPCQL-DCPHZVHLSA-N 439.986 3.807 0 1 IHAF CN(Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 34661615 GUUAOTGRAGARIQ-IBGZPJMESA-N 426.389 3.595 0 1 IHAF CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1 35998204 SPASPLFBANPFIF-UHFFFAOYSA-N 443.565 3.927 0 1 IHAF CN1CCN(Cc2c3c(nc4cc(Cl)ccc24)-c2cc4ccccc4c(=O)n2C3)CC1 58651188 PGZUCVXWIXOYTC-UHFFFAOYSA-N 430.939 3.979 0 1 IHAF COc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(Cl)cc4)cn3n2)cc1 72170821 QXLGKPPNQUSZEU-UHFFFAOYSA-N 439.899 3.501 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085578 RDTPLGWALKAFEX-UNMCSNQZSA-N 433.508 3.737 0 1 IHAF CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2N2CCCCC2)cn1 96270022 RYPQPFCZELWLRF-UHFFFAOYSA-N 440.588 3.815 0 1 IHAF O=S1(=O)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1 113134551 JABDFUFLQGAQCU-UHFFFAOYSA-N 440.447 3.532 0 1 IHAF CC(C)NC(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 142196974 NVHXRZWRLSSBNX-LLVKDONJSA-N 439.566 3.967 0 1 IHAF C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1Cc1ccccc1F 143868484 VNNBILOBQFFMNS-MRXNPFEDSA-N 435.503 3.524 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccccc1OC(F)F 146102539 HNPLFVDQAVCPLO-QGZVFWFLSA-N 447.482 3.737 0 1 IHAF CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(Br)c3)ncn2)c1 204165663 IGMFZMWEIHCRKO-UHFFFAOYSA-N 434.319 3.634 0 1 IHAF c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCOCC1 221265293 PWYAKJODXHPIHA-QFIPXVFZSA-N 435.597 3.773 0 1 IHAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3F)ccc2Cl)[C@H]2C[C@H]2O1 226070428 CPSNTABRDWAUIZ-UCMVZMLTSA-N 427.238 3.678 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257474121 LLBKWFWTEWVDKM-XHHXRVTNSA-N 448.644 3.735 0 1 IHAF CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2cccc3c2OCCO3)cc1 299836117 GLTBQIQVABRDDZ-OAHLLOKOSA-N 426.416 3.731 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586947205 YTGJJEADFZWEEX-LLVKDONJSA-N 441.340 3.697 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(F)c(F)c5[nH]4)nc3n2)cn1 587129460 ZKOVQIJKFSQTLN-UHFFFAOYSA-N 444.396 3.885 0 1 IHAF C[C@@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573622 TWFAEFSQVCAUHK-REWPJTCUSA-N 434.404 3.842 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](c3ccco3)Cc3nc(N)ncc32)N1 587745018 IYGRNCCXUSRDMU-ZZPLEAIBSA-N 443.320 4.061 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770372 QARZVEFYESIIAZ-PRWKNARSSA-N 432.293 3.647 0 1 IHAF O=C([C@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21)N1CCOCC1 653728680 JQVCRJIRZFBDEC-JOCHJYFZSA-N 446.572 3.975 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)C1(C)C 962667573 NJLGVFRVDALDHZ-RPBOFIJWSA-N 439.556 3.948 0 1 IHAF COc1cc(OC)cc([C@@]2(c3ccc(C)nc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963017627 BZWNWXQMYFBWGJ-MRDQGFSESA-N 429.520 3.752 0 1 IHAF COc1ccc2c(Br)ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2n1 963513104 YCQQYSICGLBOAW-OXJNMPFZSA-N 443.297 3.708 0 1 IHAF O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F 1772605422 DGRMYFOOKNVOCV-UHFFFAOYSA-N 442.919 3.854 0 1 IHAF O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCC(O)CC5)nccn34)ccc2N1 1857565402 SZQMMRIOKUZAEQ-UHFFFAOYSA-N 443.482 3.658 0 1 IHAF O=C(N=c1[nH][nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)c1ccccc1 1857586314 ALVAINAZIWTQGR-UHFFFAOYSA-N 432.505 3.808 0 1 IHAF O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1C1CCCC1 1857613856 HAUBGVVGFGEVPH-HNNXBMFYSA-N 437.454 3.798 0 1 IHAF CN(C)CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857748309 LOGMAKCZZKUFKB-SFHVURJKSA-N 448.951 3.892 0 1 IHAF COc1cc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc(OC)c1OC 2356533531 IUVZMVGCUJCMQX-KKSFZXQISA-N 429.492 3.636 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccccc2F)C[C@@H]1C 2459350 KTCWFIGYADCPLY-JTQLQIEISA-N 427.295 3.687 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4208378 HECFQRVAMZLHST-NNHSVBFJSA-N 430.932 3.964 0 1 IHAF O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=NC[C@H]4O)c1)CCCC2 13861946 XFACVNHRKQEKLU-HSZRJFAPSA-N 444.535 3.849 0 1 IHAF CC(C)CCCN1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 27102153 VZMKKJHOVVQXEL-VXKWHMMOSA-N 445.604 3.523 0 1 IHAF CCCCCOc1cccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)c1 28005835 FLVULROWBMBEMN-YVNCXZRQSA-N 435.484 3.933 0 1 IHAF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@H](O)COc1ccccc1OC 40833669 NPWADNHNCUFFEA-KRWDZBQOSA-N 430.888 3.829 0 1 IHAF COc1c(Cl)cc(Cl)cc1CN1C(=O)CNC(=O)[C@@H]1Cc1c[nH]c2ccccc12 71294957 CCPCLVJTMNEWFI-SFHVURJKSA-N 432.307 3.553 0 1 IHAF Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl 71318302 INPZJTQIZICEOJ-UHFFFAOYSA-N 428.964 3.909 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCCCCN(C)C)co2)cc1 82069202 JBULDXRMMATCQG-QFIPXVFZSA-N 449.551 3.876 0 1 IHAF COc1cc2nc(N3CCCN(C)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82131119 QCHHNWAGSCGGHK-UHFFFAOYSA-N 439.535 3.583 0 1 IHAF O=C1NCc2ccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cc21 84652524 SXHXSFDRRRWGRB-UHFFFAOYSA-N 435.871 3.856 0 1 IHAF CN1CC[C@]23Cc4nc5cccc(C(F)(F)F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 95558753 CQJGLYPYRSUYPN-WXFUMESZSA-N 440.465 3.987 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC5CCCCC5)CC(=O)N4[C@H]3CO)cc2)c1 95797902 VDSDSBJSWYZWLS-USZFVNFHSA-N 447.579 3.675 0 1 IHAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@H]1CC[C@H](C(=O)Nc2cccc3cccnc23)CC1 101272461 UQOJIGPIMOLYHM-IRWMXIAFSA-N 429.520 3.787 0 1 IHAF COCCOc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696314 UBRKIHUMTQKGPQ-SFTDATJTSA-N 441.549 3.932 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CCO[C@H]1Cn1cc(-c2ccc(F)cc2)cn1 210603166 HZPHNFDZCIDMJU-QFIPXVFZSA-N 447.445 3.784 0 1 IHAF COc1cc(OC)c2[nH]c([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)nc2c1 586939259 ZSOBIWRNFFKEGP-MRXNPFEDSA-N 449.598 3.970 0 1 IHAF COC(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1OC 587003022 IYNFOMVYMZFHMR-JTQLQIEISA-N 445.269 3.756 0 1 IHAF Brc1cnc2c(-c3nc4ncc(I)cc4[nH]3)cccn12 587007888 UTFOJPRNORYHTH-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)ncnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054569 GLCWVUPFJMWVAU-AWEZNQCLSA-N 446.294 3.930 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCO4)[C@H]2CCCO[C@@H]2C1(C)C 587240513 VDOQQSGPQMSJAC-LBDOCTSOSA-N 429.517 3.889 0 1 IHAF O=C1C[C@@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587518140 BOMKKRFSUDRTLZ-NBGIEHNGSA-N 435.476 3.765 0 1 IHAF Cc1c(-c2cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c3ccccc3n2)cnn1C 587652950 PLFIXDHOVCCBDE-UHFFFAOYSA-N 429.867 3.996 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587704650 JGWZZIGHEWZCKO-ABKXIKBNSA-N 434.231 3.887 0 1 IHAF Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4cnc(N)nc4)ccc3ncc21 653852904 GOCGQGAPYJAGKU-UHFFFAOYSA-N 436.397 3.935 0 1 IHAF CCCn1nc(C(=O)OC)cc1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962635463 IAWIIGZMLCUTTM-BWKNWUBXSA-N 430.552 3.916 0 1 IHAF Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2[nH]c(=N)[nH]c2c1 1857609725 URPJDHQMHWHBKN-UHFFFAOYSA-N 439.523 3.944 0 1 IHAF C[C@@H](c1ccccc1C(F)(F)F)c1nc(C(=O)NCc2ccccc2)c(O)c(=O)n1C 1857654555 NLAGLJFXDGQTQV-ZDUSSCGKSA-N 431.414 3.587 0 1 IHAF CC(=O)O[C@H]1C[C@@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]12O 2356475063 NKANCEACKQLYCR-PGKXWQMHSA-N 444.568 3.784 0 1 IHAF CC(=C[C@H](O)[C@H](O)[C@H](C)C1=CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3C(C(=O)O)=CC[C@H]12)C(=O)O 2356496550 XHFDLHDZJBWKEA-LIPWIAAFSA-N 432.557 3.795 0 1 IHAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4F)cn23)c1 61903896 BJXFUMUBSYQNQM-UHFFFAOYSA-N 445.498 3.667 0 3 IHAF COc1ccccc1C[C@@]1(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61907194 ZCDIBZMFUYDSCG-HSZRJFAPSA-N 428.554 3.759 0 3 IHAF CN1O[C@](C)(CC(=O)N2CCc3ccccc3C2)N=C1c1ccc(Br)cc1 205229657 LCXGOESIDJRKPF-OAQYLSRUSA-N 428.330 3.764 0 3 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H](C)CN(C)C 771966 LDRUZTNCTPOYFP-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCOC)cc1 4152896 ABEILVJQWVIPDX-GGAORHGYSA-N 426.513 3.729 0 1 IHAF Cc1nn(CC(F)(F)F)c(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1C(=O)O 13760990 VVBSIPJTMWPGIV-UHFFFAOYSA-N 442.401 3.890 0 1 IHAF CC(C)CNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCCC1 28822916 ADNVRQBIELTLTL-QFIPXVFZSA-N 433.552 3.820 0 1 IHAF CN(Cc1nc2ccccc2n1C[C@H]1CCCN(CCO)C1)[C@H]1CCCc2cccnc21 35902107 OGKYHMHLZSDZND-RDPSFJRHSA-N 433.600 3.645 0 1 IHAF COc1cc2nc3occc3c(OC)c2cc1OC[C@@H](OC(C)=O)C(C)(C)OC(C)=O 36375312 SNUSOMZQRXBWIE-LJQANCHMSA-N 431.441 3.650 0 1 IHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccccc5O4)ccc3O[C@H]2CO)ccc1O 71319444 JSHOVYZEPZPJOC-TUSQITKMSA-N 434.444 3.981 0 1 IHAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N(C)CCc3ccccc3)n2)cc1 82067264 MMOVENRXFCHNNK-UHFFFAOYSA-N 437.544 3.782 0 1 IHAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc(-c2cc3ccccc3o2)cc1 147842826 NJWIHJVBNIAIOH-UHFFFAOYSA-N 428.491 3.548 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCC4)c3Cl)C2)cc1 261107433 HQNANQKVGTUQIE-IFXJQAMLSA-N 430.936 3.916 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(Cn1cc(I)c(C)n1)CC2=O 587468540 JAIBLNIVWQXCIE-SFHVURJKSA-N 440.281 3.878 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587740938 ZBDWVMQQVDVGDS-MLCYQJTMSA-N 428.298 3.683 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587761265 ABDCOPZNFJAMTL-BIBXISHDSA-N 436.325 3.613 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC 587770179 PNZYLVSMNMKSSF-BJOHPYRUSA-N 441.297 3.641 0 1 IHAF C[C@H](Cc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1)NC(=O)OC(C)(C)C 587923810 PVWJQBHGINEUET-CYBMUJFWSA-N 425.576 3.662 0 1 IHAF CCn1nc(C)c(C(=O)OC)c1[C@@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN12 962646652 SXBALRSIYAVLDS-QPPBQGQZSA-N 430.552 3.834 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CC(F)(F)F)C=C[C@]12NCCc1cc(-c3ccccc3)ccc12 962664542 OQCHTGPKLXDNLX-NFBKMPQASA-N 444.453 3.792 0 1 IHAF CN1C(=O)C[C@H]2CN[C@@](CCC3OCCCO3)(c3cc(F)ccc3F)c3cccc1c32 963028769 PEWKULQQNFYELW-IZHWHUGBSA-N 428.479 3.805 0 1 IHAF CCCCc1nc2c(=N)[nH]c3cc(C(=O)OC)ccc3c2n1CCCCCC(=O)OC 1857746796 JZCXGNMHYQRIDY-UHFFFAOYSA-N 426.517 3.860 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1[C@H]2O 2356671830 NFIWDODYYNWZLI-FZSWRXECSA-N 428.525 3.950 0 1 IHAF O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccccc2Cl)C1 6041910 IJIHYAYVEBCUAM-HUUCEWRRSA-N 431.275 3.576 0 1 IHAF CCCn1cc2c(nc(NC(=O)Nc3ccccc3OC)n3nc(-c4ccco4)nc23)n1 13472355 ZYQMTELMKXLVHN-UHFFFAOYSA-N 432.444 3.797 0 1 IHAF CC(=O)Oc1c(OC(C)=O)c(O)c2c(=O)cc(-c3ccccc3)oc2c1Br 13584571 NTXZFYNQSHRXSP-UHFFFAOYSA-N 433.210 3.779 0 1 IHAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccc(F)cc2)c1=O 25208394 CDOKJRFUTFKEIS-WBVHZDCISA-N 425.504 3.622 0 1 IHAF biogenic C[C@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F 95605503 SAJHJLBNBLIXLI-MRXNPFEDSA-N 433.217 3.975 0 1 IHAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95795108 AWOAWKSUOZEGPG-SONWIMMPSA-N 434.511 3.594 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95873947 FXRYMTSBZMVEHX-CCDWMCETSA-N 437.584 3.705 0 1 IHAF O=C(NCCCN1CCC(c2nc3ccccc3s2)CC1)[C@@H]1COc2ccccc2O1 169312202 KHBCMRWRDFLBAO-NRFANRHFSA-N 437.565 3.822 0 1 IHAF C[C@@]1(c2sc(-c3cncc(C#N)c3)cc2Cl)CS(=O)(=O)C2(CCCC2)C(N)=N1 207728656 ZWWURSGYFFYEPL-SFHVURJKSA-N 434.974 3.649 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255263959 RYCUBFVMMAWZKH-NCCHPTKISA-N 448.644 3.735 0 1 IHAF COc1cncc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140967 LDCNTIYBUMIMBI-CQSZACIVSA-N 426.901 3.825 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1)c1ccc(F)cc1 587170157 KNRPLXLLSTYAFD-UHFFFAOYSA-N 433.515 3.537 0 1 IHAF COC(=O)c1c(NC(=O)C[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc2c1CCC2 587452520 NUAHQUKGXPABQX-FATZIPQQSA-N 441.505 3.567 0 1 IHAF C[C@]1(COc2ccccc2OCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596302 QQRLTACSHADAHT-ZJSXRUAMSA-N 436.416 3.655 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCOCC3)nc3ccccn23)N1 587776937 ZEMDNABSYNJFKH-ORAYPTAESA-N 445.336 3.696 0 1 IHAF Cc1cc(-c2nc(-c3cc(F)c(OC[C@H](N)CO)cc3Cl)no2)cc(CC(C)C)n1 653753977 GERZIJBHMGUQDR-CQSZACIVSA-N 434.899 3.796 0 1 IHAF Cn1c(=O)c(C(=O)Nc2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 653798248 PGFXUUHEUAWSGC-UHFFFAOYSA-N 428.427 3.945 0 1 IHAF Cc1cnc2c(N3CCOC[C@@H]3C)cc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nn12 1772600150 NSBZLJYTQXCINL-KRWDZBQOSA-N 443.511 3.969 0 1 IHAF C=CC(=O)N1CC[C@@H](n2cc(-c3cc4cc(OC)cc(OC)c4s3)c3c(N)ncnc32)C1 1857604224 XJYAEHFIXFRYPU-CQSZACIVSA-N 449.536 3.872 0 1 IHAF CC(C)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)NCCCc1ccccc1 1857654221 QXTQFDAZNXNFPM-UHFFFAOYSA-N 431.602 3.532 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 2136712 JOTRMFXMUYKPIU-GOSISDBHSA-N 426.513 3.683 0 1 IHAF biogenic CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 4152357 SAEMMZLCFRKKHF-OWSXEPHWSA-N 439.556 3.642 0 1 IHAF Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4ccco4)C[C@H]2C(=O)N3)c1C 8300219 CEDQSSZRCJLZLG-AVRDEDQJSA-N 443.503 3.919 0 1 IHAF biogenic O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1 13601728 LKNVCDRXNOTZEB-QFIPXVFZSA-N 428.423 3.558 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 13675694 KRJVPVGVFUQQGQ-DPLHUUCSSA-N 436.485 3.957 0 1 IHAF COc1cc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc(OC)c1OC 15052258 NWRLYINQCJFPSZ-CKZJNZIISA-N 446.540 3.960 0 1 IHAF biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)c1 15953587 JDAGPWOCCGESNM-RDGATRHJSA-N 441.487 3.655 0 1 IHAF biogenic O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1NC(=O)/C=C/c1ccc(O)c(O)c1 34047201 JHSQARFEZMHCPE-MKICQXMISA-N 432.432 3.813 0 1 IHAF CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@@H]1CCCN(C)C1 34207845 WKEZGEHTYROLRA-MRXNPFEDSA-N 438.553 3.935 0 1 IHAF O=C(c1ccc2[nH]c(=O)c3c(c2c1)CCSC3)N1CCN(C2CCCCCC2)CC1 103174149 APDLODMGSNZNGW-UHFFFAOYSA-N 425.598 3.798 0 1 IHAF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@]4(C)[C@H]3CC[C@]12C 169358442 VIEAYNHJEKMQJK-SMIYNLNTSA-N 448.648 3.933 0 1 IHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1cccc[n+]1[O-] 169695062 USYMWIOXJSMHKD-UXHICEINSA-N 434.517 3.937 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)CN(C)C)no2)cc1C#N 202703328 ZLESCMZZGOACRY-NRFANRHFSA-N 445.523 3.728 0 1 IHAF NC1=N[C@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)(C(F)F)[C@@H]2C[C@@H]2O1 226108057 INIRAFGCTHHCSF-VZSAFFHGSA-N 427.238 3.835 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CCCCC4)ncc23)ccn1 261153780 PLTYLABVWUDNLL-CTNGQTDRSA-N 433.560 3.960 0 1 IHAF O=C(c1c(F)cccc1-n1nccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261167796 SGBSAQGVDFRKJX-JLZZUVOBSA-N 447.392 3.502 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586938689 XQUIWJXVPNQFNG-CYBMUJFWSA-N 445.570 3.534 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccnc(N)c2[nH]1 586995880 KKAUXXFYXKUEGI-CQSZACIVSA-N 446.349 3.981 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587042167 IZAIVUHDABHKEE-LBPRGKRZSA-N 426.336 3.732 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)c(N3CCOCC3)c2c1 587649224 MNNOKSWIRACUHA-UHFFFAOYSA-N 435.343 3.838 0 1 IHAF CN(c1ccc(-c2csc(/C(=C\c3ccccc3O)C(=O)O)n2)cc1)S(C)(=O)=O 587923774 NHLFKJCYPHPQJC-LFIBNONCSA-N 430.507 3.537 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2C(=O)c2cc(N)c(Cl)cc21 962935114 YDDOFFXPSFDFNM-RUZDIDTESA-N 431.923 3.606 0 1 IHAF Cc1ccccc1-n1nccc1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963154374 XDVWEMSVSYJPQY-ROUUACIJSA-N 440.525 3.973 0 1 IHAF CC(=O)OC[C@H]1[C@@H]([C@H]2C[C@H](OC(C)=O)CC2=O)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356304631 WQGKVJBRHWQVGQ-GJAPUVGUSA-N 448.556 3.947 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O)NC1CCCCC1 2356423346 VVORZJWFMMDCHZ-SJBKTWHCSA-N 431.508 3.564 0 1 IHAF CCNC(=O)CCCC=CC[C@H]1[C@H](C=C[C@@H](O)C2Cc3ccccc3C2)[C@@H](F)C[C@H]1O 2356711753 VABRORXFVJOSHQ-AMGAHSPLSA-N 429.576 3.906 0 1 IHAF CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C)CCCc1ccccc1 61898624 IAIYJLMRLUDRAW-UHFFFAOYSA-N 435.616 3.989 0 3 IHAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61906446 IVSOLYVDOXZPGM-JOCHJYFZSA-N 446.507 3.930 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCOC)cc1 4152898 ABEILVJQWVIPDX-JTHBVZDNSA-N 426.513 3.729 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN1CCOCC1 4213514 OWJVOLFTPLKHPR-SFTDATJTSA-N 439.959 3.941 0 1 IHAF C/C=C(\C)C(=O)Oc1c(O)c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(OC)cc3)oc12 14437215 MJKSKSYTKXRLCZ-IZZDOVSWSA-N 442.420 3.769 0 1 IHAF CCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 16032675 ITKRNTJIELMOCI-DNQXCXABSA-N 445.563 3.864 0 1 IHAF biogenic O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)C1CCCC1 25199873 KLAVIHUUDNVVKM-VGSWGCGISA-N 435.499 3.724 0 1 IHAF biogenic Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1 38940638 FRFBWAJTOSLKJT-UHFFFAOYSA-N 436.943 3.892 0 1 IHAF COc1cc([C@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC 45496274 WTUIFFXUOLBGHP-QGZVFWFLSA-N 447.237 3.530 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(c4ccccc4)CC3)CC2)c2ccccc21 49054573 RGMDBHIVIDBPLQ-UHFFFAOYSA-N 446.595 3.912 0 1 IHAF CCOc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)s2)cc1OCC 72124684 XHCRWOXWFIBSGB-UHFFFAOYSA-N 441.509 3.955 0 1 IHAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95868843 DOVAWVSUEVQMJN-BFLUCZKCSA-N 444.506 3.612 0 1 IHAF O=C(NCCCNc1nc(Nc2cccc(N3CCCC3=O)c2)ncc1C1CC1)C1CCC1 95920718 SLUGBVRQTHMCKF-UHFFFAOYSA-N 448.571 3.943 0 1 IHAF in-vitro COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)OC 169003790 RIVWPOSKFAXCII-TYKWCNGQSA-N 444.616 3.875 0 1 IHAF CN1[C@H]2CC[C@H]1c1c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 169700231 MOSVKKKFWWALMP-RXVVDRJESA-N 426.520 3.995 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cc(F)ccn2)C1 225980690 BQLDYJPJZLTJQB-UHFFFAOYSA-N 425.773 3.672 0 1 IHAF CCS(=O)(=O)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587003302 STUVNQYCDFYZCK-UHFFFAOYSA-N 433.331 3.711 0 1 IHAF O=c1c(-c2nc3c(S)nc(S)nc3[nH]2)cc(Br)cn1Cc1ccccc1 587006174 JMWCCKDLNPGBOB-UHFFFAOYSA-N 446.355 3.570 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(F)cc1 587170165 KZWOPYDGYRIHBF-UHFFFAOYSA-N 425.441 3.941 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(Br)c[nH]c-2n1 587181607 WRIRIBWOZGAPOG-ZCFIWIBFSA-N 447.078 3.506 0 1 IHAF CC(C)(C)[C@]1(Cn2cc(C(=O)O)nn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342815 PVXHFWJZZIHZAB-AUSIDOKSSA-N 439.443 3.665 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cnc3[nH]cc(I)c3c1)O2 587387755 WIWNKNQRKBDJPR-GOSISDBHSA-N 433.249 3.939 0 1 IHAF COC(=O)COc1ccc([C@@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440004 NEYRMMQNDPUDPE-QFQXNSOFSA-N 430.456 3.938 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587585021 BZYOPFHPSDNTRT-BVAGGSTKSA-N 444.487 3.764 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587775169 RFRHXQBMEYGZFX-SPEXSUQZSA-N 441.341 3.583 0 1 IHAF CCn1c(=O)n(C[C@H]2CC[C@H](NC(=O)c3cc(Cl)cnc3C)CC2)c2ccncc21 653682152 ORXGZRCAMUJXAY-JCNLHEQBSA-N 427.936 3.564 0 1 IHAF COc1ccc([C@]2(CCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1F 962732184 XWUYLWBMKSDEAZ-UZLBHIALSA-N 425.378 3.588 0 1 IHAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)n2)cc1 1857602618 UKOHSEHYLADCOC-QGZVFWFLSA-N 442.475 3.830 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc5cc(Cl)ccc5o4)[C@@H]3C2)c1 1857743748 JGXJJPWZJPFIBR-MGPUTAFESA-N 448.914 3.721 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356576124 OQTHMXQOIPMBIV-LNLDNNHQSA-N 448.644 3.737 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCC(C)(C)CO 770953 JHBKYKAQCHEYCI-FYYLOGMGSA-N 440.540 3.711 0 1 IHAF COc1ccc(CCNC[C@@H](O)COc2cccc3c2[C@@H]2CCCCC[C@]32O)cc1OC 27880388 DZPPRXOVUPKCCT-BVFVYWQFSA-N 441.568 3.525 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 28526098 VYIGMHGPPXZYPW-SNLAVWLJSA-N 443.551 3.714 0 1 IHAF CC(C)Cn1c(C(F)(F)F)nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2 28956687 IEVRTWAYWAATLW-OAHLLOKOSA-N 444.448 3.681 0 1 IHAF NC(=O)c1cnc(NCCc2cc(Cl)c(O)c(Cl)c2)nc1NCc1ccccc1 40874065 XMLMYYOGDSMUCF-UHFFFAOYSA-N 432.311 3.855 0 1 IHAF Cc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)s1 40933357 QRLYKVMXUHPIDV-LJQANCHMSA-N 434.583 3.927 0 1 IHAF CCCC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 68244707 JNYBGLIQEADLQH-GOSISDBHSA-N 448.523 3.613 0 1 IHAF FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC5(CCNCC5)C4)nc32)c1 73292590 GUNWLRDFSJIUEI-UHFFFAOYSA-N 432.450 3.906 0 1 IHAF NS(=O)(=O)c1c(F)cccc1NS(=O)(=O)/C=C/c1ccc(-c2ccccc2)cc1 144125562 SCCYHNSRBRDKHV-BUHFOSPRSA-N 432.498 3.553 0 1 IHAF CN(C)C(=O)CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144857375 CPGGZTPOTUDCKJ-JOCHJYFZSA-N 445.441 3.723 0 1 IHAF COc1ccc(COc2ccn(CC(=O)c3ccc(CN4CCCC4)cc3C)c(=O)c2)nc1 169711484 WOJJCWUUTIVMAS-UHFFFAOYSA-N 447.535 3.618 0 1 IHAF Cn1c([C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F 202520480 ISORFTZHUCBFJY-HNNXBMFYSA-N 444.866 3.750 0 1 IHAF CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(-c2nn[nH]n2)c1 224887692 XITBEQMXRBXUFN-UHFFFAOYSA-N 428.452 3.770 0 1 IHAF C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@@H](c3cccc(C(F)(F)F)c3)C2)cc1 261141616 NEAUYJPQWOBRQT-FOIQADDNSA-N 442.503 3.889 0 1 IHAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586938787 RFAMIOMQVZRCSW-IBGZPJMESA-N 432.933 3.777 0 1 IHAF COC(=O)c1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348861 OKCCJNCCGYHCIJ-HYBUGGRVSA-N 433.391 3.524 0 1 IHAF C/C=C(\NOCC)[C@@H]1C(=O)C[C@@H](c2c(C)cc(C)cc2C)c2cc3c(O)nc(O)nc3nc21 587556563 XNOCIDNGYDQHIM-QMRXBCIXSA-N 448.523 3.994 0 1 IHAF COc1cc(N2CCOCC2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584763 AXBLIJKWTOLWMF-DHLKQENFSA-N 433.460 3.940 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585360 CQCDRXGZEOCPLM-CYFREDJKSA-N 430.416 3.530 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 587773624 KGZNYECXANPXPP-IVZQSRNASA-N 449.364 3.923 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)NCCc2cccc(-c3ccccc3)c21 962666513 MUKYCDQUDCIHHF-AREMUKBSSA-N 429.472 3.604 0 1 IHAF COc1c([C@H](CC(C)(C)O)OC(C)=O)ccc2c1Oc1c(O)cc(C)cc1COC2=O 2356854424 ROOKOBLAFUOGRQ-SFHVURJKSA-N 430.453 3.937 0 1 IHAF CC(=O)Nc1ccc(NC(=O)c2csc(N3CCN(Cc4ccccc4)C3=O)n2)cc1 205215316 FBRKBBWZIUCLGQ-UHFFFAOYSA-N 435.509 3.796 0 3 IHAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC[C@@H]1CN1CCCCC1 22933686 HAJPJLMUWGYXIF-OAQYLSRUSA-N 449.603 3.594 0 1 IHAF Cc1c(CNc2cc(C(F)(F)F)ccc2Br)cnc2nc(N)nc(N)c12 27564342 FLKDFJNWRDJUHL-UHFFFAOYSA-N 427.228 3.891 0 1 IHAF COC(=O)[C@@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O 28522050 DRCHMALUAJMADT-FOIQADDNSA-N 442.867 3.830 0 1 IHAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43[C@H](O)CI)[C@@H]1CCC2=O 36289319 FLPJFBVKUMSCOB-HEMOKCEJSA-N 442.337 3.863 0 1 IHAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 36381641 CHUKXJUVKMGSDF-AEMJNJESSA-N 443.385 3.994 0 1 IHAF OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ncccc23)CC1 53243509 OYCMBKKJJALTGH-UHFFFAOYSA-N 433.293 3.651 0 1 IHAF CC[C@H]1C(=O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117112 QXBUTSUGXHNWCN-PXNSSMCTSA-N 433.957 3.588 0 1 IHAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCc3c(F)cccc3F)c2cc1OC 82129151 QNJAIVRHGXNPTK-CQSZACIVSA-N 444.482 3.746 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C)C[C@@H]1C 95688647 VAJTWMVZCANAHM-IUKKYPGJSA-N 445.604 3.641 0 1 IHAF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCO)n1C 96937669 KLOVZMINFSHDLM-QHCPKHFHSA-N 444.616 3.948 0 1 IHAF COCCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1 100636991 HPPQJGOOQHJRMC-OYRHEFFESA-N 429.605 3.639 0 1 IHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2)c1C 102731024 QWXXBJWMFZLVRO-ZRZAMGCNSA-N 443.547 3.721 0 1 IHAF O=C(Nc1cccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c12)[C@@H]1CC1(F)F 147017174 ZHOZFWJKVBHNTK-ZDUSSCGKSA-N 438.438 3.537 0 1 IHAF COc1cc(OC)c2c(=O)cc(-c3ccc(OC[C@@H](O)CN4CCCCC4)cc3)oc2c1 169351478 QRPNIIUZSYTEDN-SFHVURJKSA-N 439.508 3.703 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2cccnc2)s1 221673182 GWNOCTRCIHVVOY-DMDPSCGWSA-N 446.920 3.528 0 1 IHAF COc1ccc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 223569682 CYIXTWNWTMZLDA-KSSFIOAISA-N 444.360 3.502 0 1 IHAF CC(C)(O)[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 255228002 LRLJCPANENGVFI-QTXHKRBBSA-N 446.628 3.942 0 1 IHAF CC(C)C(=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]23C)O1 255255297 OOPLZEWRAYHKSF-WAOAQFIKSA-N 446.628 3.785 0 1 IHAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 263620381 DWKPGVACBGLMCU-UHFFFAOYSA-N 433.512 3.544 0 1 IHAF in-vitro O=S(=O)(NCCc1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccc(Cl)nc1 586941788 BNPRHFAZRMCJHJ-UHFFFAOYSA-N 428.901 3.925 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(OC(C)C)cc2[nH]1 586946111 NTNRESWRDDYAOF-QGZVFWFLSA-N 429.542 3.783 0 1 IHAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2nc(Br)c[nH]c-2n1 587002748 NHKIPBACFINGEV-JTQLQIEISA-N 436.111 3.553 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587433384 WZCHZRXAWBAXNM-PGRDOPGGSA-N 439.512 3.952 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1cccc(OC)c1)CC2=O 587483047 UGORAKXJJRSUSD-DEOSSOPVSA-N 426.465 3.736 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)c(Cl)c1)C(O)O 587549334 ZMTNJAAQJXMOPI-UTKZUKDTSA-N 433.243 3.867 0 1 IHAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586181 JDPKUVGYHVSSBB-KHCICDEESA-N 443.415 3.843 0 1 IHAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589881 YHWORXXAZWMJLU-OFNKIYASSA-N 439.427 3.893 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604941 AIKRPADYYYXQSE-UGKGYDQZSA-N 444.892 3.947 0 1 IHAF CCOc1ccc(-c2nn(-c3nc4ccccn4n3)c(=O)c3ccccc23)cc1OCC 587669754 OFJMYPZPIMIQJF-UHFFFAOYSA-N 427.464 3.893 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773154 JKPFURNDRHDHES-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF CCOC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1 587867551 JGMBZKFHDZHBQZ-UHFFFAOYSA-N 449.385 3.868 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 587870026 SOOGPMUVLAEBDV-INIZCTEOSA-N 444.413 3.661 0 1 IHAF CCOc1cccc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1OC 963152351 UMHMGYAENFSWJK-HOCLYGCPSA-N 434.514 3.886 0 1 IHAF CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 1772596816 NBFMTENTWWGAQP-BKUYFWCQSA-N 442.556 3.625 0 1 IHAF FC1(F)CCC[C@@H]1N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@@H]2CCCC2(F)F)[nH]1 1857650134 PDSKCDIBFYQGCE-TXEJJXNPSA-N 430.837 3.630 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@@]23C[C@@H]13 2356788709 CJGLVDUCESBWKA-HBLCJREVSA-N 434.529 3.586 0 1 IHAF COc1cccc(-c2nn(C)c3sc(C(=O)N4CCN(c5ccccn5)CC4)cc23)c1 4077967 ATFJZKDXNYHJPH-UHFFFAOYSA-N 433.537 3.668 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 8661408 UDCYITGIXRSUOO-BJKOFHAPSA-N 426.472 3.933 0 3 IHAF COc1ccc(CNC(=O)[C@]2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O2)cc1OC 61925850 OAFHHCHOOWIILW-SANMLTNESA-N 447.535 3.842 0 3 IHAF COc1ccc(CCN2c3cc(OC)ccc3N(C)S(=O)(=O)c3cccnc32)cc1 28637641 IAMHMJQWDABPRM-UHFFFAOYSA-N 425.510 3.618 0 1 IHAF O=[S@](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1 29050610 QBNVWZWYXWKTOS-MHZLTWQESA-N 427.332 3.726 0 1 IHAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(F)cc1)C2 36177225 DPMXOIFDTSTMKM-GRZHYJGCSA-N 429.273 3.884 0 1 IHAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 64311472 UOAMDMGCBWZRMH-YJBOKZPZSA-N 443.931 3.900 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCCc3ccccc3)cc2)C(=O)O)cc1 95558262 TVYPKYLSWYFBFL-QHCPKHFHSA-N 439.533 3.591 0 1 IHAF Cc1ccccc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1 96933876 HVVQRSSFPZKKAG-UHFFFAOYSA-N 448.548 3.676 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3C[C@@H]2CN3C(=O)OCc2ccccc2)nc1 100071125 OXLARPQZCNUZOE-UXHICEINSA-N 443.507 3.516 0 1 IHAF COc1cc([C@@H]2CC(c3c(O)c4ccccc4oc3=O)=NC(S)=N2)cc(OC)c1OC 102075370 YPQFQOIXRHQTEY-ZDUSSCGKSA-N 440.477 3.744 0 1 IHAF C[C@@H]1CCC[C@H]1N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148519681 GUOVWKGXVUWJQZ-CFLQYTFWSA-N 436.524 3.884 0 1 IHAF CC[C@@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4=O)cc3)oc2c1 168883458 SMGVAGZBYCNKFH-MRXNPFEDSA-N 446.507 3.746 0 1 IHAF COc1cc(-c2cn([C@H]3C[C@H]([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1 170160215 MFJXWLTXBCRHSJ-XLIONFOSSA-N 438.608 3.607 0 1 IHAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C2CCN(C)CC2)n1 205296842 OHMXRYIRQKDYRN-RTBURBONSA-N 442.571 3.641 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(Cl)c[nH]c-3n2)C[C@H](C)O1 586969377 WUZDQHRXKXXUBY-RYUDHWBXSA-N 441.948 3.807 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cn(C)c3ccccc13)CC2=O 587470566 LFZIXBYWGZMCQS-VWLOTQADSA-N 435.476 3.829 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](OC(=O)c1ccccc1)C(=O)OCC)CC2=O 587477636 DKJUXUPKGOUKTJ-XUZZJYLKSA-N 426.465 3.857 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C1(C)C 587485617 JFYOVPHUSUDWNO-DVECYGJZSA-N 447.528 3.867 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1c(F)cccc12 587572507 VQIAOAOQWAQVOY-GCJKJVERSA-N 426.421 3.566 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cccn3)c(=O)c3ccccc23)c(O)c1 587666391 AREAMHJCICXRIX-MRXNPFEDSA-N 431.496 3.713 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587805532 HJXPRODJOUYODQ-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF COCCOCCNC(=O)[C@@H]1c2cc(F)ccc2C(=O)N1C[C@H](C)c1ccc(Cl)cc1 653725534 BPSOBLSKOWSARC-BTYIYWSLSA-N 448.922 3.559 0 1 IHAF C[C@]1(Cn2ccc(C(F)(F)F)n2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962915730 BEROBXGCRGLXES-GHTZIAJQSA-N 447.413 3.914 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)C(C)C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964874 YXTNAUASRDIFOD-NRFANRHFSA-N 427.463 3.730 0 1 IHAF CCN1C[C@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772581783 PJWLKPFEAXQJNQ-OAHLLOKOSA-N 444.413 3.792 0 1 IHAF CO[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1OC 1772600971 XFRFXZAJYNPMTM-RTBURBONSA-N 447.413 3.927 0 1 IHAF CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccccc3)cc(=O)c2c1 1857653808 ZEECVMGYSURPEN-ACCUITESSA-N 434.492 3.944 0 1 IHAF COC(=O)[C@@H]1C[C@@H](c2cc(OC)c(OC)cc2OC)[C@H]1c1cc(OC)c2c(c1)OCO2 2356405651 ZQUCLQNHKUVQMD-PDSXEYIOSA-N 430.453 3.510 0 1 IHAF O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13476864 ZRBOJMGBJYJHBW-QHCPKHFHSA-N 441.487 3.775 0 1 IHAF Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1 13609684 ZDCNRZJGAXIEDG-QHCPKHFHSA-N 429.495 3.873 0 1 IHAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1cccs1 20507871 ZLYNYYYBZKKKDN-DNQXCXABSA-N 445.588 3.833 0 1 IHAF NC(=O)c1cn(-c2ccc(O)cc2C(F)(F)F)c2cc(-c3ccncc3)ccc2c1=O 27307919 CLAWODBMLZUDJL-UHFFFAOYSA-N 425.366 3.876 0 1 IHAF O=C(N[C@H]1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28520381 JJXWIXOUYRXGJG-ZQRMPTRQSA-N 426.580 3.937 0 1 IHAF COc1ccc([C@H]2CC(c3ccccc3OC)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459614 XLQSBZZCBGWPEI-JOCHJYFZSA-N 437.521 3.707 0 1 IHAF Cn1ccnc1C(=O)N1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12 84727894 NUJJFFVDLNTAGD-UHFFFAOYSA-N 437.503 3.821 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 95912611 VSDHOXTXGGJBPB-CIKVEIHBSA-N 444.612 3.864 0 1 IHAF biogenic,in-vitro O=C1N(Cc2cnc3ccccn23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173107 HQFDFSMMWMKLLO-UHFFFAOYSA-N 426.524 3.687 0 1 IHAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC(N)=O)CC2)cc1)C(F)(F)F 100418251 PASMOZGIQBLURM-LFRPXUGBSA-N 426.479 3.885 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@H]5C[C@H]6CC[C@H]5C6)c4n3)cc2)CC1 101711068 IVKSZDWJUMKXHC-SPEDKVCISA-N 430.556 3.648 0 1 IHAF Cc1ccc2c(n1)CC[C@@H]2NC(=O)COc1cc(C(F)F)c2c(C3CC3)nn(C)c2n1 117512759 BEZZNQFBPGIIIH-INIZCTEOSA-N 427.455 3.669 0 1 IHAF O[C@H]1CCN(Cc2csc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)n2)C1 117687312 QKWGQKPKINEBOT-INIZCTEOSA-N 435.557 3.861 0 1 IHAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Cl)C1 169340821 QQBJVEILERBAKR-LPHOPBHVSA-N 449.979 3.594 0 1 IHAF O=C(O)CCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2CC2CCCCC2)c1O 169711039 ZGQDUHAOWSXRFG-UHFFFAOYSA-N 449.507 3.554 0 1 IHAF COCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F 216244133 IXRXQBRXBNTWPW-UHFFFAOYSA-N 449.491 3.613 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CCC(CO)(CO)O2 257377832 ALWIMEGFKSOEQI-BXLJUSSQSA-N 446.628 3.801 0 1 IHAF endogenous,in-man O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587000753 UKBRPJLSXGYNNM-UHFFFAOYSA-N 429.226 3.966 0 1 IHAF COC(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1OC 587018875 AVOGLUXFWLLGHH-UHFFFAOYSA-N 428.495 3.719 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(Br)c(O)c4[nH]3)cc12 587039530 YQFCAGHJRPDMCQ-MRVPVSSYSA-N 434.319 3.779 0 1 IHAF FC(F)c1c(-c2nc3c(Br)cnc(Br)c3[nH]2)cnc2ncnn12 587129463 ZLMZUBDENFZHFM-UHFFFAOYSA-N 445.025 3.525 0 1 IHAF O=C(O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1F 587171350 WQKZTJUOTVIMCD-LJQANCHMSA-N 443.431 3.607 0 1 IHAF C[C@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554502 DNWUJOQFQOMRGV-DENIHFKCSA-N 428.437 3.812 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC(=O)N(C[C@@H]1CCCCO1)CC2 587582729 NVCGVEJNDZFGOM-QOKIKDITSA-N 437.492 3.674 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nnc(N)s2)(C2CC2)N1 587854665 RUCRLXYQYRDKMS-ZKANADHPSA-N 429.384 3.954 0 1 IHAF C[C@]1(CCS(=O)(=O)c2cc(Cl)ccc2Cl)N[C@H](C(=O)O)Cc2cccc(F)c21 962906575 YPMYFNGGPAVVOL-HNAYVOBHSA-N 446.327 3.811 0 1 IHAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)s1 963034962 VYFODSPUNMMIJL-IQMFZBJNSA-N 426.538 3.568 0 1 IHAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3C[C@@H]4CN(S(C)(=O)=O)C[C@@H]4C3)cc12 1772613105 WOBGSHOTVYEGCS-QDMKHBRRSA-N 429.517 3.763 0 1 IHAF CN(C)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CCN(C)c2ccc(F)cc2-4)CC1 1772627158 OBEIMJZSRMOPFB-UHFFFAOYSA-N 433.531 3.539 0 1 IHAF CC(C)N(CCc1ccc(S(=O)(=O)N(C)C)cc1)C(=O)N(C)CCCc1ccccc1 1857648351 OYJABBWAHWFLPQ-UHFFFAOYSA-N 445.629 3.874 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCc3ccccc3)[C@H](O)[C@@H]2[C@@H]1C 2356853498 RGVUEUBRGNTQMV-QSLXMBGQSA-N 428.617 3.652 0 1 IHAF CCOCCCN(C(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 4240688 USCKNWFWCUKVIF-JOCHJYFZSA-N 428.529 3.957 0 3 IHAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)NCC(C)(C)CO)cc1 776899 ITHQUJFCXMGZHI-UHFFFAOYSA-N 440.496 3.783 0 1 IHAF COc1ccc(CCCOC(=O)[C@@H]2CCCN2C(=S)NC2CCCCC2)cc1OC 13441841 YNAGYQFLPNLPRC-IBGZPJMESA-N 434.602 3.851 0 1 IHAF Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747168 OYOIWPRKYLJCKE-UHFFFAOYSA-N 444.004 3.864 0 1 IHAF N=C(N)c1ccc(-c2csc(N(Cc3ccccc3)C3CCN(CC(=O)O)CC3)n2)cc1 13765836 WCTQMYKQMWXKOY-UHFFFAOYSA-N 449.580 3.650 0 1 IHAF CCCOCC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 14972335 MWDPITNSXAOJHG-SFTDATJTSA-N 434.577 3.854 0 1 IHAF CCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15959028 PSOZGBXLJXJJBO-CJFMBICVSA-N 438.572 3.925 0 1 IHAF biogenic COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C(=O)C(C)C 27632105 QGYQHGWHZCMPIT-YLFCFFPRSA-N 441.309 3.583 0 1 IHAF CN(C)c1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1 53276767 SBBSNIXRGIGYMZ-UHFFFAOYSA-N 439.479 3.616 0 1 IHAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 82180423 YKLHVTVXXNWQLN-QFIPXVFZSA-N 446.588 3.864 0 1 IHAF O=C(NC[C@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(Cl)s2)cs1 82195886 JDKXZZSBQSCPMK-OLZOCXBDSA-N 437.978 3.567 0 1 IHAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1C[C@H]2CC[C@@H](C1)C2c1ccccc1 84670347 IYSMJBGHLSXASL-NAOVZJOWSA-N 431.580 3.548 0 1 IHAF O=S(=O)(C[C@@H]1CS1)c1ccc(Oc2ccc(I)cc2)cc1 84725812 KUWJZFVZZLSOHK-AWEZNQCLSA-N 432.304 3.973 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl 88261159 ZBOFPUGFDSPMNK-FYYLOGMGSA-N 449.016 3.648 0 1 IHAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904744 GTALSDQXGGEWEF-UBFVSLLYSA-N 442.515 3.797 0 1 IHAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)(C)C)N(CCC(C)C)C1=O 100425021 ATTFCEHGZYYCMV-HXUWFJFHSA-N 434.558 3.692 0 1 IHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cc(N3CCCC3)ccc2o1 103250030 MAYPHVLMYWKQPA-UHFFFAOYSA-N 429.528 3.860 0 1 IHAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@@H](OCc2ccc(Cl)nc2)CC1 103296824 OWPLBNYGYPTRQO-SFHVURJKSA-N 436.299 3.684 0 1 IHAF CN(C)C(=O)c1cc2cccc(N3CCN(CCc4cccc(C(F)(F)F)n4)CC3)c2o1 114868666 KIBCJAHEQRCNSO-UHFFFAOYSA-N 446.473 3.913 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936869 AEDBOXCTQDATMF-UBITWMEFSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CCOC(=O)[C@@H](C#N)[C@H](c1cc2ccc(C)cc2n2nnnc12)P(=O)(OCC)OCC 140076944 KNSPDSPQDFTRJO-WMZOPIPTSA-N 445.416 3.596 0 1 IHAF COc1cc(OC)cc(N(CC2OCCO2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204168704 ULTCGGKUGQUOMR-UHFFFAOYSA-N 447.495 3.559 0 1 IHAF COC(=O)[C@@H]1C[C@H](c2cc(OC)c(OC)cc2OC)[C@@H]1c1cc(OC)c2c(c1)OCO2 238767662 ZQUCLQNHKUVQMD-PZPWOCDFSA-N 430.453 3.510 0 1 IHAF COc1ccccc1[C@@H]1[C@@H]2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1 299866826 PMHCILARXUGZFZ-ZJSXRUAMSA-N 433.533 3.871 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc(C)c1 299886676 XPMJNQFUPKWTPP-MWRLGJARSA-N 449.599 3.801 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Cl)cnc(Cl)c2[nH]1 586947206 YTGJJEADFZWEEX-NSHDSACASA-N 441.340 3.697 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1 586950217 RYRDGCKNPJOVBY-UHFFFAOYSA-N 434.477 3.670 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(=O)OC)nc3[nH]2)c1 587051319 VQVVBWQKFCRZQE-KTKRTIGZSA-N 441.875 3.788 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(F)c(N)c(F)c4)[nH]c3c2)cc1 587134557 JHOBQYDOUNNAEZ-UHFFFAOYSA-N 430.436 3.900 0 1 IHAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c1 587146940 AGYMCSSXAVXRNC-UHFFFAOYSA-N 442.424 3.990 0 1 IHAF CN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587335607 HTEQEOJPTMDKIH-YKSBVNFPSA-N 432.407 3.676 0 1 IHAF CCOC(=O)C1(C(=O)OCC)CC2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345362 FDWGTRDJEABAPD-IBGZPJMESA-N 442.439 3.535 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)O2 587410707 WMSASLYHTYLXDL-XMMPIXPASA-N 436.533 3.788 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1[C@H]1COCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587435576 GOKVPYLHLJMIBN-AIYYMTJKSA-N 429.513 3.617 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587723567 BISNRLMGLKQZRF-MLCYQJTMSA-N 430.314 3.929 0 1 IHAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N(C)C)nc12 587798743 VUHSKXOHESNXCV-KPZWWZAWSA-N 445.336 3.594 0 1 IHAF Cn1c(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCOCC1 653740407 AJEQJTPMMJPNLR-NQIIRXRSSA-N 445.608 3.541 0 1 IHAF CN(C)C(=O)COc1cccc([C@@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962700870 LEPZGURKCMUBCK-UUOWRZLLSA-N 428.573 3.920 0 1 IHAF COc1cc([C@H]2NCCc3c(C(=O)O)cccc32)ccc1OCc1cccc(C(=O)O)c1 963132535 QTRYECQMWODQCQ-HSZRJFAPSA-N 433.460 3.906 0 1 IHAF CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C)cc2)n1 1857556022 JQFWNEMSFTWLAG-UHFFFAOYSA-N 443.550 3.573 0 1 IHAF O=C(Nc1ccc(N=c2[nH]c3nonc3nc2Nc2ccccc2F)cc1)C(F)(F)F 1857560134 XSQFPHVODBUVNP-UHFFFAOYSA-N 433.325 3.562 0 1 IHAF CC(C)(Cc1nc(C(=O)NCc2ncccc2F)cs1)NCc1nc2ccccc2[nH]1 1857581733 UTRSEQCOMKHCPH-UHFFFAOYSA-N 438.532 3.594 0 1 IHAF COc1ccc(-c2ccc3oc4ccc(=O)n(-c5ccc(NC(=O)CN)cc5)c4c3c2)cn1 1857615072 QZWWANBLCCDSPW-UHFFFAOYSA-N 440.459 3.705 0 1 IHAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCCCCO)c21 1857648110 XVQVJTDZAJHMOW-SANMLTNESA-N 448.567 3.505 0 1 IHAF CCN(CC)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1 1857653543 QCKVALQXFOJSCQ-ACCUITESSA-N 434.492 3.944 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356649101 ZUAUXYWVXMTADI-OTFMWPCSSA-N 448.644 3.880 0 1 IHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 4206550 GVHDWIUBPOYBSV-IFMALSPDSA-N 429.948 3.898 0 1 IHAF O=C(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)[C@H]1CCOC1 12154827 DZXVOVFJVJOONR-HNNXBMFYSA-N 430.430 3.913 0 1 IHAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCCN(C)C)cccc2o1 13438216 QDPMTBSTILDSII-FQEVSTJZSA-N 439.512 3.902 0 1 IHAF CC(=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1 13441707 IPBIOLGWJQNSAU-UHFFFAOYSA-N 447.491 3.830 0 1 IHAF CCN(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12 13553357 OHORRLMJTXJOLU-UHFFFAOYSA-N 443.569 3.730 0 1 IHAF Cc1coc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc12 26771988 ZDAUMQYOSVJGGO-HXUWFJFHSA-N 433.460 3.901 0 1 IHAF biogenic CC(=O)OCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 28338489 DRTFCWGXCOANMR-UHFFFAOYSA-N 438.315 3.772 0 1 IHAF CCN(CC)C[C@H]1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29410257 PUSTYBALGDQEMM-LJQANCHMSA-N 435.572 3.898 0 1 IHAF CN(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)C(=O)c1ccc2ccccc2c1 72136959 QFSSEQHOOHEQDK-UHFFFAOYSA-N 428.536 3.892 0 1 IHAF CC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@H](CC1CCCCC1)N2 82210288 QLNVQAYAUJOXPF-NRFANRHFSA-N 446.551 3.934 0 1 IHAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(F)cc5s4)C[C@H]3C2)c(OC)c1 116828486 IMWGXUWFWGKBGX-OKILXGFUSA-N 427.501 3.661 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@H]3C[C@H]4CC[C@@H]3C4)c2cn1 117684690 BURBSRHEPGFKHA-FVJLSDCUSA-N 440.555 3.889 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@@H](C)OC)n2c1COCC2)c1ccccc1 146069241 STZYTGBBUMQXLT-DUXKGJEZSA-N 439.556 3.539 0 1 IHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)c4cc[nH]c4)[C@H]3C3CCCCC3)cc2)no1 169696618 LMXRRFJERDETGQ-VQTJNVASSA-N 432.480 3.737 0 1 IHAF COc1cc2nncc(-c3ccc(N4CCC(O)(c5cccnc5)CC4)nc3)c2cc1OC 299869316 UJJMIDPLBSMTGT-UHFFFAOYSA-N 443.507 3.592 0 1 IHAF COc1cc2c(c(OC)c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587347157 LLNXQLLZMJSWLT-YKSBVNFPSA-N 435.407 3.755 0 1 IHAF COc1cc2c3c(c1)O[C@](CN1CCC(C(F)(F)F)CC1)(c1c[nH]c(C=O)c1)[C@@H](C2)C3=O 587421403 KQCVRNLVDOIYLP-PGRDOPGGSA-N 448.441 3.753 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(I)c1)[C@@H](C2)C3=O 587428693 QCLDAMCKDVSSAQ-DJJJIMSYSA-N 436.245 3.971 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(C(O)(O)C(F)(F)F)=COc2ccccc21 587463027 UZMYOMDTHHTZBP-FQEVSTJZSA-N 436.382 3.725 0 1 IHAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515581 VGSMPZSPZZXQLR-YKSBVNFPSA-N 429.513 3.842 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587704660 JGWZZIGHEWZCKO-JDNHERCYSA-N 434.231 3.887 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768884 RTFHWRJBIQXOFR-UGKGYDQZSA-N 446.425 3.629 0 1 IHAF CC(C)N1C(=O)[C@]2(N[C@@H]1N)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1 1772599037 CTBSEAHWTULEBP-XTEPFMGCSA-N 445.607 3.875 0 1 IHAF CN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1 1857542719 ZGWDQVVMELTLSM-UHFFFAOYSA-N 426.565 3.847 0 1 IHAF CCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857593046 JGOKPWGGEOBEBB-LJQANCHMSA-N 443.547 3.841 0 1 IHAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NCc1ccccc1 1857643868 XININGHPGDTMIW-TXFWVUOCSA-N 436.511 3.585 0 1 IHAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3[C@H]4C=C[C@@](CC2)([C@H]2C(=C4)OC(=C4OC(=O)C(C)=C4OC)[C@@H]2C)N13 2356442819 QYZWUNJUVNSILT-LJUHWAFNSA-N 439.552 3.794 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@@H]1O 2356523678 AOFNODJZGVWRKI-SPKMSDJYSA-N 429.605 3.554 0 1 IHAF CC(C)[C@]12CC[C@]3(C)[C@@](O)(CC[C@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)C[C@@H](C)OC6=O)O2 2356815173 CPIMWFAGEZLRFK-WZIGAEFLSA-N 444.524 3.608 0 1 IHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN(C)c2ccccc2)cc1 2356831070 JLYFKDPVPGRPEL-YOSAUDMPSA-N 437.657 3.886 0 1 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]2N1C 254048518 ZMYBKJCIHLGAGK-APTRMMRNSA-N 426.520 3.890 0 3 IHAF COC(=O)/C=C1/CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 13449200 XVAYHCVKNSKOJY-WBILKINKSA-N 425.356 3.722 0 1 IHAF COc1ccc([C@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13650814 AOBXUPYKBAJUGA-GCJKJVERSA-N 430.932 3.515 0 1 IHAF CCCCCCC(=S)NCC(=O)NC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O 34405280 HRDSTLFKRWABMM-JMVSFHIWSA-N 438.634 3.985 0 1 IHAF Cc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cn1 40411190 ATPCNDHBETYULE-UHFFFAOYSA-N 436.479 3.929 0 1 IHAF Cc1noc(C)c1S(=O)(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3 66124215 MDUKOBRJTVYEIQ-CQSZACIVSA-N 439.537 3.562 0 1 IHAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3CC2CCCC2)c1 95893721 RJDCFHZUFBFJNX-KMDXXIMOSA-N 426.582 3.523 0 1 IHAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(F)cc2)cc1 100101446 WVMAQRZGIDTBGQ-NUNAXRQHSA-N 426.488 3.760 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3cccs3)oc12 169690249 GYMZMDRBPDXOMY-ROUUACIJSA-N 436.445 3.955 0 1 IHAF CN1C(=O)[C@@]2(NC1=S)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1 201241859 OKVJTSBYGLSMLN-WQHGFJKVSA-N 445.329 3.715 0 1 IHAF COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2OC)cc(OC)c1OC 299838503 UTWCNMUGRHCKNE-UHFFFAOYSA-N 435.524 3.860 0 1 IHAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4c(S)nc(S)nc4[nH]3)c2)cc1 586931110 LNPOLWUETCWUFR-UHFFFAOYSA-N 443.579 3.731 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(N)c(N)cc3[nH]2)C[C@@H](C)O1 586967993 IKZMQTMODZEBDS-CHWSQXEVSA-N 435.557 3.576 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(C(F)(F)F)ncc2[nH]1 586999506 DJUZJRUFEBCRBG-UHFFFAOYSA-N 441.207 3.707 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1ccc(OC)cc1)CC2=O 587477078 HQLNQMYZUBAFHZ-XMMPIXPASA-N 426.465 3.736 0 1 IHAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586040 ATDHGPQNYHKRAG-NBGIEHNGSA-N 445.427 3.999 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cc(I)c[nH]1 587870924 VUCAVVWRRKEXHP-UHFFFAOYSA-N 425.201 3.709 0 1 IHAF CCC/C=C/C[C@H]1C[C@@H](O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1 653745762 RBIPMDRSTBQXSJ-XAROKWTBSA-N 439.596 3.608 0 1 IHAF COc1ccc2nc(NC(=O)CN3CCN(Cc4ccc(Cl)cc4)CC3)sc2c1 1772617652 LPVMUUOBMUBVDG-UHFFFAOYSA-N 430.961 3.715 0 1 IHAF CC1CCN(C2CCN(S(=O)(=O)c3cc(F)c(Br)c(F)c3)CC2)CC1 1857601790 ZITYOVUTTMJVEC-UHFFFAOYSA-N 437.350 3.612 0 1 IHAF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc(C(=O)O)cc2)nn1 1857634982 DBGJMUFMJDTGBK-UHFFFAOYSA-N 449.414 3.738 0 1 IHAF Cn1cc(-c2cnc(N)c(NCc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)n2)cn1 1911571632 KMHGZHJICYXRCG-UHFFFAOYSA-N 433.903 3.977 0 1 IHAF COc1ccc2nc(C[C@H]3CN(C(=O)NC4CCCCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356387880 KMYZETPVUXGPDV-CVEARBPZSA-N 428.533 3.569 0 1 IHAF 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[C@@H]12 2356696277 RUABDWHGFBIFOR-JFBDCEKPSA-N 433.589 3.638 0 1 IHAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccccc2)C1=O 95602653 HMIOXZOUNJSYME-NLFFAJNJSA-N 426.557 3.959 0 3 IHAF COc1ccc(C2=NN(C(C)=O)[C@@H](CN(C(C)=O)c3ccc(Cl)cc3C)O2)cc1OC 9587310 IQQJOMHYMPHJDV-OAQYLSRUSA-N 445.903 3.585 0 1 IHAF O=C(CCc1ccccc1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28124643 BCZATBDSXZATKS-HNNXBMFYSA-N 431.776 3.813 0 1 IHAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)C[C@H]2Cc2ccccc2)cc1 72141309 DAKRAFWJADDXEG-QPPBQGQZSA-N 429.520 3.936 0 1 IHAF CN(C)S(=O)(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1 103250571 SBVOTCXKEQAJJK-UHFFFAOYSA-N 430.921 3.611 0 1 IHAF O=S1(=O)CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 113132579 IKSRTKYPEDDPBA-UHFFFAOYSA-N 440.447 3.532 0 1 IHAF COc1ccccc1-n1c(CSc2ncnc3[nH]cnc23)nc2cccc(C)c2c1=O 114478664 HXJQIQIVDJCEME-UHFFFAOYSA-N 430.493 3.661 0 1 IHAF O=C(OCCF)[C@H]1[C@@H](c2ccc(/C=C\[123I])cc2)C[C@@H]2CC[C@H]1N2 139184372 RXBAZUHMGOEBGO-KZPLXEFCSA-N 425.275 3.829 0 1 IHAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3s2)CC1 144193158 JQEOETCAWMQFGO-UHFFFAOYSA-N 430.537 3.885 0 1 IHAF Cn1cc(-c2ccc(-c3c4c(nn3C)CCc3cnc(Nc5ccn(C)n5)nc3-4)cc2)cn1 224941980 BAIRSNTWXBQKHG-UHFFFAOYSA-N 437.511 3.520 0 1 IHAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(NCc3coc4ccccc4c3=O)cc2)n1 299855793 BOPWYQFAOCYGBW-UHFFFAOYSA-N 436.493 3.613 0 1 IHAF Cc1c(Br)cnc2[nH]c(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)nc12 587196704 VQPXHBMGXQMUDU-GFCCVEGCSA-N 425.327 3.945 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778257 LWTLOYQROFEKNV-UZJPJQLHSA-N 445.288 3.926 0 1 IHAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960221 FLPYRCZMONOCDZ-QVKFZJNVSA-N 439.842 3.643 0 1 IHAF CC[C@@]1(CC(=O)c2cccnc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963137862 GTVDHHHDMTXSCM-YCRPNKLZSA-N 431.514 3.663 0 1 IHAF CN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@H]1C(F)(F)F 1772571500 RTBJKRIAGXUNPJ-NRFANRHFSA-N 446.448 3.818 0 1 IHAF Cc1nc([C@H](C)O)n(-c2cc([C@H]3C[C@H]3c3nc4ccccc4n3C)nc(C(F)(F)F)n2)n1 1772584122 PIPXXCIAJLPPBJ-WCFLWFBJSA-N 443.433 3.596 0 1 IHAF CC(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1 1772627132 LPISIPDPQIAHID-UHFFFAOYSA-N 444.413 3.745 0 1 IHAF COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2n1 1857564529 TYCXLEVZLYBHBQ-UHFFFAOYSA-N 432.402 3.952 0 1 IHAF FC1(F)CC[C@H](N=c2nc(-c3cccc(C4CC4)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857652372 KKFMWMMEDKZDHR-OKILXGFUSA-N 436.457 3.854 0 1 IHAF O=C(C=Cc1ccc(O)cc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O 2356705334 GLKGRKVISHNRJV-UHFFFAOYSA-N 432.384 3.901 0 1 IHAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95566989 JCHZHOQEMGUEQY-FQEVSTJZSA-N 445.493 3.799 0 3 IHAF Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)[nH]1 11996496 SUUGCXVLGYTLQL-LJQANCHMSA-N 449.555 3.805 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374486 GEOMINBWFXSCOW-IDIKSIESSA-N 444.524 3.631 0 1 IHAF endogenous,in-man O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 28338575 ZPTFWAOJOHQVHT-JXALWOEJSA-N 447.560 3.806 0 1 IHAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O 28884362 SQNIJXWIDOCNNU-KRWDZBQOSA-N 437.515 3.616 0 1 IHAF Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3Br)n[nH]c2=O)cc1 35002840 UYZUHGPJWFCVDV-UHFFFAOYSA-N 433.331 3.671 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 169361544 XLAGJGYXKBDIQM-OEZBLZNCSA-N 432.571 3.809 0 1 IHAF Fc1ccc(-n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)cc1 169706621 UQVFTDIMDMBMCP-UHFFFAOYSA-N 440.486 3.656 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 587041889 HJTSXCOSQFAOGD-OAQYLSRUSA-N 440.569 3.790 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1 587074936 BETDLHHLRBMFNO-UHFFFAOYSA-N 430.921 3.542 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(C)cnc4[nH]2)cn3C2CC2)CC1 587173031 RCANGKLQWKQVNK-UHFFFAOYSA-N 446.530 3.864 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c12 587241405 AUKHCKIVIFNOEO-UHFFFAOYSA-N 432.502 3.533 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587414008 VAOXGLKMTLQBOF-DHLKQENFSA-N 447.443 3.561 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1OCC1OCCO1)[C@@H](C2)C3=O 587416652 DVHKFQYEJRQWAU-BTYIYWSLSA-N 447.281 3.698 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419980 VJBLMMLCBFHWFD-SZNDQCEHSA-N 442.265 3.755 0 1 IHAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)O 587597846 WOGOQECXPHCOJS-ZJSXRUAMSA-N 436.416 3.741 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1sc(N3CCOCC3)nc1-c1ccccc1)NCC2 962929297 IRUSZTJLCGWFMD-JOCHJYFZSA-N 448.592 3.584 0 1 IHAF COCCN(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963179016 PCQLSBIFNXZIJG-RDTXWAMCSA-N 443.853 3.525 0 1 IHAF O=C(N1CCC([C@@]2(c3ccc(F)cc3F)NCCc3ccc(O)cc32)CC1)C(F)(F)F 963341097 KFASEFPZNYJOJQ-NRFANRHFSA-N 440.412 3.861 0 1 IHAF CN1CCC(CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1 1772627761 HWTRXDHEJRPGBM-UHFFFAOYSA-N 432.974 3.880 0 1 IHAF COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1CCN(C)CC1 1857593794 RRIIDWBLZZNSFT-ZHZULCJRSA-N 441.959 3.858 0 1 IHAF C[C@H](NC(=O)c1nc(Cc2ccccc2C(F)(F)F)n(C)c(=O)c1O)c1ccccc1 1857654943 CHMOAIIZJBWEBR-ZDUSSCGKSA-N 431.414 3.587 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(N)c4)nn3)cc2)c1C(F)(F)F 1857744449 DBJGXINHDZFQRF-UHFFFAOYSA-N 442.401 3.898 0 1 IHAF CC[C@@H](C)[C@H](NC)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 2356781651 BONVYOKAPOATIH-BMIGLBTASA-N 445.199 3.986 0 1 IHAF COc1cc(C[C@@]2(CCC(=O)N3CCCC[C@@H]3c3cccnc3)CCC(=O)N2)ccc1F 11785707 VJNJRHQIEWKZCN-BWKNWUBXSA-N 439.531 3.955 0 1 IHAF COC(=O)[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 28525236 CNFRIVCJDXDFKD-HNNXBMFYSA-N 447.278 3.613 0 1 IHAF Cc1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)cn(C(F)F)c1=O 38839616 DIRNPXCNIBEJRX-XMHCIUCPSA-N 430.405 3.907 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4cc5ccccc5[nH]4)CC3)c2c1 45227351 CXFMYKAQPTZTMQ-VWLOTQADSA-N 444.535 3.653 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 85490224 IQDIERHFZVCNRZ-NQXKOBLOSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95875157 BCHMWOFCFGOAQM-ACRUOGEOSA-N 444.373 3.906 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)C2CCC(F)(F)CC2)cc1)N1Cc2ccncc2C1 96283100 LXEQFLOYTCPTOE-UHFFFAOYSA-N 435.496 3.659 0 1 IHAF COc1ccc(OCCOC[C@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254622 IGTRQSQBLHIPCZ-OAQYLSRUSA-N 442.600 3.571 0 1 IHAF O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 114612037 IAILMXLUNTXPAW-UHFFFAOYSA-N 431.945 3.595 0 1 IHAF COc1cc(C)cc2cc(-c3c(CNCC(C)(C)O)c(C)n4ncnc(N)c34)sc12 217836095 QQMCUGWXDVCQJJ-UHFFFAOYSA-N 425.558 3.679 0 1 IHAF C[C@@H]1[C@H](Nc2nccc(-c3ccccc3)n2)CCCN1C(=O)c1ccccc1-n1nccn1 225846881 BMCYPTQAEAJBRQ-WIYYLYMNSA-N 439.523 3.830 0 1 IHAF CC(=O)NCc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1 299858375 QYZNIEXKIMGWER-OAQYLSRUSA-N 434.496 3.505 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@H](O)CC 299881835 OTDFFURVFZBUJL-YFZFPPMRSA-N 434.895 3.857 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299887069 YGGRVUQWWVTONA-PKWOTWBQSA-N 438.524 3.605 0 1 IHAF C[C@@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)cc1)C(F)(F)F 473137669 ZFFCSBWPPVKQSW-QGZVFWFLSA-N 428.457 3.825 0 1 IHAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@@]12C(=O)Nc1ccc(Br)cc12 473151883 SBTATZFRLUCDDY-JXXFODFXSA-N 448.700 3.984 0 1 IHAF CCOC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586953451 OSBWTGWRWQDGSP-UHFFFAOYSA-N 428.495 3.664 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc(Br)cnc2[nH]1 587179345 FMNWMZMCINWSLI-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cccc1N1CCOCC1)[C@@H](C2)C3=O 587412197 HYWLVHVFWVILFQ-LHSJRXKWSA-N 430.298 3.783 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(OC)cc41)[C@@H](C2)C3=O 587442634 MGYOVYXSCDLNAT-QLXKLKPCSA-N 444.439 3.659 0 1 IHAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606476 DCYYUNGERLAYHO-RDGATRHJSA-N 448.427 3.931 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587800636 BYKJGFWXPBZUSM-GIPWTMENSA-N 432.293 3.805 0 1 IHAF CCC[C@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707147 OLMKZVCOVUAUBM-HNAYVOBHSA-N 434.430 3.964 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@]3(C(=O)Nc1ccc(F)cc1F)c1cccn1C 963055641 KHEDZIAYFZWATG-VWLOTQADSA-N 448.473 3.888 0 1 IHAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)c3c(F)cccc3C[C@@H]3CCCN32)CC1 963100965 LFCJRUVEABWFML-RDPSFJRHSA-N 428.983 3.951 0 1 IHAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963110203 MSDFCUAJNYCPOC-MUVGSVGNSA-N 425.544 3.956 0 1 IHAF COc1cc2c(cc1OC)[C@@](CC(C)=O)(c1ccco1)N(C(=O)c1ccccc1N)CC2 963159709 RFICNYCGAODKOC-VWLOTQADSA-N 434.492 3.800 0 1 IHAF O=C(c1cccc(-n2nccn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 1772585754 RAIGNZNAZMDJCA-FQEVSTJZSA-N 435.434 3.744 0 1 IHAF CC(C)(C)c1ccc(Cn2cc(CCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nn2)cc1 1772657966 VYOQFJCYVVECCP-ACRUOGEOSA-N 427.618 3.892 0 1 IHAF COc1ccc(Oc2nc(Nc3ccc(N4CCCCC4)nc3)ncc2NC(N)=O)cc1 1857621731 PMPFDXJIBWYYTD-UHFFFAOYSA-N 435.488 3.897 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12C[C@@H](O)[C@H](C)CO2 2356490209 AJYSEUOXJDRNAO-LRZIAAGVSA-N 446.628 3.656 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c1 13135945 HFCJCGDUZSJYBH-UHFFFAOYSA-N 446.598 3.941 0 3 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 25199790 FIUCEEBVXWHODJ-XLIONFOSSA-N 425.554 3.893 0 1 IHAF biogenic Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc1C 28524844 LLLLETXKGBILIV-NHCUHLMSSA-N 435.476 3.949 0 1 IHAF COc1ccc(Cn2cnc3c(-c4ccco4)nc(I)nc32)cc1 28877695 GUDKXSDAJRCSRC-UHFFFAOYSA-N 432.221 3.748 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncc4)nc4ccccc34)CC2)cc1 36382617 XTEKXRGEORIGQX-UHFFFAOYSA-N 445.548 3.511 0 1 IHAF O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)N2CCC(N3CCOCC3)CC2)c1 49089033 KUFMOUMGUDMNEJ-UHFFFAOYSA-N 442.947 3.921 0 1 IHAF COc1ccc([C@@H]2CC(c3ccccc3OC)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459613 XLQSBZZCBGWPEI-QFIPXVFZSA-N 437.521 3.707 0 1 IHAF COc1cccc(CN(CCN2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)c1 73196439 VIWMCGWPKWDOBH-UHFFFAOYSA-N 444.539 3.700 0 1 IHAF C[C@@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccccc3)c(=O)n21 82211539 PROLCRBBJVBDRX-CQSZACIVSA-N 446.429 3.556 0 1 IHAF CC(C)(C)C(=O)N(CC(=O)O)C[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1ccccc1 84687953 UIOKYSZTQDGGFB-KNQAVFIVSA-N 440.565 3.902 0 1 IHAF CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 88260537 WUUAVEZVOITAFJ-FXAWDEMLSA-N 443.396 3.521 0 1 IHAF CCn1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O 95575690 GTKXPBNPVIGANR-SANMLTNESA-N 439.494 3.784 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1 95661040 GWTJHYCXQOQPJT-JOCHJYFZSA-N 435.568 3.698 0 1 IHAF Clc1cccc([C@H]2C=C(c3ccc(I)cc3)Nc3nnnn32)c1 102799497 QBJIPLVRQUSLNK-OAHLLOKOSA-N 435.656 3.987 0 1 IHAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4ccc(F)cc4F)c(=O)c23)n1 103294729 KNAJOPMIKWZBHZ-UHFFFAOYSA-N 440.406 3.631 0 1 IHAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186675 ALQQMBANBMLDRU-RSXGOPAZSA-N 448.611 3.656 0 1 IHAF Cc1cccc(-c2cc(F)ccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 116823774 GHUHSBODLUMBPT-OALUTQOASA-N 431.515 3.811 0 1 IHAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)cc1 146051407 CPUJLVZWQFQTQV-KSFYIVLOSA-N 427.520 3.909 0 1 IHAF CNc1nc(NCc2ccc(NC(=O)c3cccnc3)cc2)c2cc([N+](=O)[O-])ccc2n1 146441212 MRTPRLAHKIGQLP-UHFFFAOYSA-N 429.440 3.839 0 1 IHAF C=Cc1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1OCC12CC3CC(CC(C3)C1)C2 216246615 NNMYWMQYLUROFU-UHFFFAOYSA-N 448.560 3.744 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cnncc5[nH]4)c3n2)cnn1C 587130635 WPXUBUQHEKXGQE-UHFFFAOYSA-N 435.442 3.670 0 1 IHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587409716 SONFMZLQDVDWOP-VWLOTQADSA-N 447.443 3.962 0 1 IHAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591102 UOHCEXNZYUYXDK-UUOWRZLLSA-N 428.400 3.719 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)OCC 587599746 ZTMJXJBMCDBBCB-ZNSVGSLASA-N 442.464 3.635 0 1 IHAF Cn1c(CO)cnc1Sc1c(-c2ccc(F)cc2)[nH]c2ccc(S(C)(=O)=O)cc12 587650534 MRLKNJPYUUGABU-UHFFFAOYSA-N 431.514 3.755 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587731154 KNJQHDVMHFDCTJ-YYSFKGJASA-N 446.288 3.822 0 1 IHAF O=C1N[C@@H]2CCCCC[C@@H]2C[C@@H]1C(=O)NC1(c2noc([C@@H]3CCCO3)n2)CCCCCC1 618015024 MUZLTQKMJQZZMZ-HCXYKTFWSA-N 444.576 3.672 0 1 IHAF CC(C)Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1CO 962622136 ABYUPGRMARNILO-HNAYVOBHSA-N 425.403 3.553 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962954019 XBLFJSUZLDVWAS-JDITYXQVSA-N 431.536 3.509 0 1 IHAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3ccccc3)c(F)c2)c1 1772656079 XDFNOPFEOXROGI-HSZRJFAPSA-N 444.514 3.609 0 1 IHAF O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC2CCN(Cc3ccccc3)CC2)nn1 1857548708 HZLGXQZTFGYMDI-UHFFFAOYSA-N 442.567 3.531 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCN(C)C)cc21 1857618078 WJBGFEXPSWEWHU-UHFFFAOYSA-N 442.563 3.632 0 1 IHAF COc1c(N2CCCC2)c(F)cc2c(=O)c(C(=O)Nc3nccs3)cn(C3CC3)c12 1911583766 VUNYBLJOFJCEPL-UHFFFAOYSA-N 428.489 3.793 0 1 IHAF Cc1ccc(C)c(N2CCN(C(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1 4034351 ASDHFEIMNBBHQM-UHFFFAOYSA-N 433.552 3.663 0 3 IHAF C[C@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1 3600317 BTZDSENLZFIOIZ-KRWDZBQOSA-N 437.517 3.632 0 1 IHAF CCN1C(=O)c2c(nc(Cl)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12 28523674 SPBAQLOGLGHONM-QGZVFWFLSA-N 435.915 3.553 0 1 IHAF COc1ccc(CCN2C=CC=C3C2=Nc2cc(Cl)ccc2S(=O)(=O)N3C)cc1 28637910 GIEOLZRWKPSCSY-UHFFFAOYSA-N 429.929 3.969 0 1 IHAF CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC 29126022 SGDHDBPEMZTZIY-VRBKSDRRSA-N 432.561 3.773 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 40834157 XWZAXTGZXFCRFU-AREMUKBSSA-N 437.603 3.912 0 1 IHAF COc1ccc(CCNc2nc(N3CCC(N4CCCC4)CC3)ncc2C)cc1OC 82204371 CNVKLEXOXIHMHY-UHFFFAOYSA-N 425.577 3.521 0 1 IHAF COCCCNC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc(C)c1 82216710 YMMBODHFLASHPB-UHFFFAOYSA-N 434.496 3.559 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 95912388 IUKLSMSEHKDIIP-HWNMNMRKSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2cc[nH]n2)c1 115336190 KVGFQVIQIPUWBE-HNNXBMFYSA-N 438.484 3.570 0 1 IHAF Cc1ccc(NC(=O)[C@@H]2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144686055 KAEZRAWJVXAPDA-QFIPXVFZSA-N 431.492 3.913 0 1 IHAF O=C(NC1CCCC1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166019550 UWKBQICQAHAVNR-UHFFFAOYSA-N 433.556 3.905 0 1 IHAF O=C(Nc1ccc2c(c1)NC(=O)[C@H](N1CCCOCC1)C2)N[C@@H]1CC[C@H](c2ccccc2)C1 169704997 BXLKMTBOOTUIDN-XZDHIHRUSA-N 448.567 3.730 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC=C(Cl)CC2)cc1F 225251068 XJAGJBMHGKSUFR-CYBMUJFWSA-N 442.940 3.685 0 1 IHAF 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[C@@H]12 238778690 RUABDWHGFBIFOR-KNKZXWSXSA-N 433.589 3.638 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(Cn3nc(C(F)(F)F)cc3C3CC3)nc-2[nH]1 587119727 VFHNXMOZDWOGBV-UHFFFAOYSA-N 429.406 3.763 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCN1C(=O)c3ccccc3C1=O)(c1ccccc1N)O2 587392919 XOLUIWAAYFZRON-AREMUKBSSA-N 441.487 3.706 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)ccc1OCC(=O)O)[C@@H](C2)C3=O 587420120 WLDPDKCPZNAHIQ-VBKZILBWSA-N 433.254 3.584 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587577445 KMPCRAWZSWDSTN-OFVILXPXSA-N 433.460 3.837 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587997 QWOSBOCCSOGFDK-NLFFAJNJSA-N 447.443 3.863 0 1 IHAF NC(=O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587589687 PNLBRVMOOJMYLA-PXDATVDWSA-N 426.428 3.725 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610915 YJSXYWIQRNBGNS-QMXMUAKLSA-N 444.505 3.807 0 1 IHAF O=C(OCc1ccccc1)N1CCC[C@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587655257 YQAIGHVUZXBGTL-KRWDZBQOSA-N 425.872 3.739 0 1 IHAF CC(=O)Oc1ccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc1 653827664 DZWPVDJJAKBHRA-QFIPXVFZSA-N 436.460 3.976 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962643213 POVBWMXDYZYNJY-DPPGTGKWSA-N 432.564 3.951 0 1 IHAF COc1ccc(-c2n[nH]cc2[C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962672143 SQFOLCZUOBVTIU-RCZVLFRGSA-N 428.492 3.822 0 1 IHAF Cc1ccc([C@@H](O)Cc2ccc([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c(C)n2)c(C)n1 962922223 PGKTTWQEHHKATQ-WPFOTENUSA-N 435.499 3.505 0 1 IHAF CN1CCc2cnn(C)c2[C@@]12CC1(CCN(C(=O)OC(C)(C)C)CC1)Oc1ccccc12 963954179 HGQRRXQFZQGXGK-VWLOTQADSA-N 438.572 3.704 0 1 IHAF Cc1cc(-c2nc3cnc(C4=CCOCC4)cc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772620329 GYFATTBCNHPTRN-QGZVFWFLSA-N 427.508 3.913 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)Cc2ccccc2)cc1 2356300216 FEDWMPUZRXKVCY-OYRHQHFDSA-N 434.584 3.853 0 1 IHAF CC=C(C)C(=O)O[C@H]1C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]2[C@@]1(C)[C@H](O)C[C@@]2(O)C(C)C 2356577322 AINRTNFDFBTYDD-ABHYAECCSA-N 434.573 3.867 0 1 IHAF CC(=O)[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)C(=O)c1cccs1 205859999 XOTXUPCAIZYWQI-IBGZPJMESA-N 446.956 3.629 0 3 IHAF C[C@@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCCC1)S2 4710250 AKURGGGGTNIEOA-SEPYTNNBSA-N 430.618 3.536 0 1 IHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1 13761470 MAGGKBPCDJALCG-SANMLTNESA-N 446.455 3.831 0 1 IHAF CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc3c(c2C1)CC(=O)N3 28964243 PJWMINWCBXFJAI-QHCPKHFHSA-N 432.612 3.573 0 1 IHAF CSc1n/c(=N\C(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)[nH]c2n1 49068073 YBQYCFLVEKFGGT-UHFFFAOYSA-N 442.504 3.694 0 1 IHAF CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3cccc(Cl)c3)sc2C1 66075996 MKTUUNDRJRAGAG-UHFFFAOYSA-N 440.956 3.967 0 1 IHAF COc1cc2nc(NCCCN3CCN(C)CC3)nc(NCCC(C)(C)C)c2cc1OC 82129413 ZDDYFZLSOYXBBA-UHFFFAOYSA-N 444.624 3.545 0 1 IHAF CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 84758436 HOORESPWOGSXQV-DQEYMECFSA-N 440.547 3.926 0 1 IHAF CC[C@@H]1[C@@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N(C)C2(C)C 89857734 HQVPEQYGMUJQHM-HWHRFOGPSA-N 448.567 3.518 0 1 IHAF COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@@H](C[C@@H]2O)C3(C)C)CC1 100640483 LMHQMJCUYXWZDL-NSXLHWASSA-N 431.598 3.573 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C/C=C/CF 101358281 YANGDSFZAMQEBP-CBSKPAPBSA-N 443.300 3.926 0 1 IHAF C[C@@H]1[C@@H](O)C(=O)O[C@@]12CC[C@@]1(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 255258545 PFDASSVZAKOTME-GDFILEEQSA-N 432.601 3.745 0 1 IHAF COc1cc(CN=c2nn[nH][nH]2)cc(Cl)c1OCc1ccc(-c2nccs2)cc1 473159857 XWHSRFYLTDXBKY-UHFFFAOYSA-N 428.905 3.598 0 1 IHAF CN(C)CCOc1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1 587181951 ABTBZWZXINLZMS-UHFFFAOYSA-N 425.245 3.914 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)c(S(N)(=O)=O)c1)(C1CC1)CC2=O 587485186 JJYSSSHVVOBBSV-OAQYLSRUSA-N 435.929 3.916 0 1 IHAF COC(=O)c1ccc(OCCCOc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587559752 NGAMIZMNXGNRNJ-UHFFFAOYSA-N 447.447 3.738 0 1 IHAF C[C@]1(c2ccc(NC(=O)/C=C\C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579552 OUGAAVPLXXGASC-AVHMEGIDSA-N 445.427 3.849 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587763665 LAGGWQMQJALEER-GIPWTMENSA-N 436.325 3.613 0 1 IHAF COc1ccc(C[C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 963152414 UZHAAAAZDFBYQB-IVZQSRNASA-N 448.541 3.865 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)cc(Cl)c4)C3)n2)c1 1772627524 VGVZKWSRFPWMPH-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF COc1cc(Cn2c3ccc(NC(=O)NCCc4ccccc4)cc3c(=O)n2C)ccc1F 61926088 GQUPKDNZKPPGMJ-UHFFFAOYSA-N 448.498 3.900 0 3 IHAF Cc1cccc(NC(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@H](C(F)(F)F)N3N2)c1 100489897 QRPSSYZGVIVQQI-HNAYVOBHSA-N 444.413 3.841 0 3 IHAF O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CCCCCc1ccccc1 13533709 CKYVPHALQOCQFT-SFHVURJKSA-N 447.329 3.789 0 1 IHAF N=C(N)Nc1ccc(C(=O)Nc2ccc(S[C@@H](CC(=O)O)c3cccnc3)cc2)cc1 13589332 QLQWRRASCYZFRO-IBGZPJMESA-N 435.509 3.947 0 1 IHAF Cc1ncc([C@H](CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1 28568671 ZEEBGVAVQWCFLT-HNNXBMFYSA-N 427.530 3.564 0 1 IHAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4cccc(F)c4)cc[nH]c3=O)nc12 28703501 XMRDJZYWIDOPTO-FQEVSTJZSA-N 444.470 3.697 0 1 IHAF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCc1ccc(I)cc1 43063816 XMOUWDADEJMDCA-VKJZPDJHSA-N 431.358 3.801 0 1 IHAF O=C(N1CCC(O)CC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73277473 WGJLVCCJTQYQES-IBGZPJMESA-N 436.339 3.755 0 1 IHAF COCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccccc1 82132468 GNNLUNNODADBNC-UHFFFAOYSA-N 436.512 3.539 0 1 IHAF CO[C@@]1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1 84651867 MMDISRMOZJISAM-QHCPKHFHSA-N 442.633 3.530 0 1 IHAF COc1ccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95594841 LNKNRXVVRWOWQW-UHFFFAOYSA-N 426.448 3.503 0 1 IHAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C)c12 118824551 RUXKJVHWFMNSBP-UHFFFAOYSA-N 428.562 3.607 0 1 IHAF CCc1cc2cnc(Nc3ccc(N4CCC(O)CC4)cn3)nc2n(C2CCCC2)c1=O 142367397 YDCBBXNPMFCEGD-UHFFFAOYSA-N 434.544 3.569 0 1 IHAF Cc1ccc(-n2nc(C3CCN(C4CC4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145887205 HNHRGXJIUGQGDV-UHFFFAOYSA-N 441.539 3.818 0 1 IHAF C[C@H](O)[C@H](C)Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 146476554 DULGHLDQYKRXTJ-BYGADWOMSA-N 431.381 3.880 0 1 IHAF C[C@H]1CN[C@@H](C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 221603773 WEPMFGFQUDQCQI-YEJXKQKISA-N 446.448 3.864 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4cc[nH]c4n3)c2)c2cncnc21 221757317 FBHUBXZBWIDUPI-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586959947 UEXKZXAYASJCHU-HNNXBMFYSA-N 435.811 3.584 0 1 IHAF NS(=O)(=O)c1cccc2nc(-c3ccc(F)c(-c4ccc(C(=O)O)c(F)c4)c3)[nH]c12 587138941 WVPHUSKPUXXGGT-UHFFFAOYSA-N 429.404 3.521 0 1 IHAF O=C(O)CCN(CCc1nc2ccc(I)cc2[nH]1)Cc1ccccc1 587193184 DDPKHRHQPPMOIH-UHFFFAOYSA-N 449.292 3.687 0 1 IHAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3c(C)cc(Cl)cc13)c(=O)n2C 587626332 FXQYRNOYKCPKDW-UHFFFAOYSA-N 427.936 3.691 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCOCC3)ccc2N)N1 587771869 GMYDXCFKLFVPRK-LRTDBIEQSA-N 434.353 3.805 0 1 IHAF CCOC(=O)C1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587838815 CLRFKZQBBXWAMH-WIUDPPPLSA-N 448.288 3.911 0 1 IHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(Cl)cc3-n3cncn3)N12 962674017 VBJCMGGESNGRKH-OFNKIYASSA-N 433.899 3.657 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCCc3nn(-c4ccccc4)cc32)N1 962968639 PNAISRKISHDODM-XMSQKQJNSA-N 429.854 3.983 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H]2CCN[C@@H]2C1 1772639343 KXGFIYRECTWTET-IFXJQAMLSA-N 428.414 3.875 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C3C)[nH]c2c1 2356286541 DLLVCPSEEBMSFV-SCTDSRPQSA-N 427.545 3.950 0 1 IHAF C[C@H](CCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O 2356561017 MUVQYJIVDRBMJO-WRYYQEFWSA-N 432.598 3.765 0 1 IHAF CC(C)[C@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15956936 HPMSDLIXPJDNJF-QFQXNSOFSA-N 444.535 3.544 0 1 IHAF biogenic CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@@]4(C)[C@@H]3CC[C@]12C 26391695 VIEAYNHJEKMQJK-DTBQZZNTSA-N 448.648 3.933 0 1 IHAF COC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1 45298820 KSWPRZZLHWNBRN-HXUWFJFHSA-N 437.477 3.816 0 1 IHAF Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)[C@H](O)C2 49112413 BKGALIBHPCZFDI-IAGOWNOFSA-N 435.387 3.516 0 1 IHAF CCN1CCN(Cc2ccc(-c3cc4c([C@](C)(N)c5ccccc5)ncnc4[nH]3)cc2)CC1 64573539 PPIPOUYCZVENKK-HHHXNRCGSA-N 440.595 3.985 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)co2)cc1 82070640 NQOVBHXYNNJJGM-IBGZPJMESA-N 446.551 3.549 0 1 IHAF O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@@H](c1ccccc1)CN2)c1ccccc1 82210179 NTENQPSXZSAKTG-OAQYLSRUSA-N 444.535 3.858 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260913 OLGIDFUWOQKOEG-ZEQRLZLVSA-N 430.589 3.688 0 1 IHAF N[C@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261177 HUWUEKIVCBVROA-PKTZIBPZSA-N 433.017 3.812 0 1 IHAF CCN1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1 95596336 VDZGMWCUWYYHKA-UHFFFAOYSA-N 425.525 3.978 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4c(c3)N(O)C=CC4)nc(N3CC[C@@H](N)C3)c2c1Cl 95921198 GAOGTYTXXMCXHI-LLVKDONJSA-N 443.964 3.523 0 1 IHAF in-vitro CCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O 115478129 KEIVOVSJTKSMSG-UHFFFAOYSA-N 437.949 3.778 0 1 IHAF CN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2cccc(Cl)c2)CC3)n1 141185970 BJWTVYPZGCLDAQ-UHFFFAOYSA-N 448.962 3.798 0 1 IHAF O=C(NC(c1ccccc1)c1ccccc1)c1cc(C(=O)N2CCCC2)n2c1COCC2 143748383 MKKGLDDKICBURG-UHFFFAOYSA-N 429.520 3.774 0 1 IHAF CC[C@@H](CO)Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br 168667776 GLHAYKFNIDJXMB-APXPCNQMSA-N 431.381 3.881 0 1 IHAF NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2F)ncc1Cl 169322400 UWRMCLKRRNBFQO-UHFFFAOYSA-N 442.882 3.692 0 1 IHAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC1CC1 169709363 KNBWNJIHRTVFDK-HRAATJIYSA-N 425.529 3.734 0 1 IHAF CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)C3Oc2ncnc(Oc3ccccc3F)c2F)CC1 204471748 KMRHDSYHWXWXHJ-UUVAVEHKSA-N 447.438 3.562 0 1 IHAF N#Cc1nc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)nc(N2CCOCC2)n1 221211380 JAELJFCCWWYMDZ-UHFFFAOYSA-N 443.385 3.938 0 1 IHAF COC(=O)Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)cc1 504359481 HTFIDJSGQLUDQV-QRVLJTFESA-N 439.625 3.994 0 1 IHAF biogenic CCCCCOc1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cc1Br 586930013 LKJSDTVXAKJAAA-UHFFFAOYSA-N 427.324 3.537 0 1 IHAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 586930165 GUUIOQRCFFUJLF-UHFFFAOYSA-N 433.843 3.674 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(C(N)=O)cc3[nH]2)c1 587048910 CMKWTUHUJIHKKD-HJWRWDBZSA-N 425.876 3.706 0 1 IHAF COc1cc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cn1 587140128 CCGIRFVCWUQRKI-HNNXBMFYSA-N 426.901 3.825 0 1 IHAF O=c1c(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cn(C2CC2)c2cc(F)c(F)cc12 587172028 CQTXTAXOWDLINF-UHFFFAOYSA-N 436.462 3.990 0 1 IHAF CC[C@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)n1cc(I)c(C)n1 587184929 GVJNDPXDORKLJF-LLVKDONJSA-N 446.195 3.993 0 1 IHAF COC(=O)C1CCN(c2nc(Cl)c([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)CC1 587450399 KEBBYOOSDFOVGT-CXAGYDPISA-N 448.928 3.683 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 587489259 SZLYQSFJEDUYDZ-MHECFPHRSA-N 439.464 3.544 0 1 IHAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583023 PUHSWUMJXUSUQI-LTJBIVKBSA-N 439.464 3.896 0 1 IHAF CCOc1ccc(-c2nn(-c3ccc(C(=O)O)cn3)c(=O)c3ccccc23)cc1OCC 587669823 PXHSJWMMTZJKBW-UHFFFAOYSA-N 431.448 3.943 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc3nc(O)n(c13)CC[C@@H]2N=O 587776804 DPEZXORZHRQTIL-YERPZDBWSA-N 445.292 3.960 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ncc(Br)cc2F)N1 962697998 CJTVBOSRKVFCMZ-OLZOCXBDSA-N 437.162 3.829 0 1 IHAF CN1CCOc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc21 1772609529 QUNCJBGXLCSCJY-UHFFFAOYSA-N 448.928 3.768 0 1 IHAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 1857565448 GKEVLRUIWRFAPB-UHFFFAOYSA-N 426.991 3.852 0 1 IHAF COc1ccc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 1857765801 XROAAWHGAZDETI-OAQYLSRUSA-N 435.612 3.578 0 1 IHAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NC3CCCCC3)ccc2O1 2488155 VBQUAMDJEHJABJ-OAQYLSRUSA-N 427.589 3.953 0 1 IHAF C[C@@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1 3600319 BTZDSENLZFIOIZ-QGZVFWFLSA-N 437.517 3.632 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4051636 BNGPTXBTNDKREV-GVUKDKGQSA-N 444.531 3.897 0 1 IHAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)C1 4051858 ILHGBJPUZOUZGE-BJLQDIEVSA-N 441.553 3.966 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCC[C@@H](C)C3)c3ccccc3C(=O)N1CC2 4134243 AXDIXZKWQNKRIC-QQTNTEGQSA-N 434.536 3.799 0 1 IHAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCOCC1 13645693 ZAEWLANEOQOOEN-WAYWQWQTSA-N 429.513 3.602 0 1 IHAF COc1cc([C@H](OC(=O)c2cc(OC)c3c(c2)OCO3)[C@H](C)C(C)=O)cc(OC)c1OC 14824192 UMPFZWIPEWEVRH-MPBGBICISA-N 446.452 3.573 0 1 IHAF biogenic O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1ccc2cccnc21 26576610 FVVGWGPKJPPLGH-RUZDIDTESA-N 426.564 3.804 0 1 IHAF CCCC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27638969 UADGWMNUOFMALR-UHFFFAOYSA-N 432.012 3.614 0 1 IHAF O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3ccccc23)=C1Nc1ccccc1 28391608 JJIVXGZWNOKEDV-UHFFFAOYSA-N 428.536 3.997 0 1 IHAF O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F 49088997 ZYVZPBRXGABZOO-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95875326 QXOMSULLTMTKRP-OYUWMTPXSA-N 428.580 3.877 0 1 IHAF CCc1cc(CC)nc(NC(=O)NS(=O)(=O)[C@@H]2CCCCCCCCCCC2=O)n1 103169436 BGTNGWUQSVQKQY-LJQANCHMSA-N 438.594 3.905 0 1 IHAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(F)c4)C3)n2)c1 118583528 VXWZOUNYVFDDIY-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF COc1cc(-c2cn([C@@H]3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1 146195854 SODNOGGJVPEWAA-JOCHJYFZSA-N 428.496 3.598 0 1 IHAF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@]4(C)[C@H]3CC[C@@]21C 169358440 VIEAYNHJEKMQJK-RKRMHJIESA-N 448.648 3.933 0 1 IHAF CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)/C=C(/C)CC[C@H](OC(C)=O)[C@@]12C 238759114 SLVRWGOOZQVBQU-NSVGMANOSA-N 432.513 3.514 0 1 IHAF O=C(O)CCN(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(=O)O)c(C(=O)O)c1 473089545 ROAYOOVNEJXIKW-UHFFFAOYSA-N 425.359 3.579 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706266 PIYBIRQVGKVNJT-HUTHGQBESA-N 431.252 3.901 0 1 IHAF COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)cc1OC 653878767 LHXWUVBOCOFXIJ-UHFFFAOYSA-N 430.888 3.885 0 1 IHAF CN1[C@H]2CC[C@@H]1CCN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)C2 13650311 PKDVCNJIARJZSL-WBVHZDCISA-N 439.462 3.640 0 1 IHAF COc1ccc(CCNC(=O)[C@H]2C[C@H]3Cn4c(nc5cc6ccccc6cc54)[C@@H]3N2C)cc1 13660811 JKBOMXWEKIOBAQ-BUUDZMLXSA-N 440.547 3.932 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 26720903 YDAFNZGJRSJYNL-HYSHHVMNSA-N 448.412 3.546 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 28349722 SRQAGRRGQDGCLX-YDIMBITNSA-N 447.560 3.806 0 1 IHAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)Nc4cccc(OC)c4)C3)n2)cc1 45194083 BGYUWAMAYYAXRQ-SFHVURJKSA-N 434.500 3.638 0 1 IHAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66138207 CHUKXJUVKMGSDF-KPQYALRZSA-N 443.385 3.994 0 1 IHAF O=C(c1ccccc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196080 LAGFLGDNIBYIMT-UHFFFAOYSA-N 430.430 3.753 0 1 IHAF O=C(Nc1ccc(-c2nnc(NCCCN3CCCOCC3)o2)cc1)c1ccccc1F 84619398 BZCRYUMMFUBHKD-UHFFFAOYSA-N 439.491 3.652 0 1 IHAF CNC(=O)C1(N(C)C2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CCC1 146397252 UQQNYAVZPJSZOV-UHFFFAOYSA-N 435.597 3.928 0 1 IHAF Cc1cc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)ccc1S(C)(=O)=O 147810712 BXRVQANSKNMLFI-UHFFFAOYSA-N 447.516 3.687 0 1 IHAF Cn1nc(C[C@@H]2CCN(C(=O)C3CC3)C2)n(-c2ccc(-c3ccc4occc4c3)cc2)c1=O 169704595 SEQBBDLZUXJXRX-KRWDZBQOSA-N 442.519 3.785 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC4)c(F)cc3F)C2)cc1 169709877 JFJPGMUUMRKQRH-HNAYVOBHSA-N 430.499 3.815 0 1 IHAF CCCn1cc2c(n1)N=C(NC(=O)Nc1cccc(Cl)c1)[C@@H]1N=C([C@@H]3CCCO3)N=C21 207683425 AQJYVSDITBKWSI-DOTOQJQBSA-N 439.907 3.561 0 1 IHAF in-vitro CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c2N)C1 586955922 VSESFDMQBAHFAH-UHFFFAOYSA-N 444.866 3.802 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375217 LOEUWUMSSGFFDP-REWPJTCUSA-N 440.448 3.979 0 1 IHAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517309 KQEABZGLRRAUJD-UUOWRZLLSA-N 429.513 3.842 0 1 IHAF Cn1c(C(F)(F)C(=O)O)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551231 YVCYVCLYZMXYHU-UWJYYQICSA-N 429.375 3.784 0 1 IHAF CCN1C=C(N)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(Br)=C1 587687660 ZMPCGTVPQWGVSN-FVMDXXJSSA-N 431.147 3.690 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(C/C=C\c3ccc(OC)cc3OC)[nH]c2c1 587930811 VSNFRQBXINTPDN-FPLPWBNLSA-N 429.542 3.867 0 1 IHAF O[C@H]1CC[C@](CNCc2cccc3cccnc23)(c2ccccc2)CC[C@@H]1N1CCOCC1 618016799 IPAFPSZFQOXWIN-UNCTUWKVSA-N 445.607 3.898 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccncc1O)N2C(=O)OC(C)(C)C 962712950 RNBPOSSQNCNTSI-AUSIDOKSSA-N 428.460 3.667 0 1 IHAF COc1ccc([C@@H](O)[C@]2(c3ccc(OC)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929165 HBAVTWHBFPRFLN-XNMGPUDCSA-N 446.547 3.529 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962954027 XBLFJSUZLDVWAS-RKVCDUFXSA-N 431.536 3.509 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(Cl)c2)C[C@H]1c1cccs1 1772640157 ZDOYJTFSQDZROR-SFHVURJKSA-N 439.002 3.616 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C)cc1F 1857594320 YXVJUMMOZBQUAW-UHFFFAOYSA-N 445.498 3.959 0 1 IHAF COc1cc([C@@H]2Oc3c(OC)cc(C(=O)O)cc3[C@H]2COC(=O)CC(C)C)ccc1O 1857603189 LVWZYRSQVBHEHU-IERDGZPVSA-N 430.453 3.914 0 1 IHAF COc1cccc(NC(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4ccccc4)on3)CC[C@@H]2O)c1 2356286954 UHLJSDWMQRPMPK-GIWBLDEGSA-N 437.496 3.623 0 1 IHAF C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@@H]1O 2356305160 BISNMYWJEPENMC-XCHOVAGMSA-N 444.591 3.796 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356482502 NNPPTPHVNWYNAJ-NPVZSIPXSA-N 448.644 3.880 0 1 IHAF CN[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356617306 XIIQNPDBQYQJDK-QUYQLBJSSA-N 430.677 3.683 0 1 IHAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12 2459445 GTUUIWAFNOBUHR-UHFFFAOYSA-N 429.318 3.903 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccccc1 199206724 SSALBIWXWTXKPV-DEOSSOPVSA-N 430.460 3.559 0 3 IHAF CCCCS(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1 28523712 RCMYMJSBSVKJNP-UHFFFAOYSA-N 433.622 3.634 0 1 IHAF COCCN(CCOC)c1nn2c(-c3ccc(OC(C)C)cc3)nnc2c2ccccc12 36080040 SRMUDIQBHIZHCP-UHFFFAOYSA-N 435.528 3.831 0 1 IHAF CN1[C@H]2CC[C@@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(F)cc1)C2 36177230 DPMXOIFDTSTMKM-RTLZSFAMSA-N 429.273 3.884 0 1 IHAF COc1cc(Nc2ncc3ccn(-c4cccc(CC(=O)O)c4)c3n2)cc(OC)c1OC 36348744 LENHZWFKVRVLIQ-UHFFFAOYSA-N 434.452 3.817 0 1 IHAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 36381642 CHUKXJUVKMGSDF-SEPFQZFQSA-N 443.385 3.994 0 1 IHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)C3)nc1 40893696 UOGVQPFUBRCCIE-UHFFFAOYSA-N 447.564 3.751 0 1 IHAF CNC(=O)[C@@H]1Cc2c([nH]c3ccc(Cl)cc23)C2(CCN(CCc3ccccc3)CC2)N1 45186662 DXOJASMOJGADFO-QFIPXVFZSA-N 436.987 3.615 0 1 IHAF COc1cc(OC)cc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)c1 49089585 IWORSPYCCXFFAN-RUZDIDTESA-N 435.520 3.989 0 1 IHAF CN1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1 66076155 CCJLFCBFSXJDJJ-UHFFFAOYSA-N 441.944 3.613 0 1 IHAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206903 QSJNTGSFNDEXLW-IBGZPJMESA-N 442.535 3.556 0 1 IHAF Cc1nc2cc(Cl)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(O)cc2s1 103246320 GPACLFNCPRMRQC-UHFFFAOYSA-N 445.913 3.628 0 1 IHAF CNC(=O)c1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1 114773423 PKMCULOMBDLTNV-UHFFFAOYSA-N 429.480 3.604 0 1 IHAF O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)n2n1)C1CC1 118400185 UVEOCFIRZHIOLL-UHFFFAOYSA-N 425.439 3.616 0 1 IHAF C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 299830190 NQBNSYPAYAELIO-KHLWDBHXSA-N 444.634 3.823 0 1 IHAF COc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1F 299838743 QYAKYFKQMXGRLE-DEOSSOPVSA-N 438.405 3.925 0 1 IHAF Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1ccc(Cl)c(Cl)c1 299838997 WTYYYNBKPWZNIY-UHFFFAOYSA-N 429.263 3.671 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)cc1 586985296 MTBOFPJEZJBLTO-NSHDSACASA-N 428.212 3.506 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(N)ncc2[nH]1 586997450 RUYBKPNIGZYSOH-CQSZACIVSA-N 446.349 3.981 0 1 IHAF COc1ccc(C2(c3ccc(OC)cc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(O)c1 587440117 AKDHDSYPJQFSPG-LJQANCHMSA-N 434.444 3.815 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445878 YRVDCPOIMTXASS-BFPLWUPNSA-N 447.531 3.657 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(Cl)[nH]c4ccc(S(=O)(=O)N(C)C)cc14)[C@@H](C2)C3=O 587448317 IBSSDDLFRPGUBK-XOBRGWDASA-N 446.912 3.569 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)O)cn3)c(=O)c3ccccc23)c(O)c1 587664172 CBSHTKBDKXCDSA-UHFFFAOYSA-N 430.464 3.698 0 1 IHAF COC(=O)/C=C/CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)C1 621477302 BFBCAZUVZSNFNE-MOESHBJCSA-N 444.915 3.688 0 1 IHAF COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(C)cc3)nc12 1772609488 OPOUNZJNICSZOH-UHFFFAOYSA-N 442.541 3.641 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2ccnc3ccccc23)C1 1772631222 OUOJQVWBENPULA-OAQYLSRUSA-N 435.434 3.744 0 1 IHAF Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)n1C 1772647891 DEPPPFZAEQNYEJ-JOCHJYFZSA-N 445.498 3.642 0 1 IHAF Cc1c(C(=O)N2[C@H]3CC[C@H]2CC(c2ccccc2)C3)cnn1-c1nc(O)c2c(n1)CCC2 1857604891 IKAWZSASAGGFEM-OALUTQOASA-N 429.524 3.716 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CCN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)c1 1857743750 JGXJJPWZJPFIBR-YWZLYKJASA-N 448.914 3.721 0 1 IHAF CCN(CC)[C@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857754451 QUFBFSMDTSFORH-MRXNPFEDSA-N 434.569 3.980 0 1 IHAF C[C@H](O)[C@@H]1C(=O)N2CCc3ccc(-c4ccccc4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 61923996 DYIWETTZCSFJPB-CFZKCAPKSA-N 444.531 3.914 0 3 IHAF CCCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(C/C=C/c2ccccc2)CC1 72136446 VMHFXUKRSQMCQW-FPVCCHAOSA-N 446.599 3.902 0 3 IHAF CCOC(=O)[C@H](Cc1ccc2cc(C(=N)N)ccc2c1)c1ccc(O[C@H]2CCNC2)cc1 13735902 VWENWTAMDZAVEI-BJKOFHAPSA-N 431.536 3.754 0 1 IHAF C[C@H](C(=O)NCCC1=CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15955073 IOOXBFGGMOBHSU-PUAOIOHZSA-N 434.540 3.599 0 1 IHAF biogenic CC(C)C[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26186090 JJYBOQCWUCCRIM-OALUTQOASA-N 425.462 3.702 0 1 IHAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)nc2)cc1 28890861 HKXZXKAUJQUEPY-UHFFFAOYSA-N 443.956 3.864 0 1 IHAF C[C@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2O1 95662035 VYMVFFWJSQISGH-PFKGSQSASA-N 436.508 3.851 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95796984 JWWKORKURDWWBL-GIFXNVAJSA-N 436.527 3.571 0 1 IHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(C/C=C/c2cccc3ccccc23)CC1 103225248 XQBMIUYKELQWJM-FJEQHEBYSA-N 443.591 3.890 0 1 IHAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)cc1 113203909 HHDCOFSNFFPZPY-UHFFFAOYSA-N 429.476 3.568 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]2c2nc(-c3cccc(Cl)c3C)n[nH]2)c1 218121261 RMWLTIZCOIDMKI-IBGZPJMESA-N 433.903 3.910 0 1 IHAF C[C@H]1CC[C@H]([C@@H](C)[C@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)NC1 255260189 PXQFHWPNHJMPKN-WOCWSCBUSA-N 431.661 3.892 0 1 IHAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959449 KXNZNIPLHAWUGI-MYDCNYLUSA-N 439.541 3.981 0 1 IHAF CC(C)(C)OC(=O)NCc1nc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cs1 587013839 BXVVTYLXMVISIT-UHFFFAOYSA-N 429.546 3.543 0 1 IHAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346249 IMHMSWBEPLFMAP-PTUXOGIPSA-N 430.428 3.534 0 1 IHAF Cc1nn(C)cc1-c1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)no1 587662019 WJQZYKBRVQQMDV-UHFFFAOYSA-N 429.411 3.588 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766683 GXLSCLJXGKCHDI-USVHUCMKSA-N 431.305 3.813 0 1 IHAF COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 618005478 RTQQXZYIUMYRHD-GIWBLDEGSA-N 426.488 3.614 0 1 IHAF COc1ccc([C@]2(c3ccc(OC(C)=O)cc3)NCCc3nc4ccccn4c32)cc1OC 962980219 CAZNIWNVEVGTDU-SANMLTNESA-N 443.503 3.714 0 1 IHAF COc1cccc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)n1 1772644177 ZYECEDVQKHCPJT-UHFFFAOYSA-N 443.442 3.592 0 1 IHAF Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NC1CC1 1857628590 DPTXBAFJWGRQCR-UHFFFAOYSA-N 441.578 3.765 0 1 IHAF C=CC(=O)Nc1cccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 61958568 QPVTXKHZIORORP-UHFFFAOYSA-N 429.528 3.840 0 3 IHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c1 769007 MJUSYWGVDJRFSD-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCC(C)(C)CO)cc1 770981 AICQKJOWCHVQAK-FYYLOGMGSA-N 440.540 3.711 0 1 IHAF CCOc1cc(OCC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 13756058 OBYHMQLIVICHBK-OAQYLSRUSA-N 438.480 3.696 0 1 IHAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1)C(F)(F)F 13760178 IIOFCWUAKJJSHM-OAHLLOKOSA-N 441.349 3.790 0 1 IHAF COc1ccc2cc3[n+](cc2c1NCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 40975246 NHOXKTLKKQGSNY-UHFFFAOYSA-O 432.544 3.986 0 1 IHAF Cc1c2c(n3c1CCCN1CC[C@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O 71331360 HIBZKCZRHCXVEZ-QGZVFWFLSA-N 434.584 3.720 0 1 IHAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cc(Cl)cc(Cl)c4)n3)cc21 71331889 YOQPANSJZKFLMM-UHFFFAOYSA-N 428.323 3.810 0 1 IHAF COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4N)n3)cc2CC1 72174846 BRCAAXPOGGBGLV-NHCUHLMSSA-N 445.011 3.602 0 1 IHAF CC(C)(C[C@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O 103250786 VORSJOLOEGVROH-LJQANCHMSA-N 441.475 3.565 0 1 IHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NC4CCCC4)nc3n2)cc1CO 138666967 JLYHKAYNFIBCLE-INIZCTEOSA-N 449.555 3.772 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3C)cc2[nH]1 138709425 LYMMTPSTEKSFSS-VWLOTQADSA-N 442.475 3.899 0 1 IHAF CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(COCC(F)(F)F)nc12 138733549 PNFBLOLXFIYSFD-UHFFFAOYSA-N 449.412 3.602 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)(c1c(N)nc3n1CCC3)CC2=O 587490993 QTPAFBXIZSVWEB-RUZDIDTESA-N 433.508 3.987 0 1 IHAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(F)c2)CC1 587568469 MCMQOHOTRMUOER-DHLKQENFSA-N 434.467 3.986 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572317 RUSRNMLLAIVDAY-RDPSFJRHSA-N 436.391 3.521 0 1 IHAF Cc1nn(C)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1Br 587657189 PNSFQFHAFROBBY-UHFFFAOYSA-N 441.260 3.696 0 1 IHAF O=C(O)CCc1ccc(-c2cccs2)n1-c1nn(-c2ncccn2)cc1Br 587942166 ZPIXSQVSVPYEGY-UHFFFAOYSA-N 444.314 3.961 0 1 IHAF CCn1ncc(Br)c1[C@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662712 IYZFUMDBUJNMRO-LEWJYISDSA-N 443.345 3.576 0 1 IHAF C[C@@]1(CC(=O)NC2CCCCCC2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697066 KPYUSOSTTDBAHY-XLIONFOSSA-N 430.442 3.888 0 1 IHAF Cc1ncncc1C(=O)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772592830 ZGKCTHYEFFFDBR-UHFFFAOYSA-N 435.572 3.698 0 1 IHAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@@H]1c1ccccc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c2ccco2)S(=O)(=O)N(C)[C@@H]1c1ccc2ccccc2c1 61958930 CFTRNHSAMSXGTE-OAQYLSRUSA-N 426.494 3.613 0 3 IHAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(Cc2ccco2)C1=O 95599963 ICCLTTGXCOVECG-MZNJEOGPSA-N 430.545 3.798 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274902 MGAVNHXPIKKIOW-VSKRKVRLSA-N 429.561 3.884 0 1 IHAF COc1cc(OC)cc(Oc2ncncc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)c1 28530156 ULKXQFLOHZSARV-UHFFFAOYSA-N 448.439 3.586 0 1 IHAF CC(=O)Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 38941309 ZNGBERDSXISIEA-IBGZPJMESA-N 448.922 3.647 0 1 IHAF O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1 45193450 QCGAHSHQTXYFSB-UHFFFAOYSA-N 432.915 3.712 0 1 IHAF COc1ccc(CNc2nc(NC[C@H](O)c3ccccc3)nc3c2NCN3C(C)C)cc1 70719151 OBKFZRAJQIFEKZ-FQEVSTJZSA-N 434.544 3.841 0 1 IHAF O=S(=O)(c1ccccc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72102105 UBWKWKUPEMVEIC-JOCHJYFZSA-N 427.957 3.831 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1OC)S2 95555184 BKWZAHOLBACJIV-QWQBBLJPSA-N 437.565 3.995 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CC[C@H](C2)N1 113222694 WIHBSZQMVJUBGL-IIBYNOLFSA-N 430.483 3.792 0 1 IHAF C[C@H](Oc1cc(C(=O)N[C@H](c2noc(N)n2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146359916 SPCIZGDSHYOPNO-LKFCYVNXSA-N 427.427 3.771 0 1 IHAF Cc1ccnc([C@H]2COC(=O)N2c2ccn3ncc(-c4ccc(-c5nc[nH]n5)cc4)c3n2)c1 165291238 DOVVUTBJXBDGIG-LJQANCHMSA-N 438.451 3.583 0 1 IHAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@H](C)c1ccccc1 204960345 MLQXJNDTTQMAHA-GOSISDBHSA-N 430.570 3.706 0 1 IHAF COc1cc(O)c2c(=O)cc(C(=O)NCCCCCCN(C)Cc3ccccc3)oc2c1 299856636 KHPUGLUCKUBSEX-UHFFFAOYSA-N 438.524 3.929 0 1 IHAF COc1cc2c(cc1OC)[C@]1(O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C(=O)N1CC2 299871627 YXJBDGXZWVSZSH-PULUHIPASA-N 439.511 3.771 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586914351 CTMSMMHUTCZZDC-UHFFFAOYSA-N 437.477 3.582 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3cn[nH]c3cc2[nH]1 586938711 XSMDWRKTEPBQPO-OAHLLOKOSA-N 429.571 3.829 0 1 IHAF CCS(=O)(=O)c1ccc2nc(CSc3nnc(-c4ccc(C)cc4)n3C)[nH]c2c1 586965027 DIZPOEHOUGRBBR-UHFFFAOYSA-N 427.555 3.753 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587038694 BHPKROBRIPBSPO-UXHICEINSA-N 430.599 3.540 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@H]3C[C@H]4CC[C@H]3C4)n2)cc1OC(F)F 653676038 XJXQQLNRJAJKHY-OSZUESSQSA-N 429.471 3.603 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](C2CCN(Cc3cccnc3)CC2)N1 962625500 CPRHZWSICLDJOP-WOJBJXKFSA-N 435.446 3.532 0 1 IHAF COc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)NCCc3c2c(C(C)C)nn3C)cc1 962916999 KBGMSJCNTCCQRH-AREMUKBSSA-N 437.584 3.906 0 1 IHAF C[C@H]1C[C@H](NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)C[C@@H](C)O1 1772584021 BRJAWIYNPRGYQR-YWVIFJGQSA-N 448.926 3.528 0 1 IHAF Nc1cc(Cl)ccc1NC(=O)c1ccc(CNC(=O)/C=C2\NC(=O)c3ccccc32)cc1 1857563014 FIVLBNRZTBFFFL-MTJSOVHGSA-N 446.894 3.575 0 1 IHAF CC(C)[C@@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2128438 HPMSDLIXPJDNJF-HFZDXXHNSA-N 444.535 3.544 0 1 IHAF biogenic CC(=O)[C@@H]1[C@H](O)C[C@H]2[C@](C)(C(=O)C[C@@H]3[C@@]2(C)CC[C@@H]2C(C)(C)CCC[C@@]23CO)[C@@H]1C=O 13334789 BFZJFQZQXBYNNT-AZGPFBMCSA-N 432.601 3.588 0 1 IHAF biogenic C[C@@H](NC(=O)Cc1cccnc1)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26574565 FBWPHUYTCDPWIA-VGOFRKELSA-N 448.544 3.752 0 1 IHAF COc1ccc2c(c1)CSc1c(C(F)(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 26670444 OFLBRQKZVMODGV-UHFFFAOYSA-N 441.456 3.820 0 1 IHAF C[S@@](=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1 29398714 QWKRZQLPMYYXQN-MHZLTWQESA-N 428.457 3.699 0 1 IHAF O=c1[nH]c2ccc(-c3cn[nH]c3)cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1 34804271 ULZYSIHDBMUGLR-UHFFFAOYSA-N 425.492 3.899 0 1 IHAF Cc1c(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(=O)oc2cc(O)cc(O)c12 45387192 KKICCNGMCBHQEY-UHFFFAOYSA-N 437.496 3.990 0 1 IHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3CCOC(C)(C)C3)ns2)n1 64528194 GYSSDDZQJMWYJT-CQSZACIVSA-N 438.561 3.800 0 1 IHAF CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2cc(F)ccc21 87722065 HZXGHEHESXKHQA-QHCPKHFHSA-N 426.451 3.877 0 1 IHAF O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC(C3CCCC3)C3CCCC3)nc(Cl)nc21 95557249 ABFIZLKSVSXUKS-MFVLPEOLSA-N 431.968 3.553 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2CC1CCOCC1 95894790 SNUUNLITQQJOCW-YTFSRNRJSA-N 441.959 3.947 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 100825050 APFIBTMKZJWVHH-FZYMUFEMSA-N 427.585 3.634 0 1 IHAF COc1cc([C@H]2CC(c3c(O)c4ccccc4oc3=O)=NC(S)=N2)cc(OC)c1OC 102075373 YPQFQOIXRHQTEY-CYBMUJFWSA-N 440.477 3.744 0 1 IHAF COc1ccc2c(n1)[C@]1(CO2)C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21 103190989 CSZZBZZJRFCGLZ-OAQYLSRUSA-N 427.382 3.729 0 1 IHAF NS(=O)(=O)c1ccc(Sc2nnc(Nc3ccc(Br)cc3)s2)cc1 103272772 PTIXGHFMTRIPQC-UHFFFAOYSA-N 443.373 3.843 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)c(F)c2)c2cc[nH]c2c1=O 146658872 KYHHXNPMJKSACC-UHFFFAOYSA-N 445.447 3.976 0 1 IHAF CO[C@@H]1CCCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 169709910 KSZLEQPHUWGACF-CDNPAEQRSA-N 438.572 3.552 0 1 IHAF O=C(Nc1cc(C2CCNCC2)nn1-c1ccc(C2CC2)cc1F)c1cnn2cccnc12 204758462 JXXIHLBEPPDUGL-UHFFFAOYSA-N 445.502 3.651 0 1 IHAF COc1cc(C)cc(-c2c(-c3cc(NC[C@H](C)O)nc(-c4cccnc4)n3)cnn2C)c1 299836444 GUZKLQHABRPUPO-INIZCTEOSA-N 430.512 3.716 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c2)o1 586922917 DOKFGOWBFAZVNW-UHFFFAOYSA-N 440.378 3.706 0 1 IHAF COc1nccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586967775 DOARUHSHYYAUQC-KBPBESRZSA-N 436.541 3.816 0 1 IHAF N[C@@H](N=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587167447 NKGVUQKVKMZFIE-KRWDZBQOSA-N 431.474 3.955 0 1 IHAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(F)c2)CC1 587568470 MCMQOHOTRMUOER-RCZVLFRGSA-N 434.467 3.986 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587707822 XGJGOMOGIRHUST-MGNBDDOMSA-N 427.701 3.978 0 1 IHAF COC(=O)C1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1 587732488 MPQUMZQQNONCMS-SBKAZYGRSA-N 436.252 3.954 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587772580 ICBVLIPGHLBGNQ-RBZFPXEDSA-N 433.321 3.883 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587842229 DDZOVGQMLQIGOD-DYBLOJMWSA-N 440.338 3.721 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S(C)(=O)=O 587847763 HGDIRYMWUYADCH-WYRIXSBYSA-N 442.350 3.798 0 1 IHAF O=C(O)[C@H]1CN(Cc2ccccc2)CC[C@]12NC1(CC1)Cc1ccc(Br)cc12 961611731 CYHOJLBWVYNWLY-NFBKMPQASA-N 441.369 3.929 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(CCCN(C(=O)c3ccccc3)CC2)N1 962625481 CMDDOZDFPDJHMK-KNQAVFIVSA-N 448.441 3.706 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1cc(C)n(C)n1)N2C(=O)OC(C)(C)C 962700321 ASSDYDUWICPANJ-WMZHIEFXSA-N 429.492 3.608 0 1 IHAF CC1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(C(=O)O)=CN1C1CC1 962948629 CCAIARHRYGUILB-QFIPXVFZSA-N 434.458 3.902 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@H](C)NC2 1857609150 SPMIBRLVZLCHJF-LBPRGKRZSA-N 448.589 3.763 0 1 IHAF COCCOCCOCCOCCOCC(=O)Oc1c(C(C)C)cccc1C(C)C 1857653162 HNJHVZIPFOQRKL-UHFFFAOYSA-N 426.550 3.552 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@@H]2C 2356617135 RYCUBFVMMAWZKH-VXCLZFPHSA-N 448.644 3.735 0 1 IHAF C[C@H](C(=O)CC[C@@H](C)CO)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356629001 OFTLXVIEADPQSP-SRKYSASASA-N 444.612 3.898 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccnc1)N(C)C2=O 4733310 ACJUMISZHGMFOV-ZEQRLZLVSA-N 445.519 3.668 0 3 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790364 NGRZSUFSGKKVAP-RTWAWAEBSA-N 440.540 3.785 0 1 IHAF O=C(Cc1ccncc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 26266292 QIVUVRPLLRMTDC-VWLOTQADSA-N 432.955 3.705 0 1 IHAF COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)cc23)c1 27988950 NYKJUWNNKIQRRC-UHFFFAOYSA-N 443.935 3.628 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc(F)cc23)cc1 29060176 NZUVPFWKEMFFNG-MRXNPFEDSA-N 426.395 3.824 0 1 IHAF CCn1cc(-c2c(Cc3cccc4ccccc34)cc(=O)n3c2SC[C@H]3C(=O)O)nn1 84668933 JEXWJDMLMUBCNB-IBGZPJMESA-N 432.505 3.602 0 1 IHAF O=C(CC1(O)CCC1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100637087 UZEYHFIDMFMISZ-OYRHEFFESA-N 441.616 3.599 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@H]3C2)n1 116821954 OTZAPENGWUMGOV-CALCHBBNSA-N 437.544 3.873 0 1 IHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CCNC(C)=O)c2c1C 118828049 PLEXKFLHWRNFAD-LLVKDONJSA-N 446.504 3.963 0 1 IHAF CC(=O)N(CCO)[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202712920 STTUSUDGTLSJBX-JOCHJYFZSA-N 446.507 3.891 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C#N)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 204101335 WOIFPJSSHHOWHG-FNEQHPHYSA-N 443.551 3.512 0 1 IHAF CC1=C(C(=O)OCCN(C)C)[C@@H](c2ccccc2)c2c(nc3c(c2N)CC(F)(F)CC3)N1 205870552 RNQQNUBOXVKVNM-LJQANCHMSA-N 442.510 3.724 0 1 IHAF COc1cc2c(cc1OC)CN(C[C@H](O)COc1cccc(CNC3CCCC3)c1)CC2 219774131 DWUWWPGCKJJQRU-QHCPKHFHSA-N 440.584 3.534 0 1 IHAF CC(C)(C)n1cc2c(n1)C(=O)C(C)(C)C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2 299822880 PLRCIAXNUSAULS-UHFFFAOYSA-N 435.528 3.791 0 1 IHAF COc1cc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)cc(OC)c1OC 299837310 PYARTGAUUQLDEB-FIXDAVPBSA-N 446.588 3.642 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cncc(OC)c3[nH]2)c1 586930244 IJFNPTWKNZQNEW-UHFFFAOYSA-N 443.573 3.654 0 1 IHAF CN(C)C(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586959100 IQQMZPLOLVOXKT-SANMLTNESA-N 434.359 3.768 0 1 IHAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587045039 YZXMPAJFAVLJMT-UHFFFAOYSA-N 430.313 3.804 0 1 IHAF COC(=O)C[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338244 BYBMRMKQVLSCNA-LADGPHEKSA-N 438.455 3.699 0 1 IHAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(=O)O 587377538 NHQBKPRPUFSLOT-OAHLLOKOSA-N 436.258 3.518 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587556398 OISJWCFVKPOOHE-LAUBAEHRSA-N 439.326 3.523 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587764315 DHVHKQITJJQBIB-BUXKBTBVSA-N 429.330 3.585 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775940 AKQTVPBONYWVPS-ZWPURAAJSA-N 449.320 3.624 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)n1C 653724996 FZEUFNLUEJZENL-QFBILLFUSA-N 442.564 3.611 0 1 IHAF Nc1nc(C[C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962964979 KIYBBHGBTNYHAZ-YWZLYKJASA-N 435.883 3.742 0 1 IHAF CCOC(=O)Cn1c(C)c([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963223784 HVKMBJHLSRQQER-PXDATVDWSA-N 443.503 3.749 0 1 IHAF COc1cccc([C@H]2Oc3c(ccc(OC)c3OC)[C@@]3(NCCc4ccc(O)cc43)C2=O)c1 963339973 DCJYBXJOPXDUEH-GJZUVCINSA-N 447.487 3.510 0 1 IHAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccccc5C)ncnc43)C2)n1 1772621808 ABOVWNUFZKPSSI-KDURUIRLSA-N 427.512 3.584 0 1 IHAF Cc1ncc(-c2cccc(Cl)c2-c2cc3cnc(=N)[nH]c3nc2N2C[C@H]3[C@H](N)[C@H]3C2)s1 1857574530 CINSALQQASTTDE-QWHZDKJVSA-N 449.971 3.583 0 1 IHAF COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCCC1 1857632275 GJZHHQPHMYGRDQ-RMKNXTFCSA-N 429.524 3.923 0 1 IHAF CC(=O)c1c(OCCCCN2CCN(c3ccncc3)CC2)ccc2c(C)cc(=O)oc12 1857638231 CLYJDBHPIZPMQM-UHFFFAOYSA-N 435.524 3.680 0 1 IHAF C[C@H]1CCCCN1CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 20684728 DVNLNKSCEBLACO-INIZCTEOSA-N 438.977 3.652 0 1 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccc(OC)c(OC)c1 26958869 YWTQKQRSJWXVDW-SFHVURJKSA-N 433.545 3.566 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@@H]2CN3C(=O)OCc2ccccc2)nc1 28824506 OXLARPQZCNUZOE-WOJBJXKFSA-N 443.507 3.516 0 1 IHAF CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@@]3(C[C@@H]2C(C)(C)O)[C@H]1C5 29245540 LLZSPMBAHRPHRA-KNLIIKEYSA-N 427.585 3.778 0 1 IHAF CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCCCC2)cc2[nH]ccc12 45301969 VOBSYDSVNPUISJ-AZGAKELHSA-N 448.611 3.858 0 1 IHAF CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1 49807881 UREGRBUCAHGLCG-UHFFFAOYSA-N 436.510 3.606 0 1 IHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCOCC2)ccc1C(F)(F)F 66104082 DPLZZZQSNRTCJY-UHFFFAOYSA-N 441.409 3.591 0 1 IHAF O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 95576198 GTWOHZJMQWACQH-NRFANRHFSA-N 440.540 3.924 0 1 IHAF CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1C(=O)N(C)C 220097786 IZEWFDKAZGEPEK-UHFFFAOYSA-N 439.541 3.749 0 1 IHAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 253698747 RLAZFIRTXSVDJS-HHRMTGIUSA-N 443.712 3.984 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 255247179 NNPPTPHVNWYNAJ-KBDUVNABSA-N 448.644 3.880 0 1 IHAF Cc1cc(C)c(CNC(=O)c2c(C)n([C@H](C)C(=O)N3CCCC3)c3ccccc23)c(O)n1 473086002 AKANQVIAQBUJFW-GOSISDBHSA-N 434.540 3.781 0 1 IHAF NS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)cc1 586930030 MLFUYRMTGJULCN-UHFFFAOYSA-N 448.264 3.777 0 1 IHAF C[C@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129253 VGHYUMHSOQQHCZ-RXMQYKEDSA-N 425.795 3.545 0 1 IHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587193723 FIUKLFWXAYGBRA-LBPRGKRZSA-N 441.326 3.541 0 1 IHAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1OCC(=O)N(C)C 587419335 CJMBJJXSYQMGOK-QRQCRPRQSA-N 445.899 3.703 0 1 IHAF C[C@@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590134 RGFVKSKROYOJGP-YKSBVNFPSA-N 445.431 3.723 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)O 587789022 ARZYZZCVZHFYJN-PRWKNARSSA-N 438.293 3.858 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(-c3cccc(OC)c3)c2)c1OC 587926849 RDGBVWXLSCGGIP-IBGZPJMESA-N 425.437 3.598 0 1 IHAF COc1ccc([C@@]2(c3ccc(C4OCCO4)s3)NCCc3ccc(O)cc32)c(OC)c1 963340181 GAPSFZPMIFNEOQ-XMMPIXPASA-N 439.533 3.954 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H](F)C[C@@H]1CO 1772574496 QPPRPXMHZCGEDA-LSDHHAIUSA-N 435.377 3.986 0 1 IHAF CN(CCN1CC(C(=O)N[C@H]2CC[C@@H](c3ccccc3)CC2)=C(O)C1=O)c1ccccc1 1772613847 BRPTXUGFOYBSKW-OYRHEFFESA-N 433.552 3.620 0 1 IHAF CCn1c(=O)cc(N2CCOCC2)c2cc(N(C)C(=O)c3ccc(Cl)cc3)ccc21 1857582101 ASIQMDBHBVVXQH-UHFFFAOYSA-N 425.916 3.788 0 1 IHAF O=C(N[C@H](CO)Cc1ccccc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1 1857749595 VDKSDTAWFISUGR-UYSKRRQASA-N 434.923 3.831 0 1 IHAF O=C(O)C1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@@H]4C=CCCCCN4[C@H]21)C3 2356737408 QIXSZMKCZMNXDA-WYZVNPPJSA-N 426.601 3.754 0 1 IHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489271 LUBCAYSPSCIIIH-IFMALSPDSA-N 446.588 3.599 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296212 QWRJNKDUXJPMIS-PWWKTKHKSA-N 446.503 3.645 0 1 IHAF COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13650829 DFJKLTLXNZYVRM-IFMALSPDSA-N 430.932 3.515 0 1 IHAF CCN1CCN([C@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)CC1 22027775 VAHQCXJCEGILDM-FQEVSTJZSA-N 434.565 3.541 0 1 IHAF COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CC1 27308057 RWSAAPRZBRTHQG-MEKIYTOJSA-N 431.598 3.573 0 1 IHAF C/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](CC[C@@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 38322098 PQNNIEWMPIULRS-MRYYHBHASA-N 428.462 3.684 0 1 IHAF in-vitro CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)cc1c2C1CCCC1 43014082 AAGONDJNRDWVLR-SANMLTNESA-N 446.503 3.746 0 1 IHAF Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)ccn1 43202982 CNFSTRPHYZHTGV-UHFFFAOYSA-N 428.370 3.739 0 1 IHAF in-vitro CC(C)S(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1 71296834 OOGDWJHWYGKNPI-UHFFFAOYSA-N 425.554 3.851 0 1 IHAF CCCC[C@H](C(=O)Nc1nccs1)n1c(C)cc(S(=O)(=O)C2CCCC2)cc1=O 95601746 OIODVNCVOJYFHH-QGZVFWFLSA-N 437.587 3.700 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(I)c(Cl)c1)CN32 100912923 RLAZFIRTXSVDJS-KZJIAPPRSA-N 443.712 3.984 0 1 IHAF COCCN1C[C@H]2[C@@H](C1)[C@@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1CC1CCC1 148075051 WMOWTVSNALIREP-IGOJGBNBSA-N 435.494 3.638 0 1 IHAF Cc1ccc([C@H](CO)NC(=O)c2ccc(NC(=O)N3Cc4ccc(C#N)cc4C3)cc2)cc1 166033600 JVWZKKDBSOGBHD-DEOSSOPVSA-N 440.503 3.878 0 1 IHAF COCCOc1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1 205922807 LABFVUOSRORCGB-UHFFFAOYSA-N 434.374 3.715 0 1 IHAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@@H]5[C@@H]4C[C@H](O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 255247966 NQGYOUYEGZOZBN-PQKNAMQESA-N 431.661 3.678 0 1 IHAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc5n[nH]cc5c4)c3cc21 473118789 LMNADLXAOQFTMQ-UHFFFAOYSA-N 432.440 3.501 0 1 IHAF Cc1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c(C)n1 586950123 QMPGEUQNOFYVJI-UHFFFAOYSA-N 436.493 3.814 0 1 IHAF COc1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cc1OC 586950938 MVURVQQNWIBAOM-UHFFFAOYSA-N 430.530 3.512 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(Cl)c(Cl)cnc2[nH]1 587000154 MXHMDQKJJNIMQQ-UHFFFAOYSA-N 442.100 3.995 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587763359 YCMABUKZNRNNOR-JPEVHGAISA-N 447.348 3.924 0 1 IHAF O=c1c(Br)c[nH]cc1-n1c(O)cc(-c2cccc(Br)c2)c1O 587940732 LOUIJXCTNDFLTI-UHFFFAOYSA-N 426.064 3.769 0 1 IHAF CN1CC[C@H](N(C)C(=O)[C@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 653763868 OTZFLRLLDVAZQU-OALUTQOASA-N 435.597 3.737 0 1 IHAF O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCCOc1ccc2ccc(=O)oc2c1 1772607932 SUBMPIYHZWMMCK-FQEVSTJZSA-N 442.471 3.508 0 1 IHAF COc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 1857644560 OVUVHRWMWWPEAZ-ZDUSSCGKSA-N 441.347 3.857 0 1 IHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1C(=O)O)n([C@H](C)c1ccccn1)c(=O)n3C 1911577572 WZJNANQUDOWAMQ-CYBMUJFWSA-N 443.463 3.863 0 1 IHAF COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(I)cc2)ccc1O 1911579559 ASXFHVGYIIQZBQ-GOEBONIOSA-N 438.261 3.580 0 1 IHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)CCN1C(=O)CC1CCCCC1 61905260 BGCBQKIEGIOSKR-QHCPKHFHSA-N 428.554 3.606 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 772339 UEVKLXWMXDDIGG-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NC1CCCC1)C2=O 8681972 VGHXLRAZUWVWPG-FCHUYYIVSA-N 425.437 3.778 0 1 IHAF CCCCc1ncc(CN[C@H](Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 26473994 MAKQOQPMIFHNRJ-JOCHJYFZSA-N 435.524 3.758 0 1 IHAF Cc1ccc(C(=O)CN(C)C(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1C 28525518 HXNFNISKUQJYFC-FGZHOGPDSA-N 430.504 3.714 0 1 IHAF COc1ccc(OC)c2c1C=C1[C@H]3c4c(OC)ccc(OC)c4C[C@@H](C(=O)N1[C@H]2C)N3C 28641253 MIAKMRUFAZPWIX-GQTFGIAHSA-N 436.508 3.577 0 1 IHAF C[C@H](O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F 28644665 CACFTDYJWQZCCL-ZDUSSCGKSA-N 428.418 3.748 0 1 IHAF CCO/C(O)=C1\C(COCCNC)=NC(C)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl 29461870 YAYAAECHURSZJR-PMIVHWTLSA-N 440.899 3.506 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc(C)c3C)CC2)cc1 64586030 LDNIIUZDXYCMTO-UHFFFAOYSA-N 428.583 3.641 0 1 IHAF CN(C)CCNC(=O)c1ccc(/C=C2\CCCn3c2nc2cc(Cl)ccc2c3=O)cc1 84633324 JHZXMBYVFUBTGO-NBVRZTHBSA-N 436.943 3.676 0 1 IHAF COC(=O)c1cc([C@H](C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 84705712 ZIRSBBTWQFRBPX-HNNXBMFYSA-N 446.569 3.562 0 1 IHAF CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O 95575689 GTKXPBNPVIGANR-AREMUKBSSA-N 439.494 3.784 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95796985 JWWKORKURDWWBL-JBRSBNLGSA-N 436.527 3.571 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894163 QACVPTYWWPPYCW-RJGXRXQPSA-N 431.467 3.847 0 1 IHAF CC(=O)N1CCC(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 96168872 MSGIICVUIQUVMV-UHFFFAOYSA-N 431.540 3.799 0 1 IHAF O[C@@](CN1CCOCC1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103176126 UUCXSKDLJMIIHY-NRFANRHFSA-N 449.338 3.597 0 1 IHAF O=C(NCCN1CCCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146502044 YCUHAHJKYZZHMV-UHFFFAOYSA-N 435.597 3.787 0 1 IHAF CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225127870 LUNJTSXGSOWIDG-JTQLQIEISA-N 425.539 3.531 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@H]2C[C@]34C(=CO[C@@H](OC(C)=O)[C@@H]3CC[C@@H]4C2(C)C)[C@H]1OC(C)=O 238765600 ILHBQKPGVIRPLA-PCNNIPIJSA-N 432.513 3.672 0 1 IHAF O[C@](CSc1nnc(-c2ccc(Cl)cc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299861930 IWAVOMNOXNTNLV-IBGZPJMESA-N 448.886 3.675 0 1 IHAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 299875369 CUZFFJJUVSFTGN-ZDXQCDESSA-N 427.504 3.717 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)cc(F)c3[nH]2)cc1 586927211 VJPPKXNUSDKZBP-UHFFFAOYSA-N 425.279 3.684 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(F)cc(Br)c3[nH]2)cc1 587228786 RJHJYRBUZLNFDL-UHFFFAOYSA-N 435.253 3.963 0 1 IHAF Cc1ccc(NC2(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CCCC2)cc1 587237002 KEAWJOJIOWTDEX-UHFFFAOYSA-N 447.583 3.503 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(I)nc4c1OCCC4)[C@@H](C2)C3=O 587429676 WICNELXEEBJONK-BBATYDOGSA-N 449.244 3.509 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc4nc(Cl)nc(N5CCOCC5)c4s1)[C@@H](C2)C3=O 587453082 PBAOHMHEOWHQBK-SGTLLEGYSA-N 443.912 3.679 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587589829 AQVPAAUVCKJPFW-QPPBQGQZSA-N 436.416 3.739 0 1 IHAF C[C@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590131 RGFVKSKROYOJGP-HYBUGGRVSA-N 445.431 3.723 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587763360 YCMABUKZNRNNOR-JVJLVOBOSA-N 447.348 3.924 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587805533 HJXPRODJOUYODQ-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF CCOC(=O)C[C@@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962958962 DDQOXHPKVYAHCN-QRWLVFNGSA-N 445.796 3.692 0 1 IHAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNC(=O)c3cccs3)n(C)n2)cc1 2356865576 WCOCTAQAUJSLRB-SESVDKBCSA-N 449.624 3.822 0 1 IHAF CC(C)(C)NC(=O)c1ccccc1C[C@H](O)CNc1ccccc1C(=O)NC(C)(C)C 5833851 IJNVUOKGEBWMRN-SFHVURJKSA-N 425.573 3.759 0 1 IHAF Cc1ccc(CNC(=O)Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)cc1 10433608 QTCGVPCPCGBJBN-UHFFFAOYSA-N 447.560 3.515 0 1 IHAF CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@H](C(C)(C)O)[C@H]2O 13379150 JYVMICVJPDSGOZ-UPVQGACJSA-N 438.476 3.945 0 1 IHAF biogenic CCCCOc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 13861491 RQHWTFFKRYBJBJ-QFIPXVFZSA-N 442.604 3.584 0 1 IHAF NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2Cc1ccc2c(c1)OCCO2 49033855 ZKXKPSZJJBABIP-UHFFFAOYSA-N 449.898 3.615 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCCCCN(C)C)C(C)C)cs1 82070404 LKVXMZVZHQCVCO-FQEVSTJZSA-N 447.601 3.848 0 1 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1ccccc1I 84462558 FMLBWRCSJVXVCA-NWCRWOLESA-N 427.238 3.712 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5c(C)c(O)c(C)cc5o4)c3)cn2)CC1 84653799 NLUQUQNUBABAJP-UHFFFAOYSA-N 446.511 3.841 0 1 IHAF CC(C)C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12 95602631 DPHCMAJDWUKUPJ-LLVKDONJSA-N 426.514 3.769 0 1 IHAF Cc1cccc(-c2[nH]c(CNC(=O)c3ccccc3F)nc2-c2ccc3ncnn3c2)n1 169335924 XJTRLXOYVLLXSW-UHFFFAOYSA-N 427.443 3.559 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 169347152 SRQAGRRGQDGCLX-IMWIBFENSA-N 447.560 3.806 0 1 IHAF CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220316415 FVYJLIRKASYURP-UHFFFAOYSA-N 443.956 3.703 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccccc2)on1 221672191 XAZFNUFCRZJXGB-YWPYICTPSA-N 429.864 3.664 0 1 IHAF CC(C)[C@H]1O[C@H]2C[C@@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O 255287609 ZQNYDKADAGQIHK-STDVCSQOSA-N 446.628 3.785 0 1 IHAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261111399 ICDUPLIIKZSMRC-XGAFWQRZSA-N 428.573 3.696 0 1 IHAF Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2)cc1 299840019 USTGGVSHGSCRNI-JOCHJYFZSA-N 435.457 3.544 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299884806 UMKKHSDQCZGTPJ-KSEOMHKRSA-N 429.561 3.884 0 1 IHAF Brc1cccn2ncc(-c3nc4cc(I)cnc4[nH]3)c12 587006764 OIYGYZYSRVAVLX-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF C[C@H](NC(=O)CC(F)(F)F)c1nc2c(Br)cnc(Br)c2[nH]1 587092945 BVQGRHLFBTUJBE-BYPYZUCNSA-N 430.022 3.613 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587727008 AYPOKLPPKAJYEN-SBKAZYGRSA-N 435.268 3.923 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587742352 KSCQFUVOJDBCAT-QKVFXAPYSA-N 433.321 3.869 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587840394 KTJNNPSTMBYUBZ-CWTRNNRKSA-N 441.366 3.650 0 1 IHAF COCCNc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1 653850970 GLMJUNWCJAUOLS-UHFFFAOYSA-N 448.527 3.957 0 1 IHAF CCOC(=O)[C@H](Cc1ccccc1)[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962668851 OZHNJIQTGKPVRR-XLGIIRLISA-N 432.520 3.797 0 1 IHAF Cc1cc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(C)c1OCC(=O)NC(C)(C)C 963031373 UBHBSUWSVBSKTL-MHECFPHRSA-N 435.568 3.740 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1sc(Br)c2c1OCCO2 963634074 IYCJDGKVSHIYNP-OTYXRUKQSA-N 426.332 3.923 0 1 IHAF CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772577380 CHKZQKZXKVDNGY-UHFFFAOYSA-N 428.405 3.714 0 1 IHAF COc1ccccc1N1CCC12CN(CCCSc1nnc(-c3ccccc3)n1C)C2 1772600327 YUMDWQNKTSWTQP-UHFFFAOYSA-N 435.597 3.938 0 1 IHAF C[C@@H](c1cccc(NC(=O)c2cnccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772617657 LYSNLKYWIXFGQP-SFHVURJKSA-N 435.572 3.951 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@]2(O)C3=C4Nc5ccccc5[C@@H]4C=CN3c3ccccc32)c1 2356312937 NDQNGIXNRPVVPK-HNEHEIDXSA-N 439.515 3.649 0 1 IHAF Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)c(O)nc2c1 8586325 QTQLOLPAYJQSQY-NRFANRHFSA-N 436.560 3.922 0 3 IHAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1 205223186 ZFUCLQMJGBTHOS-UHFFFAOYSA-N 436.533 3.831 0 3 IHAF CCCC(CCC)N1CCn2c(=O)n(-c3ccc(S(C)(=O)=O)cc3)c3nc(C)cc1c32 13652919 WGQRSDOCLMVYBS-UHFFFAOYSA-N 442.585 3.688 0 1 IHAF O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1F)c1cc2ccccc2s1 45314889 QUVKITIIOLICNV-CYBMUJFWSA-N 427.365 3.630 0 1 IHAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cnc(O)cc2n1-c1ccccc1 72179998 GYNNSHNCWDYJGI-UHFFFAOYSA-N 444.510 3.815 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82207696 XGOAFONNLNQCCN-WQHLHRCGSA-N 442.478 3.954 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl 88261160 ZBOFPUGFDSPMNK-JTHBVZDNSA-N 449.016 3.648 0 1 IHAF COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2cccc(Cl)c2)cc1F 95556472 RHMOQJPYPNELHO-GOSISDBHSA-N 442.940 3.579 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@H](CO)N3)c1 95869501 IFMNCQOXQVXLGN-OYDLWJJNSA-N 433.552 3.532 0 1 IHAF COc1ccc(-n2ncc3c2C(C)(C)CCN(C2[C@@H]4CC5C[C@@H]2CC(O)(C5)C4)C3=O)cc1 101668414 XIBIIXAMIWORAE-XJGJDUTBSA-N 435.568 3.944 0 1 IHAF COc1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)cc1 169354659 MJUHLHZMYQDVND-DXBVXKBHSA-N 434.580 3.821 0 1 IHAF Cc1nc(N[C@@H](C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 205832324 LCRVBJAOZOFZKB-LBPRGKRZSA-N 425.539 3.882 0 1 IHAF O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299833460 YCFUYXAFXKMNLF-QHCPKHFHSA-N 446.532 3.703 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586936265 IGPDLYHETWSHHG-MRXNPFEDSA-N 425.869 3.729 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(F)cnc(Br)c4[nH]3)cc12 587037309 HFOPZGKYYGRBSH-SSDOTTSWSA-N 437.298 3.607 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2ccc(Br)c(O)c2[nH]1)C[C@H]1CCCO1 587196665 VCQSXZKBSMGRKO-LLVKDONJSA-N 426.311 3.947 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587742829 UELXWZAZAAWFPV-LRTDBIEQSA-N 435.337 3.853 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760473 KIOHSNCUWXXXFW-QKVFXAPYSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cn2cccnc2=O)(c2ccccc2)N1 587776660 XSVOHSCAASALIM-SZNDQCEHSA-N 428.305 3.623 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cncc(Br)c1 587866959 NWYDCAKEDDNVTO-UHFFFAOYSA-N 427.180 3.819 0 1 IHAF CNCC[C@H](NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)[nH]1)c1nc(C)c(CO)s1 1772575520 YSSMQVOMTKXDSE-KRWDZBQOSA-N 436.940 3.812 0 1 IHAF CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356440325 XDWWPMNXWIOXFG-RBZQAINGSA-N 440.632 3.505 0 1 IHAF CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cc(Cl)ccc2C)CC1 4709057 ANVDJDPTKMXAED-UHFFFAOYSA-N 427.014 3.830 0 3 IHAF O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc[n+]([O-])c1)C(=O)c1ccc(Cl)cc1Cl 3625550 ZNJDRRQIWBPUMA-FQEVSTJZSA-N 445.302 3.965 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561162 UIVKNRTZXOCUIF-GRJXTSFXSA-N 448.412 3.546 0 1 IHAF CC[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 38412552 OOPAUHGGHCCMGD-QHCPKHFHSA-N 428.554 3.606 0 1 IHAF Nc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O 49112199 KWLLEIMGWQJDKF-UHFFFAOYSA-N 435.823 3.673 0 1 IHAF CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCCCCCCCC3)CC2)C1=O 49785094 ZGRPBBKULOZLTJ-UHFFFAOYSA-N 438.616 3.954 0 1 IHAF CC(=O)Oc1ccccc1C(=O)NC[C@@H](C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1 95554127 JWLRXAFZBUDZCW-UVQUFPMPSA-N 437.492 3.884 0 1 IHAF CCO[C@@](C)(c1ccc(O)c(OC)c1)[C@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1 95909801 CURRQPYLUHXKAK-DVECYGJZSA-N 446.496 3.933 0 1 IHAF biogenic,in-vitro CN1C(=O)NCc2c(NC(=O)N[C@H]3CCOc4cc(OC(F)(F)F)ccc43)cccc21 143355286 TVKJXRMZIXGIQL-HNNXBMFYSA-N 436.390 3.890 0 1 IHAF CS(=O)(=O)N(Cc1ccccc1F)C[C@H](O)Cn1c2ccccc2c2ccccc21 148608869 QKMNIHGFGKUXOB-SFHVURJKSA-N 426.513 3.756 0 1 IHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccc[n+]1[O-] 169695059 USYMWIOXJSMHKD-VQTJNVASSA-N 434.517 3.937 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 221672896 AJHHRHLQOWGOMY-LYOVBCGYSA-N 447.854 3.803 0 1 IHAF Cc1cccc(CCCOc2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)n1 225043472 SDSZJTDAMYYZSV-UHFFFAOYSA-N 435.509 3.541 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 253506547 GHCZAUBVMUEKKP-QMCJDMJYSA-N 449.632 3.594 0 1 IHAF CC1=C(c2ccc3nc(CCSCC(=O)Nc4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 586971539 YWZZLOZGOBPAHT-UHFFFAOYSA-N 435.553 3.541 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)c3ccc(F)cc3F)[nH]c2c1 587150005 IQDHUFXZKVHGMU-FQEVSTJZSA-N 444.463 3.699 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnccc4[nH]2)cn3C2CC2)CC1 587173055 SMAKEZDVCNANQD-UHFFFAOYSA-N 432.503 3.556 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343373 BPKYTZBKHNPITB-HYBUGGRVSA-N 432.407 3.835 0 1 IHAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346250 IMHMSWBEPLFMAP-VJBMBRPKSA-N 430.428 3.534 0 1 IHAF C[C@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557348 MVYNJCRGGJSTPA-RCZVLFRGSA-N 434.467 3.818 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cn1cccnc1=O)c1ccccc1 587593569 KJWKTSMNKCXRST-OFVILXPXSA-N 426.428 3.506 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596414 OMFROGRSFKALNE-BWKNWUBXSA-N 432.428 3.772 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587726120 UREGJUVTGAZYAJ-XTZNXHDOSA-N 445.329 3.897 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587730264 JQNJHMVOJRGJPU-BIBXISHDSA-N 438.268 3.903 0 1 IHAF CN1CCN(c2ccc(-n3cc(-c4ccncc4OCc4ccncc4)cn3)cc2)CC1 653886957 AGTQLXBDJPXYLW-UHFFFAOYSA-N 426.524 3.660 0 1 IHAF CCOC(=O)Cc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962634542 KGIJRJXGOWLMMF-HRAATJIYSA-N 437.414 3.553 0 1 IHAF COC(=O)[C@@H]1CCCN1[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 1772574574 YRSNJXQUGCDFGH-SQJMNOBHSA-N 431.492 3.792 0 1 IHAF COc1cc(-c2cn(CC(=O)N[C@H]3CCCc4ccccc43)nn2)ccc1-n1cnc(C)c1 1772600744 YROXGJJAGVMPAG-NRFANRHFSA-N 442.523 3.642 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12)C1CCCC1 2356309449 IFJYKHRQTSEKCB-XZOQPEGZSA-N 429.520 3.699 0 1 IHAF O=C1[C@@H](Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Cl)cc1 36382444 YWJOBQJSOUUXHB-HXUWFJFHSA-N 449.942 3.537 0 3 IHAF COc1ccc(CCNC(=O)Nc2nc([C@@H](N)Cc3ccccc3)cs2)cc1OC 61927021 CCBWHEHUDBRFKO-KRWDZBQOSA-N 426.542 3.767 0 3 IHAF COc1ccccc1[C@@H]1[C@@H](C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 1899564 RPUOCZABOHWAHC-LEWJYISDSA-N 430.416 3.894 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@@H](C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 8605353 WBZPGSNGNHNHBO-SNVBAGLBSA-N 442.825 3.924 0 1 IHAF CSc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1 13820854 DFWFWFKGVBAJEG-UHFFFAOYSA-N 431.602 3.562 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ncccc2c1 26282152 XOBNZLUQETXFLS-VJTSUQJLSA-N 447.579 3.735 0 1 IHAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2C)cc1 26377800 BZWSIRYICKHALL-DEOSSOPVSA-N 437.584 3.711 0 1 IHAF CC(C)c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1 26832117 WQAWGOAEJJIYFP-DEOSSOPVSA-N 439.581 3.872 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(Cc1n[nH]c(N)n1)(C3)C2 29126723 XPZZGFYZXQKDHB-UVXXVQTKSA-N 443.979 3.752 0 1 IHAF COc1cccc2c1[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]1CC2 29340673 AUTDQXWEIXAWCN-AEFFLSMTSA-N 447.560 3.575 0 1 IHAF O=C(O)C1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C(=O)O)CC1 29406835 OARONOATNPAMKW-JSPDHQCPSA-N 437.536 3.939 0 1 IHAF CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1ncn2C 34012006 OIRAMFGCMMEIKD-UHFFFAOYSA-N 425.500 3.627 0 1 IHAF investigational COc1cc2nc(NCCc3ccccc3)nc(NCc3cnn(C)c3C)c2cc1OC 45167888 GGUFCCCEHAJOQW-UHFFFAOYSA-N 432.528 3.956 0 1 IHAF CN(C)C[C@H]1CCCN1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccccc1F 45228452 LODKORVKKGRLGC-LJQANCHMSA-N 436.531 3.905 0 1 IHAF CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cccc(-c4cccnc4)c3)nn2)c1 60386909 IMGLUBYKPCBYCS-UHFFFAOYSA-N 435.509 3.875 0 1 IHAF C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(Cl)cc2)C1=O 72179163 YBUSXEPXNKAWKJ-WMLDXEAASA-N 425.735 3.816 0 1 IHAF COc1cc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]cnc23)ccc1N 84616462 FNOHITSVEHWPGJ-UHFFFAOYSA-N 444.499 3.982 0 1 IHAF N[C@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261178 HUWUEKIVCBVROA-GOTSBHOMSA-N 433.017 3.812 0 1 IHAF CCCCS(=O)(=O)N1[C@H]2CC[C@@H]1C[C@H](Oc1ncnc(Oc3cccnc3C)c1C)C2 103228751 NSIPJUIYSRQPNL-BWTSREIZSA-N 446.573 3.785 0 1 IHAF Cc1nc(N)nc(-c2cc([C@H](C)N3CCOCC3)cnc2Nc2ccc3scnc3c2)n1 113242228 SSXVZVZFWSVFPS-ZDUSSCGKSA-N 448.556 3.571 0 1 IHAF CN1C(=O)C[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(Cl)nc1F 145966090 DEPCYHWMXVFRSU-OAQYLSRUSA-N 441.825 3.601 0 1 IHAF Cc1cc(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)n(C)n1 165954203 LGXPTIFQNBTPQV-UHFFFAOYSA-N 442.523 3.601 0 1 IHAF COC(=O)CC/C=C\[C@@H](O)[C@@H](O)CCCCCC=C(Br)Br 198354072 FFPKKWNJQCYPHB-QDIXBRCLSA-N 428.161 3.799 0 1 IHAF Cc1nc([C@@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 221670081 ADOKVKMNXUWJLY-XJKCOSOUSA-N 443.891 3.973 0 1 IHAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc1OCCc1ccccc1 261156462 QCBXRMVDVAHCPR-VIQCUPFFSA-N 429.560 3.620 0 1 IHAF C[C@H](c1nc2ccc(S(N)(=O)=O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129604 YKRVAODWDUJIOW-RXMQYKEDSA-N 425.795 3.545 0 1 IHAF CCCCOc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587142203 NOUYBYHXPONMPH-UHFFFAOYSA-N 442.310 3.958 0 1 IHAF CC[C@@H](c1nc2cc(OC)cc(OC)c2[nH]1)n1cc(I)c(C)n1 587184984 OIDNYEWDNACUKY-ZDUSSCGKSA-N 426.258 3.689 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336221 PXPIMVGSASSDMA-FYYLOGMGSA-N 444.455 3.969 0 1 IHAF COC(=O)C1([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC(OC)(OC)C1 587352110 NUYHFMHPXZYHEI-UGKGYDQZSA-N 444.455 3.591 0 1 IHAF C[C@@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554504 DNWUJOQFQOMRGV-KNQAVFIVSA-N 428.437 3.812 0 1 IHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cncn1 587580912 JWHYUPDJSITFJZ-QPPBQGQZSA-N 429.432 3.744 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587706187 OUNSTSADBIULTM-JDNHERCYSA-N 434.231 3.887 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587768064 ZSLPHSKCAJMCID-ODXCJYRJSA-N 430.277 3.636 0 1 IHAF COC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798496 YJEWMSBQAYLWPX-GIPWTMENSA-N 438.293 3.772 0 1 IHAF CCOc1cc([C@@H]2NCCc3ccc(F)c(C)c32)cc(Br)c1OCC(=O)O 962096749 ZOPWAQOYUWQTHV-IBGZPJMESA-N 438.293 3.994 0 1 IHAF COCCOc1ccc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963028972 QXUSGZXUBHEBDO-QKKBWIMNSA-N 431.330 3.617 0 1 IHAF C[C@@H]1CCC[C@H]([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1 963667960 QGQFCDXWYIYIAS-AXGAPPBBSA-N 436.552 3.668 0 1 IHAF CC(C)(C)N1C(=O)C=C(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[S@@]1=O 1857564862 IONYSPGVHWASTK-NDEPHWFRSA-N 428.535 3.524 0 1 IHAF O=C(c1c2c(nn1-c1ccc(O)cc1)CC[C@H](NCCc1ccccc1)C2)N1CCCCC1 1857599252 NKJRGQRURURYMH-NRFANRHFSA-N 444.579 3.894 0 1 IHAF CC=C(CCO)C(=O)O[C@](C)(Cc1ccccc1)[C@H]1Cc2cc3ccc(=O)oc3cc2O1 2356321387 KZEFRZBUYVWPGO-ZEQKJWHPSA-N 434.488 3.970 0 1 IHAF C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)NC1 2356775948 PXQFHWPNHJMPKN-LEULHRCPSA-N 431.661 3.892 0 1 IHAF CCOc1cc(CCNC(=O)[C@@]2(C)CON=C2c2ccccc2OCC)ccc1OC 771735 RILCVEAAXGIZAQ-DEOSSOPVSA-N 426.513 3.592 0 1 IHAF COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 9588219 GYJXDHAIWNOCEU-UHFFFAOYSA-N 430.416 3.617 0 1 IHAF O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCCO)C1=O 12358413 UPYPBDPTACIYLQ-QHCPKHFHSA-N 441.524 3.820 0 1 IHAF CCCCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13102294 KOTQDXOXUNHJPR-XQPJFTJZSA-N 435.517 3.591 0 1 IHAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1 13797851 DOLJQSYCTYZCTL-BREAQWACSA-N 447.512 3.626 0 1 IHAF CC(C)C[C@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032833 JFSKLJMGGBKSBF-NLFFAJNJSA-N 436.556 3.677 0 1 IHAF biogenic O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2OC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1 26654184 PGJRJWITRNXVOG-IEIRFRATSA-N 445.500 3.886 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95664566 RMLKPFSGQRLKOY-CUYJMHBOSA-N 445.494 3.696 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3onc(C)c3-c3ccc(F)cc3)CC2)c1 103291286 WSKRCYBIYXANLO-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF CC(C)c1cnn2c(NCc3ccccc3F)cc(N[C@@H](CO)CCCCCN)nc12 115981003 ZEKWUYMSRXCIGE-GOSISDBHSA-N 428.556 3.896 0 1 IHAF O=C(Cn1ccc2ccccc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143615957 VWQMPPWGVQVAFY-UHFFFAOYSA-N 442.548 3.990 0 1 IHAF O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Br 149960316 TVIVIBSWEOBVBK-ZDUSSCGKSA-N 446.227 3.563 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 586953697 QIBZDWYOCNZRGR-UHFFFAOYSA-N 425.417 3.901 0 1 IHAF COC(=O)[C@@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc2O1 587372257 OWPUDEJRZHMNEF-FXAWDEMLSA-N 432.270 3.525 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587559 NGSHNMRUYIXNSE-CJFMBICVSA-N 444.443 3.769 0 1 IHAF CC(C)(C)n1ncc2c(O)nc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc21 587660959 JTLMWXAFKRAGGU-UHFFFAOYSA-N 430.443 3.792 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587706823 RLXIZNUGIXWUGD-ABKXIKBNSA-N 434.231 3.887 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)C1(C)C 962667569 NJLGVFRVDALDHZ-LOSJGSFVSA-N 439.556 3.948 0 1 IHAF Cc1cc2oc(N)c([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)c2cc1C 962968587 PHBTXHFUYBFIJZ-ACJLOTCBSA-N 434.826 3.612 0 1 IHAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963636337 QEHQKGVLQZSAKT-SGANQWHYSA-N 441.524 3.595 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(Cn1cncn1)C1CC1 963854084 MVZRKCVMIMSOCI-JPYJTQIMSA-N 426.517 3.529 0 1 IHAF CC[C@H](C)C=C(C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@](O)(CC(C)=O)C(OC)=C3 2356812112 BSAREYHEZFOODA-MCFWBGNESA-N 426.465 3.842 0 1 IHAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCO 4213671 GTRMFBXSGQOHEQ-QZTJIDSGSA-N 427.339 3.580 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCc1ccccc1Cl 8604558 WMVJIXBCSIPUCJ-NSHDSACASA-N 426.826 3.593 0 1 IHAF CC1(C)CCc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c3c(c2O1)OC(C)(C)[C@@H](O)C3 13303778 ZAGCAZVMJBNNSU-ICSRJNTNSA-N 440.492 3.982 0 1 IHAF biogenic COc1ccc([C@@H](CC(=O)NCc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 13757412 JWEDWYXWMXOFMA-OAQYLSRUSA-N 444.487 3.748 0 1 IHAF CC[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1 28641324 QKLHYZWCYGEBKS-IBGZPJMESA-N 440.588 3.579 0 1 IHAF CC(C)c1cc(CNCCN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)on1 73259032 IADUNNNFIUCSBL-UHFFFAOYSA-N 425.360 3.652 0 1 IHAF Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(F)c(F)c4)c3)c12 84703946 OPHBGODQXKELTE-UHFFFAOYSA-N 436.422 3.997 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(OC)cc5s4)C[C@H]3C2)c(OC)c1 116826584 FEDLNEZQLONHHF-HUUCEWRRSA-N 439.537 3.531 0 1 IHAF CN1[C@H]2C[C@@H](CO)[C@@H]1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12 169303098 XWTXPJAFVMVCOJ-WDSOQIARSA-N 447.926 3.727 0 1 IHAF Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3 299868264 ZMKKRPZRVUZEPG-HSZRJFAPSA-N 435.915 3.865 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 299880509 MJVUWJGNYHMQQJ-FCHUYYIVSA-N 447.535 3.984 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc4c(cc3[nH]2)OCCCO4)cc1OC 586977114 YCDRVYFVSANRGI-GOSISDBHSA-N 434.290 3.552 0 1 IHAF C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338970 CXBPAXVLPLADDI-BWKNWUBXSA-N 431.419 3.945 0 1 IHAF COC(=O)c1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348867 OKCCJNCCGYHCIJ-RDPSFJRHSA-N 433.391 3.524 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C[C@@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)CC2=O 587478594 SOIPOCRHMGFVNI-CYFREDJKSA-N 435.480 3.821 0 1 IHAF COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCCN1CCOCC1 587518860 RIAUAAIOHIRAHY-XMMPIXPASA-N 437.536 3.992 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCN2CCOCC2)c1 587592063 HIEWWIWGGIBQQV-JYFHCDHNSA-N 447.487 3.806 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccnc4c3cnn4C)c(=O)c3ccccc23)c(O)c1 587667911 VDSZCDXNWLOTTJ-UHFFFAOYSA-N 440.507 3.886 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773153 JKPFURNDRHDHES-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF CNC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12 653823218 HZZHSNXRTGCTLS-UHFFFAOYSA-N 431.681 3.586 0 1 IHAF O=C(O)[C@H]1CN(Cc2ccccc2)CC[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961611751 CYHOJLBWVYNWLY-OFNKIYASSA-N 441.369 3.929 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2c1ccc(OCC(=O)O)c(Br)c1 963608393 KXXLQARJFRLZIV-PRWKNARSSA-N 436.302 3.553 0 1 IHAF Cc1noc(C)c1CN1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356613560 PVTTVQGPIPDMHZ-OYRHQHFDSA-N 437.515 3.927 0 1 IHAF COc1cc(C(=O)N2CCC(n3c(C)nc4cc(F)ccc43)CC2)cc(OC)c1OC 1380405 RVLWVLUBEPOUQV-UHFFFAOYSA-N 427.476 3.987 0 3 IHAF O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 5035664 AOULUDBWBQBNHI-FQEVSTJZSA-N 427.570 3.642 0 3 IHAF COc1ccc(NC(=O)C2=CC3=N[C@H](c4ccc(OC)cc4)C[C@H](C(F)(F)F)N3N2)cc1 103919221 LIEHWZZLPOKVAG-PKOBYXMFSA-N 446.429 3.821 0 3 IHAF O=C(NCc1ccccc1)[C@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 199234955 XLYXUABBEGOZBZ-DEOSSOPVSA-N 436.471 3.957 0 3 IHAF CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 26654992 MXDNCXSBIMPXLA-QHCPKHFHSA-N 429.568 3.725 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 101086991 RXBAZUHMGOEBGO-CDCZQUMZSA-N 429.273 3.829 0 1 IHAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2ccccc2F)CC1 101641073 SOVZVSCVLVZBSS-KRWDZBQOSA-N 449.448 3.509 0 1 IHAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)[C@H]1C(=O)O 169720059 RTUQYAJUQMFYDS-RBBKRZOGSA-N 433.464 3.927 0 1 IHAF CCn1cnnc1C(C)(C)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(Cl)n1 205696125 KPTOLRMQUATBPO-UHFFFAOYSA-N 429.838 3.525 0 1 IHAF Cc1cc2c(cnn2C)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225064517 FWNFPHNOTPKWMX-UHFFFAOYSA-N 430.493 3.688 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@H]2C[C@H]1CO2)c1ccccc1 253659867 KHPQKCOBXXAGOC-BKSPAHHJSA-N 439.506 3.921 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ncc[nH]c-2n1 586997254 PTKGSASACCXJNO-CQSZACIVSA-N 432.322 3.746 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c2c1 587040100 JVBFUMMMLSHCGK-INIZCTEOSA-N 440.591 3.624 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(N)ncnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055576 LPCPBDGTEQOVDA-CQSZACIVSA-N 445.310 3.807 0 1 IHAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3ccc(F)c(Cl)c13)c(=O)n2C 587632427 XMFZBQAHAZQIRZ-UHFFFAOYSA-N 431.899 3.522 0 1 IHAF O=C(c1ccccc1NS(=O)(=O)c1cccs1)n1ncc2ccc(Cl)cc2c1=O 587654129 IJVYYILWWQOUGD-UHFFFAOYSA-N 445.909 3.601 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735992 YJLIFHFUWJOFIK-PRWKNARSSA-N 438.268 3.903 0 1 IHAF CCCCS[C@@H]1NC(=O)[C@H]2[C@@H](c3ccc(O)c(OCC)c3)C3=C(O)CCCC3=N[C@H]2N1 618016644 PTSIBLSZPQHRDT-ROQCDXFCSA-N 445.585 3.804 0 1 IHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12CCCSC2 963072068 YTNPURMJTNIQLO-IUKKYPGJSA-N 446.569 3.888 0 1 IHAF COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2ccc(=O)n(CC(F)(F)F)c2)nc1 1772641659 FINQEFXUNVKEHV-WBVHZDCISA-N 446.429 3.762 0 1 IHAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N=c3[nH]ncs3)n2)cc1 1857608159 GIASCJLVGROQGW-UHFFFAOYSA-N 439.545 3.890 0 1 IHAF CCNC(=O)CCCC=CC[C@H]1[C@H](C=C[C@H](O)C2Cc3ccccc3C2)[C@@H](F)C[C@H]1O 2356711754 VABRORXFVJOSHQ-KFEALIJWSA-N 429.576 3.906 0 1 IHAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5cc6ccccc6cc54)[C@H]3N2C)cc1 253986484 JKBOMXWEKIOBAQ-OPXMRZJTSA-N 440.547 3.932 0 3 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cc(F)ccc2F)C[C@@H]1C 2459326 WPEZPWXNCXCTTI-VIFPVBQESA-N 445.285 3.826 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4310445 IBEWCSNPLFXGRF-HJNYFJLDSA-N 445.560 3.503 0 1 IHAF Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCCN(C)C4)c3)oc2C)n1 11974956 XYHWPQQSRKASIX-LJQANCHMSA-N 447.539 3.564 0 1 IHAF CC(=O)Oc1cc2c3c(c1)c(CCN1CCN(c4cc(C)ccn4)CC1)c(C)n3CCC2 13740422 ZTELHCNXPXEJMV-UHFFFAOYSA-N 432.568 3.889 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(c2nc3ccccc3n3cccc23)C1 20489974 NIRDDIMALOCKAU-SFHVURJKSA-N 428.492 3.749 0 1 IHAF COc1cc(CC(=O)NC[C@@H](CCc2ccccc2)COC(=O)C(C)(C)C)ccc1O 26747230 IEUFVHSHRGODGI-HXUWFJFHSA-N 427.541 3.898 0 1 IHAF C[C@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32 29311562 VOURPNBEHYEEGV-FZMZJTMJSA-N 428.286 3.529 0 1 IHAF CC1=CCC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1O[C@H]3C[C@@H](c4ccoc4)C(C)=C3[C@@]1(C)[C@H]2CC(=O)O 32011148 WLPQYBOZJVUQFL-XVMKHKRPSA-N 426.509 3.864 0 1 IHAF N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1 38241338 ILFWHJBPGCBXAY-UHFFFAOYSA-N 431.408 3.744 0 1 IHAF in-vitro c1ccc(Cn2nnnc2[C@H](c2ccc3cc[nH]c3c2)N2CCCN(C3CCC3)CC2)cc1 58581879 LJJCOZVFFNQCNF-VWLOTQADSA-N 441.583 3.852 0 1 IHAF COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086138 OLALMCYVPPGCMK-QGZVFWFLSA-N 430.913 3.952 0 1 IHAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 84705301 XWQSJFHWEVTSNC-QHCPKHFHSA-N 438.491 3.727 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95709267 HWMHPCBKMVFHMO-NGVCWTIVSA-N 441.547 3.606 0 1 IHAF CCOC(=O)Cc1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 586999481 CGAJRLVKZVNIJE-UHFFFAOYSA-N 443.253 3.910 0 1 IHAF Ic1ccc(I)c(-c2nc3cccnc3[nH]2)c1 587179498 YHZFVWDFPNVIDC-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF COc1cc(-c2nc3ccc(Br)c(O)c3[nH]2)ccc1OCC(=O)NC(C)C 587226137 VDGPVVFJCGVBAV-UHFFFAOYSA-N 434.290 3.610 0 1 IHAF CCOC(=O)CC[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347062 LAAYESKHESGBMI-NFBKMPQASA-N 430.428 3.535 0 1 IHAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606666 IQAMCPGNVZQSLS-DENIHFKCSA-N 425.462 3.641 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](c3ccco3)Cc3nc(N)ncc32)N1 587742538 ANWUNDNZAXZOBU-ZZPLEAIBSA-N 443.320 4.061 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587770741 SYLJLELQQRIQFD-WLRWDXFRSA-N 427.314 3.875 0 1 IHAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(N(C)C)nc12 587798746 VUHSKXOHESNXCV-KZULUSFZSA-N 445.336 3.594 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587846780 RSPBTZUUWNJWCY-NIVTXAMTSA-N 440.338 3.721 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850432 YWOUJZCDDZTRLW-MGNBDDOMSA-N 426.307 3.560 0 1 IHAF COc1ncccc1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449758 SDNIJRILWXRQAB-HFZDXXHNSA-N 441.487 3.987 0 1 IHAF Cc1nc([C@H](CC2CC2)N(C)C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)no1 1772620321 GEJNQFTWBFAPKN-SFHVURJKSA-N 447.486 3.631 0 1 IHAF COc1cnc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1 1857543102 GUVFZEDBARKYKD-UHFFFAOYSA-N 432.402 3.952 0 1 IHAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnccc23)cn1 1857577363 IRGPUTINRYYOOS-UHFFFAOYSA-N 428.279 3.737 0 1 IHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2F)c(F)c1 1857614486 ZITOLDZHQBEJCO-UHFFFAOYSA-N 449.461 3.790 0 1 IHAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@H](CN(Cc3ccccc3)Cc3ccccc3)O2)no1 2356373847 JGXSYUMMSYLKFP-DMDYGQEQSA-N 436.552 3.974 0 1 IHAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCn1cc(C(C)=O)c2ccccc21 2356756518 KIBKCXMZJFJAFS-URXFXBBRSA-N 439.600 3.974 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@H]21 2356762232 IRRZYVXSAWTHTE-YPKJTLJOSA-N 438.605 3.884 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C5=C(CC[C@H]23)C(=O)N(CCO)[C@@H]5C[C@@]4(C)O)O1 2356858431 SZYPGFSMEGVGPW-LILTVCCPSA-N 443.628 3.987 0 1 IHAF COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)cc1Cl 9560772 LEPXDIUACYWTAZ-UHFFFAOYSA-N 434.905 3.742 0 1 IHAF COc1cc(Nc2nc(NCCC(=O)O)nc(-c3ccccc3)n2)ccc1-c1cnco1 13445145 HSTLHBRASAJDIA-UHFFFAOYSA-N 432.440 3.832 0 1 IHAF C[C@H]1CN[C@H](C)CN1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 13796197 GAQHMGYYEGQCRH-KGLIPLIRSA-N 445.951 3.603 0 1 IHAF C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1cccc(Br)c1)C(=O)O 13807369 WJETXDWIILBXCI-OXQOHEQNSA-N 449.349 3.637 0 1 IHAF CN(C)CCCNc1cc(-c2cccc(CNCCN3CCOCC3)c2)nc2ccccc12 28640887 SRNMIIUPPCZVAH-UHFFFAOYSA-N 447.627 3.687 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(/C=C/I)c1)N2 40873303 MBCIBUXZJAIISR-FMXXKPOYSA-N 429.273 3.829 0 1 IHAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OCC(C)C)O3)cc2cn[nH]c12 49067449 COTWEYOZKNFASL-UHFFFAOYSA-N 448.523 3.941 0 1 IHAF CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)C[C@@H]1c1ccc(O)cc1 64528375 HLMDFDICHJSNAA-GOSISDBHSA-N 427.254 3.959 0 1 IHAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2cc(F)cc(F)c2)C1 72107186 ZWBBISWLYYRQMK-UHFFFAOYSA-N 429.446 3.791 0 1 IHAF CSCC[C@@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82195122 RHSLSEYDIKEDCS-ZWKOTPCHSA-N 448.614 3.597 0 1 IHAF O=C(Nc1nn(C(=O)c2ccccc2)c2c1CN(C(=O)c1ccccc1)C2)c1ccccc1 95573728 ZSIDCOLMZAMUKO-UHFFFAOYSA-N 436.471 3.980 0 1 IHAF O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 95579555 GXJGVXJVSZWVLE-LJQANCHMSA-N 428.579 3.847 0 1 IHAF COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccc(OC)nc4)ccc3n2)cc1 95591955 PKNHHUXYJAVWAN-UHFFFAOYSA-N 429.480 3.820 0 1 IHAF CCN(CC)CCNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1 95596035 SRITYIMQTYHWHI-UHFFFAOYSA-N 436.947 3.978 0 1 IHAF O=C1N(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)N1CN1CCOCC1 103206505 VIIOIHCFAQVEBL-UHFFFAOYSA-N 427.504 3.689 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119248975 AEDBOXCTQDATMF-NYKZACCVSA-N 446.628 3.944 0 1 IHAF in-man O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnc(O)cn4)ccn23)c1 147075437 HHROTWZANIMPGQ-UHFFFAOYSA-N 428.374 3.848 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)N1Cc2ccccc2C1 166636223 NXVCBVSILDWHOM-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@@]4(O)[C@@H]3CN2C1 169672613 XJFDPVMANWANFK-OOLFZWNRSA-N 429.645 3.886 0 1 IHAF COc1cc([C@H]2O[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2CO)cc(OC)c1OC 238770214 ICHSGFLKHDCFJL-SFHVWHCOSA-N 432.469 3.507 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255287676 ZRIGWQMDPBPSHA-ZRUUGFNHSA-N 448.644 3.880 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC[C@H](F)C4)ncc3Cl)C2)cc1 261082492 BXJDBTMBYRPHSR-UCLAIMLFSA-N 447.942 3.533 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587607238 LNCNUWKQZCCUEM-OFNKIYASSA-N 440.473 3.515 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587772760 WDOIJNCHPPWUQE-YUNKPMOVSA-N 432.293 3.647 0 1 IHAF CCn1nc(C)c(C(=O)OC)c1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646654 SXBALRSIYAVLDS-XUZZJYLKSA-N 430.552 3.834 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)OC3CCOCC3)c2cn1)c1ccc(F)cc1 1772633956 PTZHVBYGXZZWPL-GFCCVEGCSA-N 442.451 3.707 0 1 IHAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)NC(=N)CCC3(F)F)c2)c(C)n1 1772635942 OXHGYPKMJMHUJT-IBGZPJMESA-N 443.376 3.641 0 1 IHAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@H]1[C@@H](O)[C@H](OCc1ccccc1)C(=O)C3 1772653666 LVWDHTDCRUGTTN-BYUBTRPSSA-N 447.575 3.509 0 1 IHAF CCOCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1 1857563952 KRZUZBMMRVVZET-FPTDNZKUSA-N 443.910 3.778 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356686748 RDNJHHULCYTZBN-VEJKLIJFSA-N 446.628 3.657 0 1 IHAF Cc1ccc(CN2CCSc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1 4057588 BRWXIILGXJZAAE-UHFFFAOYSA-N 445.592 3.860 0 3 IHAF COc1ccc(CNC(=O)[C@H]2Cc3c(-c4cccc(C(C)=O)c4)ccnc3O2)cc1OC 61906596 NRYSUSPUHYPGPX-HSZRJFAPSA-N 432.476 3.588 0 3 IHAF COc1cc(C(=O)N[C@@H]2CCCCN(Cc3cccc(Cl)c3)C2=O)cc(OC)c1OC 199359088 PMEDNMXWADVVPE-GOSISDBHSA-N 446.931 3.677 0 3 IHAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3)ccc2[nH]1 13999705 HAYAHGGSOOWYJK-XMMPIXPASA-N 428.448 3.903 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@@H]1C2 14858269 XTSSAALSNSPVIH-NBQXJWNKSA-N 428.525 3.904 0 1 IHAF endogenous,in-man CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)C[C@@H](O)c1ccccc1 19951983 QFJARXDGFJLQBT-HXUWFJFHSA-N 426.586 3.968 0 1 IHAF CCOP(=O)(OCC)[C@H](c1ccc(O)c(OC)c1)N1CCN(c2ccccn2)CC1 26822160 LKAOJBJJWNYBDE-OAQYLSRUSA-N 435.461 3.883 0 1 IHAF CC(C)(C)c1ccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1 45261697 NCGKZLDBMHCUQN-IBGZPJMESA-N 431.496 3.752 0 1 IHAF Cn1ccnc1-c1nc2ccccn2c1NCC(=O)Nc1ccccc1N1CCCCC1 45302804 VTATWPVQRJRCQP-UHFFFAOYSA-N 429.528 3.776 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95893501 HIPZOKMVEPYQHM-ZLNRFVROSA-N 431.467 3.847 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccncc1 95893779 KHQCGPFIMREZJF-YTFSRNRJSA-N 436.462 3.741 0 1 IHAF COc1ccc2oc(=O)cc(Cn3c4ccccc4n4c(=O)cc(C(F)(F)F)nc34)c2c1 96934508 KVKYONWVTKQQFC-UHFFFAOYSA-N 441.365 3.831 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2csc(Cc3ccccc3)n2)c1 114078103 XXJKFEZCNLMZSU-UHFFFAOYSA-N 432.553 3.503 0 1 IHAF CN(CC1(C)COC1)C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144215529 HTHQUGMIXPZGLW-UHFFFAOYSA-N 428.496 3.872 0 1 IHAF O=C(Nc1nc(C2CC2)c(S(=O)(=O)Cc2c(F)cccc2F)s1)c1ccccn1 198924890 BYZFQQWIQZDOBE-UHFFFAOYSA-N 435.477 3.920 0 1 IHAF COc1cc(OCCF)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219363368 POHLKOAYIRHFFP-UHFFFAOYSA-N 437.475 3.518 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3[nH]nc4ccccc34)c2)c2cncnc21 261125231 KCWUQNWBHBVKDO-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 299875366 CUZFFJJUVSFTGN-FIXSFTCYSA-N 427.504 3.717 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(N)c(N)cc3[nH]2)C[C@H](C)O1 586967994 IKZMQTMODZEBDS-STQMWFEESA-N 435.557 3.576 0 1 IHAF O=C(CCc1nc2ccc(Br)c(O)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024312 URROWAFNFODBES-UHFFFAOYSA-N 445.302 3.516 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(C(=O)OC)ncc3[nH]2)c1 587048788 AMFSZUKRNJKHGN-BQYQJAHWSA-N 441.875 3.788 0 1 IHAF COC(=O)c1ccc2nc(-c3ccc(OC)cc3I)[nH]c2c1OC 587179781 GDROBHQRDFMHKW-UHFFFAOYSA-N 438.221 3.638 0 1 IHAF CCCCOc1cc2nc([C@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587202519 DVDAZGMYSYTDPY-HNNXBMFYSA-N 439.354 3.583 0 1 IHAF CCOC(=O)[C@]1(c2ccc(OC)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335841 IJOQRIIGQQAALN-XUZZJYLKSA-N 437.423 3.752 0 1 IHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)CC(=O)c2ccc3c(c2O1)CCCC3 587507269 PRCLONDLSMPLBS-FDDCHVKYSA-N 435.492 3.695 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587737148 YITKXUVMOOPMPA-WVDJIFEKSA-N 435.268 3.923 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587762564 SXIOGUJEADQBLQ-JDSLSITLSA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587763358 YCMABUKZNRNNOR-GHNFSYLKSA-N 447.348 3.924 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](c2ccc(CN3CCOCC3)cc2)(C2CCCC2)N1 962909461 XLLHDDJBKKYPOR-AHWVRZQESA-N 438.543 3.691 0 1 IHAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(OC)c(C[S@](=O)CC(=O)O)c1 963237684 YSJWWUWSDPYCOP-NNSIXKAWSA-N 429.582 3.949 0 1 IHAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCN)c3)cc2NC(=N)C1 1772574436 KCRAPPRPCBOQAK-UHFFFAOYSA-N 448.571 3.660 0 1 IHAF COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccccc12 1857599962 LSCQMUJOAUDCCG-UHFFFAOYSA-N 434.517 3.896 0 1 IHAF CC(C)Cc1ccc([C@H](C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1 1857647983 LELPHLASVPCEJD-SFHVURJKSA-N 432.586 3.611 0 1 IHAF COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OC4CCNCC4)nc23)cc1OC 1911578595 QZKXRJMVQTZACR-UHFFFAOYSA-N 445.523 3.794 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C 2356539869 CZPZAVXEEBSUDO-ZMXRJZOUSA-N 448.644 3.880 0 1 IHAF O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(C=Cc2ccc(Cl)cc2)c1=O 2356600046 XEVSLQCHPGSBBK-MJGOQNOKSA-N 432.911 3.722 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=CN[C](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356836637 JAUJNWGKLBUZCS-RUZDIDTESA-N 435.500 3.636 0 1 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@@H]2O)c(OC)c1OC 775503 LOZHQHZRZOGOEV-GJZGRUSLSA-N 432.517 3.698 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4039923 GFJJPICQXJNQIN-RBBKRZOGSA-N 426.586 3.508 0 1 IHAF Cc1nn2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C3CC3)nc2c1C 13889365 ZIWNPJVTCCAIRH-BGGMYYEUSA-N 439.487 3.629 0 1 IHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N23)c(OC)c1 16043114 CNTURQDTTYMYSJ-BWKNWUBXSA-N 447.535 3.526 0 1 IHAF biogenic COc1cc2c(cc1OC)C[C@H](NC(=O)CC(c1ccccc1)c1ccccc1)[C@@H](O)C2 27713673 LIIUFGMRRDXIKT-ZEQRLZLVSA-N 431.532 3.870 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 36222927 XLAGJGYXKBDIQM-DHNMYYTCSA-N 432.571 3.809 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2 40972866 IAWFZVSZFNIINF-NRFANRHFSA-N 427.552 3.693 0 1 IHAF Cc1ccc2c(c1)[C@@]1(CC(=O)N(CCc3scnc3C)C1=O)C(=O)N2Cc1ccccc1 59645980 QZMHZLJEOUJBCT-RUZDIDTESA-N 445.544 3.546 0 1 IHAF COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1 95589077 BAXFQUFGSBXQAX-LOSJGSFVSA-N 432.564 3.922 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95874836 NFGCDKGNBZIXOR-OYUWMTPXSA-N 444.579 3.577 0 1 IHAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95877071 XNSBVUHLLQGYEX-CYXNTTPDSA-N 432.543 3.707 0 1 IHAF CSC1=Nc2ccccc2C2=N[C@H](CN3CCN(c4ccccc4Cl)CC3)CN12 100740181 IWUVSDNRQJNLLI-MRXNPFEDSA-N 425.989 3.957 0 1 IHAF O=C(CC(F)(F)F)N1CCN(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167228343 WPMCLUAEMNGRKA-UHFFFAOYSA-N 432.446 3.835 0 1 IHAF CC[C@@H]1[C@H]2[C@@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N(C)C2(C)C 169687035 HQVPEQYGMUJQHM-QQUTXWOLSA-N 448.567 3.518 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257474119 LLBKWFWTEWVDKM-PCCPALASSA-N 448.644 3.735 0 1 IHAF CCOc1cc(/C=C\c2nc3ccc(-n4cnnn4)cc3[nH]2)cc(Br)c1OC 586976762 BUNTWSCEVQDSHV-DAXSKMNVSA-N 441.289 3.879 0 1 IHAF Sc1nnc(SCc2nc3c(I)cnc(Cl)c3[nH]2)s1 587026590 ZNHOYLDGAGRNKE-UHFFFAOYSA-N 441.732 3.648 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(CCO)cc3[nH]2)CC1 587092143 RTIYOPSNJBALQI-UHFFFAOYSA-N 443.466 3.903 0 1 IHAF CC(C)COc1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2cc1Br 587256877 SHOSADXHMUYIED-CYBMUJFWSA-N 426.355 3.962 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350130 JXFNZEHJFGYCPB-RDGATRHJSA-N 434.419 3.918 0 1 IHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587410892 GXTXIBXMWBFQDF-LOSJGSFVSA-N 447.443 3.718 0 1 IHAF COC(CNC(=O)c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C)OC 587523012 FVKFHLDXXKNSNR-VWLOTQADSA-N 440.540 3.740 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802501 MCTLHARBNWZFBE-PRWKNARSSA-N 432.293 3.805 0 1 IHAF COc1ccc(Br)nc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675546 XDORWJOTPBKVHG-NQIIRXRSSA-N 442.313 3.589 0 1 IHAF COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(=N)[nH]2)c(OC)c1 1857589214 GIQJYKIVNCJJPN-UHFFFAOYSA-N 428.496 3.570 0 1 IHAF COc1ccc2c(c1OC)C[C@H]1c3c(c(Br)c4c(c3OC)OCO4)CCN1C2 1857761947 GBDCPVHTZPSOOB-AWEZNQCLSA-N 448.313 3.859 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)cc1 2356286821 AHSOGQZHTBGHGG-GPXOXTDOSA-N 438.524 3.503 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356505967 VSDHOXTXGGJBPB-KNVLEMIKSA-N 444.612 3.864 0 1 IHAF Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2COCCO2)c1 13858317 USJIETSKBBSFLM-QFIPXVFZSA-N 435.524 3.903 0 3 IHAF CC(C)NC(=O)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13672060 FSSRJGCUQHXTMR-UHFFFAOYSA-N 444.499 3.897 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 28349729 SRQAGRRGQDGCLX-XLNZFTOWSA-N 447.560 3.806 0 1 IHAF O=C1c2ccccc2[C@@](OCCN2CCOCC2)(c2ccccc2)N1Cc1ccccc1 40764276 JFVHQOHHJGWJGO-MHZLTWQESA-N 428.532 3.893 0 1 IHAF CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1 45357123 HEHKUMIGMLBRDW-OAQYLSRUSA-N 449.016 3.980 0 1 IHAF CS(=O)(=O)N1CCC(N(C(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)CC1 49068194 FLAHHLDGUCVQNT-UHFFFAOYSA-N 439.940 3.619 0 1 IHAF CCN1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1 64479731 OPVZXICYAZHAPT-ZDUSSCGKSA-N 449.989 3.889 0 1 IHAF Cc1c(Cl)nc(OC[C@@H]2C[C@H]2c2ccc3ncccc3n2)nc1NCc1cnn(C)c1 169703979 ZTRLAMWVWONPNK-JKSUJKDBSA-N 435.919 3.910 0 1 IHAF O=C(NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1ccc2ccccc2c1 198374221 UNHOVSQMGWKBDD-DEOSSOPVSA-N 445.538 3.705 0 1 IHAF COc1cccc(C(=O)Nc2cc(-c3nc(N[C@@H]4CCNC4)c4sccc4n3)ccn2)c1 223671927 HAVCMPJFCGPNOC-MRXNPFEDSA-N 446.536 3.788 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 299849697 GHCZAUBVMUEKKP-ROQVDSTISA-N 449.632 3.594 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)C1 299887715 ZHKBRKLSHHBTBY-RZUBCFFCSA-N 435.524 3.904 0 1 IHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Cl)cc(Br)c2[nH]1 586930867 UUSLENBVUMRWBO-UHFFFAOYSA-N 430.711 3.514 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(N)=O)c3[nH]2)C[C@@H](C)O1 586969132 TWHWZSDADTZZKW-ZIAGYGMSSA-N 448.552 3.511 0 1 IHAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586974592 VVWDGAJFUOVQNQ-GOSISDBHSA-N 448.552 3.733 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3nnc(S)s3)nc2c1 587024513 BPLGAHFRXDQHHF-UHFFFAOYSA-N 431.362 3.935 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587420319 FQHQGPGDLQNDRA-OPAMFIHVSA-N 448.393 3.879 0 1 IHAF CCCN(CCC)CCc1cccc2c1[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)N2 587440795 QNOUCJZDRNBBON-NIYFSFCBSA-N 434.536 3.955 0 1 IHAF CCOC(=O)C1CCN(C(=O)c2c(C)[nH]c3c2c(Br)cc2n[nH]cc23)CC1 587624165 YXFIFLVQWAXKHI-UHFFFAOYSA-N 433.306 3.530 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587733793 OSGNEZCPHJAZQP-SBKAZYGRSA-N 435.268 3.923 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587769575 ODBFONQUXSPIBX-RHZWSATBSA-N 446.320 3.700 0 1 IHAF COC(=O)c1ccccc1NC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962624882 LJEAEMMHRCGLMU-IZHWHUGBSA-N 426.513 3.611 0 1 IHAF Cc1nc([C@@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 1772576919 ADOKVKMNXUWJLY-IOASZLSFSA-N 443.891 3.973 0 1 IHAF COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCCC4)n3)cc2)cc1 1857611977 LODFQLHDYNETDI-UHFFFAOYSA-N 425.514 3.630 0 1 IHAF Cn1ccnc1[C@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857655312 MUJQNKMMUNXWIV-QZTJIDSGSA-N 428.872 3.899 0 1 IHAF CC[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)OC)[C@H]21 2356414919 VMFMWORUCARLEW-HARCUPKOSA-N 436.589 3.804 0 1 IHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@H]1O 2356583278 PJHXIEPGWWRHRI-ADTNIIBSSA-N 443.613 3.657 0 1 IHAF CC(=O)OC[C@@H]1C(=O)O[C@@H]2O[C@H](OC(C)=O)[C@@H]3CCC([C@]4(C)CCCC(C)(C)C4)=C1[C@@H]23 2356799045 TXOFWCVVQVHFQT-ICSMHKGQSA-N 434.529 3.897 0 1 IHAF CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3[C@H]2c2ccccn2)no1 15936394 FTGRZNWDFLUOKD-JOCHJYFZSA-N 447.520 3.882 0 3 IHAF CC(C)(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)NC2CCCCC2)c1=O 25208831 PJMWHAFNOYLBFS-SJORKVTESA-N 428.577 3.684 0 1 IHAF biogenic CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3 26735461 KIONOFSIPCNPKD-COWZOJLOSA-N 444.505 3.867 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccccc2Cl)CCO1 27704576 SGEPBJGKGOHLHC-HNNXBMFYSA-N 438.355 3.605 0 1 IHAF CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3=O)cc2)CC1 28870338 QTILMTFREVAWJM-UHFFFAOYSA-N 439.531 3.566 0 1 IHAF CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCc2nnn[nH]2)c(C)c1 71332615 TUTUOJPVOVPSEA-UHFFFAOYSA-N 426.420 3.567 0 1 IHAF CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 73199655 ZHIVDQYDASYUSL-SECBINFHSA-N 425.507 3.916 0 1 IHAF CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C/CCC(=O)N1 95571898 ZJNCEHKQJIBTBX-LJGXYGFNSA-N 434.964 3.921 0 1 IHAF CC[C@H](CO)Nc1nc(NCc2ccc(OCCCOC)cc2)c2ncn(C(C)C)c2n1 95604184 OKDXNIJQLZLMTR-GOSISDBHSA-N 442.564 3.617 0 1 IHAF COc1cc(CN2CCC(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)CC2)cc(OC)c1 95771525 MIYQWGMCTYZJOR-QGZVFWFLSA-N 442.556 3.810 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95875154 BCHMWOFCFGOAQM-NJYVYQBISA-N 444.373 3.906 0 1 IHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)[C@@H](CO)N3C)c1 95878587 KXMGPCKJZGWORZ-AMDXRBSFSA-N 429.520 3.771 0 1 IHAF COc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4c(C)cc(=O)oc34)c(N(C)C)oc2c1 102243254 RRUNSDWRDHVWAB-UHFFFAOYSA-N 449.459 3.799 0 1 IHAF COc1cccc(CC[C@@H]2CCC[C@H](CCc3cccc(OC)c3)N2C[C@H](O)CO)c1 103297266 OEDHHXRUTGINKU-VXNXHJTFSA-N 427.585 3.846 0 1 IHAF CCNC[C@@](O)(CCCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@@H](O)[C@H](C)N3C=C[C@@H]2C1)CC(=O)O 103573074 OXZVKVPDBITACL-HCENPMPGSA-N 436.637 3.526 0 1 IHAF biogenic,in-vitro O=C(c1cccc(Cl)n1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 115097330 CMPASGWYFDMGDF-OAQYLSRUSA-N 425.275 3.596 0 1 IHAF CC1(C)CC(n2ncc(NCCN3CCOCC3)c(Br)c2=O)CC(C)(C)C1 118637492 LFSXWIRCSGJIBI-UHFFFAOYSA-N 441.414 3.527 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC[C@H](C)C[C@@H]2O 135631488 GDFVLFBHNREYBP-DKDRXCTFSA-N 448.644 3.735 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 195097172 SRQAGRRGQDGCLX-AXHZCLLHSA-N 447.560 3.806 0 1 IHAF CC(=O)c1ccc([C@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@H]2O4)cc1 253989057 JBHNBBAICUHQSU-GXRSIYKFSA-N 431.941 3.772 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239334 JKJKYNXIAAVWLF-XNVILDLWSA-N 433.480 3.955 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OCC)CC2=O 587473889 CSHAPBZGRMPAQT-CVDCTZTESA-N 433.501 3.621 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587739275 AGTYHKJPCWJINX-KRNUTZAJSA-N 445.329 3.706 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587739894 HWIHDMPLXFLXQV-LRTDBIEQSA-N 435.337 3.853 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773772 JJYFNUXWXBQLBV-QKVFXAPYSA-N 446.320 3.885 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587777464 ICINQVLPILVZMA-PYDTXJQDSA-N 433.321 3.887 0 1 IHAF O=S(=O)(c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1)N1CCOCC1 587951403 ZMKTWUYRGHYTRW-UHFFFAOYSA-N 449.532 3.967 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)COC1(C)C 962711817 NGFOZZMDBYZJQH-ARFHVFGLSA-N 428.451 3.745 0 1 IHAF COc1ccc([C@@H]2NCCc3nc4ccccn4c32)cc1O[C@@H](C(=O)O)c1ccccc1 962987270 KWINWRRKCPIOKA-LADGPHEKSA-N 429.476 3.783 0 1 IHAF COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963832705 ROJIHOYYRIJYOR-XEVPPGCJSA-N 432.520 3.876 0 1 IHAF O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4cccc(C(F)(F)F)c4)nn3)SC[C@@H]2N1 1772628112 HNRMMOXUKLHZIO-BZSNNMDCSA-N 439.507 3.614 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3nc(-c4cccc(-n5cccn5)c4)[nH]c3n2)C1)N1CCCC1 1772641649 COMXHQZYFCXROK-LJQANCHMSA-N 441.539 3.649 0 1 IHAF CCOC(=O)C1=C(CSC(=S)N2CCCCC2)N(C)C(=O)N[C@H]1c1ccccc1 1857766002 IBKSCLULZZEVGN-SFHVURJKSA-N 433.599 3.704 0 1 IHAF COC(=O)CCC=C[C@@H](O)[C@@H](O)CCCCCC=C(Br)Br 2356670211 FFPKKWNJQCYPHB-QWHCGFSZSA-N 428.161 3.799 0 1 IHAF COCc1cc(C[C@@H]2CC[C@H](O)[C@H](CN(Cc3ccccc3)Cc3ccccc3)O2)no1 2356373848 JGXSYUMMSYLKFP-RNXOBYDBSA-N 436.552 3.974 0 1 IHAF COc1cccc2c1cc(C(=O)NCc1ccc(O)cc1)n2Cc1cccc(C(=N)N)c1 3831836 LYWMYQYMANFBNJ-UHFFFAOYSA-N 428.492 3.618 0 1 IHAF C[C@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 4048749 CBIWIMYRJNBRCJ-HDICACEKSA-N 449.555 3.659 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN1CCOCC1 4213459 KJISPDWIPFGRJN-LEWJYISDSA-N 439.959 3.941 0 1 IHAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cccs2)C3)cc1 101283364 HFTQYJMWGLHXEF-IPELMVKDSA-N 434.583 3.963 0 1 IHAF CC(C)CNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 28526192 GDZZEHNKZPMFJP-UHFFFAOYSA-N 444.963 3.926 0 1 IHAF CC(=O)N1CCc2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)cc3n2C)C1 64550036 YCKASIJEPAJGSH-UHFFFAOYSA-N 427.504 3.813 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@@]1(C)CO 2356651805 CNJIHLWSBQPFHP-PXYBFLJGSA-N 430.677 3.683 0 1 IHAF CN1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 39247030 NBLHWCRFGHGCRJ-UHFFFAOYSA-N 427.339 3.677 0 1 IHAF CCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72172209 VZBDBHKWCMDRDL-JOCHJYFZSA-N 434.492 3.865 0 1 IHAF COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2cccs2)cc1OC 45494975 OGAACWFMUVJUEG-UHFFFAOYSA-N 440.565 3.963 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC=C(C3CC3)CC2)cc1F 225215847 OKVTUGYIFITIOD-OAHLLOKOSA-N 448.560 3.899 0 1 IHAF N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 199639513 PILDZWLLMBHVDL-VXNXHJTFSA-N 428.536 3.550 0 1 IHAF c1cncc(CNc2cccn3nc(Nc4ccc(OCCN5CCCC5)cc4)nc23)c1 96169676 SCLQIPLFUSCOSM-UHFFFAOYSA-N 429.528 3.955 0 1 IHAF COc1cc2cc(C(=O)OCC3CCN(Cc4ccccc4)CC3)c(=O)oc2cc1OC 95598057 PUJKZFISJDXMJD-UHFFFAOYSA-N 437.492 3.879 0 1 IHAF O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21)NCCc1ccccc1 618006329 CRPMPDCRBQJVEF-UHFFFAOYSA-N 431.923 3.883 0 1 IHAF CN(C)C(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653768316 GPXJBEQEZQKCMT-UHFFFAOYSA-N 425.872 3.695 0 1 IHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514480 ABTXKTNXTIMBEB-UUOWRZLLSA-N 429.513 3.699 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587736452 VYYCSSWUUBVSFX-MGNBDDOMSA-N 428.298 3.683 0 1 IHAF COc1cc2c3c(c1)O[C@](CN1CCC(N(C)C)CC1)(c1c[nH]c4ccccc14)[C@@H](C2)C3=O 587445294 UKYZUOPYYBUMRD-IDISGSTGSA-N 445.563 3.845 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587740939 ZBDWVMQQVDVGDS-XTZNXHDOSA-N 428.298 3.683 0 1 IHAF CCOc1cc(C(C)=O)c(OCC)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587946428 SVPNRBJACPFVIA-UHFFFAOYSA-N 444.488 3.947 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3c(Br)ccnc3[nH]2)cc1OC 586975244 KOGPYNUMTQUNMQ-LBPRGKRZSA-N 442.111 3.548 0 1 IHAF C[C@@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590133 RGFVKSKROYOJGP-RDPSFJRHSA-N 445.431 3.723 0 1 IHAF C[C@@]1(c2cccc(NS(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609308 UZAPQOBDVIABJS-KNQAVFIVSA-N 425.462 3.641 0 1 IHAF CN1CCN(c2ccc3nc(Cc4csc(NC(=O)c5cccs5)n4)[nH]c3c2)CC1 587018879 BRRJFXWXCDBRNR-UHFFFAOYSA-N 438.582 3.676 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc3nc(O)n(c13)CC[C@@H]2N=O 587778955 PCWCWVNCIIBSPQ-JTTBYWMCSA-N 445.292 3.960 0 1 IHAF COc1ccc(C=O)cc1COc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963522579 FOLVZZUAGYPXEY-DHLKQENFSA-N 447.487 3.789 0 1 IHAF CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCN1C=CN(C)/C1=C\N=O 1772640501 FSMNWAVSUPWFJU-FCDQGJHFSA-N 441.576 3.776 0 1 IHAF CC(C)CNC(=O)[C@@H]1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)C1 1772575189 LDZAKYBBANFMLZ-QGZVFWFLSA-N 448.489 3.947 0 1 IHAF CCCCN(CCCC)CCCN1CC(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2106947 QLGVVZPFPFYHNQ-AREMUKBSSA-N 438.616 3.902 0 1 IHAF biogenic Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3 29127368 CVPRWHZDWBRVGS-UHFFFAOYSA-N 434.569 3.910 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNCCN(C)C 29554694 NGFCHICVVRPPGH-UHFFFAOYSA-N 433.915 3.705 0 1 IHAF C[C@H]([C@@H]1CCC(C)(C)O1)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 34445113 XGNGGFFPHLDOLR-BJODFVCUSA-N 446.628 3.785 0 1 IHAF O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1ccnc1 38337189 YYPXONRCPHTUGC-KRWDZBQOSA-N 441.981 3.947 0 1 IHAF CC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12 40897684 FIKHJLBGJKASJJ-LJQANCHMSA-N 448.497 3.930 0 1 IHAF CC1(C)C=Cc2c(O)c3c(c(C[C@@H](O)C(C)(C)O)c2O1)O[C@H](c1ccc(O)cc1)CC3=O 59776645 PSOLWKCBNWNCAJ-RBUKOAKNSA-N 440.492 3.663 0 1 IHAF biogenic COc1ccc(-c2nc3c(C(=O)Nc4cnc(Cl)cn4)cccc3[nH]2)c(OC)c1OC 71318022 YROSTNFPXNCMAH-UHFFFAOYSA-N 439.859 3.951 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95877053 RPTGGNGSRVNLFR-ISJGIBHGSA-N 434.584 3.625 0 1 IHAF COc1ccccc1CC[C@@H]1CCC[C@H](CCc2ccccc2OC)N1C[C@@H](O)CO 103297258 UVZZHSMUFUFPNI-TZRRMPRUSA-N 427.585 3.846 0 1 IHAF CN1CCC[C@@](Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)CC3CC3)c2)C1 114239803 DOQKGALNCBHDBJ-VWLOTQADSA-N 442.625 3.601 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299885314 VGONQLXIVPPBRC-KTIWRFAQSA-N 443.547 3.564 0 1 IHAF COc1ccc2c(c1)CCN1O[C@@]3(C[C@@H]21)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14O2 473151900 SGBHVNVWOYKWPV-MMECXODBSA-N 441.524 3.509 0 1 IHAF CCS(=O)(=O)c1ccccc1-c1nc2c(Br)cnc(Br)c2[nH]1 586921927 IDGVAEZJSRVUDF-UHFFFAOYSA-N 445.136 3.944 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)cc1 586929915 INKBZIMYFSYXMB-UHFFFAOYSA-N 434.237 3.800 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(Cl)ncnc2[nH]1 587108107 PKNQPKZBEWLMDE-SNVBAGLBSA-N 431.827 3.551 0 1 IHAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)n2)cc1 587111364 FEYGUVKOGKYEET-UHFFFAOYSA-N 448.718 3.697 0 1 IHAF O=C(O)CCN1N=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585097 BAQIXDVOTHXPIQ-ZJSXRUAMSA-N 430.416 3.530 0 1 IHAF CC(=O)Nc1ccc(O)c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CC(=O)O)c1 587623694 ZQENAHOQVVDTRX-UHFFFAOYSA-N 443.257 3.765 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)NCC(F)(F)F)c(=O)c3ccccc23)c(O)c1 587664890 GGBFOJWVJKHPEQ-UHFFFAOYSA-N 434.418 3.735 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587760183 JHZYMTNKHCVUKM-ZSEKCTLFSA-N 431.305 3.515 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760472 KIOHSNCUWXXXFW-LAJNKCICSA-N 429.289 3.815 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587772665 FUGUTGCBXGNKIH-FKIZINRSSA-N 435.293 3.549 0 1 IHAF COC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798500 YJEWMSBQAYLWPX-YBTHPKLGSA-N 438.293 3.772 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800637 BYKJGFWXPBZUSM-PRWKNARSSA-N 432.293 3.805 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1nc(N)nc(-c2ccccn2)n1 587859738 HQMDRWNTLVGNNG-UHFFFAOYSA-N 428.283 4.074 0 1 IHAF O=C(Nc1ccc(F)cc1F)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12 618004805 LFCHLCFPVKGNMC-UHFFFAOYSA-N 446.461 3.882 0 1 IHAF O=C(C[C@H](c1nc2ccccc2s1)[C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)NCc1ccccc1 618015204 YYKMAQVIJKYVEZ-XQQXVUDOSA-N 448.592 3.691 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)C(=O)NC1CC2(CCCCC2)NC2(CCCCC2)C1 653779481 VUURACQHXSUFOA-UHFFFAOYSA-N 427.545 3.628 0 1 IHAF CCCCN1C(=O)[C@@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962697211 FUJBIWZIWJKTAP-DYESRHJHSA-N 436.405 3.834 0 1 IHAF c1ccc(Cn2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 1857537426 VWCHYVQDBAARJM-UHFFFAOYSA-N 449.518 3.799 0 1 IHAF O=C(CC[C@@H]1CCCN(C(=O)CCCc2ccccc2)C1)N1CCN(c2ccccn2)CC1 19113897 WLHJZWAXDRQPAV-DEOSSOPVSA-N 448.611 3.772 0 3 IHAF CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)C1 753924 JRFTYTBTXIMELS-QGZVFWFLSA-N 444.601 3.960 0 1 IHAF O=C(c1ccco1)N(Cc1cccnc1)C(=S)N(Cc1cccnc1)C(=O)c1ccco1 12947532 GMOGAOHWCSSMDD-UHFFFAOYSA-N 446.488 3.933 0 1 IHAF CC(=O)SC[C@H](Cc1ccccc1)C(=O)N[C@H](CSCc1ccc(C)cc1)C(=O)O 26500236 DDDMGEMGXWFSDP-LEWJYISDSA-N 445.606 3.936 0 1 IHAF CN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N)ncc2C1 26654987 MXDNCXSBIMPXLA-HSZRJFAPSA-N 429.568 3.725 0 1 IHAF COc1ccc([C@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27734924 KIJGKBAEJLZRTN-VQTJNVASSA-N 432.517 3.508 0 1 IHAF CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C[C@H]1C 66138415 DKEHSDCAAWFLHB-MRXNPFEDSA-N 447.988 3.539 0 1 IHAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCCCCN(C)C)cs1 82071837 XHSBINQFCXTJIU-IBGZPJMESA-N 449.642 3.622 0 1 IHAF CC(C)C[C@H](C(N)=O)N(Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(Cl)cc1 95557148 YUXAYDYPQVQENO-GOSISDBHSA-N 430.904 3.709 0 1 IHAF Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cnnn1CCNc1ccnc2cc(Cl)ccc12 95591794 LRBYGQPFNDKOIZ-UHFFFAOYSA-N 446.898 3.630 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894267 RWILQGXLYIWSOD-CUYJMHBOSA-N 445.494 3.776 0 1 IHAF Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2 166163929 DZCUXUAIZDSJEB-UHFFFAOYSA-N 441.535 3.900 0 1 IHAF Cc1ccc2ccc(CC(=O)Nc3cncc(C(=O)c4cn(C)c5ncncc45)c3)cc2n1 169707729 IASGKGSMMPXORN-UHFFFAOYSA-N 436.475 3.632 0 1 IHAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C#N)(Cc2ccc(Cl)cc2Cl)CC1 207282634 CQPUJVNWYRAUIJ-UHFFFAOYSA-N 427.357 3.871 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1cccc(C(F)(F)F)n1)C2 226042812 NWQBYDPAINSJCL-LXZKKBNFSA-N 428.418 3.539 0 1 IHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1c(C)nn(C)c1C 261173576 UILVZAQZJNZVBX-KRWDZBQOSA-N 442.903 3.707 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(CCNC(=O)/C=C/c2cnc3ccccn23)cc1 473109217 RAJDPDRTHFGZDV-OUKQBFOZSA-N 425.492 3.541 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cncc(Br)c3[nH]2)cc1OC 586975283 LQLNNAPKALNXED-ZDUSSCGKSA-N 442.111 3.548 0 1 IHAF O=C(NCCO)c1cccc(-c2cn3c(-c4cccc(OC(F)(F)F)c4)cnc3cn2)c1 653753038 MTNVJDPTHZVWOP-UHFFFAOYSA-N 442.397 3.684 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@](C(C)=O)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621182 CBHRLIXWJIUZJQ-SQJMNOBHSA-N 437.492 3.968 0 1 IHAF C[C@H](N)C[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926837 MYBRLQOOBLWLHO-LMDNVDAOSA-N 436.483 3.903 0 1 IHAF Cc1nn(C)c(C)c1[C@@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974985 MAXVSCXLIBJMOG-HTAPYJJXSA-N 431.870 3.859 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Cl)cc2C(=O)O)c2scnc2C[C@@H]1C(=O)O 963154341 WYNNQXAPDGDGSU-KGLIPLIRSA-N 438.889 3.831 0 1 IHAF C[C@H](NC(=O)c1c(C(F)(F)F)nnn1Cc1ccc(F)cc1)c1ccc(C(=O)O)cc1 1857590841 RCTQBTSCPPFYCO-NSHDSACASA-N 436.365 3.674 0 1 IHAF Cn1cc(-c2ccc3c(=N)c4c([nH]c3c2)CC[C@H](C(=O)NCCCc2ccccc2)C4)cn1 1857645352 RKEGPIWIIXWMRR-FQEVSTJZSA-N 439.563 3.902 0 1 IHAF C[C@@H](CO)CN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Br)cc2)[nH]1 1857755305 ITDDWAGLELJREK-CYBMUJFWSA-N 445.365 3.910 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@H]2CC=C(C)CC2)[C@@H]1OC(C)=O 2356332177 ASUPYJUWXMBZOQ-KRSKUPFOSA-N 426.550 3.523 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356512425 SRTGQBIWSBCVSM-QWQAIUHYSA-N 448.644 3.735 0 1 IHAF CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(-c3ccccc3)cc2)CC1 61936102 LYVMLRDLEUMCHE-SANMLTNESA-N 447.623 3.981 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4205271 VFTNGQJIZJUCOT-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296461 SYCSNQNWVVSFFU-CTNGQTDRSA-N 432.904 3.602 0 1 IHAF Nc1nc2c(cnn2Cc2ccc(OCc3ccccc3)cc2)c2nc(-c3ccco3)nn12 13554849 ALPXBFYOHXHXPE-UHFFFAOYSA-N 437.463 3.944 0 1 IHAF C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccccc1)c1cccc(C(F)(F)F)c1 13781981 BEQWHMKGQHGLOD-VOBQZIQPSA-N 448.445 3.794 0 1 IHAF CCCc1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2 13826230 IKZMBXISBNQTRV-UHFFFAOYSA-N 427.522 3.728 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@H]1CN(Cc2ccccc2)CCO1 29209386 INLLPUJBUVGMGG-SFHVURJKSA-N 431.964 3.732 0 1 IHAF COc1ccc(COC[C@H](Cn2ccnc2)OCc2ccc(C(=S)N(C)C)cc2)cc1 29341668 QDWYRJMUUDLMMF-QHCPKHFHSA-N 439.581 3.931 0 1 IHAF COc1ccc2[nH]c([S@@](=O)Cc3cc(N4CCCC4)c(Br)cn3)nc2c1 29570838 HKHVGSFRFKTMRS-AREMUKBSSA-N 435.347 3.637 0 1 IHAF O=C(C[C@@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(C(F)(F)F)cc1 35275402 GMACZBIWIXUAPQ-SFHVURJKSA-N 444.461 3.747 0 1 IHAF CN(C)c1ccc(C(=O)OC[C@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1 40891704 IWQRFDYXFKEJNP-CJBPROBKSA-N 449.425 3.690 0 1 IHAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)C4CCCC4)cc23)c1 45323803 BEAHXEHXXCXFAT-UHFFFAOYSA-N 425.510 3.802 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82199205 MZROQCOTIXPQTN-NHCUHLMSSA-N 448.604 3.729 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95866275 YAIRICJOSHUVPF-MZKUHISZSA-N 434.486 3.803 0 1 IHAF Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(CCO)Cc3ccccc3)[C@@H](O)[C@H]2C)cc1 96941842 UYTHVQOIQGWHAL-VANUSSGQSA-N 430.548 3.940 0 1 IHAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2 101102697 BOJWTWDRXNJANH-IYYAYNBDSA-N 425.978 3.606 0 1 IHAF O=C(O)c1ccc2nc(N3CCN(c4ccccn4)CC3)c(-c3ccc(F)cc3)nc2c1 116232139 KPDGUUJODHKQHI-UHFFFAOYSA-N 429.455 3.856 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 139581827 FYRLHXNMINIDCB-UAANVFKFSA-N 448.644 3.735 0 1 IHAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(Oc4ccccc4)nc3n2)C[C@@H](C)O1 143983580 CLDGWMJQJLFDNK-OKZBNKHCSA-N 435.528 3.656 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ncccn2)c2n1CCOC2)c1ccccc1 146059927 NPJPEYHZFUFSEB-WOJBJXKFSA-N 447.539 3.571 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146763086 AKWTUXWXJYRCCZ-UHFFFAOYSA-N 445.447 3.976 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC(F)F 169373419 FKZOXEDUAJXTNL-KNCOVGOOSA-N 435.252 3.666 0 1 IHAF C[C@@H]1CCN(c2ccc3[nH]c(-c4cccc(OC(F)F)c4)nc3n2)C[C@@H]1C(=O)N(C)C 221228500 PAPDNSDVTTUGHV-CJNGLKHVSA-N 429.471 3.777 0 1 IHAF COc1nc(C)c([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1I 587387309 QNVVGOVIDMAQBO-GOSISDBHSA-N 438.265 3.774 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Br)ccc12 587545468 MNNJHUHPZPSZJB-UTKZUKDTSA-N 438.233 3.964 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cccnc3)c(=O)c3ccccc23)c(O)c1 587666302 CVYXWDIJAHVECD-UHFFFAOYSA-N 428.492 3.893 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3c(C)n[nH]c3C)c(=O)c3ccccc23)c(O)c1 587666427 BBUKDILWOOBZJC-UHFFFAOYSA-N 445.523 3.838 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587706186 OUNSTSADBIULTM-FVMDXXJSSA-N 434.231 3.887 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587732444 NDSFXURJQJCFAH-YBTHPKLGSA-N 448.267 3.931 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](c3ccco3)Cc3nc(N)ncc32)N1 587742536 ANWUNDNZAXZOBU-FTFVXWMISA-N 443.320 4.061 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccn2)([C@@H](O)c2ccccn2)N1 587768423 CWBQEIFZVTVETF-HBUDHLSFSA-N 428.305 3.890 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587790967 DOCFECOCIUMADW-ODXCJYRJSA-N 440.320 3.793 0 1 IHAF CCOC(=O)C1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587841304 MQOMJXXITQYVCU-WSVYEEACSA-N 448.288 3.911 0 1 IHAF COc1cccc2cc3c(nc12)[C@@H](c1cc2ccccc2nc1N1CCOCC1)NCC3 963040304 VYMLAQSOLMXOBR-RUZDIDTESA-N 426.520 3.863 0 1 IHAF CCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc21 1772646309 XBSXOCAYSGWSSD-UHFFFAOYSA-N 425.554 3.506 0 1 IHAF COc1cc(NC(=O)Nc2ccc3nc(Cc4ccccc4)nn3c2)cc(OC)c1OC 1857614069 LIWIUNDUIHFTNO-UHFFFAOYSA-N 433.468 3.990 0 1 IHAF Nc1nc(N2CCCCC2)sc1C(=O)c1cc2cc(Br)ccc2oc1=O 1857636381 JTBQPEJANVTMKR-UHFFFAOYSA-N 434.315 3.816 0 1 IHAF CC(C)CCC[C@H](C)NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356459251 DVUZCEVUSFTGRH-RJYGXOMWSA-N 438.572 3.923 0 1 IHAF C[C@@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)OC1=O 2356516140 NABBJVJIYSVUML-MXGGWASYSA-N 448.644 3.926 0 1 IHAF O=C(NCc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1 13118614 FRUSNVDKBLAUPO-YADARESESA-N 449.503 3.612 0 3 IHAF COc1ccc([C@H]2[C@@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC 37868515 HHGIZIQTSMFYJE-GOTSBHOMSA-N 431.492 3.956 0 3 IHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760342 ATJMZKLFMUMBLW-ICSRJNTNSA-N 429.561 3.735 0 1 IHAF CO[P@@](=O)(Oc1ccccc1-c1ccccc1O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1 13795531 WCYRNDXJLBQZGW-GRPUESGBSA-N 430.441 3.978 0 1 IHAF O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccccc2Cl)C1 18269940 IJIHYAYVEBCUAM-GASCZTMLSA-N 431.275 3.576 0 1 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@@H](c2ccc(Br)cc2)C[C@H]3[C@H]1C5 26835453 FTMOJONNELWCBK-SJBGRVAXSA-N 442.353 3.578 0 1 IHAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNCc3ccco3)n(C)n2)cc1OC 39560699 MJNGSTYIHVZWET-DSKINZAPSA-N 436.556 3.665 0 1 IHAF biogenic CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl 43178510 FVEIPMUKOTZXBA-UHFFFAOYSA-N 440.916 3.769 0 1 IHAF CCOC(=O)CCCc1cc(NC2CCN(C)CC2)nc(Nc2ccc(OC)cc2)n1 45229282 TUYZSUXQXLAPPQ-UHFFFAOYSA-N 427.549 3.621 0 1 IHAF CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 66101112 IQVPMSHPSMKSIK-GOSISDBHSA-N 442.580 3.733 0 1 IHAF Cc1cn2c(-c3ccncc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72125758 DTWNYJJORDJZEC-UHFFFAOYSA-N 447.930 3.542 0 1 IHAF N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72317585 HDVDLEPVLVTECB-VXNXHJTFSA-N 429.520 3.977 0 1 IHAF CC(C)C[C@H]1C(=O)N[C@@H](C2CCSCC2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103265404 MFKSECULJVXWBV-UXHICEINSA-N 445.560 3.979 0 1 IHAF Nc1nnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)s1 139671080 OTKLUCRKMMCDGK-UHFFFAOYSA-N 433.419 3.786 0 1 IHAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N)CC2)C1CC1 142230670 VOKYQMGCQIHDFU-LOSJGSFVSA-N 442.625 3.869 0 1 IHAF CC[C@@H](CO)Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 168667606 GLHAYKFNIDJXMB-BUBHHJDNSA-N 431.381 3.881 0 1 IHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccc2c1OCO2 169694945 YWSWDBZWSQIFNV-UXHICEINSA-N 446.459 3.959 0 1 IHAF CC(C)(C)c1ccc(-n2cccc([C@@H](O)C(=O)Nc3ccc4c(N)noc4c3)c2=O)cc1 205424786 JUQNBYNLXVRFQQ-HXUWFJFHSA-N 432.480 3.531 0 1 IHAF CC1(C)O[C@](O)(CC2=CCC[C@]34C[C@]23C(=O)O[C@H]4c2ccoc2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238761759 YXCMFQMOCBEXNT-GQGSPKMDSA-N 440.492 3.740 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 238762440 CXYFDWDJPQPFOZ-HIOFZZNASA-N 442.464 3.604 0 1 IHAF COc1ccc(S(=O)(=O)N(C)c2ccc3[nH]c(-c4n[nH]c5ccccc45)cc3n2)cc1 299871574 YRNSHYQQMQPRJN-UHFFFAOYSA-N 433.493 3.940 0 1 IHAF O=C(O)c1cc(Br)cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586920781 QZFHWLDVSURODX-UHFFFAOYSA-N 449.326 3.529 0 1 IHAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438649 QMKOOTLFALBKEK-IPVFLDMMSA-N 435.520 3.657 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587589831 AQVPAAUVCKJPFW-XUZZJYLKSA-N 436.416 3.739 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735995 YJLIFHFUWJOFIK-YBTHPKLGSA-N 438.268 3.903 0 1 IHAF CN1CCN(c2ccc(-n3cc(-c4ccncc4OC[C@H]4CC[C@H](N)CC4)cn3)cc2)CC1 653886973 BTBNWDPTVMTGIC-AQYVVDRMSA-N 446.599 3.582 0 1 IHAF COc1ccc2c(c1)c([C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)c(C(=O)O)n2C 962767574 PSVPQYDXXHXVCJ-CRAIPNDOSA-N 432.398 3.620 0 1 IHAF Cc1cc(C(=O)NCc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1 1857612388 YQRFKWBZYZPURV-UHFFFAOYSA-N 438.553 3.920 0 1 IHAF CC(=O)c1ccc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)s1 13596375 NSXPRKKOEZIHIF-GOSISDBHSA-N 427.570 3.679 0 3 IHAF COc1cccc(CN(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@H](C)O)c1OC 199737224 JYVFVJUZLUXQQG-OXMFBNLJSA-N 449.595 3.986 0 3 IHAF CCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@@H](C)C(=O)NC1CCCCC1 5672566 FTNBSSQCQJRVBH-KRWDZBQOSA-N 425.529 3.524 0 1 IHAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccc(I)cc2)CC1 13604385 FDIYSOBTQZCZBV-NHCUHLMSSA-N 433.333 3.999 0 1 IHAF Cc1cc2c(cc1C)-n1c(n[nH]c1=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2 13743154 PLSBUHDTOVSZDA-UHFFFAOYSA-N 435.491 3.897 0 1 IHAF CN(C(=O)[C@@H](N)CCc1ccccc1)[C@@H](CCCN)CSc1nc2ccccc2s1 26665157 RRYBSPLWNMYZKQ-OALUTQOASA-N 442.654 3.914 0 1 IHAF C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F 29545279 VBGWVQXIZQXHRH-LRTDBIEQSA-N 430.842 3.674 0 1 IHAF NC(=O)c1ccc(F)c2c1C[C@@H](N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 34801045 TWAQVUKMYNLEQM-QGZVFWFLSA-N 425.479 3.803 0 1 IHAF O=C(NCc1ccc(F)c(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2 40423701 IBKBJRQAVBTTTC-UHFFFAOYSA-N 447.510 3.557 0 1 IHAF O=C1c2cc3c(cc2OCN1CCc1cccc(C(F)(F)F)c1)C(=O)N1CCC[C@H]1O3 72171754 ACRIUGBZPIANMR-LJQANCHMSA-N 432.398 3.695 0 1 IHAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2C2CCCC2)cc1 82191303 TWGNIBOTGPRGNY-AWEZNQCLSA-N 433.512 3.701 0 1 IHAF COc1ccn2cc(-c3cccc(-c4cncc(OC[C@H]5CCCO5)c4)c3)nc2c1C(N)=O 96916065 PXOBQIMVIKUJED-LJQANCHMSA-N 444.491 3.729 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4C(=O)NC3CCCCC3)cc2)cc1 100093141 PDJVFQOYBBGIDU-QEIWAGNOSA-N 446.595 3.837 0 1 IHAF O=[N+]([O-])c1cn2c(n1)O[C@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)CC2 115605769 HCEUKUYCMKEOMQ-HNNXBMFYSA-N 436.346 3.982 0 1 IHAF CCSc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3 142610464 WUYAHJJXCBDIKJ-NCIKYPDZSA-N 441.597 3.515 0 1 IHAF CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@H]2C/C(C)=C/CC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O 166476167 QZBVUJFNAUZPBE-CYRKCCHKSA-N 434.529 3.796 0 1 IHAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N[C@H](CO)c3ccccc3)cc1)C2 167553837 WOMYGGLFBBRDHG-HSZRJFAPSA-N 426.476 3.569 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639039 UXRPJOLTEOYLAV-WAPXBTIDSA-N 443.543 3.823 0 1 IHAF CN1C[C@H](Cc2ccccc2)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 261079575 BMPLKXVLBXLHHK-DENIHFKCSA-N 425.536 3.918 0 1 IHAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586893362 VRMHTBQMOYFDQQ-LJQANCHMSA-N 429.885 3.804 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586953252 KRDYWGPMZXVRNO-UHFFFAOYSA-N 440.485 3.812 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc2c1 587033924 CPJIVHJDWXIIAH-UHFFFAOYSA-N 434.315 3.592 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1 587198890 UZJOSYCKOIGNKD-UHFFFAOYSA-N 434.521 3.882 0 1 IHAF C[C@@]1(Cn2c(=O)oc(=O)c3ccccc32)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342002 YDBFIMXRDSPLNK-BWKNWUBXSA-N 447.418 3.617 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cnc(N4CCN(Cc5ccccc5)CC4)s1)[C@@H](C2)C3=O 587453092 PDOJOLBRTYMKNI-YADARESESA-N 447.560 3.963 0 1 IHAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606670 IQAMCPGNVZQSLS-KNQAVFIVSA-N 425.462 3.641 0 1 IHAF Cc1c(Br)c(C(F)F)nn1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587651149 DPYDXNVSIGTJHD-UHFFFAOYSA-N 431.624 3.595 0 1 IHAF CN(CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)C(=O)OC(C)(C)C 587656482 LHWYQNBLNNZNIY-UHFFFAOYSA-N 429.423 3.849 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587733786 OSGNEZCPHJAZQP-CFMSYZGJSA-N 435.268 3.923 0 1 IHAF C=C1C=C(C)N2N=C(C(=O)n3nc(-c4cc(Cl)ccc4Cl)cc3OCC)NC2=N1 587858849 CDVGZVCJMGKTQN-UHFFFAOYSA-N 431.283 3.902 0 1 IHAF COc1ccc([C@@H]2CSc3nnc(-c4cc(-c5ccccc5)[nH]n4)n3N2C(C)=O)cc1 653822670 OPFCDJGPHLBHPQ-FQEVSTJZSA-N 432.509 3.675 0 1 IHAF Cn1ccc2cc(CC(=O)Nc3ccc(-n4c5c(c6nc[nH]c(=N)c64)CCC5)cc3)ccc21 1857546849 XLGIACOJUXWECZ-UHFFFAOYSA-N 436.519 3.995 0 1 IHAF CC(=O)N(C)CC(=O)N1CCC[C@H]1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1 1857656883 YARWCNDHMIZMNX-ZDUSSCGKSA-N 440.978 3.561 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C[C@]4(OCC3=CC[C@H]2C1(C)C)OC(=O)C=C4C 2356769733 MCAUFLAGJNTBCV-GXXJSKNHSA-N 430.541 3.844 0 1 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 26720908 YDAFNZGJRSJYNL-ONYDRHSJSA-N 448.412 3.546 0 1 IHAF COc1ccc2nccc(-n3ncc4c3CC[C@H](NCc3ccc5c(c3)OCCO5)C4)c2c1 28703196 MVWGUNGHFFTYIP-IBGZPJMESA-N 442.519 3.847 0 1 IHAF c1cnc2c(c1)CC[C@@H]1CCCN(Cc3cn4c(N5CCN6CCC[C@H]6C5)cccc4n3)[C@H]21 36477683 JQRMXKBXTJQYNI-MYIHVTGJSA-N 442.611 3.913 0 1 IHAF CN(C)CCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49792375 DOVACETXYXXOTL-GOSISDBHSA-N 447.564 3.697 0 1 IHAF CC(=O)N[C@@H](C)c1cccc(-c2nc3c(nc(NC(=O)N(C)C)c4ncn(C)c43)s2)c1 66251307 VEXNVTMKCXBZLG-NSHDSACASA-N 437.529 3.536 0 1 IHAF CCOC(=O)c1cn(Cc2cn(-c3ccc(F)cc3)nn2)c2cc(Cl)c(F)cc2c1=O 73294745 CUVFVQBNPIWWBJ-UHFFFAOYSA-N 444.825 3.739 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CO)CSCc3ccccc3)cs2)c1 82084496 PZUIRAWTDUWKQK-QGZVFWFLSA-N 444.578 3.851 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95795371 MTLIKKOEYLZGAR-WEWMWRJBSA-N 430.523 3.972 0 1 IHAF CCCCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 96273279 CAGIDUWBNIPEGV-UHFFFAOYSA-N 435.557 3.705 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 101075711 KRJVPVGVFUQQGQ-HFMPRLQTSA-N 436.485 3.957 0 1 IHAF C[C@@H](C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)N1CCCC1 166330158 XGXHIWVYDNGKLF-IBGZPJMESA-N 445.567 3.729 0 1 IHAF CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 169694343 KAAFPSZABFPQAX-FAXRNKGOSA-N 428.356 3.589 0 1 IHAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)nn3)nc21 169706784 VCEVKRSWGMXHPO-HNNXBMFYSA-N 431.548 3.672 0 1 IHAF C[C@H](c1cccc(NC(=O)c2ccncn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 210587405 IZWVZBJWLJBOGH-GOSISDBHSA-N 435.572 3.951 0 1 IHAF COCCNc1nc(Oc2ccccc2)nc2c(-c3ccc(C(=O)NC4CC4)cc3)cnn12 221945780 WAVXESKOKZLPJL-UHFFFAOYSA-N 444.495 3.534 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(O)CO2 255219782 ILVZNZHXRYGRGV-MGHVWGSUSA-N 448.644 3.880 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1OC 586975573 NKMAZNUURRZFIR-CYBMUJFWSA-N 431.212 3.805 0 1 IHAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(O)nc(N)nc2[nH]1 587073661 MVXWRZQIBIYAJM-NRFANRHFSA-N 444.923 3.763 0 1 IHAF CS(=O)(=O)c1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCOCC1 587529432 AAYJRTFTKGPSLY-QFIPXVFZSA-N 441.549 3.512 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccccc3C(N)=O)c(=O)c3ccccc23)c(O)c1 587665983 VTVZPDOAHQIYKZ-UHFFFAOYSA-N 428.492 3.703 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759768 VMDFDSCXYRVPBU-LAJNKCICSA-N 446.320 3.816 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(COc2ccccc2OCC(=O)O)N1 587796534 UBBOVZIQOWOYAX-YUNKPMOVSA-N 438.293 3.880 0 1 IHAF CCC[C@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)OCO3)C(=O)OC)cc1 1772643926 OWCIDIUBMWLQSM-QMHKHESXSA-N 427.497 3.803 0 1 IHAF COc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H]3C(=O)O)c3ccccc23)cc1 1857558221 IGBCLYVNLPKDFX-OAQYLSRUSA-N 426.494 3.703 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@]2(C)[C@@H]([C@H]1O)[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 2356646749 OAPCBTAQFWATDG-JHGUHMDOSA-N 446.628 3.656 0 1 IHAF CC(=O)Nc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356852502 QQDGRSIHDGEMIF-PUHATCMVSA-N 445.567 3.971 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 3840418 RQPNDWNETJUSEF-KKSFZXQISA-N 437.515 3.970 0 1 IHAF biogenic CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccc(OC)cc3)c2n1 4238647 MKJFKJDTRIGKQS-UHFFFAOYSA-N 426.480 3.775 0 1 IHAF CCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26182584 GXNFHEXBASILBA-OALUTQOASA-N 425.462 3.846 0 1 IHAF C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 26982122 HPHCNCWHKYFUKD-HRAATJIYSA-N 442.556 3.541 0 1 IHAF COc1cccc2[nH]cc([C@@H]3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c12 29061259 TTZOLICNMMLGGH-HNNXBMFYSA-N 438.431 3.694 0 1 IHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@@H]3CCCO3)c2)CC1 58519381 DGXDCVZUXDMTLV-VXNXHJTFSA-N 444.522 3.503 0 1 IHAF CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(N)=O)c1 71296396 JLIDRJHOEBMXLP-UHFFFAOYSA-N 438.431 3.540 0 1 IHAF N[C@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72172250 HDVDLEPVLVTECB-HJOGWXRNSA-N 429.520 3.977 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82070481 CJFALIADPOXSGI-CQSZACIVSA-N 447.413 3.983 0 1 IHAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143850 IDOUXMZKUXPURY-UHFFFAOYSA-N 440.544 3.546 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(CC3CC3)C23CN(C(=O)c2ccc4c(c2)OCO4)C3)cc1 95796397 MKLNWWORQJMXBN-JRWHOYAASA-N 446.547 3.513 0 1 IHAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1C[C@@H]2CC[C@@H](C1)C2c1ccccc1 101520572 IYSMJBGHLSXASL-FIXSFTCYSA-N 431.580 3.548 0 1 IHAF O=C1c2cccc3cc(S(=O)(=O)O)cc(c23)C(=O)N1Cc1ccc(Br)cc1 103254250 ALGKXKMOFDXZDE-UHFFFAOYSA-N 446.278 3.645 0 1 IHAF CN1CCCc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc3n2C)C1 115014888 HBEIHEKKJKFVGS-UHFFFAOYSA-N 434.559 3.587 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(=O)N(C)C)no2)cc1C#N 117374688 NNJAIZIFOCFWSB-OAQYLSRUSA-N 445.523 3.728 0 1 IHAF Cc1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)sc1C(=O)N1CCOCC1 141369192 OIPZVNOEURHNRX-QGZVFWFLSA-N 429.586 3.844 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3O)CC2)ncc1Cl 146880580 NTTNRQXSHZICRR-UXHICEINSA-N 428.964 3.742 0 1 IHAF O=C(CNC1CCCCC1)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12 147670577 NXYSJRCQAKIVBJ-UHFFFAOYSA-N 429.528 3.731 0 1 IHAF CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1 207740209 QPPBSEDUBCIIHY-KRWDZBQOSA-N 431.487 3.633 0 1 IHAF Cc1cccc(C(=O)N2C[C@H]3C[C@H](Nc4ccc(C(F)(F)F)cn4)[C@H]2C3)c1-n1nccn1 261171767 TWMWEJVSFZPUFN-JCGIZDLHSA-N 442.445 3.705 0 1 IHAF O=C(NCc1ccccc1-c1ccncc1)c1nccnc1C(=O)Nc1ccc(F)cc1 299824271 KVTMQTLUQXZTTG-UHFFFAOYSA-N 427.439 3.860 0 1 IHAF COC(=O)Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)cc1 504359480 HTFIDJSGQLUDQV-QDNNMPSSSA-N 439.625 3.994 0 1 IHAF biogenic CC1=C(c2ccc3[nH]c(-c4n[nH]c5cc(OC(F)(F)F)ccc45)nc3c2)NNC(=O)C1 587127430 URNDCWYJXDHOPE-UHFFFAOYSA-N 428.374 3.760 0 1 IHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(F)cc1 587170978 VXFZDYMECQJCOJ-NRFANRHFSA-N 439.468 3.541 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C(=O)c1cccc(C)n1)(c1ccc3ncnn3c1)CC2=O 587482641 JWBSNRLKNWVMPC-RUZDIDTESA-N 442.475 3.834 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC 587765667 DDJOYHOHIQIBBB-VFZGTOFNSA-N 441.297 3.641 0 1 IHAF CN(C)C1(C(=O)Nc2cccc(F)c2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653850701 SYBULHVKMWRDDE-UHFFFAOYSA-N 436.535 3.515 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)C(=O)Nc1c(Cl)ccc(Cl)c12 962626896 DLMHXGLSIGSHEW-SJCJKPOMSA-N 447.196 3.687 0 1 IHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2cnccn2)(c2ccccc2)N1 962701726 KLOLSXJJFVUHIS-CTNGQTDRSA-N 431.389 3.720 0 1 IHAF COc1ccc(C(=O)Oc2ccc([C@@H]3NCCc4ccc(O)cc43)cc2OC)cc1OC 963352949 NSIPHXZGNZZXRZ-DEOSSOPVSA-N 435.476 3.872 0 1 IHAF CNc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772612617 KPCIJCBAYWSXKX-UHFFFAOYSA-N 446.898 3.981 0 1 IHAF C[C@@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@]1Cc1ccccc1 1857546880 SXCHLPYUCIEXAY-CHSFFNHGSA-N 428.532 3.730 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccncc4)nn3)cc2)c1C(F)(F)F 1857635887 UGSNQACRAWONJN-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF CNC(=O)c1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccn1 1857639179 UWPUFUJRTFJLEP-UHFFFAOYSA-N 426.492 3.760 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)[C@H]3CCOC3)c(C3CC3)cc12 1857654211 PICFFDQDIOBDMS-HNNXBMFYSA-N 437.471 3.524 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)O[C@H]1O 2356600163 CAZJARHTQMIAOX-CLBOXYFTSA-N 446.540 3.921 0 1 IHAF COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238212 YUUJFZVJTACOIK-LJQANCHMSA-N 429.480 3.785 0 1 IHAF Cn1c(O)c(C2=NN=C(O)/C2=N\Nc2cc(Cl)ccc2Cl)c(=O)c2ccccc21 13409432 DFPHTUYCHZKKAV-UHFFFAOYSA-N 430.251 3.693 0 1 IHAF biogenic O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccn3)CO[C@H]12 20504719 RXPRIKNOCUYZJN-OLKYXYMISA-N 447.491 3.747 0 1 IHAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN([C@H]2SNc3ccccc32)CC1 27193545 ONENSZCCSWSBCA-QHCPKHFHSA-N 442.629 3.866 0 1 IHAF COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1C[C@H]1SC(=O)NC1=O 27629460 HFTLJJGLBXMZDO-MRXNPFEDSA-N 438.427 3.538 0 1 IHAF CC[C@@H](C)C1=N[C@](C(=O)N/C=C\c2c[nH]c3ccc(Br)cc23)(C(C)C)NC1=O 38908289 JAJNSMHHDOZHAF-RCSWCDTISA-N 445.361 3.987 0 1 IHAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)Nc1ccc2c(c1)OCO2 40430083 YXOYZWXQUSPZBK-UHFFFAOYSA-N 444.535 3.809 0 1 IHAF O=c1[nH]c2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1 40476814 ZJDYCRJHNJURLB-UHFFFAOYSA-N 432.611 3.810 0 1 IHAF CC(C)C(=O)O[C@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 42876912 KYBCKZPKDGOQLN-PHSVILLSSA-N 438.605 3.524 0 1 IHAF CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cnc(C)cn3)cc2)nc1 45202215 ICNCIQYMDRTMOO-UHFFFAOYSA-N 433.556 3.635 0 1 IHAF O=C(c1ccccc1F)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196087 MQLZEQZKDYEJIA-UHFFFAOYSA-N 448.420 3.892 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95866355 YAIRICJOSHUVPF-DGWZTRNLSA-N 434.486 3.803 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 101009175 ZPTFWAOJOHQVHT-YOSAUDMPSA-N 447.560 3.806 0 1 IHAF CCC[C@H](Nc1cncc(-c2ccc(CNC(=O)[C@@H]3CCC(=O)N3)cc2)n1)c1ccccc1 141175099 JTYUGBIHZUNMGW-VXKWHMMOSA-N 443.551 3.992 0 1 IHAF Cc1ccc(C2(O)CCOCC2)cc1-c1nnc2c(C)nc3ccc(C(F)(F)F)nc3n12 145782824 YFDZEEIYBLZELA-UHFFFAOYSA-N 443.429 3.973 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCOC1 169697222 ACAWRKNKSILJBW-SESVDKBCSA-N 428.573 3.696 0 1 IHAF COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(N3CCOCC3)c2c1 201539886 QRTMNEDRKRUZFW-UHFFFAOYSA-N 432.929 3.875 0 1 IHAF CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204151655 DWYOHTOJNHEEEC-UHFFFAOYSA-N 428.496 3.936 0 1 IHAF CC1(C)CN(c2ccc(-c3oc(-c4c(F)ccc5[nH]ccc45)nc3C(N)=O)cc2)CCN1 205426117 UEKBKVAQJQTBGW-UHFFFAOYSA-N 433.487 3.916 0 1 IHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)cc12 226071827 QUYZASXWBGIZNC-CVEARBPZSA-N 427.501 3.957 0 1 IHAF C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CC[C@@H](O)C(C)(C)O 473128600 CNRLXVAPOXIIJK-YUQRQXJWSA-N 442.508 3.911 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)CC2)c(C)c1 504807297 SVKLPRDZURGQKV-BAIQTJCASA-N 438.612 3.710 0 1 IHAF biogenic COC(=O)c1cc2[nH]c(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)nc2cc1OC 586919245 XXVKWJHJMHUNNL-UHFFFAOYSA-N 436.464 3.875 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)ncc3[nH]2)cc1OC 586976078 SRUNNQYTNBBNCU-CQSZACIVSA-N 442.111 3.548 0 1 IHAF Clc1nccnc1N1CCC(c2nc3ccc(I)cc3[nH]2)CC1 587085531 YGMHLDYYALWEKP-UHFFFAOYSA-N 439.688 3.995 0 1 IHAF CC[C@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc(I)c(C)n1 587184117 DZLMILBWMQEIJX-OAHLLOKOSA-N 435.269 3.557 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1 587204533 ZQNHUTKOJZLBIJ-AWEZNQCLSA-N 436.237 3.907 0 1 IHAF CC(=O)OC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552294 PTWXRBAJEHUWLN-KNQAVFIVSA-N 425.824 3.861 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587851608 XGPNZXDWMJLWQK-HXPMCKFVSA-N 442.350 3.632 0 1 IHAF COC(=O)c1cc(Cl)ccc1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962632131 ISKRTKDWLVGGJU-VQIMIIECSA-N 443.805 3.888 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962643215 POVBWMXDYZYNJY-SHQBLQIYSA-N 432.564 3.951 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ncc(Br)cc2F)N1 962698000 CJTVBOSRKVFCMZ-QWHCGFSZSA-N 437.162 3.829 0 1 IHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2c[nH]c3ccccc23)N1 963184317 OTEBGXFAALNSHT-VQIMIIECSA-N 438.789 3.767 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccccn2)([C@@H]2CCCO2)N1 963199169 PMSHHGJTKSMCHC-RFUYNDQBSA-N 426.822 3.775 0 1 IHAF COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2c1=O 1772607319 ASFZGTCEZYQOQW-UHFFFAOYSA-N 445.441 3.656 0 1 IHAF O=c1ccc2ccc(OCCCn3cc(COc4ccc5ccc(=O)oc5c4)nn3)cc2o1 1857540575 JRYGXKXEHQRMMB-UHFFFAOYSA-N 445.431 3.539 0 1 IHAF C[S@](=N)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 1857602791 ZKFVXDKANDDGPG-LJAQVGFWSA-N 428.945 3.945 0 1 IHAF Cc1nc(-c2ccc(-c3ccccc3)cc2)sc1-c1n[nH]c(=NC(=N)N2CCOCC2)o1 1857749134 RKNPARSVQXQQNN-UHFFFAOYSA-N 446.536 3.936 0 1 IHAF Cc1nc(C2CCCC2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356838652 MBVSYJOEAUZSEO-XUVXKRRUSA-N 442.604 3.628 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@@H](O)CC 770462 OTDFFURVFZBUJL-UQIDSAAFSA-N 434.895 3.857 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCCc1ccc(Cl)cc1 8605360 PDTZKOIBLFTCQQ-LBPRGKRZSA-N 440.853 3.636 0 1 IHAF O=C(Nc1ccccc1)C1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1 13440666 DNWIFCXPIGFAFW-UHFFFAOYSA-N 429.929 3.594 0 1 IHAF COc1ccc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 13441810 OEUIAKHIMKCDRU-QFIPXVFZSA-N 431.554 3.723 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@@H]5C[C@H]6CC[C@@H]5C6)c4n3)cc2)CC1 13835453 IVKSZDWJUMKXHC-NJNPRVFISA-N 430.556 3.648 0 1 IHAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12 45259330 JQXGSDPBFXEDBN-LBPRGKRZSA-N 447.312 3.911 0 1 IHAF O=C(N[C@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2cccs2)n1 82081072 ZQEKYSDPYLEAPY-LJQANCHMSA-N 447.516 3.925 0 1 IHAF C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn12 96284620 KFJDSSNUERWGKI-HNNXBMFYSA-N 429.505 3.895 0 1 IHAF Cc1cc(N)c2cc(Nc3nc(N)nc(Nc4ccc5nc(C)cc(N)c5c4)n3)ccc2n1 98085556 PBGZJIITLCRDPG-UHFFFAOYSA-N 438.499 3.819 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C)c3)cc2)c1 100109509 SIOKTPKCNHHZQW-LNWKWYTESA-N 434.561 3.799 0 1 IHAF COc1cccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1 103287713 CRURNPNWUBOCLF-QGZVFWFLSA-N 425.447 3.997 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CC[C@@H](C2)N1 113222691 WIHBSZQMVJUBGL-KKSFZXQISA-N 430.483 3.792 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)nc4)c3)ncnc12 114348700 IWBOFXHEGIMYAM-UHFFFAOYSA-N 432.871 3.642 0 1 IHAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc([N+](=O)[O-])c4)ncnc3cc2OC)CC1 141093987 FRXMJMGNNVXJDO-UHFFFAOYSA-N 449.467 3.846 0 1 IHAF CN1CCC(N2CC[C@@H](NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)C2)CC1 299826668 DUSQDYXRHUJYHG-OAQYLSRUSA-N 427.976 3.817 0 1 IHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 299884654 UEVPACNHVUUVLW-PJZXGAQPSA-N 443.496 3.807 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(OC)cncc5[nH]4)[nH]c23)cc1 586952330 BOXQKUWJCNPDIJ-UHFFFAOYSA-N 449.492 3.924 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccnc(N)c5[nH]4)c3n2)cnn1C 587129925 OMYBOLFTGZOTDD-UHFFFAOYSA-N 449.469 3.857 0 1 IHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238835 GOUXGCRWCJFBSJ-BKTORNKPSA-N 429.517 3.905 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341366 WJBOGFRTHKRRDM-YADARESESA-N 441.455 3.649 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587556405 OISJWCFVKPOOHE-UWJYYQICSA-N 439.326 3.523 0 1 IHAF COc1ccccc1CNC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572466 PNMFGEMQNFSKFP-RDGATRHJSA-N 433.460 3.828 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590254 BFSJPRFMYZIPCH-BWKNWUBXSA-N 432.428 3.690 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587763196 XOMHVUQETYMTTJ-QTPGKHNVSA-N 433.321 3.534 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962631083 IZYZZVVACWYIJG-CPJLOUKISA-N 441.524 3.620 0 1 IHAF COc1cc([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)c(Cl)cc1OCC(=O)O 962636409 SEMNGRXQIWHRJV-QKVFXAPYSA-N 435.904 3.795 0 1 IHAF COC(=O)C[C@H]1C(=O)N(CC(F)(F)F)C=C[C@]12NCCc1cc(-c3ccccc3)ccc12 962664553 OQCHTGPKLXDNLX-NZQKXSOJSA-N 444.453 3.792 0 1 IHAF COCOCC[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CF)NCCc2c(OC)ccc(Cl)c21 963256489 CPQJTSDKYGAGOL-DYESRHJHSA-N 446.947 3.563 0 1 IHAF COc1cc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)ccc1C 1857542061 UPRGJDJZJXKQGM-UHFFFAOYSA-N 427.508 3.820 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@]2(C)C[C@@H](O)[C@@]12O 2356722627 LRJNLSGTPANDCI-YWMGSQPOSA-N 436.932 3.711 0 1 IHAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071267 GYTFMODRJZETBR-ONTIZHBOSA-N 428.573 3.891 0 1 IHAF CCNc1cccc2c(S(=O)(=O)Nc3ncc(Br)nc3OC)cccc12 13761375 YDPOXHCJDBMWLW-UHFFFAOYSA-N 437.319 3.634 0 1 IHAF COc1ccc2cc3[n+](cc2c1OCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2 49808274 QGMYWZRHXYJXFT-UHFFFAOYSA-N 442.515 3.763 0 1 IHAF COc1cc(C(=O)c2ccc(-c3csc(C)n3)cc2-n2cncn2)cc(OC)c1OC 64564660 FWCXJHAQEPXJIG-UHFFFAOYSA-N 436.493 3.956 0 1 IHAF FCCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 73277349 STOGNJXNTQBNEP-UHFFFAOYSA-N 438.429 3.808 0 1 IHAF CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5 95613059 IMIGYXVXIBPZFP-MOXYHQKCSA-N 448.950 3.530 0 1 IHAF COc1cccc(CN2[C@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCCCC2)C3)c1 95796558 PFMWKVKHLLGSFC-RPBOFIJWSA-N 434.580 3.817 0 1 IHAF COCCn1c(SCC(=O)Nc2ccccc2F)nc2c3ccccc3nc-2c1O 101804028 IEURBCJVYJYRKP-UHFFFAOYSA-N 426.473 3.758 0 1 IHAF O=C1[C@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 104148554 WJWCKMBMZIMZKF-DZKIICNBSA-N 428.922 3.886 0 1 IHAF CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4Cl)o3)C[C@@H]2CCO)CC1 204755707 PYGYSSWMMPISBT-FQEVSTJZSA-N 447.023 3.736 0 1 IHAF COC(=O)CC/C(C)=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 212374632 BSQRAVAAYWIKPK-KUOCBICCSA-N 442.464 3.961 0 1 IHAF COc1cccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1 299868680 SDAWSOMZMUZZGM-VWNXMTODSA-N 433.533 3.871 0 1 IHAF COc1ccc(-n2nnnc2C(F)(F)F)cc1CO[C@H]1CCCN[C@H]1c1ccccc1 473083176 MZXKMPCJVWNMRA-OALUTQOASA-N 433.434 3.700 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(/C=C\S(=O)(=O)c3ccccc3)nc2c1 586926350 OGQMAKCNHHUZCV-HJWRWDBZSA-N 435.299 3.947 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582713 NRJOIFYTFDUDAG-NXQMDHLFSA-N 428.444 3.636 0 1 IHAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610897 YJSXYWIQRNBGNS-DENKBBGASA-N 444.505 3.807 0 1 IHAF CCN1C=C(N)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(Br)=C1 587684989 RSLXWGRGQUUKRQ-FVMDXXJSSA-N 431.147 3.690 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)n3nc4cc3Oc3ccc(F)cc3-4)C2)cc1 587874724 AWUZBMQUKUVESE-OAHLLOKOSA-N 441.484 3.844 0 1 IHAF CCN(c1ccc(-c2csc(-c3cn(C4CCCC4)nc3N)n2)cc1)S(C)(=O)=O 587922681 GUEHKCXTXUBFCB-UHFFFAOYSA-N 431.587 4.157 0 1 IHAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962668343 OAFLGNPKGOVVOH-RPBOFIJWSA-N 439.556 3.950 0 1 IHAF Cc1ccc([C@@]2(c3c[nH]c(C(=O)NCc4cccnc4)c3)NCCc3ccc(O)cc32)cc1 963342651 RAAVJMMYLJZLHW-MHZLTWQESA-N 438.531 3.791 0 1 IHAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)c3cncn3C)nc(Cl)nc21 963930335 YRWZVRQAPJUFHK-JOCHJYFZSA-N 437.935 3.826 0 1 IHAF O[C@](CN[C@H]1CC[C@@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F 1772637805 HDZJLIXRQMYVBN-IVZHQMGZSA-N 444.461 3.672 0 1 IHAF O=C(c1c2c(nn1-c1ccc(F)cc1)CC[C@H](NCCc1ccncc1)C2)N1CCCCC1 1857568372 INRQUHFDEXNXAQ-NRFANRHFSA-N 447.558 3.722 0 1 IHAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1ccccc1)N1Cc2cccnc2C1 1857605315 PKBYTOVVJKMQCC-UHFFFAOYSA-N 427.464 3.637 0 1 IHAF COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(=O)C2 1857753787 ZEUAMOKVUUJYCM-UHFFFAOYSA-N 430.460 3.681 0 1 IHAF O=C1C[C@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)c(F)c3)c2N1 1911577067 BWBTWGOZGONHAM-HXUWFJFHSA-N 431.254 3.958 0 1 IHAF CC(=O)O[C@H]1CCC(C)=C[C@@]2(O)OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356551797 SLVRWGOOZQVBQU-NLGOSWSYSA-N 432.513 3.514 0 1 IHAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2)[C@H]1c1c[nH]c2ccccc12 2469362 IVLCNRIGUAXUJN-BJKOFHAPSA-N 430.552 3.681 0 3 IHAF C/C=C(/C)C(=O)Oc1c(-c2ccc(OC)c(OC)c2)oc2c(OC)c(O)cc(O)c2c1=O 14437074 NSTVGBOIHUUJLX-WDZFZDKYSA-N 442.420 3.769 0 1 IHAF CCC[C@H](N[C@@H]1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 34661879 JEYWVZNITKXMAA-PKTZIBPZSA-N 437.632 3.968 0 1 IHAF COc1ccc2c(c1)CC[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 34800971 SMGPPOYWLBSXLR-UZLBHIALSA-N 447.560 3.575 0 1 IHAF Nc1cc(C(F)(F)F)cc2[nH]c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc12 38157649 UHGZUQJPUZPSOZ-UHFFFAOYSA-N 430.356 3.904 0 1 IHAF COCOc1ccccc1-c1c(Br)c2cc(OC)c(OC)cc2c(=O)n1C 40395582 KAQXWFKQDZZJRB-UHFFFAOYSA-N 434.286 3.968 0 1 IHAF O=C(COc1cccc(Cl)c1)NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 40872622 MLMQMUQOOFSKQS-UHFFFAOYSA-N 437.323 3.882 0 1 IHAF CNCCNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1 45189537 CSPDXERJCHGZEB-UYAOXDASSA-N 431.367 3.722 0 1 IHAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OC[C@@H]3CCCN3C)cc2)co1 82069894 MWTVJNWHLBLTNA-FQEVSTJZSA-N 433.508 3.831 0 1 IHAF C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)nc2)Cc2cc3ccc(=O)oc3cc2O1 85594690 VIDIMBHLDPBDCX-CRMSJBGHSA-N 434.492 3.975 0 1 IHAF biogenic,in-vitro O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95797519 LSELXQAPRLUSPO-SONWIMMPSA-N 445.494 3.696 0 1 IHAF CONC(=O)c1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 143832927 CFUUKUMETCMVLI-PMOLBWCYSA-N 438.572 3.969 0 1 IHAF CCS(=O)(=O)c1ccc(OC2CCSCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146402454 XZTLXZNAZJAIRH-UHFFFAOYSA-N 432.567 3.602 0 1 IHAF C[C@@H](O)[C@@H](C)Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 146476162 DULGHLDQYKRXTJ-MZEXLTETSA-N 431.381 3.880 0 1 IHAF CC[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 149434410 RZAKGFPXOCGERK-SSZSFUNHSA-N 428.525 3.519 0 1 IHAF CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc5cc(OC)ccc5[nH]4)ccc1c23 169306584 XZLRBEJBFPODQF-UHFFFAOYSA-N 435.505 3.788 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N=C(N)N(CC(F)F)C1=O 201216904 MUGBBRLBYJHYCQ-FXLJNVFASA-N 431.527 3.778 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)/C=C(\C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)C[C@H](O)[C@@H]1C 205528207 LLGRHTFEBLFXIE-FHSHUIHTSA-N 436.589 3.950 0 1 IHAF O=C1NC[C@@H](CCO)n2c1cc(-c1cccc(OC(F)(F)F)c1)c2-c1ccc(CO)cc1 207208171 XLKGJWHZQCXAIX-QGZVFWFLSA-N 446.425 3.880 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]42C)C[C@@H]1[C@@]1(CO1)C3 238757980 VSHVDZGVXXVKRY-RKZCBQPWSA-N 432.557 3.856 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(OC)n(-c4ccccc4F)n3)[nH]c2c1 587156796 RYFPNKNZQVODQN-UHFFFAOYSA-N 443.504 3.594 0 1 IHAF CN(CCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21 587193200 FDSWWBJMJOWYBP-UHFFFAOYSA-N 448.914 3.794 0 1 IHAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2c(C(=O)O)cnn12 587344046 FICRFUCSIBQKGQ-GBXCKJPGSA-N 447.422 3.855 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(CSc4nncn4C)c1)[C@@H](C2)C3=O 587452321 OGMYSJZHUJMHGO-GAJHUEQPSA-N 437.521 3.787 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cnc(N4CCN(c5ccccc5)CC4)s1)[C@@H](C2)C3=O 587454630 ZIEQQEFILUUERK-FDDCHVKYSA-N 433.533 3.967 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587739276 AGTYHKJPCWJINX-RSXSOOJNSA-N 445.329 3.706 0 1 IHAF CC=C(C)C(=O)Oc1c(-c2ccc(OC)c(OC)c2)oc2c(OC)c(O)cc(O)c2c1=O 2356536055 NSTVGBOIHUUJLX-UHFFFAOYSA-N 442.420 3.769 0 1 IHAF O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1 1331556 VRERRRRVEGQDFG-UHFFFAOYSA-N 425.558 3.654 0 3 IHAF CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61906447 IVSOLYVDOXZPGM-QFIPXVFZSA-N 446.507 3.930 0 3 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3926295 SOAAQDRMUAREJG-ANOQXSNISA-N 438.605 3.860 0 1 IHAF C=C=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@H]12 13765845 MCCATDOSYJWXAH-XMMPIXPASA-N 447.512 3.763 0 1 IHAF Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833954 BEKYROJJVQTUPM-ANMDKAQQSA-N 428.435 3.861 0 1 IHAF O=C1OCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26293143 QKJLOTFQPVMUTF-GGAORHGYSA-N 427.495 3.611 0 1 IHAF COc1ccc(Cn2ccc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1 53230538 UYAYDSXRLZEMBQ-UHFFFAOYSA-N 446.528 3.832 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081646 NIGANRNIZXCUFU-MRXNPFEDSA-N 430.574 3.622 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC4CC4)ncnc3n2CCc2ccccn2)cc1 82179620 QQPCISJCBHMTGL-UHFFFAOYSA-N 428.496 3.740 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC/C=C(\C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 95914888 KXCUYZCPRWSGBR-QKTAXETOSA-N 446.540 3.962 0 1 IHAF biogenic,in-vitro N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc(Cl)c(Cl)c2)CC1 261115828 ITTGFFWXLHEONY-ZQIUZPCESA-N 446.400 3.639 0 1 IHAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)N[C@H]2CCc3ccccc32)cc1Cl 473155290 RIXVBKVNCRGTKJ-KRWDZBQOSA-N 434.327 3.963 0 1 IHAF N[C@H](Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1ccc(Br)cc1 586997788 UYQFENGZZAGVEK-OAHLLOKOSA-N 439.317 3.627 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587767117 IIQAKOCLSFDWMS-QKVFXAPYSA-N 447.304 3.577 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccccc2)n1 587868198 HVFAUKXZNXEYEG-UHFFFAOYSA-N 443.385 3.894 0 1 IHAF COc1ccccc1CC(=O)c1nc2c(Cl)ncc(I)c2[nH]1 587928892 DECYHQMRJGUPKA-UHFFFAOYSA-N 427.629 3.650 0 1 IHAF O=C(C[C@H](c1nc2ccccc2s1)[C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)NCc1ccccc1 618015202 YYKMAQVIJKYVEZ-KCESLBEFSA-N 448.592 3.691 0 1 IHAF COc1ccc(C2=NN(C(C)=O)[C@H](c3cc4ccccc4nc3N3CCOCC3)C2)cc1 653722933 ZGXFEFXLCWAINN-DEOSSOPVSA-N 430.508 3.778 0 1 IHAF CCN1CCC([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 962619970 HUNRNAOKBDOZMB-LEWJYISDSA-N 430.545 3.909 0 1 IHAF CCOc1cc2c(cc1[C@@H]1N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc31)O[C@H](C)C2 962633024 LSZLGGYNYXEPSN-CGQHOMIXSA-N 437.414 3.996 0 1 IHAF C[C@@]1(c2cc(F)nc(N3CCCC3)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700152 FUVUZIMWJOOQJC-UZLBHIALSA-N 441.400 3.841 0 1 IHAF COc1ccc(C[C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 963152415 UZHAAAAZDFBYQB-NYHFZMIOSA-N 448.541 3.865 0 1 IHAF C[C@]1(Nc2ccc(OC(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ccccc1-n1nccn1 1772580252 PVEBNXINDWQINA-XLIONFOSSA-N 446.433 3.714 0 1 IHAF COc1ncc(N2CCc3ncnc(-c4ccnc(NCC5CCOCC5)c4)c3C2)cc1C 1857566742 BYSHWNMSRHSJQI-UHFFFAOYSA-N 446.555 3.652 0 1 IHAF COc1cccc(CN2CCN(CCC(=O)Nc3nc(-c4ccccc4)cs3)CC2)c1 1857590642 NQIYTIGETFUWID-UHFFFAOYSA-N 436.581 3.965 0 1 IHAF COc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1 1857628813 BAIBXWDSBWCTRL-LBPRGKRZSA-N 427.320 3.515 0 1 IHAF CCC(=O)[C@H](O)CC=CC=CC=CC[C@H](O)C(C)=C[C@H](C)[C@H](C)OC(=O)CCC(=O)O 2356355156 CIKYEPRNOADIRI-XODARUQUSA-N 436.545 3.515 0 1 IHAF COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5C[C@H]4C)ncnc32)cc1 1346569 HCKDXWVTGCESGT-OAHLLOKOSA-N 431.521 3.894 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC2CCCCCC2)C[C@@H]1C 2459338 ANADVBNFURHTNU-LBPRGKRZSA-N 429.380 3.748 0 1 IHAF O[C@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 15206197 IADVUVVIWYXFFK-CDXCJDFSSA-N 430.541 3.835 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2CC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1 26654244 LQQDSMJCYIHUKL-STWLZBDKSA-N 443.528 3.914 0 1 IHAF O[C@@H]1CCCN(CCCNc2nc(Nc3cccc4nsnc34)nc3ccccc23)C1 29203142 GFJLAHMNNYVTLF-OAHLLOKOSA-N 435.557 3.637 0 1 IHAF CCN1CCN(c2ncnc3sc(C(=O)Nc4cnc5ccccc5c4)c(C)c23)CC1 34138972 JRZBTPIIAKZZPJ-UHFFFAOYSA-N 432.553 3.942 0 1 IHAF O=C(O)c1ccc(-c2noc(C3CCN(C(=O)N[C@@H]4C[C@@H]4c4ccccc4)CC3)n2)cc1 43078669 ACXQPBJHXILGLA-WOJBJXKFSA-N 432.480 3.880 0 1 IHAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccsc5)cc43)cc2)CC1 43169688 UYHHHLSKVMKTKC-HAHDFKILSA-N 444.560 3.890 0 1 IHAF Cc1cc(-c2c(F)cc3c4nn(CC(=O)O)c(O)c4c[n+](C4CC4)c3c2F)cc(C)n1 49733992 MUVLRUWDSNDSAF-UHFFFAOYSA-O 425.415 3.559 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 72175961 ZINWKMWRDNEABR-IBGZPJMESA-N 440.525 3.695 0 1 IHAF COc1c2cc(c(O)c1OC)CCCC[C@@H](OS(=O)(=O)O)CCc1ccc(O)c-2c1 95572511 ULRXAJKMNKLJEY-OAHLLOKOSA-N 438.498 3.629 0 1 IHAF CC(=O)O[C@H]1/C(C)=C\C[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)C[C@@]21O 95909690 JRKKTRKUMGTMCG-NTLPZUNTSA-N 432.513 3.514 0 1 IHAF biogenic,in-vitro CC(=O)N(c1ccc(N2C[C@@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)C1CC1 113065891 XCYOXLDFXWCASJ-MRXNPFEDSA-N 433.917 3.672 0 1 IHAF C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F 114749373 UELYDGOOJPRWGF-UOSWZSBBSA-N 430.452 3.955 0 1 IHAF CCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3 117667276 KXRYVJZOORPUHV-BWVQPMQLSA-N 429.586 3.659 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)F)cc1 221909196 VLNLAVUCHCZALI-OPQQBVKSSA-N 428.823 3.611 0 1 IHAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC(F)(F)[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587380799 AUDNRXXXXXGOEY-WZONZLPQSA-N 444.478 3.612 0 1 IHAF Cc1c(Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)c(=O)n(-c2ccccc2)n1C 587557638 LJQHFQDXNXWHHO-UHFFFAOYSA-N 440.463 3.644 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587762916 GYYHWYCMQNKVOD-FKIZINRSSA-N 430.277 3.636 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S(C)(=O)=O 587850590 QMQKAIPKHQAMJO-WLRWDXFRSA-N 442.350 3.798 0 1 IHAF O=C(C[C@@]1(C(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1ccccc1 962642164 NUFGGHUBPKCJHP-HOFKKMOUSA-N 426.516 3.986 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cn3c(Br)cccc3n2)N1 962969457 FMQKKTWJWROMSX-HWPZZCPQSA-N 442.647 3.717 0 1 IHAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962974996 MAXVSCXLIBJMOG-JTSKRJEESA-N 431.870 3.859 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NC[C@H]1CCCO1)CC3 1772582571 UHVQPDPLEWEREQ-RTBURBONSA-N 446.576 3.680 0 1 IHAF Cn1cccc(C(=O)Nc2ccccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O 1857561569 ANNJNWZZQUDRNW-UHFFFAOYSA-N 439.462 3.964 0 1 IHAF Cc1cc(C(F)F)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857585266 MNIQPJUGCPIWEU-UHFFFAOYSA-N 445.539 3.507 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=C[C@H](O)OC1=O 2356556448 AWOYIEKZALIOEL-NYGMSOKTSA-N 446.540 3.921 0 1 IHAF C[C@H]1CO[C@@]2(O[C@@H]3C(=O)[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356561810 GYOAEYHRXHQMSN-SSXZBEIUSA-N 444.612 3.864 0 1 IHAF COc1ccc(C(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1OC1CCN(C(C)C)CC1 12304267 COEMKDBQALGOAK-HSZRJFAPSA-N 442.604 3.988 0 3 IHAF CC(C)Cn1c(-c2cc(Br)ccc2F)nc2c1c(=O)[nH]c(=O)n2CC(C)C 12537758 NGMPPUMFROIAKP-UHFFFAOYSA-N 437.313 3.767 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 769557 VGONQLXIVPPBRC-LLZJGCNPSA-N 443.547 3.564 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCC(C)(C)CO 4208540 QTUXAPJVUPXCIF-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF COc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl 13782337 IQKXSOBSOOPJCH-UHFFFAOYSA-N 439.947 3.571 0 1 IHAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O 26822867 KZONKMZNBDBPBW-NZQKXSOJSA-N 444.528 3.510 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(C)c(OC)c2)[C@H]1Oc1ccc(C(=O)O)cc1 27211727 IPJYXXFSJCSCRB-QFIPXVFZSA-N 440.496 3.965 0 1 IHAF Cc1c(Cl)ccc2[nH]c(=O)n(C3CCN(C[C@@H]4COc5ccc(F)cc5O4)CC3)c12 27882704 RJUBPQGPOJMMPK-MRXNPFEDSA-N 431.895 3.907 0 1 IHAF O=C(c1ccco1)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccccc2Cl)CC1 36382823 XJHWWSOMSWMQIH-UHFFFAOYSA-N 448.910 3.590 0 1 IHAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H]3COC[C@H]32)cc(OC)c1OC 40951882 ACOTVOLTWBSZAM-QINHECLXSA-N 430.497 3.689 0 1 IHAF biogenic C[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1 45506121 XGNSQBMWUTXLPY-KRWDZBQOSA-N 449.576 3.868 0 1 IHAF c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4ccncc4)cc3n1CCN1CCOCC1)O2 49031718 IGCGYPNUTYUCIS-VWLOTQADSA-N 442.519 3.943 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081534 LQKCWXJWQOQEPD-SJLPKXTDSA-N 447.988 3.953 0 1 IHAF CCCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82204618 CCZFVMPUSGEJLZ-IBGZPJMESA-N 426.561 3.805 0 1 IHAF COC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@H]2[C@@H](C(C)C)CC[C@]21C 95612536 ZUMYUUHSQZYLPD-VKUYIICUSA-N 425.319 3.719 0 1 IHAF COc1ccc(-c2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 96271775 AJOBDTHTCCXCQQ-UHFFFAOYSA-N 428.286 3.629 0 1 IHAF CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 143229486 ZEHJDLQFSGUSOK-PKTZIBPZSA-N 449.016 3.743 0 1 IHAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3ccccc3F)cc12 146683248 WRHGNOBRJVLDQS-MRXNPFEDSA-N 435.411 3.584 0 1 IHAF O=C(CC(F)(F)F)N1CCC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166013780 KRHPSKLOCYKBAQ-IBGZPJMESA-N 448.445 3.952 0 1 IHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2OCC)c1 169707299 QBJHVAJRAHNLEQ-IBGZPJMESA-N 432.524 3.965 0 1 IHAF O=S1(=O)c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1 206187526 WLLZJUCQLWLBMF-UHFFFAOYSA-N 435.427 3.746 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)C3CC4CC(C3)CC2C4)cc1F 216244559 MGLKOKNERHCXGX-UHFFFAOYSA-N 439.524 3.936 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)nc3)C2)cc1 261132748 LMQTYIOPSXTDIA-KLHJMIIUSA-N 431.483 3.970 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(N)=O)cc3[nH]2)C[C@@H](C)O1 586968615 PLHVSDRICFZRNR-OKILXGFUSA-N 448.552 3.511 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341364 WJBOGFRTHKRRDM-NTKDMRAZSA-N 441.455 3.649 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4cc(C)cc(O)c4C(=O)c4c(O)cc(OC)cc41)[C@@H](C2)C3=O 587442631 MGYOVYXSCDLNAT-MRDQGFSESA-N 444.439 3.659 0 1 IHAF COC(=O)Cc1ccc2c(c1)[C@@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)c1ccccc1OC2 587452064 ISTPQZOLRXZIPO-ZBLYBZFDSA-N 442.467 3.994 0 1 IHAF COC(=O)[C@]1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587518403 HRWNNOCWKKVSII-ZEQRLZLVSA-N 429.513 3.842 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)N3CCSCC3)c(=O)c3ccccc23)c(O)c1 587671449 XBTDQUFTNOVIQN-UHFFFAOYSA-N 438.553 3.632 0 1 IHAF COCCOc1cc2c(cc1[C@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)OCO2 587836647 WYMIJDMPWYNVEH-BIBXISHDSA-N 438.293 3.966 0 1 IHAF Cc1cc2c(cc1O)[C@@]1(CCN(C(=O)OCc3ccccc3)CC1(C)C)N[C@H](C(=O)O)C2 963508738 MDALCDMULHCNOS-NBGIEHNGSA-N 438.524 3.564 0 1 IHAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521013 AIKBZGBJRMCLNS-LPHOPBHVSA-N 428.872 3.700 0 1 IHAF COc1cc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)ccn1 1772636586 HDZKBWIUEHPUIK-UHFFFAOYSA-N 443.442 3.592 0 1 IHAF CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 2356710766 SPCOYRJFXKKGPF-HTFUBRANSA-N 432.557 3.667 0 1 IHAF CCOC(=O)CN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C)C(=O)NC1CCCCC1 5672568 FTNBSSQCQJRVBH-QGZVFWFLSA-N 425.529 3.524 0 1 IHAF CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)C3)n1 12026912 LQXVNATYIFAHHQ-YJBOKZPZSA-N 449.507 3.795 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@@H]1C[C@H]2O[C@@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 13675732 NJZQHRULNYNEOM-LGVFNWMJSA-N 436.485 3.957 0 1 IHAF CC[C@@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28956761 LYBMCJPGVRWSJK-IAQYHMDHSA-N 448.411 3.652 0 1 IHAF COc1ccc2c(c1)CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 29341948 SMGPPOYWLBSXLR-JXFKEZNVSA-N 447.560 3.575 0 1 IHAF CCC[C@H](NC(=O)C1(NC(=O)c2cccnc2)CCCCC1)C(=O)c1nc2ccccc2o1 38452162 XFUHXGFWXVXKCA-IBGZPJMESA-N 448.523 3.823 0 1 IHAF CS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1 49050469 NJMCYRLHRLJVGZ-UHFFFAOYSA-N 428.558 3.682 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95875156 BCHMWOFCFGOAQM-PWRODBHTSA-N 444.373 3.906 0 1 IHAF CC(=O)N[C@H](C)Cc1ccc(C2CN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 149930512 YNDICDIMLXDKCJ-KUHUBIRLSA-N 433.474 3.926 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N4CCOC(C)(C)C4)n3)C2)cc1 169709912 LQUXNJBOOBEHEW-PGRDOPGGSA-N 438.572 3.552 0 1 IHAF CN1C(=O)[C@]2(NC1=S)c1cc(Br)ccc1CC21CCC(OC(F)F)CC1 201241828 OKVJTSBYGLSMLN-ZZHQXOFYSA-N 445.329 3.715 0 1 IHAF [O-][n+]1cccc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1 220123863 YWIKIDIURZHSPD-UHFFFAOYSA-N 434.931 3.991 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@@H]3CCOC3)c2n1 224127690 BTQWDXDOIDSBEJ-HNNXBMFYSA-N 431.500 3.626 0 1 IHAF C[C@@H]1CC[C@@H]2N(C[C@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@@H](O)CC[C@@]65C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 255220026 IQDIERHFZVCNRZ-HJDKUBOPSA-N 429.645 3.886 0 1 IHAF CCN1C/C(=C\c2ccc(OC)cc2)C2=NN(C(N)=S)[C@H](c3ccc(OC)cc3)[C@H]2C1 473135756 KJQAMVFGPHEOBU-UBGYBRKNSA-N 436.581 3.695 0 1 IHAF Cc1ccc2c3c(c4c(nc13)[C@@H](N1CCS(=O)(=O)CC1)CCC4)-c1ccccc1C2=O 587101201 DCZNWDKOXAOHKV-FQEVSTJZSA-N 432.545 3.862 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(I)ccnc1Cl)[C@@H](C2)C3=O 587429703 WKJHIVUVXFQANX-BJOHPYRUSA-N 427.625 3.837 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)OCC 587476644 WFHOUGGUUFIDMV-XDHUDOTRSA-N 447.528 3.869 0 1 IHAF CN(C)C(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653765005 XXXSMDYBDHDQGN-UHFFFAOYSA-N 425.872 3.695 0 1 IHAF C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C)c4)cnc3N)nc3ccccc32)c1 653865364 RXBOMLBFGCXYOP-UHFFFAOYSA-N 436.479 3.590 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1cc(Cl)nc(C)n1)N(C(=O)c1ccccc1N)CC2 963134381 CALBCOIEOMDBGI-OAQYLSRUSA-N 438.915 3.826 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@H](C(=O)O)N1CCCC1)c1ccc(C)cc1 963603235 BRANHYGOXOZQED-COKJOHSESA-N 438.568 3.729 0 1 IHAF CN1Cc2c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772599287 YXWNFIWCNOTXMR-LSDHHAIUSA-N 438.528 3.614 0 1 IHAF Cc1ccc(NC(=O)c2coc3ccc(/C=C/C(=O)OCCN(C)C)cc3c2=O)cc1C 1857648440 UFUJGMUUZMRBHG-JXMROGBWSA-N 434.492 3.780 0 1 IHAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@]3(O)C=C(C)CC[C@@H](OC(C)=O)[C@@]21C 2356551795 SLVRWGOOZQVBQU-IMOAWEPXSA-N 432.513 3.514 0 1 IHAF Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1 4056843 GAADQJHMZUFMNH-UHFFFAOYSA-N 448.954 3.954 0 3 IHAF C[C@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61895582 LOGKYUGPWMUDNV-JOCHJYFZSA-N 449.334 3.962 0 3 IHAF C[C@@H]1c2cccc3cccc(c23)[C@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCNC1 29569279 FGPRCEIOCKKCMF-PEZVSODSSA-N 433.596 3.832 0 1 IHAF Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CCN(CCCO)CC4)ccn23)n1 40428792 HNEKQDXMUAFDAW-UHFFFAOYSA-N 446.530 3.741 0 1 IHAF COc1ccc(Oc2nc(NCC(C)(C)CO)nc(N3CCc4ccccc4C3)n2)cc1 82066771 PGHCPWCEQSYDGJ-UHFFFAOYSA-N 435.528 3.666 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCCCc3ccccc3)ncnc21 82179844 WNXAUXRBMRFEHC-UHFFFAOYSA-N 445.523 3.971 0 1 IHAF C[C@@H]1CN(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723672 DSBWZVBDMGPVLK-WSUBETFTSA-N 430.589 3.922 0 1 IHAF C[C@]1(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F 95602453 YEHRNWYFLZJYAG-OAHLLOKOSA-N 437.756 3.518 0 1 IHAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCCc3cc(Cl)ccc32)CC1 101441358 OVIBOTHGBXEHIG-MSEWRSJXSA-N 428.042 3.569 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 145964541 YBQGQCINTGKIEN-SJKOYZFVSA-N 448.491 3.970 0 1 IHAF CCc1ccc(-c2ccc(C(=O)NCC(=O)NC[C@H]3COc4ccccc4O3)cc2)cc1 149073353 HRLHOEOXKGWVMD-QFIPXVFZSA-N 430.504 3.602 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N[C@@H](c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169688204 LZWHVDIVHJSYTE-FHWLQOOXSA-N 439.493 3.825 0 1 IHAF Cc1nc(N[C@H](C)c2cccc(S(N)(=O)=O)c2)cc(-c2ccc3ncsc3c2)n1 205832345 LCRVBJAOZOFZKB-GFCCVEGCSA-N 425.539 3.882 0 1 IHAF Cc1ccc(-c2noc(CNC(=O)OC3(C)CC3)n2)cc1NC(=O)c1cnc2ccccn12 206111723 UUHURBSCNYMVOQ-UHFFFAOYSA-N 446.467 3.724 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cncnc3)cccc2cn1 207616653 AXUBLMKYJQFBSV-UHFFFAOYSA-N 441.491 3.915 0 1 IHAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1 221051993 IFGKMPOQNDWNDO-JQHSSLGASA-N 442.445 3.847 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(N)=O)cc3[nH]2)c1 587048187 GOBVTVVRDKNCGJ-UHFFFAOYSA-N 427.892 3.625 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2ccnc(Br)c2[nH]1 587178994 BRVPXXVTFDRXGX-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF CC[C@@H](c1nc2cc3c(cc2[nH]1)NC(=O)CC3)n1cc(I)c(C)n1 587184110 DZLMILBWMQEIJX-HNNXBMFYSA-N 435.269 3.557 0 1 IHAF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(OC)c(C(=O)OC)cc4[nH]3)c2)c1 587232211 OJAFGSNAKZZIBN-UHFFFAOYSA-N 429.476 3.976 0 1 IHAF COC(CNC(=O)c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C)OC 587523006 FVKFHLDXXKNSNR-RUZDIDTESA-N 440.540 3.740 0 1 IHAF CN(C)C(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570473 IYCVOEDXLGSBCU-DHLKQENFSA-N 433.460 3.736 0 1 IHAF C[C@@H]1CC[C@](C)(CNC(=O)CC(C)(C)CC(=O)O)C[C@H](c2ccccc2)[C@@H](O)[C@@H](O)C1 618017686 VQWKFHNNQHWBIH-NXNNYXTDSA-N 433.589 3.716 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768877 RTFHWRJBIQXOFR-DENIHFKCSA-N 446.425 3.629 0 1 IHAF NS(=O)(=O)c1ccc(-c2nc3scc(-c4cccc(Br)c4)n3n2)cc1 1772612343 HJVXJIWHTZJQSQ-UHFFFAOYSA-N 435.328 3.535 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[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 2356454137 AGBXWSGAAUEMJF-CEYIGLBMSA-N 432.601 3.910 0 1 IHAF COc1cc(Cn2c3ccc(NC(=O)CCc4cccnc4)cc3c(=O)n2C)ccc1F 61905774 ONWUOEMCEMZCGX-UHFFFAOYSA-N 434.471 3.502 0 3 IHAF COc1cccc(NC(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)c1 2943057 CYUKJZLICQJSIE-UHFFFAOYSA-N 431.448 3.664 0 1 IHAF CCOC(=O)c1cc(COc2ccccc2)cn1S(=O)(=O)c1cc(Cl)ccc1N 13558264 ATZCDBKPHXPNRM-UHFFFAOYSA-N 434.901 3.716 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 13814956 SHZIIRHXBSCNRY-HIOFZZNASA-N 442.464 3.604 0 1 IHAF CC1=CCC(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1O[C@H]3C[C@@H](c4ccoc4)C(C)=C3[C@@]1(C)[C@@H]2CC(=O)O 32011147 WLPQYBOZJVUQFL-HOQKQFMPSA-N 426.509 3.864 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)cs2)c1 82081396 TVEFEQBNIKSAKW-INIZCTEOSA-N 443.569 3.692 0 1 IHAF CCN(C)c1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159371 VZLNGUBKVANWAT-UHFFFAOYSA-N 443.551 3.571 0 1 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95893294 NKAPGTMPGWIJQI-GPXNEJASSA-N 434.536 3.591 0 1 IHAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893953 SMFSLISUVGWJNR-GPXNEJASSA-N 443.503 3.716 0 1 IHAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)C2CCCCC2)cc1 95894446 BEVOGRMZZHUTEL-SGNDLWITSA-N 449.551 3.983 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C4CCC4)[nH]c3c2)c1F 96935525 IKOQWROYZGPRAZ-UHFFFAOYSA-N 449.483 3.908 0 1 IHAF O=C(c1ccccc1-c1cccs1)N1C[C@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@@H]2C1 116822120 MIEKLHFLBFABFC-ROUUACIJSA-N 442.548 3.804 0 1 IHAF Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Nc2ccc(F)cc2)c2cc[nH]c2c1=O 146414584 GMZLXOWSCAYGAF-UHFFFAOYSA-N 425.485 3.961 0 1 IHAF COCCOCC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 167268731 UENYHFIYXLROMR-UHFFFAOYSA-N 437.540 3.603 0 1 IHAF Cc1cnc(NOCc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693457 KIJPCOYZSPECNZ-JOCHJYFZSA-N 443.507 3.787 0 1 IHAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O 219669114 ZHPOSNUANCLXCO-LJQANCHMSA-N 433.903 3.984 0 1 IHAF COc1cc(F)ccc1-c1nncc2cc(S(=O)(=O)Nc3ncc(F)s3)ccc12 225034647 LGQTZSZXSJFSNW-UHFFFAOYSA-N 434.449 3.841 0 1 IHAF COC(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338247 BYBMRMKQVLSCNA-VWNXMTODSA-N 438.455 3.699 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(-c4ccc5c(c4)OCCO5)nc4ncccn14)[C@@H](C2)C3=O 587436320 NVBWZPGJJKNXHI-UPCLLVRISA-N 441.443 3.665 0 1 IHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@]32CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532478 NMZUKISGGKBWMT-FKRCVWNDSA-N 437.561 3.918 0 1 IHAF O=C1C[C@@H](c2c(N3CCSCC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 587538801 RUMSYVSHQLVIFG-FQEVSTJZSA-N 447.560 3.833 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cn1cccnc1=O)c1ccccc1 587593571 KJWKTSMNKCXRST-SQJMNOBHSA-N 426.428 3.506 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cccc2c1 587601875 VFLPRDJBCNCVEZ-BKMJKUGQSA-N 444.439 3.722 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800779 ZCALFMOJACRDNT-ZSEKCTLFSA-N 434.305 3.888 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2cccnc2)(C2CCOCC2)N1 962927610 WQJIMZYJSGRLEB-AHWVRZQESA-N 446.503 3.849 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3nccc4ccccc34)cc2)CC1 1772605703 XSKZFAYMSWIRNP-UHFFFAOYSA-N 441.539 3.701 0 1 IHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cnn(-c6ccccc6)c5)cc4)c12)CCC3 1857534380 XQIPXOIUZZSYIP-UHFFFAOYSA-N 449.518 3.689 0 1 IHAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1COC 1857544667 NSTVOULOWCDIAX-AOUJKTHWSA-N 449.588 3.986 0 1 IHAF COc1ccc(Cl)c(-c2cc(C(=O)Nc3ccc(C)c(NS(C)(=O)=O)c3)[nH]n2)c1 61905486 FMWGUEXCEOQUQS-UHFFFAOYSA-N 434.905 3.671 0 3 IHAF Cc1oc(-c2ccccc2)nc1CN(C)C(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 3798427 UVODFZILDQFNJX-IBGZPJMESA-N 435.505 3.816 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCOC 4214021 XQAYTTKSDSFDNQ-UXHICEINSA-N 436.549 3.879 0 1 IHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCc1ccccc1 13863367 ZXCCLWMAQYTFDD-IGKIAQTJSA-N 443.591 3.622 0 1 IHAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CCc2ccccc2)C1 26661809 UIDILJWJRJJVSD-SFHVURJKSA-N 441.959 3.744 0 1 IHAF Cc1nc2ccc(CSC(=S)N3CCN(c4ccc(F)cc4)CC3)cc2c(=O)[nH]1 28118652 IZIQQOGGNNZAIW-UHFFFAOYSA-N 428.558 3.711 0 1 IHAF CC(C)CCn1c(Cn2c(=O)n(C3CC3)c(=O)c3ccccc32)nc2cc(C(=O)O)ccc21 28824464 WNPRUBLPBDWDLA-UHFFFAOYSA-N 446.507 3.640 0 1 IHAF COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4O)n3)cc2CC1 72175172 AEFBWCFXLVSLRP-NHCUHLMSSA-N 445.995 3.636 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)O)cs1 82074338 CJHYHGOWNZXJMI-KRWDZBQOSA-N 426.494 3.609 0 1 IHAF CC[C@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208074 ZTWCUTBDYPXGCI-FQEVSTJZSA-N 440.503 3.668 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 101102685 AGGRAAZXMDOZHP-KSLOGVFJSA-N 443.968 3.745 0 1 IHAF CN1C[C@@H]2C[C@H](n3c(=O)c(C(=O)O)nc4ccccc43)C[C@H](C1)N2C1CCCCCCC1 114709197 ALZLBXPJXSGAKR-OWZKRDHZSA-N 438.572 3.527 0 1 IHAF O=C1OC[C@H](C2CCCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 116186172 GRRZMVZZCFJGER-GOSISDBHSA-N 433.447 3.836 0 1 IHAF COc1ccc(Nc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3[nH]c2=O)cc1 169700552 OWSJYULSEMTQHO-UHFFFAOYSA-N 430.420 3.626 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4cnco4)c3)cc2Cl)CS1(=O)=O 219668146 XPQWYRWKVVGNSH-SFHVURJKSA-N 436.946 3.529 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC(C)(C)C4)ncc3F)C2)cc1 261084936 CKJCXMLPUGTZOU-OXJNMPFZSA-N 441.551 3.707 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(C)cc3[nH]2)cc1 586952053 AZMJLQNSOJFPNZ-IBGZPJMESA-N 444.557 3.724 0 1 IHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(Br)c2[nH]1 586964480 FMUCVMCYNWZPBA-UHFFFAOYSA-N 432.351 3.782 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(OC)nc4[nH]3)ccc2s1 587033869 OCRCSURTUXICND-UHFFFAOYSA-N 440.481 3.513 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC)CC2=O 587477313 QJRPCQVIHFRLCT-BXKMTCNYSA-N 447.528 3.869 0 1 IHAF C[C@]1(c2cccc(N3CCOC3=O)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691715 CQLMRAMEDKKGMV-YLJYHZDGSA-N 438.377 3.664 0 1 IHAF CCC(CC)[C@]1(c2c[nH]c(C(=O)O)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962955 IAERHNBHVKUFPQ-MGPUTAFESA-N 426.847 3.923 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)NN1CCC(Oc2ccc(C(=O)O)cc2)CC1 1857645663 FXFNSWBDTUMUGY-UHFFFAOYSA-N 439.390 3.863 0 1 IHAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCC1 1857758689 JCSBNPOXRGNCTN-XIGIHCPSSA-N 428.532 3.718 0 1 IHAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)NC3CCCCC3)CCN21 2356302837 FINPPHJJNDEXGZ-HXUWFJFHSA-N 432.996 3.603 0 1 IHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)C=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356378694 TWJNBXBSOPSJCB-HUHUMTOJSA-N 442.552 3.908 0 1 IHAF COC(=O)[C@@H]1CCC(=O)N1C(C)(C)C(=O)N[C@@H]1[C@H](C(C)C)CC[C@@H](C)[C@@]12C=C(C)CC2 2356788868 CPLVHRQXFGNYGA-OSGDMWDGSA-N 432.605 3.842 0 1 IHAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)NCc1ccc(Cl)cc1 61925803 NAMSGRXORZILOY-IBGZPJMESA-N 425.838 3.983 0 3 IHAF CCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1OC 3814709 FDAUDEPTKJFWGY-UHFFFAOYSA-N 425.432 3.777 0 1 IHAF O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3[C@H](O)Cc3cccnc32)CC1 11524309 GMPSIMULRVRQRB-JOCHJYFZSA-N 447.922 3.696 0 1 IHAF Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2ccc(F)cc2)s1 28462333 DSGPTZDUUPJDBF-UHFFFAOYSA-N 433.530 3.602 0 1 IHAF COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)c(OC)c1 40955260 RRNKSCCNNRENEU-UHFFFAOYSA-N 432.524 3.607 0 1 IHAF c1ccc(Cn2nnnc2[C@H](c2ccc3[nH]ccc3c2)N2CCCN(C3CCC3)CC2)cc1 58655457 RASKZKNLDKDROK-VWLOTQADSA-N 441.583 3.852 0 1 IHAF NCc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 66258688 GQPRDJKBTAIEFW-UHFFFAOYSA-N 447.545 3.811 0 1 IHAF CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CCC3)ncnc12 84633260 CTVDONJQOOOPSC-UHFFFAOYSA-N 436.589 3.507 0 1 IHAF O[C@@H](CSc1nnnn1-c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 84688456 HVOHXGINKGKNHS-HSZRJFAPSA-N 431.565 3.818 0 1 IHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccncc2)[C@H](CO)N3C)c1 95603770 BUQGVIZHJOSDOL-BUALBWRZSA-N 443.547 3.700 0 1 IHAF CCCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1 98209330 JJQZDOKXARNTKH-UHFFFAOYSA-N 432.528 3.659 0 1 IHAF in-vitro Cc1ccccc1-n1c(SCC(=O)NC[C@H]2CCCO2)nc2c3ccccc3nc-2c1O 102802420 NMGDCMYBTIPHAD-MRXNPFEDSA-N 448.548 3.927 0 1 IHAF Cc1c(C(F)(F)F)noc1OCC(=O)N(C)c1ccccc1I 103189940 TWBDKTUCPVRSSR-UHFFFAOYSA-N 440.159 3.648 0 1 IHAF CC[C@@H]1CN(c2nnc(Cc3ccccc3)c(C)c2C)CCN1c1cnc(C(C)(C)O)cn1 117262709 INLSIUHDZZBVKT-OAQYLSRUSA-N 446.599 3.807 0 1 IHAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 169686014 UIUFUQZCCYEGES-ZRCGQRJVSA-N 435.524 3.907 0 1 IHAF O=C1N(c2ccc(OCC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2 169702042 ZYNDZSWTZGGJGC-BFYDXBDKSA-N 441.368 3.843 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N=C(N)N(CC(F)F)C1=O 201216944 MUGBBRLBYJHYCQ-WQMGSUCASA-N 431.527 3.778 0 1 IHAF CCN1C(=O)[C@@H]2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21 205464846 JRIOARNEVPTSKL-IBGZPJMESA-N 447.543 3.838 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCCC4)c3Cl)C2)cc1 261158046 QHSUKZLYGNXMCN-OXJNMPFZSA-N 443.979 3.975 0 1 IHAF N=c1[nH]c2nc(-c3ccc(C(F)(F)F)cc3I)nc-2c(Cl)[nH]1 587178924 OKIHLIADGLOXLM-UHFFFAOYSA-N 439.566 3.661 0 1 IHAF O=C(c1ccccc1)c1ccc2nc(-c3nccnc3I)[nH]c2c1 587186376 JSGLMAASOZZFDE-UHFFFAOYSA-N 426.217 3.856 0 1 IHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238840 GOUXGCRWCJFBSJ-XBCBRRGRSA-N 429.517 3.905 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(O)c1I)[C@@H](C2)C3=O 587427930 LXLXSWIOVJMFTO-VOJFVSQTSA-N 438.217 3.503 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587793257 NBLIBGKIDYRURO-CWTRNNRKSA-N 432.330 3.670 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)N[C@@H](C)Cc1ccc(F)c(Br)c13 587796569 POLMDEVFRCZLFM-SDZQGVHZSA-N 439.369 3.659 0 1 IHAF O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)NCCOc1ccc2oc(=O)ccc2c1 1772617697 HREFIMOFGJMXJB-FQEVSTJZSA-N 442.471 3.508 0 1 IHAF COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=N)[C@@](C)(F)CC3(F)F)c2)c(C)n1 1772638038 QIJVGCAOVFBXFY-RBUKOAKNSA-N 439.413 3.734 0 1 IHAF COCCN1C(=O)[C@H]2C[C@@H](CN2Cc2ccc(OC(F)(F)F)cc2)Oc2ccccc21 2356614578 ZHKLDWFLJUQCLR-PKOBYXMFSA-N 436.430 3.600 0 1 IHAF Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2C)c1 13814352 LWSQZIXXVLNUNW-AUUYWEPGSA-N 442.313 3.965 0 3 IHAF aggregator Cc1ccccc1-c1cc(C(=O)NCc2ccco2)n(C[C@@H]2CC(c3cccnc3)=NO2)n1 36387838 LLDLRINVFJPWBW-FQEVSTJZSA-N 441.491 3.970 0 3 IHAF O=C(NCC[C@H]1CN(S(=O)(=O)C(F)(F)F)c2ccccc21)OCc1ccccc1 1859775 NARQDPVFRIMABC-HNNXBMFYSA-N 428.432 3.756 0 1 IHAF CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C)C1 12206772 ZOYFVWJBEWJJOS-GOSISDBHSA-N 448.596 3.800 0 1 IHAF Cc1c(C(=O)c2ccc3ncccc3c2)c2cccc3c2n1[C@@H](CN1CCOCC1)CO3 13447505 WRLPSBZHEHEJOV-FQEVSTJZSA-N 427.504 3.995 0 1 IHAF Nc1nc(=S)[nH]c2c1[C@@H](c1ccc(N3CCCCC3)cc1)c1c([nH]c(=S)[nH]c1=O)N2 40411577 JBJVQMPGIMNLQM-GFCCVEGCSA-N 439.570 3.695 0 1 IHAF CC(C)(C)c1ccc2c(c1)/C(=C/NCc1cc(=O)c(-c3ccccc3)c[nH]1)C(=O)NC2=O 40918282 SINBAVMVYAQOKD-HMAPJEAMSA-N 427.504 3.740 0 1 IHAF Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 64453602 DIXLXWYPQBANIT-UHFFFAOYSA-N 436.899 3.537 0 1 IHAF CC(C)Cc1nc2c(NCCc3ccccc3F)ncnc2n1CCCN1CCCC1=O 82180891 SFRNWYPHQIBSQY-UHFFFAOYSA-N 438.551 3.831 0 1 IHAF O=C(c1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2nccc(Cl)c12 113518297 UGHOYILAXQCULM-UHFFFAOYSA-N 448.838 3.921 0 1 IHAF CS(=O)(=O)Nc1cc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)ccc1Cl 114336301 UVIWSVMESNYYMT-QGZVFWFLSA-N 433.965 3.664 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21N=C(N)N(C)C1=O 140521975 AISRNMUSGDFNIM-VZTJNBFISA-N 448.954 3.992 0 1 IHAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 166140701 PILDZWLLMBHVDL-WXFUMESZSA-N 428.536 3.550 0 1 IHAF Cc1ccnc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c1 167208213 DFAAUAHGWIFNSC-RTBURBONSA-N 431.515 3.811 0 1 IHAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 205473220 HWJZREMJMSSZCC-PSNDRKBRSA-N 432.564 3.882 0 1 IHAF O=C1NC[C@H](CCO)n2c1cc(-c1cccc(OC(F)(F)F)c1)c2-c1ccc(CO)cc1 207208215 XLKGJWHZQCXAIX-KRWDZBQOSA-N 446.425 3.880 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253820021 ZTBMQQJACTZZDN-QEPISPEBSA-N 429.516 3.520 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)cncc4[nH]3)cc2)cc1 586944790 VXHCXISFDUCYAP-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(C(=O)OC)nc4[nH]3)cc2)cc1F 587147727 QWOXPXPGGAOESW-UHFFFAOYSA-N 432.455 3.891 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)C/C1=C/N(C)C)[C@@H](C2)C3=O 587435389 GBTWZRMHIWKHDK-DSFBAZMQSA-N 448.519 3.669 0 1 IHAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547032 KVDKUUXSBNINHR-YOEHRIQHSA-N 432.297 3.853 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1OC(F)F 653676039 XJXQQLNRJAJKHY-YERCRUGSSA-N 429.471 3.603 0 1 IHAF COc1cc2c(cc1OC)[C@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)C(=O)N2 962958910 PROKYZOSZMDTEQ-JOCHJYFZSA-N 448.441 3.570 0 1 IHAF CC1=CC[C@@H]2C(C(C)C)=C(O)C(=O)O[C@]2(C)CCC(C)=C2OC(=O)[C@@H]3[C@@H]2[C@H]1O[C@]3(C)O 2356616625 ZYNQCKBOMKMPRM-ORSJRXFVSA-N 432.513 3.687 0 1 IHAF CC[C@H](C)[C@@H](NC)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 2356785103 RLUNJAZGVBZWOS-MGPLVRAMSA-N 445.199 3.986 0 1 IHAF COc1ccc(N2C(=S)N[C@@H]3c4cc(Cl)ccc4O[C@@]2(C)[C@@H]3C(=O)N(C)C)cc1 2963010 VEBAWMVXUXDVKE-UEXGIBASSA-N 431.945 3.597 0 1 IHAF Cc1ccc(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 8593330 YTRFADXQRYPGTG-UHFFFAOYSA-N 443.551 3.647 0 1 IHAF Cc1cc(=O)n(CC(=O)N2CCCc3ccccc32)c2c1c(C)nn2-c1cccc(F)c1 8604730 DLEPIUFTMPEUJT-UHFFFAOYSA-N 430.483 3.923 0 1 IHAF CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCc3ccccc3Br)cc21 8609703 LUSVDBXEXXYYLD-SFHVURJKSA-N 428.330 3.714 0 1 IHAF CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NC[C@@H]3CCCO3)cnc21 12360846 IIJWWYFKEQWSRO-HNNXBMFYSA-N 443.935 3.634 0 1 IHAF COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)Cc4ccccc4)[C@@H]3C[C@@H]21 27769801 OHFFNOPRBXAFDC-HUVFLSCGSA-N 426.582 3.609 0 1 IHAF O=C1Nc2cccnc2N(C(=O)CN2CCCC[C@H]2CN2CCCCC2)c2ccccc21 29416673 CYFPJXMZQJRQQU-IBGZPJMESA-N 433.556 3.652 0 1 IHAF COc1ccc(OC)c(CCNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)c1 82068463 MGZUOOVDNKYANK-UHFFFAOYSA-N 436.512 3.777 0 1 IHAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO 95878819 KVGREMBJHWKQAV-RJWMVNQGSA-N 431.511 3.831 0 1 IHAF Cc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c4ccccc4nc-3c2O)cc1 100705364 SQPCMIKIDNLAKJ-QGZVFWFLSA-N 448.548 3.927 0 1 IHAF O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1c[nH]c2ccccc12 103297671 KWTGONUBRLGXTE-UHFFFAOYSA-N 438.547 3.848 0 1 IHAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1 169722980 RZYLJOHAJJPDHK-SZMVWBNQSA-N 444.326 3.983 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)cc2)o1 218233076 HIUAGIMKSPVCLG-YWPYICTPSA-N 429.864 3.664 0 1 IHAF COc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(O/C=C\[C@@H](C)C(=O)O)c1C(=O)O 238788448 YQNKIXXARYJTMX-GQYWMQPJSA-N 434.828 3.905 0 1 IHAF CN(C)CCn1c(=O)sc2cc(S(=O)(=O)Nc3cccc4ccccc34)ccc21 299857375 CRWPIRQRZJFUMF-UHFFFAOYSA-N 427.551 3.579 0 1 IHAF CN(C)CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21 299869353 UMHMJORQURLNGW-UHFFFAOYSA-N 427.551 3.579 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299877455 HIDKPFBJHOIWPJ-SXSPYAJSSA-N 430.589 3.631 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2 299883149 QVWREUAHNLPDHG-JUJCYFNDSA-N 441.480 3.820 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ccc(C(F)(F)F)cn1)C2 473170587 AORXOPBYJPVESQ-ZVZYQTTQSA-N 428.418 3.539 0 1 IHAF CC1(C)[C@H]2CC[C@]1(CS(N)(=O)=O)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O 586993345 GMKPMNURKLCXCK-BSEYFRJRSA-N 434.517 3.595 0 1 IHAF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587197994 CUUWLGGEQTYXJO-UHFFFAOYSA-N 441.535 3.921 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C2CN3CCN(C2)CC1(Cc1ccccc1)C3 587480776 FMXMYVCQHRORQB-LTVJGXQLSA-N 432.564 3.539 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775899 AIUXTMUETLIFOB-RKFVTTHHSA-N 433.321 3.887 0 1 IHAF COC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798498 YJEWMSBQAYLWPX-PRWKNARSSA-N 438.293 3.772 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587841584 RJBKEABALQKVIR-VOJFVSQTSA-N 427.339 3.757 0 1 IHAF COc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4CCCC[C@@H]4C)C3)sc2c1 621441607 FAJWIBQKXRYRFW-ROUUACIJSA-N 430.618 3.902 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23NCCc2cc(C)c(F)cc23)cc1 962148704 UJOAEPZIKIKARB-JWQCQUIFSA-N 435.451 3.912 0 1 IHAF CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758482 UXANFPFGXQYDLD-CTNGQTDRSA-N 437.540 3.779 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4214939 BZDZVTSSRZLCRE-GOTSBHOMSA-N 429.561 3.838 0 1 IHAF CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1 13527365 MXFWGZWWOLYNTJ-UHFFFAOYSA-N 429.484 3.961 0 1 IHAF COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1 22933286 UHVQVIBBKZFOBO-XDFBZRTDSA-N 433.552 3.528 0 1 IHAF CCN(CC)CCOC(=O)[C@](C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1 29324146 WSSHBIZVZFEFDX-XMMPIXPASA-N 428.529 3.644 0 1 IHAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3cc4c(cc3O[C@H]1O2)OC(C)(C)C=C4 33832156 JVOZCNOWAZWOLM-UKILVPOCSA-N 436.460 3.972 0 1 IHAF biogenic CC(C)[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(C(C)C)c2=O)N1 82206533 RAFLSSNAMUUBMW-OAHLLOKOSA-N 426.439 3.552 0 1 IHAF COc1cccc(CN2[C@@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCCCC2)C3)c1 95796555 PFMWKVKHLLGSFC-LOSJGSFVSA-N 434.580 3.817 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1F)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 101102690 AGGRAAZXMDOZHP-QFKVYJATSA-N 443.968 3.745 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@]4(C)[C@H]3CC[C@]12C 103191542 VIEAYNHJEKMQJK-QKONGSNMSA-N 448.648 3.933 0 1 IHAF COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3C2=C(O)c2ccccc23)cc1OC 104093166 JQBMCBLKGNIXNA-OAQYLSRUSA-N 449.459 3.563 0 1 IHAF O=C(CO)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1ccc(Cl)cc1 117301882 LTDLKPSUHOEUCG-QQFNCUIESA-N 428.960 3.777 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCC(F)(F)C1 148313211 UAKLITDMWWPMJS-SJORKVTESA-N 436.524 3.995 0 1 IHAF O=C(c1ccccc1)[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359867 ZTBMQQJACTZZDN-UYYRHKNHSA-N 429.516 3.520 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCC[C@@H]4COc5ccccc5O4)ncc23)ccn1 219748095 YQWHZAUXSLOBHZ-MRXNPFEDSA-N 430.468 3.680 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4CC4)c3Cl)C2)cc1 221229650 RIERUWCQQSOLBA-IFXJQAMLSA-N 429.952 3.807 0 1 IHAF F[C@H]1CCNC[C@@H]1c1cccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)n1 224864202 XOPGEDRLDVPEFY-HOTGVXAUSA-N 445.424 3.656 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1 587008370 VAHQFUISKSYRNG-UHFFFAOYSA-N 448.346 3.719 0 1 IHAF CCOC(=O)CCOCCCOCCc1nc2cc(Cl)cc(Br)c2[nH]1 587566403 LCPGXUQLCADWHY-UHFFFAOYSA-N 433.730 3.898 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587791215 JIXMMYHDGXYTBC-BLVKFPJESA-N 432.330 3.670 0 1 IHAF O=C(c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1)N1CCN(CCO)CC1 587962062 QERCSWIGECFRNN-UHFFFAOYSA-N 440.547 3.571 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 962632334 IWCJETGSQBBOMM-HTAPYJJXSA-N 448.441 3.592 0 1 IHAF Cc1c(O)ccc2c1[C@@H]([C@](C)(CNC(=O)OC(C)(C)C)c1ccccc1)N[C@H](C(=O)O)C2 963489870 IKCMEDVUGXISDH-CTIGNXTNSA-N 440.540 3.823 0 1 IHAF O=C1NC(=S)N2C(=O)[C@H]3[C@H](C=C12)c1c(Cl)cc(Cl)cc1N3Cc1ccccc1 1772599505 HQQOEVDVJFXHMO-SJKOYZFVSA-N 430.316 3.607 0 1 IHAF CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)ccn2)cs1 1772637248 IHPYPBJBUYBYTR-UHFFFAOYSA-N 427.961 3.858 0 1 IHAF COc1ccc(C=CCOC(=O)C=Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC 2356420855 PUECXWNPTGYJMV-UHFFFAOYSA-N 440.448 3.824 0 1 IHAF O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N(c3ccccn3)c3ccccn3)ccc21 5983677 GECDLPZQMDQHHD-UHFFFAOYSA-N 441.468 3.832 0 3 IHAF O=C(CSc1nc2n(-c3cccc(Cl)c3)[nH]cc-2c(=O)n1)NCCC1=CCCCC1 103780517 CTPZVLVSEWDPGB-UHFFFAOYSA-N 443.960 3.813 0 3 IHAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)C1 767080 ZHKBRKLSHHBTBY-VWPQPMDRSA-N 435.524 3.904 0 1 IHAF CN(C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)[C@H]1CCOC1 12131503 CXNCBQNUZJLYAR-IBGZPJMESA-N 429.524 3.556 0 1 IHAF COc1cc(Nc2nc(-c3ccccc3)nc(N3CCN(C)CC3)n2)ccc1-c1cnco1 13445158 PDWFWBNOMJUEID-UHFFFAOYSA-N 443.511 3.698 0 1 IHAF CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC2)cc1 13523172 PDCJPFURXZYCSG-UHFFFAOYSA-N 448.592 3.850 0 1 IHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccn4)CC3)c(C(F)F)c21 27857414 PXGZEOHHKJIZKB-UHFFFAOYSA-N 446.429 3.518 0 1 IHAF Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2cccc(O)c2)c2ccccc2C)cc1 28890565 RNGREOFRUVXUQJ-UHFFFAOYSA-N 438.549 3.563 0 1 IHAF CCCCn1c2ncccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29050961 NEJFAMVNQNXGLG-UHFFFAOYSA-N 425.496 3.894 0 1 IHAF CC1=NN(C(=O)Nc2cccc(N(C)C)c2)C(C)=NN1C(=O)Nc1cccc(N(C)C)c1 40639365 JYXGIOHSDHFDSP-UHFFFAOYSA-N 436.520 3.867 0 1 IHAF O[C@@H](CNCCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1 42989689 ZTNCARCECVHGLT-QHCPKHFHSA-N 435.593 3.745 0 1 IHAF CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@H]1CNCCO1 45505875 RVASAZVCHKJYMY-MOPGFXCFSA-N 439.293 3.798 0 1 IHAF COc1cc(OC)c([C@@H]2C=C(c3cc(OC)c(OC)c(OC)c3)NC(S)=N2)c(OC)c1 58528841 AFMDJYCRBPWVMS-HNNXBMFYSA-N 446.525 3.709 0 1 IHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C 95687615 XMDJCMUZYGSESQ-PNCHPQGNSA-N 445.604 3.641 0 1 IHAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904740 GTALSDQXGGEWEF-DSNGMDLFSA-N 442.515 3.797 0 1 IHAF COc1cc(C(=O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 100618851 NREAKTYMELBCOQ-QFMRLBMFSA-N 428.492 3.847 0 1 IHAF CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(c2ccc(-c3cnn(C)c3)cc2F)CC1 103225282 JDWIIAKYRZTKOX-VWLOTQADSA-N 449.574 3.958 0 1 IHAF Cc1ccc(COc2cnn(-c3ccc4c5c(n(C)c4c3)C[C@H]3CCC[C@@H]5N3)c(=O)c2)cn1 113219026 ZYAULWFPFXHJPZ-GCJKJVERSA-N 441.535 3.746 0 1 IHAF COc1ccc(-c2cc3ncccc3c(O[C@H]([C@H]3CNC(=O)C3)C(F)(F)F)n2)cc1OC 141917008 PZLPEKLPBWHIEV-ZUOKHONESA-N 447.413 3.760 0 1 IHAF Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1 207210401 URAXCWFVAVIVON-UHFFFAOYSA-N 438.764 3.921 0 1 IHAF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 207618060 QUIQOCPVVLSGIC-UHFFFAOYSA-N 448.531 3.800 0 1 IHAF Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 218676929 LPZBVVARVJQTAW-UHFFFAOYSA-N 445.424 3.873 0 1 IHAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1F 586944819 WWMZVFIHSYJZMA-UHFFFAOYSA-N 431.514 3.960 0 1 IHAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2cc(C(=O)O)nn12 587346716 MXQNTYQHNGZACG-ZJSXRUAMSA-N 447.422 3.855 0 1 IHAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587422271 SOZNFNBOQYWLCZ-IVZQSRNASA-N 428.387 3.813 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(OCC)cc1)CC2=O 587479251 MJPUZMNJOPXDKF-DEOSSOPVSA-N 426.465 3.736 0 1 IHAF O=C1C[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1Cc1ccccc1 587660644 ILGVTHJQVJXBAL-LJQANCHMSA-N 441.462 3.892 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cnn(CC)c3)c(=O)c3ccccc23)cc1OCC 587668387 ABBRKSTVQKTQED-UHFFFAOYSA-N 432.480 3.766 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846420 DNIVAJHCOWXBSJ-BUXKBTBVSA-N 442.350 3.632 0 1 IHAF CCc1nnc(-c2ccc([C@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2)o1 962625524 CRTQJZJMRNTMOP-SJLPKXTDSA-N 433.386 3.886 0 1 IHAF O=C(NCCCN1CCOCC1)c1csc(=Nc2cc(Cl)c(Cl)c(Cl)c2)[nH]1 1857578384 BOXRUCDWRRYSPV-UHFFFAOYSA-N 449.791 3.721 0 1 IHAF Cc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2S(=O)(=O)NC(=O)c2cccs2)cc1 1857768932 UAPYWUGYPWPUFC-WOJBJXKFSA-N 426.519 3.661 0 1 IHAF COC1=C(OC)[C@H](OC)[C@@H]2C(=C1)[C@H]1O[C@@H](c3cc(OC)c(OC)c(OC)c32)[C@@H](C)[C@@H]1C 2356424737 TWEHALYYGHWEJS-AYUNJHGZSA-N 432.513 3.981 0 1 IHAF COc1cccc(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)c1 4733217 UWHFKZIYVWZHTH-DHIUTWEWSA-N 447.491 3.657 0 3 IHAF O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055167 XQWSPJGXWBUZAC-GGAORHGYSA-N 438.911 3.710 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153609 ODTQUJWWEVJRQO-CVJWPJSTSA-N 444.531 3.897 0 1 IHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)Cn2cnc(Cl)c2Cl)C(=O)O)cc1 13445264 ZLVZNYKWLIVBID-INIZCTEOSA-N 448.306 3.678 0 1 IHAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(F)cc3)C1)CC2 13558932 LWPSPSIHFAFIMX-HXUWFJFHSA-N 442.531 3.775 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561163 UIVKNRTZXOCUIF-GKPMHQBJSA-N 448.412 3.546 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cncc2ccccc12 26270729 UXSUYSVWJGSWPS-ZODMCCGTSA-N 447.579 3.735 0 1 IHAF CCOC(=O)N[C@H]1CCC2=C[C@H](OC)[C@H](OC)C(OC)=C2c2ccc(SC)c(=O)cc21 27718551 JWXIPWUXQJTWND-MDKPJZGXSA-N 447.553 3.677 0 1 IHAF C[C@H]1CCc2c(N3CCC(OC(=O)C(C)(C)C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 28468772 LCIPCDFXTLRRKZ-ZDUSSCGKSA-N 444.503 3.904 0 1 IHAF CN(C)NC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 40394836 XIYSICLOFPYCTK-UHFFFAOYSA-N 436.903 3.631 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1 72178477 RYLCUNCELZSHEO-GOSISDBHSA-N 446.479 3.965 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224862 QLVPIBHXPCSQDU-WTNASJBWSA-N 447.597 3.917 0 1 IHAF CC[C@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1C1CCN(C)CC1 88345795 GBEHAXIZDMYNCN-SFHVURJKSA-N 431.544 3.806 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893898 UCWPNXWHLCWKEL-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF CC(=O)O[C@H]1C[C@]23[C@@H](OC(C)=O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)[C@@H]43 197361139 WUXXMWMMHKWOFF-KBCFDLALSA-N 434.529 3.586 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 586927039 SRLOSSRYPKQNSK-UHFFFAOYSA-N 447.385 3.831 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339948 RGTBREVQRLOQKR-RCZVLFRGSA-N 449.434 3.703 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587399622 LCZVUNICHOOKAB-YZYNAAERSA-N 434.536 3.757 0 1 IHAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570490 IZGJIZNGEIVFOT-JGGGODFGSA-N 425.481 3.901 0 1 IHAF CS(=O)(=O)c1cc(F)ccc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655561 NCJORHOQDPEFIL-UHFFFAOYSA-N 430.407 3.874 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778252 LWTLOYQROFEKNV-CHNSCGDPSA-N 445.288 3.926 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587836638 WVEDAWRPUMCWLJ-XUSGNXJCSA-N 434.305 3.864 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)NC2(CC2)Cc2ccc(Br)cc21 961614238 JPWIBAXKDDEBCO-QFIPXVFZSA-N 428.326 3.812 0 1 IHAF Cc1ccc(N2N=C(C(=O)O)[C@]3(CC2=O)NCCc2cc(-c4ccccc4)ccc23)cc1 962664854 HVFIKFXPNUGQIZ-AREMUKBSSA-N 425.488 3.881 0 1 IHAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3CCC(=O)O)CC2)cc1 1772588795 KNYHEFOHOZZIHG-UHFFFAOYSA-N 447.553 3.723 0 1 IHAF CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4nnc(C)o4)c(C)c23)C1=O 1772613095 LLIFNGFIYSQMIF-UHFFFAOYSA-N 438.494 3.729 0 1 IHAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(COC3CCCC3)sc21 1857553546 LYFXVVDSBFQQTF-UHFFFAOYSA-N 442.581 3.881 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2cc(OCc3n[nH]c(=N)o3)cc3c2[nH]c2ccccc23)cc1 1857584548 CGSSIHPNNBNVSH-UHFFFAOYSA-N 449.492 3.805 0 1 IHAF COc1ccc2c(OCc3nnc4sc(-c5ccc6nc[nH]c6c5)nn34)ccnc2c1 1857629486 CXKQYZYVQVBLJU-UHFFFAOYSA-N 429.465 3.865 0 1 IHAF Cc1sc(-c2ccccc2C(=O)NCCO)cc1C(=O)Nc1nc2c(s1)CCC2 1857770318 NQLCKYNDTYGWSI-UHFFFAOYSA-N 427.551 3.643 0 1 IHAF CC1(C)CCc2c(ccc([C@@H](O)CC(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)c2O)O1 2356444526 YNBZFDBSBQCJNU-HTAPYJJXSA-N 442.508 3.582 0 1 IHAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)CC(=O)[C@H]21 2356456889 UQCZNPMQMPHNTQ-ZCPBNHMESA-N 430.585 3.914 0 1 IHAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356541678 GDFVLFBHNREYBP-KQCONDELSA-N 448.644 3.735 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356640980 AEDBOXCTQDATMF-TVDZXGBVSA-N 446.628 3.944 0 1 IHAF Cc1cccc(NC(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2COCCO2)c1 13150737 USJIETSKBBSFLM-JOCHJYFZSA-N 435.524 3.903 0 3 IHAF COC(=O)[C@]1(Sc2ccc(OC)cc2)CC(=O)N[C@@H]1c1ccc(OC(C)C)c(OC)c1 206021479 KILAQKDMKXSZOE-GGAORHGYSA-N 445.537 3.756 0 3 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 4201252 JXRHADDARRIUML-YJKRGYCXSA-N 449.595 3.782 0 1 IHAF COc1ccc(-n2nc(C(=O)Nc3ccccc3OC)c3ccccc3c2=O)c(OC)c1 8662554 AFBGPVIORRVKNO-UHFFFAOYSA-N 431.448 3.664 0 1 IHAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nc(C)no4)c(C(C)C)c23)c(F)cc1F 13645300 PFPXVMRFOYULPT-UHFFFAOYSA-N 443.414 3.524 0 1 IHAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccccc1S)CC(C)C 13888804 DKYCKWKKKJFMCV-CTNGQTDRSA-N 428.598 3.662 0 1 IHAF CC(C)C[C@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032834 JFSKLJMGGBKSBF-CJFMBICVSA-N 436.556 3.677 0 1 IHAF biogenic COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCOCC1 28819864 IMWLRARKGKMHRF-UHFFFAOYSA-N 437.323 3.873 0 1 IHAF COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12 29134624 PGINJTUIQUFAPP-UHFFFAOYSA-N 433.464 3.969 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21 49073033 HXNCWXPBJHJBEB-QEFMBMMRSA-N 437.543 3.853 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OC[C@H]3CCCN3C)co2)cc1 82069211 XEWVXEAFYXIAMN-FGZHOGPDSA-N 447.535 3.629 0 1 IHAF CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)cn1 84596735 HPPAKEIARRFUBB-UHFFFAOYSA-N 433.468 3.837 0 1 IHAF F[C@]1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1 84651871 GEJRQPROBMDGHW-JOCHJYFZSA-N 430.597 3.853 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95866358 YAIRICJOSHUVPF-GSLIJJQTSA-N 434.486 3.803 0 1 IHAF O=C(Nc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893341 XSBZTJYKUAEBKF-ZLNRFVROSA-N 431.467 3.847 0 1 IHAF CC(C)(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101037177 NKWIMCBPGHUOKU-UHFFFAOYSA-N 425.510 3.704 0 1 IHAF COc1ccc(/C=N/NC(=O)CCn2cc(CN(C)C)c3c(Cl)cccc32)cc1OC 115597175 DOSXBGRNUKUVKL-DHRITJCHSA-N 442.947 3.914 0 1 IHAF COc1cnc2c(Nc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)nccc2c1 220652994 VPFIYZIAYWHRCU-CMPZQBNXSA-N 429.402 3.715 0 1 IHAF O=c1n(Cc2nc3ccc(C(F)(F)F)cn3c2CCCCO)c2cnccc2n1C1CC1 299852958 ZYYOGOQHJWEBOL-UHFFFAOYSA-N 445.445 3.563 0 1 IHAF CC(C)C[C@H](O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586901041 NBKAREAIADRQSK-INIZCTEOSA-N 446.490 3.565 0 1 IHAF O=S(=O)(O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966505 OULZDLOAQJOJAY-UHFFFAOYSA-N 441.538 3.619 0 1 IHAF CC1=C(c2ccc3nc([C@@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c3c2)NNC(=O)C1 587168143 SWQJJFNECUUTDK-IBGZPJMESA-N 434.475 3.827 0 1 IHAF CCOC(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587183971 MNGVFWFAHRGQJX-CQSZACIVSA-N 435.265 3.587 0 1 IHAF CCCCN(CCCC)c1ccc(-c2nn(C(=S)NN)c(=O)c3ccccc23)c(O)c1 587665288 KJPSBRVVWXYREU-UHFFFAOYSA-N 439.585 3.772 0 1 IHAF CN1CCN(c2nc(Cl)cc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 653861078 QPGYHOMZLITPOY-UHFFFAOYSA-N 446.386 3.998 0 1 IHAF COc1cc(N(Cc2c(F)ccc(C)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772593653 XCUVHFCZRLXWDA-HOTGVXAUSA-N 430.451 3.997 0 1 IHAF O=C(NN1C(=O)CCS[C@H]1c1ccccc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772615705 SUXQDJJENNETEQ-FQEVSTJZSA-N 447.438 3.856 0 1 IHAF O=S(=O)(NCCNC/C=C/c1ccc(-c2cccnc2)cc1)c1cccc2cnccc12 1857594952 MYDOILJRZNGJLE-DUXPYHPUSA-N 444.560 3.878 0 1 IHAF N=c1c2c([nH]c3cc(-c4cncnc4)ccc13)CC[C@@H](C(=O)NCCCc1ccccc1)C2 1857760628 QSAIYXTWZROLFQ-HXUWFJFHSA-N 437.547 3.958 0 1 IHAF CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)[C@@H](O)C3)OC[C@@H](c1ccc(O)cc1O)C2=O 2356724866 BRUYGNJHBJDSRU-HKUYNNGSSA-N 440.492 3.745 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H]1[C@@](C)(C1CCCC1)CC[C@H]2O 2356776002 SLFCXGWXNCKDSW-BEYKGBMJSA-N 448.600 3.926 0 1 IHAF CS(=O)(=O)Nc1cccc(NC(=O)c2cccc3c(-c4cccc(C(N)=O)c4)coc23)c1 61903132 AGHSZCLKXBSJEX-UHFFFAOYSA-N 449.488 3.823 0 3 IHAF CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)CC1 5807583 DYRURHSQYPSIJP-FQEVSTJZSA-N 428.621 3.974 0 1 IHAF N=C(N)c1ccc(COc2ccc3c(c2)CCN([C@@H](CC(=O)O)c2ccccc2)C3=O)cc1 26574319 LJTHACNOIKFRMZ-QHCPKHFHSA-N 443.503 3.764 0 1 IHAF Cc1nn(C)c(NC(=O)CN2CCC(c3ccccc3)CC2)c1C(=O)c1ccccc1F 29391315 QITWTZRRCXYKIR-UHFFFAOYSA-N 434.515 3.917 0 1 IHAF CCCOc1nc2ccccn2c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29489601 BINGVFULRMHNBF-UHFFFAOYSA-N 438.491 3.921 0 1 IHAF CNC(C)(C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34946195 JJXVSVJEJSJYPS-LLVKDONJSA-N 446.548 3.624 0 1 IHAF COc1cccc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(Cl)cc2)c1 43152960 OHSVQJHDWGCWSO-UHFFFAOYSA-N 446.931 3.561 0 1 IHAF O=C(CCC(=O)c1ccccc1)Nc1cc(Cc2nnc(O)c3c2NCCC3)ccc1F 84688857 RQZUSZLWRTUSLR-UHFFFAOYSA-N 434.471 3.872 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95795404 DSZQZOFAUISKMN-AKFKNWHVSA-N 435.499 3.596 0 1 IHAF CCc1nc(Cl)c([C@@H]2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCc2ccccc2)[nH]1 103287043 DACSMGZMYHSVSW-GOSISDBHSA-N 429.904 3.777 0 1 IHAF O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2ccc(N3CCCNCC3)nc2[nH]1 113144595 ZORNFEJUOXUUQB-UHFFFAOYSA-N 449.518 3.599 0 1 IHAF COc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1 114345070 XZEFTYTUTILRTG-UHFFFAOYSA-N 445.454 3.741 0 1 IHAF CCN(CC)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 169688240 ICROROLWTFDWNZ-YADHBBJMSA-N 433.508 3.511 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)C(Cl)(c1ccccc1)c1ccccc1)N2C 195357733 CBJOUDDJDVEZLS-BURNTYAHSA-N 427.928 3.737 0 1 IHAF Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCCC2)c(=O)[nH]1 216237145 GHQYFCSBPMVBAC-UHFFFAOYSA-N 444.333 3.544 0 1 IHAF Cc1cc(N2C(=O)c3nn(C4COC4)c(C)c3[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261087793 CWZBKMRDRUFOGI-NRFANRHFSA-N 448.914 3.826 0 1 IHAF COc1cccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 261091026 DMKLSHNBOHVWGI-UHFFFAOYSA-N 446.551 3.761 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OC[C@H]2CC[C@@H](C(F)(F)F)CC2)cc1F 261153886 PNBGEHIKRCJVCN-AOOOYVTPSA-N 431.835 3.916 0 1 IHAF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1F 587144335 MCKGSCZAIAWFPX-UHFFFAOYSA-N 426.425 3.855 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)CC2=O 587469521 IZINDNGSXYKNGY-HJPURHCSSA-N 439.508 3.725 0 1 IHAF CCOCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587587169 LJDIYGRRBJXGJS-OFVILXPXSA-N 431.444 3.632 0 1 IHAF CCOc1ccc(-c2nn(C(=O)N=c3cc[nH]cc3)c(=O)c3ccccc23)cc1OCC 587668526 CVEIGECSXASERR-UHFFFAOYSA-N 430.464 3.758 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(N)=O)(c2ccc(Br)cc2)N1 587682951 SSNYQDMYDIDQNJ-XYZCENFISA-N 442.126 3.614 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1 653807573 SITHPEJPTOZHIX-QGZVFWFLSA-N 443.577 3.805 0 1 IHAF COc1ccc(Br)nc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675543 XDORWJOTPBKVHG-GHTZIAJQSA-N 442.313 3.589 0 1 IHAF NC(=O)C1CCC(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1 1857544352 SQAVFBMALIMUKC-UHFFFAOYSA-N 427.552 3.856 0 1 IHAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356635449 YXBRLQISXRFFAJ-BDTNDASRSA-N 437.588 3.726 0 1 IHAF O=C(NC1CCCC1)c1cccc2c1C(=O)c1ccc(N3CCCCC3)cc1S2(=O)=O 36389426 XWGKLKFLDYMMKR-UHFFFAOYSA-N 438.549 3.727 0 3 IHAF CCOC(=O)c1nc2cc(F)c(F)cc2nc1NCc1cc(OC)c(OC)c(OC)c1 1860291 NJVPTCILVNLDPI-UHFFFAOYSA-N 433.411 3.723 0 1 IHAF CC(C)(C)NCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 3788151 OXODAKHTGLLQML-NRFANRHFSA-N 428.529 3.766 0 1 IHAF CN(C)C(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 4076752 PCIZLGJFKHFPHW-IEBWSBKVSA-N 434.309 3.834 0 1 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296214 QWRJNKDUXJPMIS-UMXIMWEHSA-N 446.503 3.645 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502492 SOAAQDRMUAREJG-BSZDSBDLSA-N 438.605 3.860 0 1 IHAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccccc2)CC1 40956154 TZJJVQXVQDGNPM-UHFFFAOYSA-N 442.494 3.615 0 1 IHAF COc1ccc([C@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1 45303001 ZCIKGBCJLICADP-AREMUKBSSA-N 449.526 3.680 0 1 IHAF CCOc1ncccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 45334750 KEUICHJCCLNBKT-NRFANRHFSA-N 432.524 3.963 0 1 IHAF CC[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207583 MAVWXARXHOMGGQ-AWEZNQCLSA-N 435.311 3.774 0 1 IHAF Cc1ccc(NC(=O)Nc2ccc(-c3noc(C(=O)N[C@H](C(=O)O)C(C)C)n3)cc2)cc1 84668537 UUKDFTOCHBMUSG-KRWDZBQOSA-N 437.456 3.528 0 1 IHAF CC(C)(C)NC(=O)NCCN1CCC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 95587116 OVWZOKIZJAFDHH-CQSZACIVSA-N 429.392 3.533 0 1 IHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95688644 VAJTWMVZCANAHM-IXFSTUDKSA-N 445.604 3.641 0 1 IHAF COc1nc2ccc(Br)cc2c2c1[C@@](C)(OC[C@H](O)CN)c1ccccc1-2 96907743 WTMZOCSBOLEFIS-ASSNKEHSSA-N 429.314 3.586 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 102223053 NJZQHRULNYNEOM-ZFGGDYGUSA-N 436.485 3.957 0 1 IHAF Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252151 OKIOQHRDFOXEBF-DZCCDHAISA-N 448.592 3.791 0 1 IHAF CCOC(=O)/C=C/c1cc(OC)c(O)c(/C(=C/c2ccc(O)c(OC)c2)C(=O)OCC)c1 103265897 ZXDNUJOKAWUSMV-BLPDYOKRSA-N 442.464 3.795 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc3c2cnn3CC(F)(F)F)nc1 142237222 AMMKRLXQCYUPAB-UHFFFAOYSA-N 440.429 3.997 0 1 IHAF C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]ncc23)c1 146947103 AJRUCFATZODVHW-UHFFFAOYSA-N 441.495 3.725 0 1 IHAF Cc1ccnc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 167207992 DFAAUAHGWIFNSC-KDURUIRLSA-N 431.515 3.811 0 1 IHAF C[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 169317754 VDRFPLUIQRTPGT-QSUXOIPUSA-N 441.483 3.672 0 1 IHAF O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)NC1CCCCC1 205074205 YRRILUJQAUDCJN-NRFANRHFSA-N 436.512 3.892 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3nccs3)c2)c1 205645905 ZGEVFIAJYRECKD-HXUWFJFHSA-N 445.548 3.783 0 1 IHAF CCOC(=O)c1nc(NC(=O)c2ccc(F)cc2)nc2nn(CCc3ccccc3)cc12 299863109 KQSCJZWDLXEZDH-UHFFFAOYSA-N 433.443 3.637 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(C(=N)N)cc3[nH]2)CC1 587091300 IKITWTBYQIFIQV-UHFFFAOYSA-N 441.454 3.652 0 1 IHAF O=C(NCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)c1cccc(C(F)(F)F)c1 587111589 MFQRKTLJUUPLSP-UHFFFAOYSA-N 442.191 3.972 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN1CCOCC1)(c1ccc(Br)cc1)O2 587370288 DQVQKKGVTULTBS-OAQYLSRUSA-N 431.330 3.533 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1N1CCOCC1)[C@@H](C2)C3=O 587414190 UMKXJCXGBGWBPZ-HRAATJIYSA-N 430.298 3.783 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)O 587792394 KSQGKIHNMCIPIK-YBTHPKLGSA-N 438.293 3.858 0 1 IHAF CCOC(=O)C1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587841302 MQOMJXXITQYVCU-WIUDPPPLSA-N 448.288 3.911 0 1 IHAF O=c1c(F)cn(Cc2nc3ccccc3n2Cc2ccccc2)c(=O)n1Cc1ccccc1 653823329 ZLUYUKJXLDKAPU-UHFFFAOYSA-N 440.478 3.644 0 1 IHAF CCCCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962697214 FUJBIWZIWJKTAP-UWJYYQICSA-N 436.405 3.834 0 1 IHAF CCOC(=O)C1=C(C(=O)OCC)[C@H]2CS[C@@H](CS1)N2Cc1ccc(Cl)cc1 1857543787 FRERURGVVBXILE-CABCVRRESA-N 427.975 3.711 0 1 IHAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ccncc23)cn1 1857615789 CTCXIMRQHNBIAS-UHFFFAOYSA-N 428.279 3.737 0 1 IHAF COc1cc(O)c([C@H](CC(=O)N2CCC(C)CC2)c2ccc3c(c2)OCO3)c(OC)c1 95582448 RVDDFWHDMUQVLX-GOSISDBHSA-N 427.497 3.919 0 3 IHAF COc1cc([C@@H]2Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O 1630826 FECLWLKPCOCFKF-GMAHTHKFSA-N 448.427 3.753 0 1 IHAF biogenic CN(C)C(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 4076765 PCIZLGJFKHFPHW-MJGOQNOKSA-N 434.309 3.834 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296296 VPBNZFDKJVNLQJ-IRLDBZIGSA-N 443.906 3.700 0 1 IHAF O=C1CCC[C@@]2(O)[C@@H]1[C@@H](c1cccc(Br)c1)NC(=O)N2Cc1ccccc1 8801773 WZFPULSDAOVPET-QKNQBKEWSA-N 429.314 3.773 0 1 IHAF COc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1 13478451 GNOMNPHKJGZYLN-IBGZPJMESA-N 435.517 3.755 0 1 IHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@@H](C)N1 13795987 DWBWXTWIPXEKRT-OKILXGFUSA-N 445.951 3.603 0 1 IHAF CCN(CC)C(=O)CCn1c(=O)c(-c2ccc(OC)cc2)cc2c(OC)cc(OC)cc21 26572741 KQLZYIAOSLOOPH-UHFFFAOYSA-N 438.524 3.953 0 1 IHAF COc1ccc(-c2nc(CCOc3ccc(C[C@@]4(C(=O)O)CCCO4)cn3)c(C)o2)cc1 34717803 HEIQVRRGXSCNIH-XMMPIXPASA-N 438.480 3.851 0 1 IHAF NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4cccc(Cl)c4)c3s2)cc1 40914034 LGNHZHXEPGBZSM-UHFFFAOYSA-N 432.918 3.874 0 1 IHAF NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Br)cc3)c(C(F)(F)F)n2)cc1 45389646 HWAPFDFOIKEYLL-UHFFFAOYSA-N 446.248 3.968 0 1 IHAF in-vivo CN1Cc2cc(C(C)(C)C)ccc2C(=O)N1c1cccc(-c2cc(C(N)=O)n(C)c2)c1CO 143571489 NYYYRFNECFROJS-UHFFFAOYSA-N 446.551 3.588 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1[C@]21N=C(N)N(C(C)C)C1=O 169700422 QDCFAECEEQJIMP-GJWKQQKWSA-N 425.573 3.758 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3CCC(OC)CC3)cc2OC)ncc1C(F)(F)F 169705182 QHKPJMPQYNWQMF-UHFFFAOYSA-N 439.438 3.540 0 1 IHAF C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](O)C[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1 255209298 FJICWUQZALKVOT-NAAHGQHNSA-N 429.645 3.742 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 587042188 JHZHCAAMXLTDTJ-SFHVURJKSA-N 441.509 3.645 0 1 IHAF CN(CCc1nc2c(O)nc(S)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194108 LOLKFSCQUHNDQC-UHFFFAOYSA-N 447.520 3.771 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1 587204225 WMGDPRRRAOCOLH-ZDUSSCGKSA-N 436.237 3.907 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc4[nH]nc(I)c4c1)[C@@H](C2)C3=O 587429422 VATORIPBIAMWGV-YVEFUNNKSA-N 432.217 3.665 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]2C1 587474601 GIPOYUYINSITCB-OZZRLPORSA-N 445.512 3.779 0 1 IHAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532363 PUIPVGMJGKEXLP-DVECYGJZSA-N 439.533 3.553 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)OCO2 587612919 WOBTYYHZZBWJTP-QPPBQGQZSA-N 436.416 3.849 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774218 UELDBVPNPBTSPV-ODXCJYRJSA-N 435.293 3.549 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCCN2CCOCC2)N1 587775111 QMOGLRLTUGMKAX-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF CN1CCN(c2ccn3c(C(=O)C(F)(F)F)cc(-c4cccc5nccn45)c3c2)CC1 653790991 ZOEBSPGCXJXKHC-UHFFFAOYSA-N 427.430 3.751 0 1 IHAF C=CN1CC[C@@H]([C@]2(c3ccc(OC)cc3)NCCc3cc4cccc(OC)c4nc32)C1=O 963064364 HIOKLVIIHOKZQD-RLWLMLJZSA-N 429.520 3.633 0 1 IHAF COC(=O)c1sc2ncc([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2c1C 963240776 ZLWXEYNQUPMCBL-RTBURBONSA-N 433.489 3.628 0 1 IHAF COc1ccc2c(c1)c(-c1cccc(S(=O)(=O)N(C)C)c1)c(C)n2C/C(F)=C/CN 1857547806 MMCWIOMFLQMOQR-YVLHZVERSA-N 431.533 3.688 0 1 IHAF O=C1NC(Cc2ccc(OCc3ccccc3)cc2)=N[C@H]2[C@@H]1N=CN2CCc1ccccc1 1857591601 IKJUANOJKUORDY-IZZNHLLZSA-N 438.531 3.618 0 1 IHAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356316810 RDSHXPNGFVOPFW-DWQJTFDBSA-N 441.934 3.626 0 1 IHAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356462716 BTXYRTCJOTWTPT-ZEVJAHDQSA-N 432.495 3.963 0 1 IHAF O=C1NC[C@H](Cc2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 95599208 PFMQWVOJIJPVSH-KRWDZBQOSA-N 444.375 3.836 0 3 IHAF CN(Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)Nc2cccc(O)c2)no1)c1ccccc1 12482805 IRFXMHVMKUHELA-OALUTQOASA-N 434.540 3.814 0 1 IHAF biogenic CC(=O)N1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(C5CCCC5)c4n3)cc2)CC1 13641511 NWFSVKZROQXYRI-UHFFFAOYSA-N 446.555 3.627 0 1 IHAF CC[C@@H](C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1 20443607 DHTBBVDURVYQAJ-LLVKDONJSA-N 429.516 3.947 0 1 IHAF CN(CCc1ccccc1)C(=O)CN1C=C(C(=O)O)[C@H]2C1=CC=C[C@H]2OCc1ccccc1 27209645 LPHFPMHARZGRJZ-RSXGOPAZSA-N 444.531 3.627 0 1 IHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)/C=C/c3ccccc3)C4)c2n1 28817521 SYRPJWAOPZQCPQ-BQHJZSHBSA-N 425.492 3.511 0 1 IHAF CCCN(CCC)C(=O)C1=C2c3ccccc3[C@@H]3C=CC=C(N=C1N1CCN(C)CC1)[C@@H]23 29341070 AFARUHBYSUPYBG-REWPJTCUSA-N 430.596 3.915 0 1 IHAF COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12 43011951 HJAMHEUHISNRJU-QGZVFWFLSA-N 436.511 3.620 0 1 IHAF CCCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccco1 82141801 YUQWAOPIARNOBL-UHFFFAOYSA-N 438.528 3.963 0 1 IHAF CCc1cnc(-c2cnc(NCCOC)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167310 ZJJZLRLTBFKMEV-UHFFFAOYSA-N 430.530 3.914 0 1 IHAF NC(=O)c1cc(NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592685 AXZRCVZJGPXIAA-UHFFFAOYSA-N 436.487 3.523 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 138050408 PBLXVDNSLUFVHF-NUVCCAMASA-N 446.628 3.944 0 1 IHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(CCO)c4)ccn23)c1 139836572 DIGMDWTZHTWCSI-UHFFFAOYSA-N 444.417 3.541 0 1 IHAF CS(=O)(=O)N1CCCCc2cc3c(-c4nnn[nH]4)c(-c4ccc(F)cc4)oc3cc21 144068817 HBYNVROWDDBBEU-UHFFFAOYSA-N 427.461 3.521 0 1 IHAF C[C@H]1C[C@H]2[C@@H](CF)SC(N)=N[C@@]2(c2cc(CNCC(F)(F)F)c(F)cc2F)CO1 148295491 DDPFTQRFQMKXNQ-BPCKDUPKSA-N 441.441 3.637 0 1 IHAF CO[C@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706695 SKTPSJMHJNSYMN-INIZCTEOSA-N 430.516 3.853 0 1 IHAF C/C=C(/C)C(=O)OC/C(=C/C)C(=O)OCc1ccn2c1[C@H](OC(=O)/C(C)=C\C)CC2=O 238766627 VXKPTNQYUZEGSH-HNKSUJSOSA-N 429.469 3.581 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 255211822 GDFVLFBHNREYBP-YEGVMXFDSA-N 448.644 3.735 0 1 IHAF O=C(OCC1CCN(C[C@H]2CC[C@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299822700 BDEZLCMWCGXDMA-OALUTQOASA-N 440.540 3.794 0 1 IHAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCC4CCC4)[C@@H](C2)N(C)CC[C@]315 473162761 KVLPYNXAQQTIDD-FGYBOQAASA-N 439.596 3.956 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCCO3 586934669 CPBYZQNRDPBFSV-OAHLLOKOSA-N 447.582 3.724 0 1 IHAF COc1cc(/C=C/c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)ccc1Br 586976011 AZJGSKYAWXRANF-WEVVVXLNSA-N 436.331 3.755 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587731153 KNJQHDVMHFDCTJ-NIVTXAMTSA-N 446.288 3.822 0 1 IHAF COc1cc(-c2ccccc2)c(OC)n1-c1nn(-c2ncccn2)cc1Br 587940257 NSLMZOHORBOXIQ-UHFFFAOYSA-N 426.274 3.900 0 1 IHAF C[C@@H]1CCc2cc(C(=O)N(C)Cc3cccnc3)ccc2N1C(=O)c1ccc(O)cc1O 653674054 KLQHYYHEUCEROZ-MRXNPFEDSA-N 431.492 3.747 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(CCCN(C(=O)c3ccccc3)CC2)N1 962625480 CMDDOZDFPDJHMK-DENIHFKCSA-N 448.441 3.706 0 1 IHAF CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC(C)C)C[C@@H]1C 1857753998 LLPZDFFDKXBSEA-HNNXBMFYSA-N 430.526 3.864 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NC2CCCCC2)C[C@H]1O 2356289804 ZUIWNJNBMHEDBR-FNAHDJPLSA-N 449.517 3.985 0 1 IHAF C[C@@H]1CN[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)C1 2356475869 SSDNUGHQUZHHEE-JZVAOLOBSA-N 432.693 3.938 0 1 IHAF CC[C@H](C)C1=N[C@@](C(=O)NC=Cc2c[nH]c3cc(Br)ccc23)(C(C)C)NC1=O 2356520883 BYSHQQIXWYAENH-ZSEKCTLFSA-N 445.361 3.987 0 1 IHAF COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cn4ccc(C)cc4n2)CCO3)C1 12030395 FXSJEDRLEILPCC-NRFANRHFSA-N 448.567 3.536 0 1 IHAF COc1ccc(-c2nc(N)n(C)c2Sc2c(-c3ccc(OC)cc3)nc(N)n2C)cc1 14676811 MFYQKLYRRCYHIK-UHFFFAOYSA-N 436.541 3.820 0 1 IHAF biogenic COc1ccc(-c2nc(C[S@@](=O)CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)cc1OC 15944335 RCMAAODXWJDDFR-ZORKABDVSA-N 448.585 3.857 0 1 IHAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1S)CC(C)C 26828610 DKYCKWKKKJFMCV-FPOVZHCZSA-N 428.598 3.662 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 27842256 STZRRWTYBOLMHZ-LHIMOPHOSA-N 430.548 3.948 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893502 HIPZOKMVEPYQHM-RJGXRXQPSA-N 431.467 3.847 0 1 IHAF COc1cc(-c2oc3c(OC)cc(OC)c(OC)c3c(=O)c2OC)cc(OC)c1OC 95911880 GXRYWFOWADTLRN-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF biogenic,in-vitro COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 100912919 CITPUJYNYUEWLI-KXNJJZQTSA-N 443.712 3.984 0 1 IHAF COCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100942116 MELFLAYACWQVEH-IHRKKFBRSA-N 440.540 3.678 0 1 IHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC[C@H]1CCCO1)C21CC1 168445931 IVRUXPYIWXKXHV-UJWQCDCRSA-N 445.357 3.511 0 1 IHAF CCn1cc(-c2cc3c(-c4ccc(C5CC5)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1 205261172 YRXJFWBWHWPJIZ-KRWDZBQOSA-N 428.544 3.708 0 1 IHAF Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1 299836077 GBGZYTCLRMLGKW-HSZRJFAPSA-N 449.484 3.852 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCO3)([C@H](O)c1ccc3c(c1)OCO3)O2 587407427 IIMGREKUQAZSJR-RPBOFIJWSA-N 447.443 3.629 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587599171 WHXBXVRVTNGFSK-URXFXBBRSA-N 436.416 3.957 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2C(=O)C(=O)O 587600843 BULSWSZDLYANQT-OSPKNPGGSA-N 436.460 3.819 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nc(OC)ncc3F)c(=O)c3ccccc23)c(O)c1 587667369 KKFXITPYBKUANS-UHFFFAOYSA-N 435.459 3.542 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753620 BHWJFOAOIDGTSC-GTJPDFRWSA-N 430.321 3.826 0 1 IHAF Cc1nnc(N2CCCC2)c(-c2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)c1C 587924017 ZBHQDKIRLDEBJS-UHFFFAOYSA-N 443.598 3.880 0 1 IHAF CC(C)n1cc([C@@]2(C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cn1 962660392 HEZKRPUKSTXNDZ-SFTDATJTSA-N 432.446 3.917 0 1 IHAF COC(=O)CC[C@]1(c2ccc(C)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707841 YPVIFPCAFCEJPU-GHTZIAJQSA-N 439.405 3.949 0 1 IHAF CCN1CCC[C@H]2CN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)ccc3F)C[C@H]21 1857614188 CFIPXNYLHIQJRA-GAJHUEQPSA-N 434.515 3.622 0 1 IHAF CC(=C[C@H](O)[C@H](O)[C@H](C)C1=CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3C(C(=O)O)=CC[C@@H]12)C(=O)O 2356496552 XHFDLHDZJBWKEA-YFICJQMHSA-N 432.557 3.795 0 1 IHAF COCCn1nnnc1[C@@H](c1ccccn1)N(CCc1ccccc1)Cc1cccs1 26439126 XCGUHXHQWPUCOL-JOCHJYFZSA-N 434.569 3.610 0 3 IHAF C[C@@H]1[C@@H](c2ccccc2)O[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700220 BPRFUAULRXUBAO-RSPLEMODSA-N 426.557 3.903 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 771994 VFTNGQJIZJUCOT-GJULWVSJSA-N 429.948 3.897 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4792865 RIPGXLYVQOWDBY-ZYKLXPEUSA-N 444.579 3.689 0 1 IHAF O=C(Nc1cccc(N2CCNC2=O)c1)[C@H]1CC12CCN(C(=O)CC1=CCCCC1)CC2 12100369 KBTJCRBZKFJIGL-OAQYLSRUSA-N 436.556 3.674 0 1 IHAF CCC[C@H](OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O 13379395 GKLOGZLMFMQARH-LURJTMIESA-N 446.917 3.883 0 1 IHAF biogenic O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)COc1cccc(Cl)c1 13805696 XECZBZWECQIBDA-LELZANKISA-N 428.953 3.643 0 1 IHAF in-vitro Cc1cc2c(cc1C)N(CCOc1ccc(/C=C3/SC(=O)NC3=O)cc1)[C@H](C)C(=O)N2 28369870 VHMHUWVZHMSMHC-RVZJCZPVSA-N 437.521 3.853 0 1 IHAF O=C(O)CCN1CCN(CCO[C@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 29320964 NGKXQZJVSCMBTK-JOCHJYFZSA-N 436.474 3.904 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1 40429199 RNRZZDOZBGNGSH-UHFFFAOYSA-N 432.499 3.689 0 1 IHAF O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)C2CCCCC2)CC1 40892820 PZVWBORSYNCEEB-UHFFFAOYSA-N 433.401 3.984 0 1 IHAF Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 42878283 SANDDFUOVBRLMZ-UHFFFAOYSA-N 445.972 3.797 0 1 IHAF COc1ccc(NC(=O)Cc2cccc(NC(=O)CC[C@@H]3CCCNC3)c2)cc1OC 45384153 IWHUGDMSMDVZOY-KRWDZBQOSA-N 425.529 3.603 0 1 IHAF Cc1cc(C)nc(O[C@H](C(=O)O)C(COC(=O)N(C)C)(c2ccccc2)c2ccccc2)n1 72170668 PCIQPAJVIYZMIJ-OAQYLSRUSA-N 449.507 3.610 0 1 IHAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144335 HRXYXIRFMLTVSA-UHFFFAOYSA-N 440.544 3.642 0 1 IHAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2C2CCCC2)cc1 82191304 BJXUTUWZBVYDLM-HNNXBMFYSA-N 435.528 3.897 0 1 IHAF COc1cccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)c1 96169892 KGHKUZHWSJNHSC-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF Cc1nc(NC(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 96271668 JQHCYQUHJQOVNX-UHFFFAOYSA-N 436.482 3.552 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3ccccc3)oc12 100272153 ODKWATDFHRGPCD-PMACEKPBSA-N 430.416 3.894 0 1 IHAF CS(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 101505832 MEEYWSYFAMXWHM-IYBDPMFKSA-N 434.433 3.614 0 1 IHAF CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1[C@@H]1[C@H]2CN(CC(F)(F)F)C[C@H]21 148067539 KWRYKENEGUJCJW-ATCWAGBWSA-N 431.409 3.917 0 1 IHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4cc[nH]c4c3)nc21 198722349 QVJAKNZSGPLMPU-UHFFFAOYSA-N 449.467 3.525 0 1 IHAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3cn[nH]c3c2)CC1)[C@H](C)c1ccccc1 204960705 JKVZBPGCEQZGAE-QGZVFWFLSA-N 440.569 3.573 0 1 IHAF COc1cc(Cl)ncc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 206096795 BFVWIFSAJGISNT-UHFFFAOYSA-N 427.873 3.550 0 1 IHAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@H](CNc4ccc(F)cc4)[C@H](CC[C@@H]21)[C@H]3O 299832779 VWMFYPKCULFESU-VQCJMPGPSA-N 443.559 3.586 0 1 IHAF CCS(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000447 KCFICXCOZTYLML-HNNXBMFYSA-N 447.358 3.843 0 1 IHAF COC(=O)c1ccnc2[nH]c([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc12 587030412 DPTIFBSNNXVFGT-VPMLRQHESA-N 429.527 3.871 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C)N2C(=O)CCC2=O)N1 587755942 BVGNXIIUKKPVQG-XDEPDNQISA-N 445.332 3.904 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)N[C@H](C)Cc2cc(Br)c(F)cc21 587775860 ULANMDMULOWDGX-MPBGBICISA-N 432.293 3.577 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587796033 ZNZWSZUARIFMNN-GTJPDFRWSA-N 428.305 3.841 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842280 UBOBFJDNDDMJTB-VVVCHXIZSA-N 447.757 3.687 0 1 IHAF C[C@@]1(C2CCN(CC(F)(F)F)CC2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962647952 VNCLSKVENQLHQS-YADHBBJMSA-N 435.490 3.823 0 1 IHAF CCOC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962918872 ABGSOLPGVBOPPA-GBXCKJPGSA-N 440.496 3.620 0 1 IHAF CC1(C)CC(Nc2nn[nH]n2)=C[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962955582 LFDKVQPEMLXBRD-OAQYLSRUSA-N 448.493 3.881 0 1 IHAF COc1cccc(-c2cc3c(c(OC[C@H]4CCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)c1 1772574444 KNOCUVABNXLVSX-SFHVURJKSA-N 436.552 3.824 0 1 IHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(-c3ccccc3)on2)CC[C@@H]1O 2356287338 HFJDFVJSWQCGGH-LEDOBFOHSA-N 437.496 3.623 0 1 IHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NC1CC1 2356311801 QGHTULVZBNTFNI-CCTQRRSZSA-N 446.638 3.956 0 1 IHAF CCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 34131629 ZYROTTRPQYCFRT-FQEVSTJZSA-N 430.482 3.528 0 3 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C 61711224 ZMYBKJCIHLGAGK-NGYIFUPDSA-N 426.520 3.890 0 3 IHAF Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2C(=O)N1CCc1ccc(O)cc1 95601650 QMNJUMWHJCRTNQ-QHCPKHFHSA-N 425.492 3.773 0 3 IHAF Cc1ncc(C(=O)O)c(N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)CC(C)C)n1 13832797 VNXLIKRRXSTBCZ-UHFFFAOYSA-N 443.511 3.993 0 1 IHAF COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)c(OC)c1OC 15271432 GNXIYGACTWSGIG-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF biogenic,in-vitro CNC[C@@]1(C)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27524727 LGEBSQDIPFVMGE-HXUWFJFHSA-N 441.425 3.628 0 1 IHAF Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@H]3CCC(F)(F)C3)CC2)n1 27553293 HRBJAGYSTCJZLI-CPJSRVTESA-N 443.538 3.794 0 1 IHAF COC(=O)c1ccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)cc1 36348844 HJUYURUOODFPRI-UHFFFAOYSA-N 434.452 3.977 0 1 IHAF NC(=O)c1cccc(Cn2cnc(-c3ccnc(NC4CC4)n3)c2-c2ccc(F)cc2)c1 40412110 LJAFWPZOQBHMDS-UHFFFAOYSA-N 428.471 3.868 0 1 IHAF O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(Cl)c3)c(=O)n21)N1CCCC1 40412489 FAILJPIXOBXNNF-KRWDZBQOSA-N 425.287 3.983 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc32)cc1 43527585 VKCMCLWMGCACJG-CQOQZXRMSA-N 432.568 3.784 0 1 IHAF biogenic CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C(=O)OCCN)C(C)C)co2)cc1 82070103 WAWQAKZRNIMKRX-HXUWFJFHSA-N 431.533 3.557 0 1 IHAF COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc2c1OCO2 84654062 QKNTUDSEDGOYCJ-UHFFFAOYSA-N 433.420 3.638 0 1 IHAF COc1ccccc1-n1ncc2c1C(C)(C)CCN(C1[C@H]3CC4C[C@H]1CC(O)(C4)C3)C2=O 101668417 VZUTXOBHVIWIHK-DCKHDSJESA-N 435.568 3.944 0 1 IHAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1c(Cl)cc(C(F)(F)F)cc1Cl 114603406 FWWHLAWZTCOXKV-UHFFFAOYSA-N 438.218 3.993 0 1 IHAF Cc1c(Nc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 167570637 PTRDTDXUYJZTNM-MRXNPFEDSA-N 433.560 3.570 0 1 IHAF Cc1cccc(-c2nn(CC(=O)Nc3ccccc3F)cc2-c2ccc3ncnn3c2)n1 169335940 CBMSONXQCKJZMA-UHFFFAOYSA-N 427.443 3.741 0 1 IHAF C[C@@]1(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS(=O)(=O)C2(CC2)C(N)=N1 217747169 AIIRELZSHSFIJG-SFHVURJKSA-N 448.957 3.652 0 1 IHAF O=C1c2ccccc2C(=O)N1CCCCCCNC1CCN(Cc2ccc(O)cc2)CC1 299861002 HJXILFWTTCAHNL-UHFFFAOYSA-N 435.568 3.803 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cccc(-c4csc(N)n4)c3)[nH]c2c1 587021639 OOEWUGYCTRKJJL-UHFFFAOYSA-N 427.555 4.014 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587038699 BHPKROBRIPBSPO-WOJBJXKFSA-N 430.599 3.540 0 1 IHAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587147215 GPYUQBRFSGRDRM-UHFFFAOYSA-N 433.422 3.968 0 1 IHAF COc1cc(-c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587222630 LEFNYRLNFDKPNR-UHFFFAOYSA-N 445.523 3.973 0 1 IHAF Cn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(CN2C(=O)c3ccccc3C2=O)n1 587516330 RPOJFAUZONMEOO-HSZRJFAPSA-N 441.487 3.802 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577010 IYXUXKGTXYVOQE-GBXCKJPGSA-N 433.416 3.682 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587701815 CZBNHMWKHJHFRL-VVVCHXIZSA-N 448.258 3.929 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCOCC3)nc3ccccn23)N1 587775197 PPIQFLSWHORDPN-ORAYPTAESA-N 445.336 3.696 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587797061 LPEIOGLYTITDBF-WVSMJXTDSA-N 444.341 3.860 0 1 IHAF CCOC(=O)[C@@H]1CN(C)CC[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961750961 QRZOQDZLMJIFJX-NBGIEHNGSA-N 443.588 3.548 0 1 IHAF CCCN(c1cnc(C(=O)[C@H]2C[C@@H]2C(=O)O)c(OC)n1)c1cc(Cl)c(F)cc1F 1772614962 JBSBGXXISRQIMP-UWVGGRQHSA-N 425.819 3.868 0 1 IHAF COC(=O)CCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2[C@H](CC(C)C)NC(=O)[C@@]21C(=O)CCC(=O)O 2356326040 UBYJJKLHALKIBE-YSNAWBDBSA-N 447.572 3.679 0 1 IHAF C[C@@H]1C[C@H](O)C[C@H](O)CCCCCCCCCCCC[C@H](O)C[C@@H](O)C=CC(=O)O1 2356875582 ZRNPXUOBYDVONQ-LILXYRQWSA-N 428.610 3.783 0 1 IHAF CC(=O)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358418 ZEOKLXBICHLQJB-JOCHJYFZSA-N 425.481 3.636 0 1 IHAF Cc1cccc(NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)c2ccccc2Cl)c1 12407230 ADMBSTHGQDPLIL-HBMCJLEFSA-N 439.943 3.929 0 1 IHAF CC(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13672049 KWDKLUYRGAXYRI-UHFFFAOYSA-N 430.472 3.507 0 1 IHAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(F)cc1Cl 26385010 MXRFMWCWEKFYAI-UHFFFAOYSA-N 444.890 3.841 0 1 IHAF COc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26720248 GIBUXNHSOUSMNP-NVSKSXHLSA-N 444.531 3.581 0 1 IHAF COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc(OC)c1 29127904 USHUMFPTMMCHJE-UHFFFAOYSA-N 444.495 3.540 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1cccc(/C=C\I)c1)N2 40394005 MBCIBUXZJAIISR-FKMDJKIHSA-N 429.273 3.829 0 1 IHAF O=C(c1ccc(-c2nc(CS(=O)(=O)Cc3ccc(F)cc3)no2)s1)C(F)(F)F 40395524 YQEDPXDHNQVERX-UHFFFAOYSA-N 434.392 3.797 0 1 IHAF NC(=O)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O 40898847 REOQLMWUAQOHPO-UHFFFAOYSA-N 433.851 3.580 0 1 IHAF CC1(C)C[C@]2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1 73139711 UMEWLRYFBAISSB-DEOSSOPVSA-N 441.597 3.896 0 1 IHAF CCc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1 73220793 YEALYCAODNUTLF-IBGZPJMESA-N 443.481 3.586 0 1 IHAF CN1CCN(C(=O)CN[C@@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 73240804 ACGHLMNRRAVGJC-TZIWHRDSSA-N 435.465 3.731 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C(=O)OCCN)C(C)C)co2)cc1 82070102 WAWQAKZRNIMKRX-FQEVSTJZSA-N 431.533 3.557 0 1 IHAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2C[C@H]2CCCO2)ccc1O 82178248 YTJODLLWGLAILN-GOSISDBHSA-N 431.496 3.999 0 1 IHAF CC(=O)NCCn1c(-c2ccsc2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184991 MLNIKVGIBGHHOX-UHFFFAOYSA-N 426.933 3.956 0 1 IHAF COc1cccc2c1[C@@H]1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2 101210215 ULYVPXBJTVSSBH-HXUWFJFHSA-N 430.552 3.611 0 1 IHAF O=C(c1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2ncc(Cl)cc12 113517134 WTYQLNXQUJJGMD-UHFFFAOYSA-N 448.838 3.921 0 1 IHAF O=C(O)c1cccc(NS(=O)(=O)c2cc(-c3ccccc3O)c(Cl)s2)c1O 114594639 LWMQTVOZMBQMEX-UHFFFAOYSA-N 425.871 3.979 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 140440698 FRDRGYVEHBZHEZ-VZTJNBFISA-N 436.531 3.780 0 1 IHAF Cc1cn2cc(-c3cc4ccc(N5CCN(CCF)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1 146609464 HCUZDGAHEBGNQZ-INIZCTEOSA-N 435.503 3.600 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)c3ccc[nH]3)CC2)cc1)N1Cc2ccncc2C1 167322040 VZDZSLMHVUAMOZ-UHFFFAOYSA-N 431.496 3.641 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(F)cc1)C2 169370845 DPMXOIFDTSTMKM-WOCWSPLXSA-N 429.273 3.884 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4[nH]ccc4n3)c2)c2cncnc21 221757967 MTEQHRPDWKUAGO-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF N[C@@H](N=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586945755 LFVQIPWSOIJQNL-INIZCTEOSA-N 433.540 3.555 0 1 IHAF CC(C)(C)OC(=O)N1Cc2nc3ccc(O)c4c3c(c2C[C@@H]1C(=O)O)-c1ccccc1C4=O 586988331 PBZRFWBYIPQLHV-QGZVFWFLSA-N 446.459 3.898 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)c1 587142024 JFYGUNKPIOQPQU-UHFFFAOYSA-N 438.200 3.798 0 1 IHAF CS(=O)(=O)c1ccc([C@@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587534278 YMQZJMHSQYMGMJ-HSZRJFAPSA-N 428.506 3.694 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587725464 QARIQPUHEFGCKF-MGNBDDOMSA-N 445.329 3.897 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587774450 NTHQPTIKMIFEBP-PZSREKOKSA-N 429.330 3.799 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)C1(C)C 962667565 NJLGVFRVDALDHZ-DQEYMECFSA-N 439.556 3.948 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978559 RUEQRYHZXBKSQA-IFXJQAMLSA-N 430.234 3.677 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccncc2)C4)c1 1772633849 ILSYFCKYTQHQHE-GOSISDBHSA-N 432.549 3.557 0 1 IHAF NCCNC(=O)C(CN)(Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F 1857551777 DBJXOILWUQNBNJ-UHFFFAOYSA-N 447.423 3.529 0 1 IHAF O=S(=O)(Nc1cc(OC(F)(F)F)ccc1O)c1cc(Br)ccc1O 1857562169 HNNNOZOIFLCBOK-UHFFFAOYSA-N 428.182 3.560 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCCCCC(C)C)C=C(C(=O)O)C[C@@H]1OC(C)=O 2356447002 IYKQKWMXKIFAHF-ZJOUEHCJSA-N 438.517 3.729 0 1 IHAF CC(=O)O[C@@H]1C(C)=CC[C@@H]2C(C(C)C)=CC(=O)O[C@]2(C)CCC(C)=C2OC(=O)C[C@]21O 2356463718 JRKKTRKUMGTMCG-XTFFSAJJSA-N 432.513 3.514 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356874124 YSUMLQGSCCEALU-PGRDOPGGSA-N 447.535 3.650 0 1 IHAF CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1 4034832 QRPIGSVUEUSQGU-UHFFFAOYSA-N 434.496 3.901 0 3 IHAF O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCS2 20355203 VLARSQDLYQPSIT-UHFFFAOYSA-N 431.989 3.514 0 3 IHAF O=C(Nc1ccn(CCCNCc2ccc3[nH]ccc3c2)c(=O)n1)OCc1ccccc1 61936085 BJWDPMIOVFRGKS-UHFFFAOYSA-N 431.496 3.653 0 3 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040775 GEYJZLNVFUKCOD-LRQRDZAKSA-N 433.911 3.524 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCOC)c1 4153371 JKULQOCPJKRUDP-JTHBVZDNSA-N 426.513 3.729 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@H](O)CC 4296725 ICHGKGRHXBAENI-DYHNYNMBSA-N 434.895 3.857 0 1 IHAF CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCc1ccccc1 28332640 LADNAEWLSHXITL-SXDGJLEOSA-N 445.607 3.896 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 28957663 VARMHQLFDBTLFX-GOSISDBHSA-N 427.353 3.853 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 36222922 XLAGJGYXKBDIQM-LCWFUOBBSA-N 432.571 3.809 0 1 IHAF biogenic COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OS(C)(=O)=O)OC(C)(C)CC4)cc1 43077928 LLMXWIOHNWRODC-UHFFFAOYSA-N 446.477 3.616 0 1 IHAF Cc1cc2nc(N3CCCN(Cc4cccn4-c4ncccn4)CC3)nc(C)c2cc1C 55042562 BBMMRBDAESDSJI-UHFFFAOYSA-N 427.556 3.848 0 1 IHAF COc1cc(Cc2cnc(N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1 58591174 ABWOMWXVKUSNFU-INIZCTEOSA-N 433.487 3.667 0 1 IHAF CC[C@@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1)c1ccccc1 82196169 UYQSYKUSRNXMLP-GOSISDBHSA-N 446.576 3.992 0 1 IHAF Cc1cnc(Nc2c(F)cccc2F)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87613012 XSIDILGEPHYYMF-HXUWFJFHSA-N 449.461 3.842 0 1 IHAF CC(C)CC(=O)N1CCc2nc(-c3ccncc3)nc(N(C)CCc3ccccn3)c2C1 95564195 KKVQCCGJXMHHFT-UHFFFAOYSA-N 430.556 3.543 0 1 IHAF O=C(c1cc2c(c(-c3cccc(Br)c3)n1)[C@H](CCO)NC2)N1CCCCC1 95867926 IPOSERDFJNUXSE-KRWDZBQOSA-N 430.346 3.664 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(C)c3)cc2)c1 100101327 JCLFTEHYFDKOBX-LNWKWYTESA-N 434.561 3.799 0 1 IHAF Cc1noc(-c2cnn3c(=O)cc(-c4ccc(Cl)c(OCC(F)(F)F)c4)[nH]c23)n1 142849189 HYTJWCBUAPWTHV-UHFFFAOYSA-N 425.754 3.643 0 1 IHAF O=C(CCc1c[nH]c2ccccc12)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 143015597 SXLDHGPJYSGHMY-UHFFFAOYSA-N 448.548 3.547 0 1 IHAF COc1cc(-c2cn([C@H]3CCc4ccccc4N(C)C3=O)nn2)ccc1-n1cnc(C)c1 146196040 SODNOGGJVPEWAA-QFIPXVFZSA-N 428.496 3.598 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 257424029 GEOMINBWFXSCOW-HAONIAKBSA-N 444.524 3.631 0 1 IHAF endogenous,in-man COc1cc(Cl)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)NC(=N)O[C@@H]3C[C@@H]32)c1 473233343 XKYJUYNIOSBYRS-CENXUZMRSA-N 440.809 3.538 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587497014 DOQJVYXRZIVRAN-NRFANRHFSA-N 432.394 3.946 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587771051 UZYWGNXVZNSSBQ-WHEQGISXSA-N 448.380 3.929 0 1 IHAF CCOC(=O)C[C@]1(c2ccsc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713516 UWGXRUULQOWMNJ-MAUKXSAKSA-N 431.407 3.702 0 1 IHAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O 2356401122 UDHWNQLFPSBGMZ-BJLBLDEISA-N 441.568 3.844 0 1 IHAF CCC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 2356571617 WKGXOOPPELFFLY-HDKNKBDWSA-N 446.540 3.905 0 1 IHAF COc1cc(NC(=O)Nc2ccccc2OC)c(OC)cc1NC(=O)CN1CCCCC1 6550693 YOIHETUCSMASLR-UHFFFAOYSA-N 442.516 3.781 0 3 IHAF COC(=O)c1sc(NC(=O)OCc2ccccc2)nc1CCNC(=O)OC(C)(C)C 95599036 MMQIETAQXDHXPN-UHFFFAOYSA-N 435.502 3.746 0 3 IHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776785 HLCUOXRZYDZNPJ-AZUAARDMSA-N 429.561 3.735 0 1 IHAF COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@]2(O)c2ccc(OC)cc2)cc1 13740959 SUKHVLAHDGZTPC-AREMUKBSSA-N 446.455 3.831 0 1 IHAF Nc1nc2nc(NCCCN3CCOCC3)ncc2cc1-c1c(Cl)cccc1Cl 14944241 QWSXYDHQEJLBGK-UHFFFAOYSA-N 433.343 3.715 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 20154120 RIPGXLYVQOWDBY-AYCKEJKLSA-N 444.579 3.689 0 1 IHAF C[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)n2c(=O)c(=O)[nH]c3cc(Br)cc1c32 29322084 VOURPNBEHYEEGV-RISCZKNCSA-N 428.286 3.529 0 1 IHAF O=C(c1ccccc1)c1cc(OC(=O)N2CCN3CCC2CC3)ccc1Br 43078267 VVRPKFMCZNMWRF-UHFFFAOYSA-N 429.314 3.959 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2ccco2)C1 82198850 LQGYDDSDIIKHEY-SJLPKXTDSA-N 449.345 3.758 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874546 UXWFLCHGNOUGGB-PBWSGDRGSA-N 441.575 3.742 0 1 IHAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893952 SMFSLISUVGWJNR-WPFOTENUSA-N 443.503 3.716 0 1 IHAF CCN(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)O)c1 96921168 DCWKRGFIJXXXQD-UHFFFAOYSA-N 438.505 3.848 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(F)cc2)cc1 100101331 UYVVBKNAXUNQQN-RUMRUAAYSA-N 438.524 3.630 0 1 IHAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2 101102627 ALYTWLIPCNGVIJ-IYYAYNBDSA-N 425.978 3.606 0 1 IHAF COc1cc(C2=CCCCc3c2ccc(OC)c3OP(=O)(O)O)cc(OC)c1OC 103291484 OFCYVODEDDSRRL-UHFFFAOYSA-N 436.397 3.961 0 1 IHAF CS(=O)(=O)NC1CCN(c2cc(-c3ncc(Cl)cc3Cl)c(Cl)cn2)CC1 142009992 LKNDYPITDIDGGB-UHFFFAOYSA-N 435.764 3.622 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2cnccn2)n2c1COCC2)c1ccccc1 146094615 VNZFUDHUSAVAGG-WOJBJXKFSA-N 447.539 3.571 0 1 IHAF O=S(=O)(CC(F)F)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148465891 JZRVTKBPKIKPLC-MRXNPFEDSA-N 448.491 3.846 0 1 IHAF COc1ccc2nc(C)c(-c3cc(-c4cc(OC)c(OC)c(OC)c4)nc(N)n3)nc2c1 198938242 WJKMRACYTUYNRF-UHFFFAOYSA-N 433.468 3.679 0 1 IHAF CS(=O)(=O)N[C@@H](c1ccc(CN2CCO[C@@H](c3ccc(F)cc3)C2)cc1)C(F)(F)F 261137808 MMINFYMWTHZSPV-MOPGFXCFSA-N 446.466 3.552 0 1 IHAF COc1cn(-c2ccc(N3CCCC3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O 473149625 JMJCLBKZPINABC-UHFFFAOYSA-N 431.471 3.833 0 1 IHAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(F)cc32)c(C)c1C(=O)NCCOCc1ccccc1 473247723 GKLAFVZSXWYNDR-ODLFYWEKSA-N 434.471 3.605 0 1 IHAF COC(=O)c1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1OC 586917367 AAALUTTVNKAEBL-UHFFFAOYSA-N 436.464 3.875 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c(N)ccnc2[nH]1 586995203 CNPHYKKPIUUGFJ-CQSZACIVSA-N 446.349 3.981 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(CO)cc3[nH]2)CC1 587092028 QMXLKMHVJLKNOI-UHFFFAOYSA-N 429.439 3.860 0 1 IHAF CCC1=C(C)N[C@@H]2N(CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1=O 587344545 GYQGFTJBRHYCAA-GPUOULLFSA-N 436.483 3.865 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587382259 OAXSIWMOVMPZLR-OAQYLSRUSA-N 435.398 3.979 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)CC2=O 587469522 IZINDNGSXYKNGY-MWTRTKDXSA-N 439.508 3.725 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]21 587493561 SABAEMWBMSFQSD-MYRUOYEDSA-N 441.549 3.698 0 1 IHAF O=C(O)CCC(=O)NC[C@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502990 JXHZEHVXBQPCRW-DEOSSOPVSA-N 425.456 3.546 0 1 IHAF NC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587540495 AWUIJLHXNXKFJF-DENIHFKCSA-N 425.824 3.613 0 1 IHAF COC(=O)Cc1c(C(=O)OC)c(OC)n(CCCc2ccc(Cl)c(Cl)c2)c1OC 587943208 QEVBSBKTEWOJQD-UHFFFAOYSA-N 444.311 3.947 0 1 IHAF Oc1cc(O)nc(SC[C@@]2(C3CC3)NC3(CC3)Cc3ccc(Br)cc32)n1 961613127 GQEUHBBGQJTCLQ-IBGZPJMESA-N 434.359 3.726 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(F)c1)c1ncco1 963132351 AHLQOVNXFBCBKS-YCRPNKLZSA-N 445.472 3.809 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]32)c1 1772605502 JWCHVZKNVFIZEJ-YWZLYKJASA-N 448.914 3.721 0 1 IHAF COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1 13545640 SJBRCDQMJOZDQB-SXWKCWPCSA-N 440.632 3.847 0 3 IHAF CCCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1535114 MGLGJQXCOQEZGK-UHFFFAOYSA-N 440.511 3.507 0 1 IHAF CC[C@H]1CCCCN1S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4758669 ITGJBPBFKQTQCG-INIZCTEOSA-N 441.391 3.701 0 1 IHAF COc1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1 15968803 AGCUANIGFNRKHK-ILBGXUMGSA-N 437.499 3.963 0 1 IHAF biogenic Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1 20209563 IEDPKLKPSSZXOM-UHFFFAOYSA-N 429.476 3.976 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC1CC1 27626585 ZGFXSRVXZARDSQ-BSDSXHPESA-N 425.310 3.811 0 1 IHAF COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@@H]2SCCC(=O)O 38147688 VUSBYVLPNZQPMU-JOCHJYFZSA-N 442.468 3.951 0 1 IHAF O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1 43120072 NUCKPGAAPQPKDM-UHFFFAOYSA-N 430.291 3.724 0 1 IHAF CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2 96269655 SQQJAMPVROVWMB-UHFFFAOYSA-N 439.585 3.755 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](Cc1nnc(N)[nH]1)(C3)C2 101491186 XPZZGFYZXQKDHB-WEZHEYLZSA-N 443.979 3.752 0 1 IHAF Cc1ccccc1[C@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O 101660972 VWIQZGAVBPGLRS-JOCHJYFZSA-N 425.960 3.703 0 1 IHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCc3cnc[nH]3)[C@H]2c2ccc(Cl)cc2)cc1 169719161 JNCNWPROBCNBRM-SFTDATJTSA-N 435.911 3.956 0 1 IHAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(Cc3ccccc3)CC2)cc1 213929030 DQNQPTZBYUYYHH-UHFFFAOYSA-N 439.559 3.843 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@H](C)[C@](C)(CCc2ccoc2)[C@@H]13 523041974 XWBQLBXOTJMZAK-LRPOULQRSA-N 430.497 3.611 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(N)ccnc2[nH]1 587222125 YFSZCJVMAJBFPL-MRXNPFEDSA-N 425.489 3.630 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cccc4[nH]nc(I)c14)[C@@H](C2)C3=O 587426255 ABOLQPBNIATXTF-GTNSWQLSSA-N 432.217 3.665 0 1 IHAF CCOC(=O)[C@H]1CN(Cc2cccs2)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532364 PUIPVGMJGKEXLP-NTKDMRAZSA-N 439.533 3.553 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC 587589277 UJDMAIIKFXAZOP-BEFAXECRSA-N 439.420 3.525 0 1 IHAF NC(=O)c1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587589688 PNLBRVMOOJMYLA-SQJMNOBHSA-N 426.428 3.725 0 1 IHAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)O 587597825 WOGOQECXPHCOJS-QPPBQGQZSA-N 436.416 3.741 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCOCC3)ccc2N)N1 587771868 GMYDXCFKLFVPRK-ASSNKEHSSA-N 434.353 3.805 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1S(C)(=O)=O 587850588 QMQKAIPKHQAMJO-JEOXALJRSA-N 442.350 3.798 0 1 IHAF Oc1ccc(OCCCc2ccccc2)n1-c1nn(-c2ncccn2)cc1Br 587941314 UFBDGYPYKIVPQT-UHFFFAOYSA-N 440.301 3.933 0 1 IHAF CCOC(=O)COc1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)ccc1OC 962632192 OWLGRXLGRCQFKH-NPMXOYFQSA-N 429.513 3.620 0 1 IHAF CCOC(=O)c1cc2c(nc1C)Oc1ccccc1[C@]21NCCc2c(C(=O)O)cccc21 963118211 AUXCFVVXHOZGAK-VWLOTQADSA-N 430.460 3.808 0 1 IHAF O=C(c1c2c(nn1-c1ccc(F)cc1)CC[C@@H](NCCc1ccncc1)C2)N1CCCCC1 1857568373 INRQUHFDEXNXAQ-OAQYLSRUSA-N 447.558 3.722 0 1 IHAF CC[C@H](c1nnnn1-c1c(C)cccc1C)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95567483 GBCVFTZFMLFZRJ-QGZVFWFLSA-N 445.493 3.966 0 3 IHAF O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)c(CO)coc3c2)CC1 3813788 VPUQMKNAUIAUNU-UHFFFAOYSA-N 439.483 3.788 0 1 IHAF O=C(N1CCC(CNCc2cccc(-n3cccn3)n2)CC1)C12CC3CC(CC(C3)C1)C2 13782323 YMUPRZJYALSPGS-UHFFFAOYSA-N 433.600 3.812 0 1 IHAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccccc1Cl 26382115 UOJPILVDLNONQO-UHFFFAOYSA-N 426.900 3.702 0 1 IHAF COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 40763342 WLSHLUSAEVHZGP-CLCZQPDDSA-N 434.580 3.821 0 1 IHAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cccc(OC)c4)C3)n2)cc1 45194086 BGYUWAMAYYAXRQ-GOSISDBHSA-N 434.500 3.638 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95730746 BFKPGMXAQGECHU-AUWTYGASSA-N 441.547 3.606 0 1 IHAF CC(C)(C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1ccccc1S(C)(=O)=O 103250784 VORSJOLOEGVROH-IBGZPJMESA-N 441.475 3.565 0 1 IHAF CCCCc1ccc(Oc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)c(F)c2)cc1 103301155 DDFUBEFBOURULF-OAQYLSRUSA-N 441.436 3.692 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2sc(-c3ccccc3)nc2C)c1 114078336 OOHSVGGUTZAFJG-UHFFFAOYSA-N 432.553 3.887 0 1 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3C)cc2[nH]1 138709305 LYMMTPSTEKSFSS-RUZDIDTESA-N 442.475 3.899 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)cc1F 146088648 UYQVNKGOFLNNDW-IFXJQAMLSA-N 431.483 3.802 0 1 IHAF CCOc1cc([C@H]2NC(=O)N=C(c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169702730 LBQQJPUROPEYKE-PKOBYXMFSA-N 437.477 3.983 0 1 IHAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 207596506 AZBWLFIJIDNOJD-AWEZNQCLSA-N 449.260 3.606 0 1 IHAF NC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1 218695208 IVIHGYDROQUEOM-AWEZNQCLSA-N 444.299 3.799 0 1 IHAF C[C@@](O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 299824532 BASKPUNYJAACQO-XMMPIXPASA-N 433.533 3.609 0 1 IHAF CCN(C)c1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 299880784 MVQFGRYPNCBJMF-HZPDHXFCSA-N 442.560 3.744 0 1 IHAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 299881727 ONHNLKOPMHOOES-QKNQBKEWSA-N 449.599 3.804 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299885289 VFTNGQJIZJUCOT-PDXHDDNESA-N 429.948 3.897 0 1 IHAF Oc1cc(O)nc(SCc2nc3c(Br)ccc(Br)c3[nH]2)n1 586966779 MYGKUDKRLDZWNK-UHFFFAOYSA-N 432.097 3.581 0 1 IHAF CCOC(=O)CC1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345056 DQEGSEMXNIJLGE-NRFANRHFSA-N 430.428 3.535 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Br)ccc12 587545466 MNNJHUHPZPSZJB-DYESRHJHSA-N 438.233 3.964 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(N3CCCC3)ccc12 587598636 XMMIVTDAHZJIGU-SQJMNOBHSA-N 428.444 3.802 0 1 IHAF C[C@H]1CN(C[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C[C@@H](C)O1 587657046 QYVOVSNKRZNNAV-OAGGEKHMSA-N 441.478 3.727 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587727570 OFSCGYWUZOAHRM-QKVFXAPYSA-N 449.295 3.654 0 1 IHAF COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4ccccc4nc3N3CCOCC3)C2)cc1 653722934 ZGXFEFXLCWAINN-XMMPIXPASA-N 430.508 3.778 0 1 IHAF CC(C)(C)OC(=O)N1CC2(CSC[C@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962729867 KEOKFWVCTVDMHM-FOIQADDNSA-N 442.503 3.512 0 1 IHAF COc1ccccc1[C@@]1(CC(=O)c2ccc(C)cc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962910969 XWGQDDJODIBAER-RXFWQSSRSA-N 449.478 3.964 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2cccc(Br)c2CCN1C 963289098 JPDUPGZCKQDMIJ-JOCHJYFZSA-N 446.341 3.977 0 1 IHAF O=C(CCN1C(=O)CSc2ccccc21)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 1772615947 GYRARGWXQKTRGY-UHFFFAOYSA-N 449.498 3.883 0 1 IHAF Cn1c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(C)(C)C)on3)C2=O)nc2ccccc21 1772646684 XYMRTNBTKJIYKJ-ZROIWOOFSA-N 439.497 3.534 0 1 IHAF Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2c2nc(Br)cnc2N)cc1 1857760602 KEMNAJUXZJCZDN-INIZCTEOSA-N 445.342 3.622 0 1 IHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2cccc(Cl)c2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356316811 RDSHXPNGFVOPFW-IRMYBRCSSA-N 441.934 3.626 0 1 IHAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1 1553103 YLSSVFGTKZXLPA-UHFFFAOYSA-N 430.460 3.537 0 1 IHAF in-vitro COc1ccc2c(c1)[C@@H](NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2 13586518 DEWYNIPJGKJHFN-QHCPKHFHSA-N 437.584 3.800 0 1 IHAF COCCN[C@@H]1CCc2c(sc3ncn(Cc4c(OC)ccc5ccccc45)c(=O)c23)C1 20542588 GZVNDQNWIJDZFB-QGZVFWFLSA-N 449.576 3.761 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1Cl 36088308 INJKUEAWCDOGAY-UHFFFAOYSA-N 435.850 3.958 0 1 IHAF COc1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC 49112998 NTHBZKNEJJJYGF-HSZRJFAPSA-N 435.520 3.989 0 1 IHAF Cc1cc(=O)oc2c(CN(C)C(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12 49802869 WRLOIYVAKZFNJL-LOSJGSFVSA-N 441.524 3.969 0 1 IHAF CCCCN(c1sc2ccccc2c1C(N)=O)S(=O)(=O)c1ccc(C(=O)OC)cc1 115230880 DNOBZXGWUYUXOZ-UHFFFAOYSA-N 446.550 3.782 0 1 IHAF CSc1ccccc1CN1C(=O)c2ccccc2[C@@]1(O)c1ccc2c(c1)NC(=O)CO2 116253509 UAZUXSFSGVRVKK-DEOSSOPVSA-N 432.501 3.589 0 1 IHAF Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2ccccc2F)n1 140017242 XCWDLMRBJQYPBG-AWEZNQCLSA-N 431.518 3.863 0 1 IHAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@H]1CC2(CCC2)Oc2ccc(F)cc21 144250578 MNPWXYBPXGQLIC-IBGZPJMESA-N 440.475 3.734 0 1 IHAF COc1ccc([C@@H](CO)NC(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)cc1 165786057 NTHLOULJQMNXGT-HSZRJFAPSA-N 431.492 3.706 0 1 IHAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 169687270 MWWMDOGNYUXOPX-FGZHOGPDSA-N 449.507 3.614 0 1 IHAF C=CCn1c(=O)nc(Nc2ccc(OC(C)C)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O 200525589 KVIXRQVJVQCDSK-UHFFFAOYSA-N 444.894 3.963 0 1 IHAF CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O 207743104 BQUIRCLCCBEMNV-UHFFFAOYSA-N 434.514 3.514 0 1 IHAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@@H](c1ccccc1)C1(O)CCCC1 209350907 GRDILBKPHVJLOO-SFHVURJKSA-N 431.443 3.770 0 1 IHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12 226044789 QICYVGAJFXLASI-LSDHHAIUSA-N 427.501 3.672 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3cnccn3)n1C2 226098249 GXIFGAOSXYVTTL-IINYFYTJSA-N 434.809 3.767 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(F)(C4)C3)cc1F 261180191 VXZWOMSQPSPXIE-XSXJZYMYSA-N 425.497 3.688 0 1 IHAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 586947081 RWRPFMGFADEJHA-UHFFFAOYSA-N 428.739 3.672 0 1 IHAF COc1ccc2nc(-c3cc(S(=O)(=O)N4CCc5ccccc54)ccc3OC)[nH]c2c1 586956271 CPEULZUEKWMESL-UHFFFAOYSA-N 435.505 3.999 0 1 IHAF COC(=O)c1cc2[nH]c(C[C@H]3CC(=O)Oc4cccc(Br)c43)nc2cc1OC 587003547 LTMRGRHAIUSMLJ-JTQLQIEISA-N 445.269 3.756 0 1 IHAF CNS(=O)(=O)c1sccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369351 GGZNELWBTBUAKH-GHTZIAJQSA-N 447.509 3.775 0 1 IHAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587580242 BESIKSHUJQVBKZ-NFBKMPQASA-N 439.508 3.776 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587720848 ODDZEKKULUTJKE-NIVTXAMTSA-N 430.268 3.632 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587758169 BRYUESYLZBDGDV-NSPYISDASA-N 427.314 3.528 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587839751 IGOAVDMBYXWZDC-CWTRNNRKSA-N 441.366 3.636 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(c2cn(C)nc2C)c2ccsc2CCN1Cc1ccco1 962707884 PFELTIBUQLJXNL-DEOSSOPVSA-N 449.580 4.000 0 1 IHAF COc1ccc2cc3[n+](cc2c1OC(=O)c1cccnc1)CCc1cc2c(cc1-3)OCO2 1857596082 VRKQGNQPFWLJMP-UHFFFAOYSA-N 427.436 3.702 0 1 IHAF CCNS(=O)(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857619821 PTJUPSCQMNBHPA-UHFFFAOYSA-N 435.549 3.639 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356574766 MHNJMWLWHYJLNF-XTWVUDGKSA-N 446.628 3.656 0 1 IHAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3)ccc2O1 2488174 OXZJAKIYOQHPPA-JOCHJYFZSA-N 435.568 3.821 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4296418 ADLMKZIZVZATNZ-FSJXIACGSA-N 445.947 3.515 0 1 IHAF CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2c1=O 13065776 AADJHKABTYYSBX-CALCHBBNSA-N 447.601 3.505 0 1 IHAF O=C1NC(=O)[C@@H](Cc2ccc(OCc3nc4cccnc4n3-c3ccccc3)cc2)S1 26835055 LKUVVODKVVKSRI-LJQANCHMSA-N 430.489 3.894 0 1 IHAF CN(CC1OCCO1)[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2NC12CCCCC2 28118799 PEWABYQTYMMFLB-DEOSSOPVSA-N 438.524 3.761 0 1 IHAF Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@@H]4CCCCN4)nccc3o2)c1 28527206 CDJAIRYCIJZATA-KRWDZBQOSA-N 437.935 3.992 0 1 IHAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@@H]2c2ccccc2)CC1 29306657 NMJWDYVOSVBLEX-JEHOKHLTSA-N 430.596 3.767 0 1 IHAF O=[P@](O)(CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1)Oc1ccccc1 29326156 PFPVFUBQMWFXDN-NRFANRHFSA-N 435.424 3.962 0 1 IHAF CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccccc4)cc3)cc2n(C)c1=O 40405092 XHHVPDFARZOHCV-UHFFFAOYSA-N 432.480 3.854 0 1 IHAF COc1ccccc1-c1cnc(NC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)nc1 40956246 KJXQYYMFUNERHO-UHFFFAOYSA-N 430.464 3.846 0 1 IHAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2cccc(Cl)c2)cc1 43152956 KUCQIPQZGWGQAD-UHFFFAOYSA-N 430.932 3.861 0 1 IHAF O=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCOCC3)c2c1 45373050 VIRZDOXVYPQCGX-UHFFFAOYSA-N 448.523 3.703 0 1 IHAF O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 66111627 KHFMDVNAASXQQK-UHFFFAOYSA-N 445.554 3.879 0 1 IHAF CC1(C)c2cc(O[C@H]3COC[C@@H]3O)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21 114803127 WXPGXPMDWYAXHY-ROUUACIJSA-N 442.309 3.939 0 1 IHAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCOC1 166348935 XEGPHYHQGBJCTD-IFMALSPDSA-N 432.524 3.718 0 1 IHAF COc1cccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)c1 169361313 WLSHLUSAEVHZGP-DXBVXKBHSA-N 434.580 3.821 0 1 IHAF NC[C@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 169701265 DDJVUEGJFOZRNK-ZVDOUQERSA-N 442.571 3.585 0 1 IHAF Nc1ncc(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1 205738261 IFSRLALWNRZNIR-QGZVFWFLSA-N 427.430 3.585 0 1 IHAF Cc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(OCC(F)(F)F)n2)n1 223427497 AVFDYDXWVJUPCH-KBPBESRZSA-N 443.433 3.773 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@@H](O)COCc2ccc(C(F)(F)F)cc2)CC1 473158189 VSBWCQACGPVKBT-OAQYLSRUSA-N 448.485 3.703 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)O)cc2[nH]1 586935081 GFTNPXZEVVCJHT-INIZCTEOSA-N 433.555 3.651 0 1 IHAF O=C(O)c1cccnc1SCc1nc2c(Br)cnc(Br)c2[nH]1 586967488 ZLVBPBWGIDGYIK-UHFFFAOYSA-N 444.108 3.868 0 1 IHAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587034264 GSGYXIBZLRDFDX-OAHLLOKOSA-N 428.539 3.696 0 1 IHAF O=S(=O)(c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1)C(F)(F)F 587117338 GCOGEYYMQATURK-UHFFFAOYSA-N 438.353 3.997 0 1 IHAF Nc1cc(C(=O)O)cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1 587251932 ROKVTIDHSXTUSO-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF COc1ccc(-c2nnc(-c3ccc4nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c4c3)o2)cc1 587256696 NQGUQVJSVOXWEH-QGZVFWFLSA-N 449.511 3.890 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419304 KUXKKGRUMFJYGF-SPLOXXLWSA-N 435.259 3.777 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706078 OPWRXKHCLCUORY-XYZCENFISA-N 431.252 3.901 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccccc2NC=O)N1 587740135 DACOHJOFTDDLQG-YUNKPMOVSA-N 435.293 3.799 0 1 IHAF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587761771 VUTIZXFXRCDVNP-MPBGBICISA-N 431.309 3.860 0 1 IHAF COc1ccc([C@H]2Oc3cc(OC)ccc3[C@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963352175 KFOALQNBGDZUQI-AOYPEHQESA-N 447.487 3.510 0 1 IHAF CC=C(CCO)C(=O)O[C@@](C)(Cc1ccccc1)[C@H]1Cc2cc3ccc(=O)oc3cc2O1 2356321384 KZEFRZBUYVWPGO-BVAGGSTKSA-N 434.488 3.970 0 1 IHAF O=C(O)CCn1ccc2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)C4)ccc21 13440611 PKRQSYMGKGXEGA-UHFFFAOYSA-N 432.524 3.644 0 1 IHAF Cc1cc2c(cc1C)N(CCCOc1ccc(/C=C3/SC(=O)NC3=O)cc1)CC(=O)N2 28366044 OFCQPQGFRGLCBR-UDWIEESQSA-N 437.521 3.855 0 1 IHAF CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C)c1 28384927 AXNTTXXIDSQHMK-OAHLLOKOSA-N 449.960 3.610 0 1 IHAF N=C(NC1CCC1)c1ccc(N2CCN(c3ccc(C(=N)NC4CCC4)cc3)CC2)cc1 28972423 DRYKAZJSIVXZPR-UHFFFAOYSA-N 430.600 3.948 0 1 IHAF COc1cc2nc3occc3c(OC)c2cc1OC[C@H](OC(C)=O)C(C)(C)OC(C)=O 36375310 SNUSOMZQRXBWIE-IBGZPJMESA-N 431.441 3.650 0 1 IHAF COc1ccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1 40411199 CYLOCEPVSCLIJB-XMMPIXPASA-N 447.514 3.669 0 1 IHAF O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12 43011517 ZXOKHTSAKAOOLZ-UHFFFAOYSA-N 442.796 3.986 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 82069201 FSSBOMUHQDATGT-OAQYLSRUSA-N 449.551 3.875 0 1 IHAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)OCc2ccc(Cl)c(Cl)c2)CC1 103227303 ITTGFFWXLHEONY-VBQJREDUSA-N 446.400 3.639 0 1 IHAF Oc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103255080 BDBTZBILMBEGSV-WXFUMESZSA-N 440.465 3.901 0 1 IHAF Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCCCC3)nc2n1 113421753 QDKNHSOOPAKSKZ-UHFFFAOYSA-N 429.572 3.876 0 1 IHAF COc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2OCCN2CCCC2)c1 140310792 BRTDWPMOELAWOU-UHFFFAOYSA-N 435.528 3.882 0 1 IHAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc([C@@]4(O)CCOC4)ccc3Cl)nnc12 145968866 QIYPZFHFIZFYKM-LJQANCHMSA-N 449.820 3.928 0 1 IHAF CCOc1nccc(Br)c1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccccn1)C2 226077608 VOJZFYPEPNWTDP-DZKIICNBSA-N 432.318 3.710 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(OC)ncc3[nH]2)c1 586931173 XKOORLNYDFDNCO-UHFFFAOYSA-N 443.573 3.654 0 1 IHAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1)N1CCC1 586956124 VRHJJOPHXXTTGQ-UHFFFAOYSA-N 427.816 3.599 0 1 IHAF O=C1CCc2cc3nc(C[C@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3cc2N1 587002889 HULUGJADLCISBU-NSHDSACASA-N 426.270 3.846 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(CS(=O)(=O)Oc3ccccc32)[C@@H]1c1ccc(F)cc1 587376552 PMOWWPQYDGFDRT-IRLDBZIGSA-N 426.421 3.508 0 1 IHAF COc1cc2c3c(c1)O[C@@](Cn1ccnc1)(c1ccccc1Br)[C@@H](C2)C3=O 587414745 WYBBIAHHIVIGAN-KKSFZXQISA-N 425.282 3.997 0 1 IHAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2F)CC1 587556728 ZNMAPGXKXKKSPT-RCZVLFRGSA-N 434.467 3.986 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587772382 VHWFOMMYYAOTSM-NREMSKCFSA-N 431.305 3.548 0 1 IHAF COc1ccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc1OC 587927490 VIGMTFUMVBAHLY-UHFFFAOYSA-N 429.645 3.824 0 1 IHAF O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1 621431750 FZMACSIBKRTUKG-QFIPXVFZSA-N 433.483 3.888 0 1 IHAF Cc1ccc(OC2CN([C@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c(Cl)c1 1772608494 AVIPJMYHAOFUEL-CQSZACIVSA-N 443.935 3.669 0 1 IHAF O=C1[C@@H]2NN=C(c3ccc(Cl)cc3)[C@H]2[C@H](c2cccc(F)c2)N1CCc1cccnc1 1857610397 ZHRVMPSFSRZSAZ-MZYLBHOOSA-N 434.902 3.992 0 1 IHAF O=C(N[C@H]1CCCC[C@@H]1O)[C@H]1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1 1857752477 KAJCCTGRDKNSOB-UMXIMWEHSA-N 431.536 3.665 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C3 2356598923 FWXJBWSYMUZVRM-OQMAJGPOSA-N 428.525 3.580 0 1 IHAF CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@H]1CCc2cc(O)c(OC)cc2C1)OC(C)=O 2356729307 XDNQDCPUOBSHQU-CZTZKLFOSA-N 435.561 3.539 0 1 IHAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](NC(=O)NC4CCCCC4)CO[C@@H]23)cc1 2356820140 FIORDRLDHTZRHY-NCYKPQTJSA-N 431.533 3.525 0 1 IHAF O=C1NC[C@H](c2ccccc2)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 13662250 FXYNQUMFNMHWTB-MRXNPFEDSA-N 430.348 3.966 0 3 IHAF COc1ccc(OC)c(CN2C(=O)CSC[C@]2(C)C(=O)Nc2c(C)cccc2C)c1 199230439 OGKDHFBCFJIUKA-HSZRJFAPSA-N 428.554 3.793 0 3 IHAF O=C(NCc1ccccc1)[C@@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1 36375597 RPQIPLWOQBVZDX-HHHXNRCGSA-N 444.531 3.523 0 1 IHAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O 40422940 ZEQYJIZWUVJHMZ-XMMPIXPASA-N 425.525 3.896 0 1 IHAF COc1cc2nc(NCCn3ccnc3C)nc(NCCc3ccccc3)c2cc1OC 45322340 DQWVEYRCUBQCOH-UHFFFAOYSA-N 432.528 3.919 0 1 IHAF O=C1CN(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)C(=O)N1CC(F)F 72124818 ALCVZCRKYSWLMJ-UHFFFAOYSA-N 446.473 3.903 0 1 IHAF CCN1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 82153465 WTAUAQFVQAAVID-RTWAWAEBSA-N 434.536 3.698 0 1 IHAF CC[C@@H](Nc1ncnc2[nH]cnc12)c1cc2cccc(C)c2c(=O)n1C1CCN(C)CC1 88345796 GBEHAXIZDMYNCN-GOSISDBHSA-N 431.544 3.806 0 1 IHAF Cn1c2c(c3ccccc31)C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 100660294 CRTCCMARDBQOKA-OAHAWELDSA-N 428.532 3.583 0 1 IHAF CCOC(=O)[C@]12CC[C@@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101164531 PTECGOCJXJPCQL-ADLFWFRXSA-N 439.986 3.807 0 1 IHAF COc1cccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 101636133 VSHFJDFDEHUHMG-VGOFRKELSA-N 425.558 3.543 0 1 IHAF OC(Cn1cncn1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103173135 KVKFSLYUIUDSOI-UHFFFAOYSA-N 431.283 3.557 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@@H]1CCCN1CC2 113109419 FUFXMFWPCRNDGJ-QFIPXVFZSA-N 426.520 3.996 0 1 IHAF COc1ccc(CN(CCc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115730830 ZNCDSMAKUFFAJK-UHFFFAOYSA-N 425.506 3.827 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@H](C(=O)O)CO4)no2)cc1Cl 139603956 KPBGVOOPVZPWDM-INIZCTEOSA-N 429.860 3.779 0 1 IHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 169697095 WTQZMPOXCKDYCP-IONQCAEFSA-N 438.478 3.876 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 169709354 TYNKIQOOPJQSPH-RRMPHLOHSA-N 431.483 3.970 0 1 IHAF COC(=O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 205489667 BSQRAVAAYWIKPK-BUDAPSDHSA-N 442.464 3.961 0 1 IHAF CCN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207259052 QFXMFBVNACGKOF-LLVKDONJSA-N 439.566 3.921 0 1 IHAF CC(C)Oc1cc2c(-c3cc(N4CCO[C@@H](C(F)(F)F)C4)ncn3)n[nH]c2cc1F 225574186 UTKDCFLQPXKKON-MRXNPFEDSA-N 425.386 3.714 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299876650 GBRUVZCYHHQFOS-XRODADMRSA-N 430.504 3.507 0 1 IHAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586968596 GGOCAJQETJWFKG-UHFFFAOYSA-N 446.941 3.943 0 1 IHAF O=C1COc2cc3[nH]c([C@H](c4ccc(Br)cc4)N4CCCC4)nc3cc2N1 586984378 KNAGGBINQFOIDO-IBGZPJMESA-N 427.302 3.842 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 587075128 CWQUTYFUVRACEC-IBGZPJMESA-N 432.933 3.912 0 1 IHAF COC(=O)c1cc2[nH]c([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2cc1OC 587111902 FJAVHKPBOUETKT-HXUWFJFHSA-N 435.402 3.777 0 1 IHAF O=C(c1c(CO)oc2cc(Br)cnc12)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 587276926 UOWSRTWDHUMRHV-SNVBAGLBSA-N 449.688 3.972 0 1 IHAF CN1c2ccccc2[C@]2(CS1(=O)=O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587378507 VWHGBQOYJVEJSM-GGAORHGYSA-N 439.464 3.565 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)nn3CC)c(=O)c3ccccc23)c(O)c1 587667002 FNOWJHNWNCIYGP-UHFFFAOYSA-N 445.523 3.829 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587701399 CQDKVJCHKUXZPZ-FVMDXXJSSA-N 434.231 3.621 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1cc(=O)n(CC(C)C)[nH]1 587866223 GWJGMZYOOQNVQG-UHFFFAOYSA-N 436.434 3.996 0 1 IHAF CCC[C@@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2cc(-c3ccccc3)ccc21 962667820 VXPNOQRXFWFNLH-JOCHJYFZSA-N 427.595 3.955 0 1 IHAF C[C@@]1(c2cc(Br)ccn2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709269 QJGPCAUYWBRZAI-CZUORRHYSA-N 433.199 3.864 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(CCCc3ccc(I)cc32)N1 962904296 VLKOLPVAHXEFLD-HKUYNNGSSA-N 437.252 3.609 0 1 IHAF CC[C@@]1(CC(=O)c2cccnc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963137859 GTVDHHHDMTXSCM-QVKFZJNVSA-N 431.514 3.663 0 1 IHAF Cc1n[nH]c(C)c1-c1ccc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2c1 1772612193 SHJYUDRICHEQHX-UHFFFAOYSA-N 429.528 3.574 0 1 IHAF C[C@@]1(c2ccc(Br)cc2F)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857562740 PUIWKZHERICVFV-SFHVURJKSA-N 441.203 3.516 0 1 IHAF FC1(F)CC[C@@H](N=c2nc(-c3cccc(C4CC4)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857652373 KKFMWMMEDKZDHR-ZIAGYGMSSA-N 436.457 3.854 0 1 IHAF O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(S(=O)(=O)Nc2nccs2)CC1 1911573478 GTVXZYLNEPQHKQ-UHFFFAOYSA-N 434.465 3.600 0 1 IHAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccccc5F)cnn4c3)cc2)CC1 1911576935 HMVDXMQMAUMSHA-UHFFFAOYSA-N 431.515 3.829 0 1 IHAF O=C(Nc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1 8671741 ZYOHRUPNVHUMDI-KGOITJQVSA-N 449.414 3.512 0 1 IHAF O=C(Cc1ccccc1)NC1CCN(Cc2cccc(I)c2)CC1 13470614 GLVANOCJUJOCDD-UHFFFAOYSA-N 434.321 3.615 0 1 IHAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3ccnc(F)c3)n2)oc1C 45318223 ARPJRPKFOVZWOP-UHFFFAOYSA-N 429.521 3.962 0 1 IHAF Cn1cc(C(=O)N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 72142694 KZFIHNHQLJKYGZ-OAQYLSRUSA-N 443.473 3.818 0 1 IHAF O=C1c2cc3c(cc2OCN1CCc1cccc(OC(F)(F)F)c1)C(=O)N1CCC[C@H]1O3 72173374 GBNIJUWHTMQBOH-LJQANCHMSA-N 448.397 3.575 0 1 IHAF Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12 84668509 ZRTDVTOMXDEXHC-UHFFFAOYSA-N 435.875 3.539 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)oc12 100281422 IAWQBNSJOKBSGX-PMACEKPBSA-N 430.416 3.581 0 1 IHAF COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633368 DADFLUITEZWZLO-KSSFIOAISA-N 435.549 3.861 0 1 IHAF CC(C)C[C@H]1COCCN1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372645 SDYKMQKYPRJEJM-AQNXPRMDSA-N 440.588 3.824 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2 143220436 ZXTACDMTFOPNEB-JWQCQUIFSA-N 442.625 3.742 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4[C@@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 195517594 GUFHEIAUPRGDNQ-NYHTUAFDSA-N 427.585 3.594 0 1 IHAF Fc1ccc(-c2nc(C3[C@@H]4CN(CCc5ccccc5)C[C@@H]34)n(-c3ncccn3)n2)cc1 205204128 LEIUOWQFNJEWAI-NHCUHLMSSA-N 426.499 3.751 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 253588047 GHCZAUBVMUEKKP-MPULLTOBSA-N 449.632 3.594 0 1 IHAF endogenous,in-man C[C@@H]1CN2C[C@@H]3[C@@H](CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H]43)C[C@@H]2[C@](C)(O)C1 255256647 OVHUAFPHYGFWPY-DZOBZOGHSA-N 429.645 3.886 0 1 IHAF CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1 525915149 GGLFANNWLBOLJZ-FTJBHMTQSA-N 430.548 3.678 0 1 IHAF biogenic CCCCS(=O)(=O)N[C@@H](c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(C)C 586933299 PCCURNAKTKQABX-CQSZACIVSA-N 446.367 3.529 0 1 IHAF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)C(F)(F)C1 587132800 VHUHYEDWFSOFNP-SNVBAGLBSA-N 446.248 3.993 0 1 IHAF CC[C@@H](c1nc2cc(Br)ncc2[nH]1)n1cc(I)c(C)n1 587186471 XSAZVALNKUZCQH-NSHDSACASA-N 446.090 3.829 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587519182 WKLUOWRRBUOFCN-XVIHEJCXSA-N 441.524 3.840 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(OC)cc3)c2O)c(O[C@H]2CCOC2)c1 587924850 MCDVQPSADKFGNK-KRWDZBQOSA-N 425.437 3.518 0 1 IHAF O=C(Nc1ccccc1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1 653709169 UZHVDSUSHNZEOD-UHFFFAOYSA-N 448.552 3.809 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cnn(-c3cccc(Cl)c3)n2)N1 962629044 GOLJCUJKFWFHRS-WBVHZDCISA-N 438.793 3.508 0 1 IHAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@H]2CCCCN2)[nH]c1CO 1772577325 RIRSQKBHJLLABG-YLJYHZDGSA-N 445.926 3.611 0 1 IHAF CC(=O)N1CCc2nc(NC(C)C)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1 1772636373 GONMCTNGCPLRCY-UHFFFAOYSA-N 445.514 3.528 0 1 IHAF O=C(NCCCCCCCn1cc(-c2cccnc2)nn1)c1ccccc1-c1cnn[nH]1 1857546231 ARLUKNRNWYNZQU-UHFFFAOYSA-N 430.516 3.506 0 1 IHAF COC(=O)c1ccc(C(=O)Nc2nc3ccc(C)cn3c2C(=O)NC2CCCCC2)cc1 1857591593 HVGJLTSCEPIILS-UHFFFAOYSA-N 434.496 3.744 0 1 IHAF Cn1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C(F)F 1911573197 GAKBXXMXODVCKV-UHFFFAOYSA-N 426.254 3.831 0 1 IHAF CC1=C[C@H](CNC(=O)C2CC2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356300727 NKPOTKQXOFLPLI-YTFSRNRJSA-N 438.616 3.501 0 1 IHAF CCOC(=O)[C@]1(C)C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1C(=O)OC 13814438 VFGWFAKECXPBKU-DEOSSOPVSA-N 439.464 3.578 0 3 IHAF CCCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670474 XUGGQRBCZCYUHT-FQEVSTJZSA-N 432.318 3.789 0 1 IHAF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1 13523913 FIUSEJZZMQXDRM-NGURIHQZSA-N 449.639 3.847 0 1 IHAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1 13778468 DVIJGAWVVKJCSM-HSZRJFAPSA-N 434.517 3.733 0 1 IHAF O=C(O)CN1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 13819427 CTJKYRODXZKJFT-LOSJGSFVSA-N 436.596 3.636 0 1 IHAF Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 20377789 AKYGJQQKNQHYCE-SFHVURJKSA-N 429.929 3.988 0 1 IHAF COc1cc2c(cc1OC)[C@H](COCCN1CCN(c3ccc(F)cc3)CC1)OCCC2 26003278 XGCVXDUYQSPYGY-VWLOTQADSA-N 444.547 3.686 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCCC(=O)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27209398 BGBSFMIFSDDFPQ-JOCHJYFZSA-N 438.480 3.721 0 1 IHAF Clc1ccc(-n2cncn2)c(Cc2nc3c(NCC[C@H]4CCCCN4)nccc3o2)c1 28527208 CDJAIRYCIJZATA-QGZVFWFLSA-N 437.935 3.992 0 1 IHAF CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@H](C)CCCC(C)(C)O)s1 28827362 BTJLPORGNBDFMK-HLLBOEOZSA-N 441.638 3.818 0 1 IHAF O=C1c2cc(Br)ccc2-n2nncc2[C@@H]2C[C@@H](OCc3ccccc3)CN12 49017360 GOBXCGGNGQPTRS-QAPCUYQASA-N 425.286 3.516 0 1 IHAF COc1ccc(CNCCN2CCN(c3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1 53166544 ZZHPPUPGFPIEOY-VWLOTQADSA-N 431.580 3.924 0 1 IHAF CN1CCC(Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3F)c2)CC1 58594499 IDKZYIGFCJKITN-UHFFFAOYSA-N 442.354 3.895 0 1 IHAF COc1ccc(OC)c([C@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)C(C)=NN2C(C)=O)c1 72108220 QIMGZMYVGQEUDB-VXKWHMMOSA-N 428.485 3.793 0 1 IHAF COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccnc3)C[C@@H]2Cc2ccccc2)cc1 72141310 DAKRAFWJADDXEG-URXFXBBRSA-N 429.520 3.936 0 1 IHAF CCCCOC(=O)COC(=O)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082782 ULCCLZYMCSOYHF-GOSISDBHSA-N 433.530 3.528 0 1 IHAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3cccs3)ncnc21 82178597 FCJJKMZPAHTMRO-INIZCTEOSA-N 434.569 3.982 0 1 IHAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82187862 GPHWBVMUKUPRPD-MRXNPFEDSA-N 430.512 3.551 0 1 IHAF CNC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1 84634147 CKPCTIDEXRIQJB-JKSUJKDBSA-N 438.553 3.952 0 1 IHAF Cc1cc(Oc2ccc(-n3ccnc3)cc2)nc(N2CCN[C@@H](Cc3ccccc3)C2)n1 84688937 PPCOULBZBPWZCS-NRFANRHFSA-N 426.524 3.784 0 1 IHAF Cc1c(C2=C[C@H](c3ccc(Br)cc3)NC(=S)N2)nnn1Cc1ccccc1 95574700 FDVJGINHELRNNB-QGZVFWFLSA-N 440.370 3.957 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95679416 LMGPFIORXPPIGY-IUKKYPGJSA-N 445.604 3.641 0 1 IHAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1cccc(F)c1 95793965 IGPLIOFEPRPXRY-AOYPEHQESA-N 430.523 3.610 0 1 IHAF CCOc1cc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687177 IDLFQAFYIQKWNJ-PKTZIBPZSA-N 447.487 3.887 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4C[C@@H]5CCC[C@H]5C4)n3)C2)cc1 261178316 VKQMFHPEHISFNM-RBPBXQJFSA-N 435.572 3.568 0 1 IHAF FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNCC3)n2)C1 299864097 LXJPOSRRJBJZRJ-UHFFFAOYSA-N 428.409 3.946 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 299882577 PZXJZFAPFMIMMM-SFTDATJTSA-N 449.576 3.789 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc(C)c1 299886677 XPMJNQFUPKWTPP-ZKMOHVOUSA-N 449.599 3.801 0 1 IHAF CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1 473128430 ZPZZQZBMOHYQDW-UHFFFAOYSA-N 436.629 3.910 0 1 IHAF Cc1cc(C(N)=O)c2nc(-c3ccc(-c4cncc(C(=O)N5CCCC5)c4)cc3)[nH]c2c1 474607770 JZOMEHJCQRTJSD-UHFFFAOYSA-N 425.492 3.935 0 1 IHAF CC[C@@H]1c2ccc(O)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@@]4(C)O3 504581640 WFNORGSBXRKKDN-QFQZXPDRSA-N 425.569 3.725 0 1 IHAF biogenic Cc1ccc2c(ccc3nc(-c4cc(S(=O)(=O)NC[C@@H]5CCCO5)ccc4C)[nH]c32)n1 586945363 HEUNQYBFBPJYKI-INIZCTEOSA-N 436.537 3.852 0 1 IHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587171387 YDNSCQRKLNQTBG-OAHLLOKOSA-N 434.855 3.957 0 1 IHAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(I)c1O 587388009 YYIZBMUVVKUVOC-CQSZACIVSA-N 425.222 3.603 0 1 IHAF CCN(CC)C(=O)CN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587519151 VLDMQLVRNKXPSH-SANMLTNESA-N 432.520 3.641 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(N2CCCCC2)cc1)C(O)O 587584851 BIAXTKULMWEILJ-ATIYNZHBSA-N 447.487 3.550 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587732435 NDSFXURJQJCFAH-BIBXISHDSA-N 448.267 3.931 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587752209 DCXYIHXWHPYDGL-WLRWDXFRSA-N 436.281 3.958 0 1 IHAF CCCc1n[nH]cc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962617960 DKDLRVRMYNLGIR-PMACEKPBSA-N 427.501 3.901 0 1 IHAF Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)nc(N2CCCCC2)n1 962699317 IOOLZIAZQGHNHH-MSOLQXFVSA-N 438.425 3.622 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H]2OCO[C@H]2C1 1772596087 HUMHMEVVAKTEEF-ROUUACIJSA-N 431.370 3.638 0 1 IHAF COc1cc(-c2cn(CC(=O)N[C@@H]3CCCc4ccccc43)nn2)ccc1-n1cnc(C)c1 1772600745 YROXGJJAGVMPAG-OAQYLSRUSA-N 442.523 3.642 0 1 IHAF [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)c(C(F)(F)F)c1 1772627715 JOFMSDZEJIUSBB-QGZVFWFLSA-N 444.369 3.630 0 1 IHAF c1cc(CN2CCOCC2)cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)c1 1857571809 KQVAAHYYOYVAJC-QFIPXVFZSA-N 435.597 3.773 0 1 IHAF COC[C@@H]1CCCN1C[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3cncn3C)o2)C[C@H]1C(C)C 2356844215 NSMDXNRMTMIXLP-ANULTFPQSA-N 427.593 3.978 0 1 IHAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1cccc(Cl)c1 36387746 CJXMKTMATLMGBD-UHFFFAOYSA-N 449.939 3.740 0 3 IHAF O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(Cc3ccc(Cl)cc3)C2=O)o1 205230199 PJVVPZRUCZWTFT-UHFFFAOYSA-N 446.841 3.978 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046298 FTQZMHGPPKMNPQ-FPOVZHCZSA-N 447.938 3.772 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccccc1)c1ccccc1O2 2356291178 NBXMLFLFMSHDND-KNQAVFIVSA-N 428.488 3.904 0 1 IHAF O=C1c2ccc(OC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 103292989 IYOIQZJMNAMMKX-INIZCTEOSA-N 427.403 3.564 0 1 IHAF COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633435 DTGHSARJKVHGJR-YJBOKZPZSA-N 439.512 3.867 0 1 IHAF O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1cn(-c2ccc(Cl)cc2)nn1 103279637 VPMTVEZIXKTRRW-LSCVHKIXSA-N 440.868 3.886 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 100982973 APFIBTMKZJWVHH-AALKPMTMSA-N 427.585 3.634 0 1 IHAF C/C=C/CN1[C@H]2CC[C@@H]1C[C@@H](c1ccc(I)cc1)[C@@H]2C(=O)OC 56727995 WIPQYHNDILMGTM-UWGZBNAHSA-N 425.310 3.977 0 1 IHAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356770064 WCTXSRMZMQVZAM-HXUWFJFHSA-N 428.481 3.506 0 1 IHAF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@@H]1CC[C@@H]3[C@@]1(C)CCCC(C)(C)C1 2356801140 RJRPXXCTMOLUOW-CCHITTNWSA-N 436.545 3.976 0 1 IHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@@H](C)N3C[C@H](C)O[C@H](C)C3)ns2)n1 64513912 QBWKPGNFQQJGFY-QLFBSQMISA-N 438.561 3.798 0 1 IHAF in-vitro COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)c2c1 504744094 JBTDCYOHIYDLDZ-QUFLBCCSSA-N 438.568 3.834 0 1 IHAF biogenic COc1cc2c(cc1OC)CN(CCCNC(=O)[C@@H]1CCCc3c(OC)cccc31)CC2 72120469 FMCHNPVKNXRBMO-JOCHJYFZSA-N 438.568 3.697 0 1 IHAF COc1ccc(Oc2nc(NCCCCCO)nc(N(C)CCc3ccccc3)n2)cc1 82067277 KFUCHGCNJZDJFR-UHFFFAOYSA-N 437.544 3.926 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95877050 RPTGGNGSRVNLFR-UBFVSLLYSA-N 434.584 3.625 0 1 IHAF CN1CCN(CCN2C[C@@H]3[C@@H](c4ccccc4)C[C@](N(C)C)(C[C@H]3c3ccccc3)C2)CC1 653873343 GOXCZSPNBZZLFJ-FXCIUYFGSA-N 446.683 3.827 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791216 JIXMMYHDGXYTBC-BUXKBTBVSA-N 432.330 3.670 0 1 IHAF CCOC(=O)C1([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CCN(C(=O)OC(C)(C)C)CC1 587396434 SGHMTOSODLTLTQ-HSZRJFAPSA-N 446.544 3.882 0 1 IHAF CCOC(=O)c1ncn(-c2c(-c3cccc(Cl)c3)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587648954 KLNYBCQTEGEHDO-UHFFFAOYSA-N 444.900 3.649 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587840174 KBZJLPHJLOTWOV-BLVKFPJESA-N 441.366 3.650 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OCC 587473899 AESQBFRMUKTKAX-BJKOFHAPSA-N 447.528 3.869 0 1 IHAF CCC[C@]1(c2nc(C)c(S(N)(=O)=O)s2)NCCc2cc(-c3ccccc3)ccc21 962667822 VXPNOQRXFWFNLH-QFIPXVFZSA-N 427.595 3.955 0 1 IHAF O=C(O)CCC(=O)N1CCC(N(Cc2ccccc2)C(=O)c2cc3ccccc3[nH]2)CC1 1772590648 QQHCYBDHGROFJZ-UHFFFAOYSA-N 433.508 3.666 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373350 STZRRWTYBOLMHZ-WWUMMRACSA-N 430.548 3.948 0 1 IHAF O=C(Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21)NC1CC1 1857749635 JLDOZIRVNCAVME-UHFFFAOYSA-N 431.565 3.930 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCC(C)(C)CO)cc1 770980 AICQKJOWCHVQAK-GGAORHGYSA-N 440.540 3.711 0 1 IHAF CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO[N+](=O)[O-])nn2C2CCCCC2)cc1 3933452 UQXOOTPLRYWOQG-UHFFFAOYSA-N 435.502 3.630 0 1 IHAF COC(=O)C(=O)O[C@@]1(C(C)=O)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 5883513 BUCYCYBQXGGILI-PFBJBMPXSA-N 442.467 3.652 0 1 IHAF COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2cccc(C)c2)c2cccc(C)c2)n1 13756041 ZPGGGSYEPLVKGB-OAQYLSRUSA-N 438.480 3.533 0 1 IHAF COc1cc2oc(-c3cc(OC)c4c(c3)OCO4)cc(=O)c2c(OC)c1/C=C/C(C)(C)O 14648337 FQPIXHGYESLXFX-VOTSOKGWSA-N 440.448 3.999 0 1 IHAF biogenic,in-vitro COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N32)c1 26771832 ZRMGYFFYBVKXNF-RCZVLFRGSA-N 431.536 3.908 0 1 IHAF biogenic CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)[C@H]1OCCO 29486234 REJAKGMXVWSVSA-ZYSHUDEJSA-N 443.466 3.686 0 1 IHAF CN1C(=N)N[C@@](c2ccncc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)C1=O 34806426 JAKDICIOTSABEG-NRFANRHFSA-N 426.398 3.887 0 1 IHAF NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccccc1Cl 72173572 LDTVDHNQFCJUJM-VMPITWQZSA-N 426.641 3.695 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 85541089 SRTGQBIWSBCVSM-MTBDXECOSA-N 448.644 3.735 0 1 IHAF C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C 95872800 WKBGSUAXJVLQSN-XLNZFTOWSA-N 449.595 3.765 0 1 IHAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CC1CCCCC1 95880441 YCLLCRBYAPUKCZ-CJTFWIGWSA-N 440.584 3.523 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95893737 FLQBTJNHFAYTGF-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF CN1[C@H]2C[C@H](CO)[C@H]1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12 100095901 XWTXPJAFVMVCOJ-QRQLOZEOSA-N 447.926 3.727 0 1 IHAF C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 119263778 ILVZNZHXRYGRGV-JONMLDEUSA-N 448.644 3.880 0 1 IHAF in-man CCc1ccc(-c2ccc(C(=O)NCC(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1 149073138 HRLHOEOXKGWVMD-JOCHJYFZSA-N 430.504 3.602 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCOC1 169044409 GSEFGWJFHUAOCL-ILWGZMRPSA-N 426.601 3.903 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)cnc2[nH]1 586980234 SUQDJSAFXFNYQV-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2N1 587123500 IVVLRHWTBKFAJD-GWCFXTLKSA-N 444.421 3.793 0 1 IHAF O=C(COc1ccccc1-c1nc2nc(Br)c[nH]c-2n1)Nc1ccccc1F 587155339 XCWNJLDWTLOAJR-UHFFFAOYSA-N 442.248 3.891 0 1 IHAF C[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173688 GLVDFMULEDHEPQ-QGZVFWFLSA-N 428.363 3.624 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239682 NFPIRRRABNGHAP-ORHBMQHOSA-N 449.573 3.521 0 1 IHAF Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1C(=O)O 587250721 QMNSNMVDOKCQHU-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OCC)(c1cccc(OC)c1)CC2=O 587483048 UGORAKXJJRSUSD-XMMPIXPASA-N 426.465 3.736 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587761270 ABDCOPZNFJAMTL-PRWKNARSSA-N 436.325 3.613 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800776 ZCALFMOJACRDNT-ASSNKEHSSA-N 434.305 3.888 0 1 IHAF CCC[C@@]1(CNC(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707150 OLMKZVCOVUAUBM-KXBFYZLASA-N 434.430 3.964 0 1 IHAF Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1 1772573765 JTZWTKLEXMYEMU-UHFFFAOYSA-N 436.589 3.811 0 1 IHAF CSCCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1 1772657610 WIIMDEVMKKTYMI-UHFFFAOYSA-N 449.580 3.594 0 1 IHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](COC(C)(C)C)C3)cc2c1 1857575739 ZYPAVNPJYSJBKQ-HXUWFJFHSA-N 449.551 3.845 0 1 IHAF Cc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 2459287 XJRCCHMHATYVMF-UHFFFAOYSA-N 435.343 3.857 0 1 IHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2486596 XYWLOIWBKSGARP-OAQYLSRUSA-N 439.556 3.897 0 1 IHAF C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 13649034 WQNKVKCCAXKKEN-VVMYJBMMSA-N 438.474 3.603 0 1 IHAF O=C(O)[C@@H](Cc1ccccc1)C[P@](=O)(O)[C@@H]1CCCN1C(=O)OCc1ccccc1 14976050 KGHGKJWLKWMFHZ-VQTJNVASSA-N 431.425 3.959 0 1 IHAF COc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)cc1OC 15944332 RCMAAODXWJDDFR-CEIOHNNZSA-N 448.585 3.857 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4cccc(OC)c4)CC3)nc(N)n2)cc1 28759820 JDPPGZGFTYJCQZ-UHFFFAOYSA-N 432.524 3.687 0 1 IHAF Cc1cnc(Nc2ccccc2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 45258151 LEZLIAHSOVEHCJ-HXUWFJFHSA-N 429.480 3.693 0 1 IHAF CN(C)CCCNc1ncc(C(=O)NCCc2ccccc2)c(NCC2CCCCC2)n1 45302495 CZNUVBYEFCCEDA-UHFFFAOYSA-N 438.620 3.805 0 1 IHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(C)cccc2s1)C1CCCCC1 49072039 LDSUSZTYDPJIIM-MDKPJZGXSA-N 442.629 3.941 0 1 IHAF C[C@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82070590 RXAUSBAOJDSRSH-SFHVURJKSA-N 448.592 3.709 0 1 IHAF Cc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(CC(C)C)nn4CC(F)(F)F)C2)cc1 82196150 NWEUTVQZBCWJCU-UHFFFAOYSA-N 446.473 3.992 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894000 LEWICOHEPVPZQC-SLSDLSHTSA-N 446.478 3.544 0 1 IHAF CCCCCCCCCCCCNC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O 143601780 CEAGHKIHWFEEGU-MJGOQNOKSA-N 432.652 3.813 0 1 IHAF CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@H](N3CCCC3)CCC[C@H]21 144757856 WYIGAGMGNRKYEG-KCZVDYSFSA-N 438.399 3.612 0 1 IHAF Cc1onc(-c2ccc(Cl)cc2)c1COc1ccc(C(=O)N[C@@H]2CCC[C@H]2O)cn1 148036042 BZWIJCMFIDASAD-RTBURBONSA-N 427.888 3.921 0 1 IHAF CC(C)(C)[C@@H](O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707277 NUDZZKQHIYHSDI-MBSDFSHPSA-N 432.524 3.693 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2[nH]1 226155682 KRJYHAVNEACZBV-DEOSSOPVSA-N 446.438 3.730 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3C4=CC[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255280226 XDRMPXRNJUMKKC-KYAXRVOVSA-N 446.628 3.800 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@@H](O)CC 299881401 NYGVUNHYFIRBIE-CWFSZBLJSA-N 436.549 3.613 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc(Cl)[nH]c-2n1 587140133 CJQNVSXTTMCTAM-LBPRGKRZSA-N 432.308 3.816 0 1 IHAF COC(=O)c1cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2cn1 587230325 DRUITSUMBALSRK-UHFFFAOYSA-N 431.452 3.634 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCc3ccco3)cc1)O2 587409342 LPITUGHXOONRLW-QFIPXVFZSA-N 426.494 3.529 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1N1CCOCC1)[C@@H](C2)C3=O 587420465 XBAHWPACHIVBGO-KKSFZXQISA-N 430.298 3.783 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587699256 WUWJVAZPCSUCGW-YYSFKGJASA-N 427.701 3.729 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808131 NFESESVAVZMXBW-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846417 DNIVAJHCOWXBSJ-BLVKFPJESA-N 442.350 3.632 0 1 IHAF Cc1cc(C)c([C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C)c1 962701392 QWGZNCOMORRBRN-JXFKEZNVSA-N 425.378 3.697 0 1 IHAF COc1cccc([C@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1OC 962906090 WXGMQZNNQYPYRR-SBUREZEXSA-N 442.874 3.782 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CN(CC4CC4)CC4CC4)O3)no2)cc1 2356658323 NVTXQIANOLVGTQ-JBRSBNLGSA-N 426.557 3.923 0 1 IHAF COc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)cc1OC 8588975 ILDQMFDXNYNCKD-HSZRJFAPSA-N 447.491 3.984 0 3 IHAF COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1 13596480 TYMXXJSBANGOMG-HNNXBMFYSA-N 435.977 3.737 0 3 IHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccccc3)cc1)N[C@@]2(CC(C)C)C(=O)OC 36386455 XKUWSIFOPGPAHG-PIXQIBFHSA-N 434.536 3.577 0 3 IHAF COc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 199247375 NWZJBZJRRUVSBU-QFIPXVFZSA-N 437.471 3.565 0 3 IHAF CC(C)CNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2112288 PKHSEIFSSUNOBX-RUZDIDTESA-N 430.508 3.794 0 1 IHAF biogenic O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055773 OCDYEJNSWZOFFJ-ICSRJNTNSA-N 431.945 3.622 0 1 IHAF CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)cc1 8591149 BQGFONITRZJJEB-CQSZACIVSA-N 427.526 3.524 0 1 IHAF CC1(C)COC(=O)/C=C/C=C/CCCCCCCOC(=O)[C@H]2CCCCN2C(=O)C1=O 26960115 CEQYRHXUFZDITL-GPSGEWEQSA-N 433.545 3.516 0 1 IHAF Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCCN3CCCC[C@@H]3C)cc2C1=O 28884506 VMDRHWWGFIRJOI-IBGZPJMESA-N 433.552 3.786 0 1 IHAF CN1C[C@@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21 40429396 DENPNXDAJOUNRS-VWLOTQADSA-N 430.508 3.889 0 1 IHAF CN(C)c1ccc(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1 40891705 IWQRFDYXFKEJNP-AAKHDSTQSA-N 449.425 3.690 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@@H](N)CC2 88260903 MKHJADDECCYHKH-OFNKIYASSA-N 436.568 3.827 0 1 IHAF COc1cccc(CN2CC3(C2)[C@H](c2ccccc2)[C@@H](CO)N3Cc2cccc(OC)c2)c1 95664584 UAFZNVPJRGCHTA-KAYWLYCHSA-N 444.575 3.919 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95874154 GZZVVNXBENMUSU-DSITVLBTSA-N 434.584 3.625 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO 95878121 XYEQKLCFBNFNNF-CVJWPJSTSA-N 431.511 3.831 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95894308 KIOABNLOXBVBAW-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF Cc1cccc2c1CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O 98208041 YTUXAQFRBNUADX-TZRRMPRUSA-N 446.547 3.968 0 1 IHAF in-vitro COc1cccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)C[C@@H]3N4)cc2)c1 100101511 LYNXDYWQKSEUBL-YXFZHOHLSA-N 434.561 3.799 0 1 IHAF Cc1nc(-n2ccc(OCc3ccccn3)cc2=O)sc1C(=O)NCc1ccccc1 103230905 ZIKYKWVGPPTCGJ-UHFFFAOYSA-N 432.505 3.506 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 104398658 PJHZZQUEJKFJEN-NRFANRHFSA-N 443.588 3.680 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccccc1 149367236 YVTDAPGSDRYEPM-SFHVURJKSA-N 430.476 3.900 0 1 IHAF C[S@@](=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1 299819648 AZOMJHJHJUYVCE-GDLZYMKVSA-N 437.546 3.737 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586901378 HCXZDPLGMIERNN-DYESRHJHSA-N 435.505 3.941 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(C(F)(F)F)cnc2[nH]1 587000593 RFDQTDHKOLQKSH-UHFFFAOYSA-N 441.207 3.707 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc([C@H](C)O)s4)[nH]c3c2)cc1 587022658 UKTGPMJOJOKRII-NSHDSACASA-N 430.511 3.549 0 1 IHAF Cc1cccc([C@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587361173 RXLYDHZUHDPMJZ-GGAORHGYSA-N 441.480 3.534 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(OCC)cc1)CC2=O 587479252 MJPUZMNJOPXDKF-XMMPIXPASA-N 426.465 3.736 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1ccc(Br)cc12 587539158 CXOQWRADQVAICF-UTKZUKDTSA-N 438.233 3.964 0 1 IHAF CC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)CC1 587593538 KDWUUQQBRIKNEC-BVAGGSTKSA-N 444.487 3.764 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806550 JYCJNIXETPAFOO-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF CN1CC[C@@H](N(C)C(=O)C2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 653758393 RZMGICVEQINHBS-LJQANCHMSA-N 435.597 3.737 0 1 IHAF COc1cccc([C@@]2(c3ccc(Cl)nc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1OC 962905259 WXGMQZNNQYPYRR-GAJHUEQPSA-N 442.874 3.782 0 1 IHAF COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1O 1772593703 ZEULIEWZPHDVGS-QPJJXVBHSA-N 425.481 3.598 0 1 IHAF CO[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H]1OC 1772600970 XFRFXZAJYNPMTM-OALUTQOASA-N 447.413 3.927 0 1 IHAF CSc1ccc(Oc2ccc([C@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857542368 RNDNSBIBJCVLJO-ZDUSSCGKSA-N 433.541 3.908 0 1 IHAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCCCC5)cc4)ncc3n12 1857592589 KGABCWOCAXCEQK-UHFFFAOYSA-N 444.543 3.992 0 1 IHAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccc(Cl)cc3)nn2)C1 1857636534 ARHXQSVLYMYRGD-UHFFFAOYSA-N 433.903 3.756 0 1 IHAF O=C(O)c1cc(OCCC(F)(F)F)c(-n2cccc2)c(I)c1O 1857745801 ZFJJFDPQMOVUTF-UHFFFAOYSA-N 441.143 3.817 0 1 IHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(I)cc2)cc1O 1911582764 VTXXQYKENCOFNS-GOEBONIOSA-N 438.261 3.580 0 1 IHAF CCCC(=O)O[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@@H]3OC(=O)C(=CC=C4CCCC(C)(C)C4)[C@H]3[C@H]21 2356788111 BWSZCKKJVLOPJO-XPDLTSPISA-N 448.512 3.542 0 1 IHAF CC(C)(C[C@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O 1548703 WUXTURZHMMFRPK-FQEVSTJZSA-N 441.377 3.802 0 1 IHAF CC1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)CC1 2466669 HEHIAIHGTCJGFR-DQEYMECFSA-N 431.580 3.762 0 1 IHAF CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(Cl)ccc1C 13493924 BOAPQIZSLVJDEB-LJQANCHMSA-N 438.959 3.938 0 1 IHAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(oc5ccccc54)c3=O)C[C@@H]21 13807860 BGHNZJFYSHXJFO-HNAYVOBHSA-N 431.492 3.519 0 1 IHAF O=S(=O)(NCCc1cccc(OCCNc2ccncc2)c1)c1ccc(Cl)cc1 28754857 MJLGNLSQGWQCLS-UHFFFAOYSA-N 431.945 3.747 0 1 IHAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074414 OPHNTJGGOBNOPG-OAQYLSRUSA-N 435.524 3.882 0 1 IHAF COc1cccc(CCNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)c1 82127590 OINMSGQBCMAUNC-UHFFFAOYSA-N 440.569 3.863 0 1 IHAF CC[C@H](C)Nc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(-c3ccccc3)cc2)n1 82154341 VLHQSKHMONQGOC-KRWDZBQOSA-N 431.540 3.887 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172685 HQGXSMOEPQAETH-HKUYNNGSSA-N 433.618 3.804 0 1 IHAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cccc(F)c2)[C@H]1CO 95878464 YAHMYUVSYAOHBK-IPELMVKDSA-N 434.309 3.994 0 1 IHAF COc1ccccc1N1CCN(C[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 96939753 GYUSVTHARXVPOC-IBGZPJMESA-N 431.536 3.892 0 1 IHAF Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OCc3ccccc3)c1)C1=C(O)CCCC1=N2 100703194 UPPAVJDYESCHMS-NRFANRHFSA-N 443.503 3.877 0 1 IHAF Cc1cc(N2CCNCC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1 117691592 VUTNEOKLYIUETI-UHFFFAOYSA-N 428.544 3.951 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726724 QLVPIBHXPCSQDU-KTIPNOMGSA-N 447.597 3.917 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335069 JDWYKORDZINCIW-LGPLSSKUSA-N 449.478 3.939 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4COc4ccc(CC(=O)O)cc41)[C@@H](C2)C3=O 587454533 UGJAXRNQOGBZQG-FNZWTVRRSA-N 428.440 3.906 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587771411 SGZKZDWYNYRKEM-YBTHPKLGSA-N 432.293 3.647 0 1 IHAF CCOCCN1C(=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772650 WCEGYRWGMSAANO-LRTDBIEQSA-N 433.321 3.749 0 1 IHAF O=C(c1ccc(O)cc1O)N(Cc1cccnc1)c1ccc(-c2ncccc2CO)cc1 653681701 YXFWMLSASHCKTQ-UHFFFAOYSA-N 427.460 3.894 0 1 IHAF CN(C)CCN(C)C(=O)c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1 653682838 MOGXBNWQMVJGSF-UHFFFAOYSA-N 447.535 3.578 0 1 IHAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1OC(F)(F)F 1772619594 SJAGXZSCDINIMC-ZBEGNZNMSA-N 449.355 3.942 0 1 IHAF CC[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857613364 SMTSJQGQTLTLGB-IBGZPJMESA-N 437.240 3.767 0 1 IHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3nc(-c4ccsc4)sc3C[C@@H]12 2356311803 QGHTULVZBNTFNI-PDFPCBJNSA-N 446.638 3.956 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@@]45C)[C@H]3CN2C1 2356518133 GWXNHKPESIETNT-BHWWIVKMSA-N 431.661 3.534 0 1 IHAF CC1(C)C[C@@H]2[C@H](C=C3COC(=O)[C@]34C[C@]24C)[C@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl 2356625246 FMQSLRCMVAPXEW-JLUAIEOKSA-N 436.719 3.534 0 1 IHAF CCOC(=O)[C@H]1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C 6577312 NNAXODQWZRUYLQ-JOCHJYFZSA-N 434.540 3.890 0 3 IHAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1cccc2ccccc12 61904003 APGPVFSOPXVLNO-JOCHJYFZSA-N 442.924 3.603 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079280 AWTMFRAAZZMANJ-QZNHQXDQSA-N 435.549 3.756 0 1 IHAF CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Br)cc1)=N2 13123066 GPSSKBIOVOHSGN-MRXNPFEDSA-N 446.330 3.526 0 1 IHAF C[C@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N1Cc1ccccc1 28530286 SXCHLPYUCIEXAY-VNXJWMOWSA-N 428.532 3.730 0 1 IHAF COc1ccccc1CO[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881285 ROIAVNVAPGZKLU-OALUTQOASA-N 439.293 3.546 0 1 IHAF CC1(C)CNC(=O)c2sc(Nc3ccc(I)cc3F)nc2C1 73221842 RJUNTBXDFOQXLU-UHFFFAOYSA-N 431.274 3.943 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@@H](c4ccc(-c5ccccc5F)cc4)[C@H]3C2)cc1 95795328 MTLIKKOEYLZGAR-SLQPCKNISA-N 430.523 3.972 0 1 IHAF COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1 96273686 KFRUOFXRWUHHPE-UHFFFAOYSA-N 426.480 3.994 0 1 IHAF N[C@H]1C[C@@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1 103252450 VOPRZOAUHMPYOS-RTWAWAEBSA-N 432.524 3.684 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116881075 DQVWGUUNHWMPMS-BGYRXZFFSA-N 428.621 3.640 0 1 IHAF O=C(COc1cc(Br)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CCC1 144848759 MKUSEZLULSJIBH-GOSISDBHSA-N 442.231 3.839 0 1 IHAF Cc1nc(-c2cn3c(n2)-c2ccc(OC4(CC5CC5)CNC4)cc2OCC3)n(C(C)C)n1 204416657 YKUMGHJLEALXIC-UHFFFAOYSA-N 434.544 3.611 0 1 IHAF CC(=O)N[C@@H]1CCC[C@H](Nc2nc3c(-c4cc5c([nH]4)[C@@H](C)NC5=O)cccc3nc2C)C1 223430812 PBTQTLAHKISEPZ-WQVCFCJDSA-N 432.528 3.597 0 1 IHAF COC1=C(C(C)C)[C@H]2C/C=C(/C)[C@H]3O[C@@](C)(O)[C@H]4C(=O)O/C(=C(\C)CC[C@]2(C)OC1=O)[C@@H]34 238746654 BDGOANHBKYFDGC-MEVSLOLKSA-N 446.540 3.775 0 1 IHAF C/C=C(/COC(=O)C=C(C)C)C(=O)OCc1ccn2c1[C@H](OC(=O)C=C(C)C)CC2=O 238757679 LNJLPJMURUHNJU-YWXGMFSMSA-N 429.469 3.581 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(F)cc1)C2 261091672 DPMXOIFDTSTMKM-WZRRTGKSSA-N 429.273 3.884 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 299806693 LGBFZKYXRAGZNO-KNPYFFGGSA-N 447.922 3.650 0 1 IHAF Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1 299839110 QCHBYMVLJFALLE-HSZRJFAPSA-N 449.484 3.852 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](C)NC(=O)CCC(=O)O)CC2=O 587471933 XIXMZOGPMKENGB-OYLFLEFRSA-N 425.481 3.575 0 1 IHAF COc1cc(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962637467 MBKARCSPPAWOBB-PBHICJAKSA-N 431.794 3.944 0 1 IHAF COc1cc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(Cl)n1 963131631 AINJXVHTGOYARU-RISCZKNCSA-N 425.894 3.536 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356505968 VSDHOXTXGGJBPB-WEPWABTCSA-N 444.612 3.864 0 1 IHAF O=C(Nc1ccc(F)cc1)[C@H](c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1 95599549 KKSODMRHOVJXKS-NRFANRHFSA-N 425.435 3.696 0 3 IHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Br 1540810 MEXIZICSHQFANT-UHFFFAOYSA-N 442.316 3.860 0 1 IHAF COc1ccccc1N1CCN(CCCNC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 1639505 UCGWLRAHZIJPNH-UHFFFAOYSA-N 437.371 3.526 0 1 IHAF C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 15214879 PFYKDKMYQRWRGF-XZOQPEGZSA-N 440.547 3.881 0 1 IHAF biogenic Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 26675145 WGXUQUPBNGMMPM-IFKAHUTRSA-N 432.495 3.712 0 1 IHAF COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccccc1C(F)(F)F 27618806 TYFWDERYXPQWSY-INIZCTEOSA-N 438.427 3.538 0 1 IHAF CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 28455771 ZVBDDGSZXMMTTJ-MRXNPFEDSA-N 449.960 3.548 0 1 IHAF CN1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3c2)CC1 45260797 IDSZLHFEKAUIOL-UHFFFAOYSA-N 436.515 3.640 0 1 IHAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1 82082428 BEGUTLINOPVDGD-QHCPKHFHSA-N 448.567 3.851 0 1 IHAF CCCCNc1nc(N2CCC[C@@H](C(=O)N(CC)CC)C2)nc2cc(OC)c(OC)cc12 82129760 RIQUZWPGFMLEGD-QGZVFWFLSA-N 443.592 3.944 0 1 IHAF CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)C1=NC=NC1)c1ccc(C(C)(C)C)cc1 103101212 QCTVBOWKIJXOCX-NRFANRHFSA-N 433.556 3.851 0 1 IHAF O=c1cc(-c2ccc(C(F)(F)F)nn2)ccn1-c1ccc2c3c([nH]c2c1)CCCNC3 115008724 GAYSMCUFKTXCKV-UHFFFAOYSA-N 425.414 3.830 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)NCc2ccccc2C#N)n2c1COCC2)c1ccccc1 143846264 AETDBWBZABRHTH-JOCHJYFZSA-N 442.519 3.701 0 1 IHAF N#Cc1nc(C(=O)N[C@H]2CCCC[C@H]2C(=O)O)c(O)c2ccc(Oc3ccccc3)cc12 146784839 PWSVIULMYJEYNX-MJGOQNOKSA-N 431.448 3.978 0 1 IHAF Cc1ccc(-n2ccccc2=O)cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1 204935141 GGVPRFJRROOJEI-QFIPXVFZSA-N 432.455 3.504 0 1 IHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 299878509 JESIZGBKHUVHOC-WIEQIGQCSA-N 427.497 3.638 0 1 IHAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c2)c1 587235083 KWNIABUBODDCCL-UHFFFAOYSA-N 439.563 3.932 0 1 IHAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccccc1C(N)=O 587390987 QBKNSRTYZBBMJB-QHCPKHFHSA-N 432.476 3.970 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cccc(OC)c1OCCN1CCOCC1)CC2=O 587474227 FQUMAYGZFSNEAP-QHCPKHFHSA-N 441.524 3.771 0 1 IHAF COc1ccc(CN2CC[C@]3(CC2=O)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587583486 SKTVMDXEJQDNBQ-JYFHCDHNSA-N 445.471 3.924 0 1 IHAF CCCc1cc2c(=O)n([C@H](C)C(=O)n3ncc4ccc(Cl)cc4c3=O)cnc2s1 587653421 HCYXBBPPHNQNLY-LLVKDONJSA-N 428.901 3.675 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587723566 BISNRLMGLKQZRF-MGNBDDOMSA-N 430.314 3.929 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767795 JQAJLPIPRAZBST-ZDHDXASZSA-N 445.332 3.938 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798927 QBMBGEJVCNFSIJ-KBARZSOFSA-N 444.341 3.860 0 1 IHAF CCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COC(C)=O 962983019 YHUTVLPPUAFRLF-UZLBHIALSA-N 439.842 3.768 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1C2=O 963111120 RGJQGDQXCWUMPT-DXPJPUQTSA-N 428.463 3.963 0 1 IHAF NS(=O)(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@@H]2c2ccccc2OC(F)F)cc1 1772592231 KFXGWBBGGVAWMD-PMACEKPBSA-N 444.459 3.807 0 1 IHAF CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CC[C@]1(C)C(C)=CCC[C@@H]1C 2356420415 ZWSGURSNDHDWDQ-NZQKXSOJSA-N 439.666 3.692 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@H]1O 2356852561 QQUATKXYZYNWKK-KLNSUKDCSA-N 429.605 3.554 0 1 IHAF CCOC(=O)[C@@]1(C)C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1C(=O)OC 13814440 VFGWFAKECXPBKU-XMMPIXPASA-N 439.464 3.578 0 3 IHAF O=C(CC1CCCC1)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1 198920785 BZSCUCLMZJNOBI-GMAHTHKFSA-N 431.621 3.682 0 3 IHAF COc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1C 12242048 IKZXJAVSAHGRFN-NQIIRXRSSA-N 436.581 3.894 0 1 IHAF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@H](c3ccco3)O[C@]12C(=O)CO 13651837 PMXJDMUVTFCSPF-SHSWWMDPSA-N 426.509 3.746 0 1 IHAF O=C(O)CN1C(=O)[C@@H](O[P@](=O)(O)CCCCc2ccccc2)CCc2ccccc21 13737324 ZAGLCORVVOGVQY-FQEVSTJZSA-N 431.425 3.644 0 1 IHAF CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 16032734 CYSXQTKDKGUAOR-MRXNPFEDSA-N 431.510 3.620 0 1 IHAF biogenic CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 26945679 DOTYNYOUUZXEMK-GPXNEJASSA-N 426.520 3.841 0 1 IHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1 60327399 PJNDAZQEJOLDIW-XZOQPEGZSA-N 430.539 3.949 0 1 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894587 CLVZMKYRVQCIMH-AKFKNWHVSA-N 443.503 3.716 0 1 IHAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccsc2)C3)cc1 101283366 QWOVRGQBXAFYSA-BEVDRBHNSA-N 434.583 3.963 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(F)c(C#N)c1 146056778 LHBGFROQNRMBRB-MGPUTAFESA-N 438.503 3.535 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c(OC)c1 169363657 DBNVSRVFBCRPDT-FDUMXTAHSA-N 444.487 3.514 0 1 IHAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 209547052 RCBUNIKUAXBZFY-JTQLQIEISA-N 442.310 3.820 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299879923 LLXRMVQNNBKRGN-QQSVUBKYSA-N 444.531 3.897 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Cl)cc3[nH]2)C(C)C)cc1 586932657 INGCPDUKNAXDCZ-IBGZPJMESA-N 434.949 3.528 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586939248 SGRBOIYRGBVJCG-OAHLLOKOSA-N 425.869 3.729 0 1 IHAF COC(=O)c1c(NC(=O)C[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)sc2c1CCC2 587414191 LGLPONHMLJPPPZ-QFIPXVFZSA-N 428.510 3.667 0 1 IHAF C[C@@H]1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)C[C@@H](C)N1C 653754357 YDPWORWQAOLKQD-IAGOWNOFSA-N 442.523 3.716 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3cc(Br)cnc32)N1 962628604 FOHSAHAUNCVUML-YVEFUNNKSA-N 443.219 3.531 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CC(=O)Oc3c(Cl)cc(Br)cc31)NCC2 962927142 DVZAIAIORNTOGH-HXUWFJFHSA-N 449.732 3.503 0 1 IHAF CCCNC(=O)C1CCN(C(=O)c2cc3ncsc3n2Cc2ccc(OC)cc2)CC1 1772647886 BLQUFAVCDFNUMI-UHFFFAOYSA-N 440.569 3.533 0 1 IHAF COc1ccn2nc(C)c(C(=O)NCc3nnc(-c4ccc(OC(F)(F)F)cc4)o3)c2c1 1857542553 IKMUZNQRKSNUDV-UHFFFAOYSA-N 447.373 3.530 0 1 IHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356290878 DCMYCNBEIPKCHZ-IRMYBRCSSA-N 441.934 3.626 0 1 IHAF CC[C@H](COC(C)=O)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@H]1C 2356476626 HUJYPQDJLWLYGI-GVXHXWLKSA-N 443.540 3.971 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@@]23C[C@H]13 2356788708 CJGLVDUCESBWKA-BNSWCACXSA-N 434.529 3.586 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 4055044 HTRGUVDEDLNMIC-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 28958643 RSLNXBMXQOPLKD-UHFFFAOYSA-N 448.426 3.883 0 1 IHAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3cc4c(cc3O[C@H]1O2)OC(C)(C)C=C4 33832157 JVOZCNOWAZWOLM-ZCYQVOJMSA-N 436.460 3.972 0 1 IHAF biogenic CSCCNc1cc(-n2nc(C(F)(F)F)c3c2CC(C)(C)CC3=O)ccc1C(N)=O 64744336 ISQWIAFSRBRSHC-UHFFFAOYSA-N 440.491 3.920 0 1 IHAF in-vitro Cc1nc(-c2nc3ccccc3n2Cc2ccccc2)sc1C(=O)N1CCN(C)CC1 66079014 VFWPJZSEJXAONA-UHFFFAOYSA-N 431.565 3.904 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCN2CCCCC2)cc1 82177890 JIODUQYTBQAKCB-UHFFFAOYSA-N 436.560 3.834 0 1 IHAF CCCC[C@H](C)C(=O)N[C@H](C(=O)N1C(=O)C(C)=C(OC)[C@H]1Cc1ccccc1)C(C)C 86033434 HMXDFLALTRZBII-WMQCIHAUSA-N 428.573 3.854 0 1 IHAF biogenic O=S(=O)(c1ccc(F)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100093961 APEALOOACGVLMX-NUNAXRQHSA-N 426.488 3.760 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1NC1CCCC1 118608688 UCVRGRGAOAEHFU-GJZGRUSLSA-N 432.508 3.855 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 169293079 LGBFZKYXRAGZNO-PZENNZQWSA-N 447.922 3.650 0 1 IHAF O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(-c2nn[nH]n2)cc1 202740114 QWABUVSEHJPMBP-UHFFFAOYSA-N 434.456 3.628 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(Br)ccnc4[nH]3)CC2)cc1 586954555 FPLRHZRMFDGOSZ-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCO4)C[C@@H]2CCCC[C@H]21 586962074 ULOYDBRUORZSMY-KYNGSXCRSA-N 425.510 3.986 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)[C@@H](C2)C3=O 587414144 SZPCLPJTTIDZKY-QZBIMVINSA-N 433.254 3.798 0 1 IHAF Nc1nnc(SC[C@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587616508 DAAGNWMPTVYSHX-FOIQADDNSA-N 427.507 3.729 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587775175 RFRHXQBMEYGZFX-VEKZEGMTSA-N 441.341 3.583 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587845379 DXSLRVYVDXSJSS-YPMLDQLKSA-N 426.307 3.560 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(-n2cncn2)cc1Cl 587867058 RKHFJRWAOVZHIX-UHFFFAOYSA-N 448.792 3.895 0 1 IHAF COC(=O)c1c([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2n1C 962632834 JIRUYEBRTWYZMX-FZKQIMNGSA-N 448.397 3.552 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3[C@@]3(NCCc4c(C)ccnc43)C2=O)cc(OC)c1OC 963070915 HXQSWDPGCKWHIG-NVQXNPDNSA-N 446.503 3.508 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C[C@H]3C[C@@H]3C(=O)C1(C)C)N(C(=O)c1ccccc1N)CC2 963154514 LDBCIQVUJJAQPX-JNEQXLIQSA-N 434.536 3.815 0 1 IHAF O=C1COc2ccc(CNC(=O)c3nc(O)c4cc(C5CCCCC5)sc4n3)cc2N1 1772607575 VSLVJIBOSDQNRC-UHFFFAOYSA-N 438.509 3.706 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3nc(C4(c5cccnc5)CCC4)[nH]c3n2)C1)N1CCCC1 1772653655 LDMRQKLUGHKWTH-GOSISDBHSA-N 430.556 3.662 0 1 IHAF C[C@@H](O)[C@@]12Cc3c(CO)cnn3C[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857585459 MKORGAGKIIWAGX-WYQQBTRUSA-N 440.628 3.849 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CC[C@H](O)C3)cc21 1857597678 XVGPMXDBHOPFTO-QFIPXVFZSA-N 441.531 3.547 0 1 IHAF CCOC(=O)N1CCN(C(=O)c2cn(-c3ccc(C)c(C)c3)c(=O)c3ccccc23)CC1 4143489 ZGRUCEXYNSBBRI-UHFFFAOYSA-N 433.508 3.522 0 3 IHAF CCc1ccc([C@@H]2CN3C(=O)CN(CCCOC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131336 ITVWUTZRWUGTPU-KDYSTLNUSA-N 445.563 3.798 0 1 IHAF biogenic COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 12355248 ZMOPMAIWSBRIMS-BUZBWCNWSA-N 441.531 3.814 0 1 IHAF C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H](C)CN1 13796203 GAQHMGYYEGQCRH-ZIAGYGMSSA-N 445.951 3.603 0 1 IHAF COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1 20765772 VYWVVQDZSFUGGK-ALXVOYRVSA-N 436.618 3.721 0 1 IHAF CCOCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12 28521530 GIUIAYFSIDPDLI-UHFFFAOYSA-N 425.492 3.999 0 1 IHAF O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1 28568669 KZYWKHUJTXLNJM-KRWDZBQOSA-N 447.495 3.940 0 1 IHAF C[C@H]1CN(C(=O)COc2ccc(Cl)cc2CC(=O)O)[C@H](C)CN1Cc1ccc(F)cc1 28821517 RXOZQRSGERTCJX-JKSUJKDBSA-N 448.922 3.606 0 1 IHAF CCCc1ccc(S(=O)(=O)N(Cc2ccc(OCC)cc2)[C@@H]2CCCCNC2=O)cc1 28957558 VFUWUVAUZKGAEL-HSZRJFAPSA-N 444.597 3.897 0 1 IHAF Cc1cc(C)n(C(=O)CO[C@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1 40899031 JVOCGVLUDQGWKQ-HXUWFJFHSA-N 436.903 3.905 0 1 IHAF Cc1c(NC(=O)c2sc(=S)n(-c3ccccc3)c2N)c(=O)n(-c2ccccc2)n1C 40943359 SZUJDCYVYGIXAP-UHFFFAOYSA-N 437.550 3.901 0 1 IHAF COc1cccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)c1OC 49020496 JFRSZDORAGVQRA-JOCHJYFZSA-N 435.520 3.989 0 1 IHAF COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175370 DTGHSARJKVHGJR-MAUKXSAKSA-N 439.512 3.867 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 116828657 FNQOKYKRWVXCIL-KSFYIVLOSA-N 440.482 3.577 0 1 IHAF CC(C)c1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144921986 IYPZTKPCTOMGLM-QFIPXVFZSA-N 432.442 3.978 0 1 IHAF CC(C)(C)OC(=O)NC1(c2nc3c(F)cnc(Br)c3[nH]2)CCC(=O)CC1 587234561 PLDOMDRWZBDRMP-UHFFFAOYSA-N 427.274 3.723 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344339 NMOLEOIUWFYFBL-RZPFDVGOSA-N 447.462 3.846 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCc3ccco3)cc1)O2 587409341 LPITUGHXOONRLW-JOCHJYFZSA-N 426.494 3.529 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(N4CCC(C)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O 587438091 MARKTVBUZNFWSP-FDDCHVKYSA-N 445.519 3.737 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587768264 TZKABQWZKRJKIO-FPTDNZKUSA-N 446.364 3.880 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850434 YWOUJZCDDZTRLW-MLCYQJTMSA-N 426.307 3.560 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)CN1C[C@H](C)O[C@@H](C)C1 587863428 JHVXIULNOYFVMH-ILXRZTDVSA-N 425.451 3.963 0 1 IHAF C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccc(C(F)(F)F)cc4)cc3OCC)NC2=N1 587867032 UNKGHPYPYWOCAJ-UHFFFAOYSA-N 430.390 3.614 0 1 IHAF CC(=O)Oc1ccccc1[C@@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892970 HTTWNFFFHCEOAX-RDPSFJRHSA-N 441.405 3.920 0 1 IHAF COc1ccc([C@@]2(c3cccc(CN4CCOCC4)c3)NCCc3c(C)ccnc32)cc1 963071383 ROHMEBKIRNKZNN-MHZLTWQESA-N 429.564 3.668 0 1 IHAF COc1cc2c(cc1OC)[C@@H](c1n[nH]c(C)c1Cl)N(C(=O)c1ccccc1N)CC2 963146490 XYFFZLWYIXFZRG-NRFANRHFSA-N 426.904 3.759 0 1 IHAF [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)cc1C(F)(F)F 1772582736 DWAWYFTZRAUXKN-SFHVURJKSA-N 444.369 3.630 0 1 IHAF C[C@@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ccccc1-n1nccn1 1772653093 BBHURGNHPCELRC-YLJYHZDGSA-N 430.434 3.834 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNCc4cccc(OC)c4)O3)no2)cc1 2356287534 LDTGJJSJEBEJEP-LSQMVHIFSA-N 438.524 3.600 0 1 IHAF CC[C@H](COC(C)=O)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C 2356476631 HUJYPQDJLWLYGI-LRXXFRMXSA-N 443.540 3.971 0 1 IHAF COc1ccc([C@@H]2O[C@H](OC(C)=O)[C@H]3[C@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc1OC 2356726066 VWDHPSSXYGZTMS-MBPADAORSA-N 444.480 3.685 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1)c1cccc(F)c1 2356862487 VBLOKSREIFHVCJ-GHTZIAJQSA-N 449.507 3.910 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c(C)c1c32 66166826 KPQRZOMZOFKSLE-ZGIXKRAYSA-N 446.584 3.977 0 3 IHAF N=C(N)NCCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 2007346 MKHOQLFGKJSOSQ-QHCPKHFHSA-N 439.563 3.745 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 4055046 HTRGUVDEDLNMIC-GJULWVSJSA-N 429.948 3.897 0 1 IHAF CC1(C)CCc2cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c3c(c2O1)OC(C)(C)[C@H](O)C3 13303775 ZAGCAZVMJBNNSU-AZUAARDMSA-N 440.492 3.982 0 1 IHAF biogenic Cn1cnc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc21 13528814 JNYHRUVUEFUAOK-UHFFFAOYSA-N 429.484 3.510 0 1 IHAF N=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 13816157 UDRSKXKDDPXGOH-IBGZPJMESA-N 441.377 3.836 0 1 IHAF CC1(C)CCc2cc([C@@H]3Oc4c5c(cc(O)c4C(=O)[C@@H]3O)OC(C)(C)CC5)c(O)cc2O1 15216494 SUOZNAKMRAJWAA-GMAHTHKFSA-N 440.492 3.982 0 1 IHAF biogenic C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Cc2ccccc2)cc1 27204197 UNLUMTYIPYQZRK-KRWDZBQOSA-N 429.524 3.560 0 1 IHAF Cc1c(C)c2c(c(C)c1O)CC[C@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 27429910 GHVMCVHCRDMSIU-MJGOQNOKSA-N 427.522 3.984 0 1 IHAF COc1cccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 38347006 VSHFJDFDEHUHMG-HTAPYJJXSA-N 425.558 3.543 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CC[C@@H](C2)N1 68249149 WIHBSZQMVJUBGL-HRAATJIYSA-N 430.483 3.792 0 1 IHAF COC[C@H]1C[C@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71341060 UUSJYXOZYGQPOK-UNMCSNQZSA-N 448.567 3.754 0 1 IHAF O=C(NCc1ccc(F)cc1Cl)c1c(O)[nH]c2cc(Cc3ccccc3)cnc2c1=O 73160107 MKBOLWCAEVSPDO-UHFFFAOYSA-N 437.858 3.942 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1 95795262 XSDFHOHDMKHWQT-OBDYRVMHSA-N 428.532 3.533 0 1 IHAF COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175371 DTGHSARJKVHGJR-QAPCUYQASA-N 439.512 3.867 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]2N3)cc1 100109241 FKWMNBPNRPMFHZ-FVRPBGSPSA-N 434.561 3.799 0 1 IHAF COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633411 IXYHZNSKAQRQHC-DNVCBOLYSA-N 433.533 3.917 0 1 IHAF O=C1c2ccc(OCC[C@@H](O)CO)cc2COc2cc(Nc3ccc(F)cc3F)ccc21 103292992 IGEIZXSGPWMAKF-QGZVFWFLSA-N 441.430 3.954 0 1 IHAF COc1cc(Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)c2)cc(OC)c1 145302109 NUEREGULGFAGFS-OAHLLOKOSA-N 426.922 3.558 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(OC(F)(F)F)c2)cc2c3c(oc12)CCNC3 147959885 ZNUOGHXJVUNQSY-UHFFFAOYSA-N 427.400 3.819 0 1 IHAF COc1cc2nc(N3C[C@H](C)C[C@@H](C)C3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC 149517543 JKXZQZYHRDNQDE-HZPDHXFCSA-N 441.576 3.552 0 1 IHAF C[C@H]1CN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C[C@H](C)N1 169706658 LFADUIRQONUDKK-HOTGVXAUSA-N 443.559 3.815 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3CCOCC3)cc12 223834892 YAIILFXOQLIACI-DEOSSOPVSA-N 432.455 3.871 0 1 IHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 231378627 DPHVAQHEBFXSHR-GAJHUEQPSA-N 447.539 3.742 0 1 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(C)cc3)cc2[nH]1 231467102 AMXSNSOKRKFXTE-XMMPIXPASA-N 428.448 3.903 0 1 IHAF CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@@]45C3=CC(=N)c3ccccc35)cc2c1 473135903 VRVAJUSXDHCQNV-MRDQGFSESA-N 426.520 3.787 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4ccc5ncccc5c4[nH]3)cccc12 586941041 CFWLBKCWKLVNCJ-UHFFFAOYSA-N 431.521 3.809 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cccc(NN)c3)c(=O)c3ccccc23)cc1OCC 587668341 AHMYVRQTUKZTHH-UHFFFAOYSA-N 444.491 3.835 0 1 IHAF COc1ccc(CN2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1 653918433 DLIUAJQQXGGYDT-UHFFFAOYSA-N 435.568 3.669 0 1 IHAF CC1(C)Cc2occ(C(=O)O)c2[C@]2(C1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973236 JRVGNMHAXBDHPW-ODXCJYRJSA-N 425.815 3.724 0 1 IHAF CCCOc1ccc([C@]2(CN)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963175573 HCCKEYSTVAUKOJ-ICSRJNTNSA-N 442.865 3.949 0 1 IHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(Cl)cc2F)C1 1772582738 FFESRVCXYOPBQI-GFCCVEGCSA-N 447.898 3.500 0 1 IHAF COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCN2CCOCC2)cc1OC 1857770694 BXDPVGCXLNHVTC-UHFFFAOYSA-N 439.508 3.968 0 1 IHAF CC(=O)OCC(=O)[C@@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356607258 SHDBIRRQXSOJGM-CIIGKXGJSA-N 434.573 3.824 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@]2(C)[C@@H]([C@H]1O)[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 2356646750 OAPCBTAQFWATDG-LPAJXAQDSA-N 446.628 3.656 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCO 4152153 NBXWQGCERDHCFU-ILBGXUMGSA-N 430.504 3.953 0 1 IHAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(C(=O)N(C)C)ccc2O)c1F 13474040 FFLUOHORAZSTDQ-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF CC(C)=CCc1c(O)c(C[C@H](O)C(C)(C)O)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 14780824 HSPZURODGUDKAX-UXHICEINSA-N 442.508 3.693 0 1 IHAF biogenic CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)Cc2ccccc2)C[C@@H]1C 20114106 QCMLZLRTNMAAMB-ZDUSSCGKSA-N 437.359 3.567 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2OC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1 26651739 PGJRJWITRNXVOG-WPYKKVEZSA-N 445.500 3.886 0 1 IHAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 26662870 ZHNARSLPOFLZHQ-QGZVFWFLSA-N 445.324 3.508 0 1 IHAF COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N(C)c3ccccc3)C1)N2 28529674 RUTHZQZGQDICRB-DEOSSOPVSA-N 447.495 3.506 0 1 IHAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncnc2ncn(C)c12 29466667 ZHLXWRXMWNIIQY-UHFFFAOYSA-N 425.500 3.627 0 1 IHAF O=C1[C@@H](c2ccc(Oc3ccccc3)cc2)N(CCc2ccccn2)C(=O)[C@@H]2CCCN12 45386380 ICYAOWMFAOYIBH-BJKOFHAPSA-N 427.504 3.991 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)co1 82069232 ZQNGGUHIOXLZSB-UNMCSNQZSA-N 447.535 3.629 0 1 IHAF COc1ccc(CCNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)cc1 82131261 WWGYUDPTQPPWBS-UHFFFAOYSA-N 440.569 3.863 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95893851 DSMWEWAIAIITAC-CUYJMHBOSA-N 445.494 3.776 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCCO1 261159940 QRDDKCATKOBJNH-KKLQWCBXSA-N 428.573 3.839 0 1 IHAF O=C1C[C@@H](c2nc3c(F)cnc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587147983 DSTXBDGCMIRWQN-SECBINFHSA-N 425.208 3.654 0 1 IHAF Nc1ccc(-c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)cc1N 587163887 MWXVOVRJUPFXCX-UHFFFAOYSA-N 428.471 3.811 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240800 XAPFPHZJULVTHJ-IEBOFQNGSA-N 433.480 3.955 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)CC2=O 587487798 OACAIIUDWALXRM-MWTRTKDXSA-N 433.501 3.621 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1c(F)cccc12 587572508 VQIAOAOQWAQVOY-PGRDOPGGSA-N 426.421 3.566 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587730683 XMDZZONCHZTXAF-GIPWTMENSA-N 438.268 3.903 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(C/C=C\c3ccc(OC)cc3OC)[nH]c2c1 587928616 GEZXHWNBIZWWDK-SREVYHEPSA-N 429.542 3.914 0 1 IHAF CC1=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(C(=O)O)=CN1C1CC1 963186398 VEGSLOQMGHHPMZ-LIRRHRJNSA-N 442.821 3.503 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](C)O)c(F)c21 1857579088 LRGJKKWCXGUDAA-KRWDZBQOSA-N 447.510 3.590 0 1 IHAF COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(N3CCN(C)CC3)s2)c1 1857600351 GHZUYJNGSRBRHK-UHFFFAOYSA-N 438.553 3.831 0 1 IHAF COc1ccc([C@]2(OC)O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@]2(C)O)cc1OC 2356672368 HGNZMFBTCJXSJN-ANJRMRLFSA-N 448.512 3.687 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Cl 601928 GQABMKHWSKPQNS-UHFFFAOYSA-N 440.886 3.653 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4043550 XHGVZWXAKJBODT-PZJWPPBQSA-N 433.911 3.790 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079308 AWTMFRAAZZMANJ-FUDKSRODSA-N 435.549 3.756 0 1 IHAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 15953451 CITJSBWKZIMZQM-HYBUGGRVSA-N 447.535 3.670 0 1 IHAF biogenic CC(C)C(=O)OC[C@@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 40860280 BYHGFZFCZNWEAU-KCQGCRJXSA-N 440.336 3.985 0 1 IHAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ccccc4n3)CC2)c2ccccc21 45299578 RCIKNTBWAKZQCF-UHFFFAOYSA-N 436.537 3.580 0 1 IHAF CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCC2CCCCC2)c1 49067205 QQZTVOYBNMHDNQ-UHFFFAOYSA-N 437.510 3.510 0 1 IHAF Clc1nc(Cl)nc(NCc2ccc(CNc3nc(Cl)nc(Cl)n3)cc2)n1 72110074 QHLVKGXPXXTREO-UHFFFAOYSA-N 432.102 3.894 0 1 IHAF NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 73222842 MWGGMZXPYBRHEX-JOCHJYFZSA-N 440.503 3.637 0 1 IHAF CCN(C)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82144842 UTRLMEIQKQJASH-IYBDPMFKSA-N 442.560 3.744 0 1 IHAF CN1CC[C@]23Cc4nc5cc(C(F)(F)F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 95562076 XIPJGVRZHXTWEU-WXFUMESZSA-N 440.465 3.987 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4ncccn34)n2)cc1 95596660 NIIXCDBLHKNYDL-UHFFFAOYSA-N 436.479 3.633 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95875323 QXOMSULLTMTKRP-VJGNERBWSA-N 428.580 3.877 0 1 IHAF Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc1C(N)=O 143295882 JYFDYBOJAMYOIC-UHFFFAOYSA-N 431.467 3.604 0 1 IHAF CCOC(=O)C1=C(O)C[C@@H](c2ccccc2)N([C@@H](O)Cn2ccnc2)[C@@H]1c1ccccc1 169342720 XNOJGKLWPPRNCY-ODGPQVTHSA-N 433.508 3.765 0 1 IHAF Cc1ccc(CN2CSC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1 169345813 WIAGWFFOBQRKIH-UXHICEINSA-N 433.618 3.633 0 1 IHAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)o1)OC(C)(C)C3 209514405 AVILCRNTRUKHRW-FQEVSTJZSA-N 439.899 3.850 0 1 IHAF CN(C)CCOc1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1 587002338 JVBOANXBZSBITO-UHFFFAOYSA-N 428.334 3.858 0 1 IHAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587034263 GSGYXIBZLRDFDX-HNNXBMFYSA-N 428.539 3.696 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)cc1 587038944 CKGVTVKFYOYHLA-LJQANCHMSA-N 445.566 3.643 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C)CC3)c(Br)c1)O2 587378551 VJRHUCNXTCOVBW-FQEVSTJZSA-N 430.346 3.798 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587420380 KNBYJJLFBYQACR-ZHRRBRCNSA-N 448.393 3.879 0 1 IHAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558642 XTNKEFXUCMXSBH-LCDZFQHCSA-N 434.391 3.841 0 1 IHAF O=Cc1ccc(OCCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 587566715 XSNYRXKIDHFRPI-UHFFFAOYSA-N 427.629 3.650 0 1 IHAF O=C(COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)NC1CC1 587581359 WAZGAKDEVGZVJB-DHLKQENFSA-N 431.444 3.753 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719019 JZGNSKFYMMJKPJ-NIVTXAMTSA-N 430.268 3.632 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587800732 YOYUGDUICWPWKX-LRTDBIEQSA-N 438.337 3.508 0 1 IHAF O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1 653798419 PBZRMGPGGMJHMI-WOVMCDHWSA-N 438.509 3.798 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@](C)(C[C@H]1CCCCN1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628963 QUSJCHVCESDYSU-LJFZDNNRSA-N 430.545 3.883 0 1 IHAF COC(=O)[C@H]1[C@H](C)CC[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962634381 VKBQRXBJZGMMDO-UZBSMFKNSA-N 445.512 3.550 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 962979274 SDZVCLPYECUIKB-YXJHDRRASA-N 431.826 3.648 0 1 IHAF O=C(O)COc1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180632 QHMXNXVRQMAGOT-SJCJKPOMSA-N 429.778 3.511 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)[C@@H]4C[C@H]5C[C@@]46C[C@H]56)cn3n2)c(-c2ccc(F)cc2)n1 1772582925 OHSJWPUMSBSYCT-JHNFZEFCSA-N 428.471 3.921 0 1 IHAF O=C(NC1CC1)c1ccc(-c2cn3c(-c4ccc(C(=O)NC5CC5)cc4)cnc3cn2)cc1 1857618355 QTBOHVOBMXJWMA-UHFFFAOYSA-N 437.503 3.848 0 1 IHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356721435 DXVVPAJFBNCBER-XOHLJDMPSA-N 440.628 3.796 0 1 IHAF COc1cc(CNC(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCCN 1548140 QNWOXYYMDJVEGG-UHFFFAOYSA-N 428.385 3.546 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040654 IJBWTHCAEIKGDB-FSJXIACGSA-N 446.954 3.703 0 1 IHAF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4080593 HNFNKKFIDYWHET-JTHBVZDNSA-N 425.529 3.778 0 1 IHAF C[C@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1 29124730 PQZLGRWBEPRBOT-GASCZTMLSA-N 446.573 3.937 0 1 IHAF CC(C)=CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2 49785215 RQEOXWSSPSXTMO-UHFFFAOYSA-N 449.536 3.538 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](COCc3ccccc3)C(=O)N3CCCCC3)co2)cc1 82074437 IGLPXNBNVCOKNQ-QHCPKHFHSA-N 447.535 3.978 0 1 IHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O 95872838 WKBGSUAXJVLQSN-IMWIBFENSA-N 449.595 3.765 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)cc1 95875246 BFAJUVPOTUOYBT-SDHSZQHLSA-N 437.584 3.705 0 1 IHAF COc1cccc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cccc(F)c4)nc23)n1 118400296 ICJHBZTYLFLFTH-LJQANCHMSA-N 432.459 3.866 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936925 FYRLHXNMINIDCB-DQCIGKGLSA-N 448.644 3.735 0 1 IHAF endogenous,in-man CCN(CC)CC(=O)Nc1c(C[C@@H]2c3ccccc3CCN2C)ccc(OC)c1OC 169323677 ZHSXWLASZDRDCC-OAQYLSRUSA-N 425.573 3.756 0 1 IHAF COc1cc(-c2cn([C@H]3C[C@@H]([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1 170160212 MFJXWLTXBCRHSJ-PXNSSMCTSA-N 438.608 3.607 0 1 IHAF C/C=C/C=C/C=C\[C@H](O)[C@H](C)[C@@H](CC[C@@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 195498779 PQNNIEWMPIULRS-BCTBXMGFSA-N 428.462 3.684 0 1 IHAF c1ccc([C@H](CN2CCC(N3CCCCC3)CC2)N2CCN(c3ccccn3)CC2)cc1 198333729 SUKZPDAPKWRDON-SANMLTNESA-N 433.644 3.895 0 1 IHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3)C[C@@H]3C[C@H]32)c2ccccc21 205054445 AIORQXWESUEOLO-RQUSPXKASA-N 437.887 3.855 0 1 IHAF CC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@@H]2O)C1 206888109 NOPGIWXXBHGSGK-GMAHTHKFSA-N 443.881 3.893 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC4CC4)ncc3Cl)C2)cc1 261088757 DCBNDVDMRRJSLY-MGPUTAFESA-N 443.979 3.831 0 1 IHAF CCn1c(NC2CCCC2)nc2c(-c3ccc(N4CCOCC4)nc3)csc2c1=O 299832563 JUTYAJADZTZCBP-UHFFFAOYSA-N 425.558 3.731 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2nc(Br)c[nH]c-2n1)c1ccc(F)cc1 587171806 WKEJZDYZVGLTHP-UHFFFAOYSA-N 448.277 3.674 0 1 IHAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C 587560273 DRABQZPCTWWBAJ-RCVLUPJOSA-N 449.551 3.794 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)CCC1=O)c1ccccc1F 587570095 UPJIDSDTKINURC-RDGATRHJSA-N 447.418 3.537 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587727615 BXACAGAHZXQJNO-GIPWTMENSA-N 448.267 3.931 0 1 IHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3ncc(Br)cc3F)N12 962644354 QSUQHXZJVDKKOE-XLIONFOSSA-N 430.277 3.719 0 1 IHAF CCN(CC)c1nc(=Nc2ccc3c[nH]nc3c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1 1772626398 IATJGRPWUWWKNO-UHFFFAOYSA-N 449.359 3.632 0 1 IHAF CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c12 2114447 RCJINVKJESWGOW-UHFFFAOYSA-N 429.513 3.830 0 3 IHAF biogenic COc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 1813355 MSXFHQCGSVCQFL-DHIUTWEWSA-N 444.487 3.559 0 1 IHAF COc1ccc2nc(N3CCC(C(=O)NCCCN4CCC[C@H](C)C4)CC3)sc2c1 4757445 TVFDEQFTZTZCBH-KRWDZBQOSA-N 430.618 3.760 0 1 IHAF COC(=S)NC[C@H]1CN(c2ccc(Sc3ccc(NC(C)=O)cc3)c(F)c2)C(=O)O1 28382794 KFDZRPHJIAMECE-HNNXBMFYSA-N 449.529 3.781 0 1 IHAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1 28761178 YRVSTXOCNVZKRF-KRWDZBQOSA-N 433.936 3.763 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc([C@@H](N)CC(=O)O)cc2)n1)c1ccc2ccccc2c1 40406401 LOCFHKGLFJWAJO-VLIAUNLRSA-N 428.496 3.922 0 1 IHAF COc1ccc2cc3[n+](cc2c1OCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2 64527823 RGYSVWJMQZUXQI-UHFFFAOYSA-N 433.528 3.952 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc(F)cc1 82139389 AGKTWJDJPIASJU-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF O=S(=O)(c1ccc(F)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12 95556782 OVHUNRHPLJSAPI-UHFFFAOYSA-N 445.526 3.985 0 1 IHAF CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95571583 AMYMXOZDTLBQEV-NRFANRHFSA-N 428.960 3.995 0 1 IHAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904739 GTALSDQXGGEWEF-GVAUOCQISA-N 442.515 3.797 0 1 IHAF Cc1ccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1 101636184 QVNYQMPOJPXEFQ-ZHRRBRCNSA-N 427.549 3.982 0 1 IHAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2cccc(O)c2)cc1F 103222134 OZWAHLYELDZVPA-HXUWFJFHSA-N 442.516 3.912 0 1 IHAF CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1 168193169 BIOJVWLNPPOUGW-RPHGYIDUSA-N 442.383 3.980 0 1 IHAF COc1ccccc1C(=O)N1CCN(C[C@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198335561 MONHWVMCOTWFHP-DEOSSOPVSA-N 448.542 3.518 0 1 IHAF O=C(O)/C=C\c1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1 586881287 VOTWQYVOSYJYSM-WAYWQWQTSA-N 425.613 3.981 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(OC)ccc5[nH]4)[nH]c23)cc1 586952443 DKKBZXJIHVBUQW-UHFFFAOYSA-N 449.492 3.924 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnc([C@@H](C)O)s3)[nH]c2c1 587021337 HMSSBEVYGHRWFR-LLVKDONJSA-N 430.511 3.549 0 1 IHAF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2ncc(I)cc2[nH]1 587147916 UUWFMEUXSTZLLU-UHFFFAOYSA-N 437.191 3.908 0 1 IHAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)c(F)c(F)c2[nH]1 587566289 FFXFHKKCYJXVMT-UHFFFAOYSA-N 435.265 3.523 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587759627 HGVULQRQSRGXMQ-UZSYQUHHSA-N 447.348 3.924 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587775334 ZGTKVIVHBDKNNN-MPBGBICISA-N 435.293 3.549 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1nc3nonc3nc12 587790516 CKDAFOSJJCUJSW-LXGOIASLSA-N 438.260 3.721 0 1 IHAF CC(C)(C)N1C(=O)C=C(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[S@]1=O 1857584400 FGIDWKHGJPGXEV-MUUNZHRXSA-N 428.535 3.524 0 1 IHAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4cn(C)c5ccccc45)C[C@@H]3F)[nH]c2c1 2356300045 SMFUOGGSZQYUSD-PGRDOPGGSA-N 436.487 3.580 0 1 IHAF O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788964 OLFVPRASBUPEIM-RBBKRZOGSA-N 436.483 3.578 0 1 IHAF C[C@H](CCCNC=O)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 28977932 NRAYTBIOBSHIAV-CQSZACIVSA-N 445.368 3.596 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC[C@H]3O)c2)CC1 29567213 DTUCCDRFZFVGSC-RUZDIDTESA-N 437.584 3.741 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1CO[C@H](C)CN1CCN(c2ncccn2)CC1 45387617 KTDHDMSKQGZSFD-GOSISDBHSA-N 439.535 3.951 0 1 IHAF COCC(=O)N(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1 73156134 FWCHTVBBMWOGGE-UHFFFAOYSA-N 434.374 3.617 0 1 IHAF CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccc3Cl)CC1)C2=O 73316733 FANSPMZRWBFNLV-UHFFFAOYSA-N 442.991 3.977 0 1 IHAF CN(CCc1ccccn1)c1nc(-c2ccncc2)nc2c1CN(C(=O)OC(C)(C)C)CC2 95564070 GKHWGEVOTVKWSL-UHFFFAOYSA-N 446.555 3.906 0 1 IHAF COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175367 IXYHZNSKAQRQHC-BEFAXECRSA-N 433.533 3.917 0 1 IHAF CSc1ccc(-n2cc(CNCCN3CCN(C)CC3)c(-c3ccccc3C)n2)cc1 96938567 WXDRSMUDGOGTDJ-UHFFFAOYSA-N 435.641 3.907 0 1 IHAF COc1ccccc1N1CCN(CCN(C(=O)c2ccc([18F])cc2)c2ccccn2)CC1 101451292 YJZYDPRMWYWYCG-KPVNRNJOSA-N 433.518 3.698 0 1 IHAF COc1cc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc(OC)c1OC 103961999 LWKCZDVVVVKIQX-OAHLLOKOSA-N 427.457 3.764 0 1 IHAF CCCSc1nc(N2CCC[C@@H](Cc3nnn[nH]3)C2)ccc1C(=O)NC1CCCCC1 169322454 LTHIFJHWXVYMBK-INIZCTEOSA-N 443.621 3.618 0 1 IHAF COc1cc([C@@H]2OC[C@]3(C)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@@]23C)cc(OC)c1O 238761887 WMBGFAAYQOSHMX-WAPCQROESA-N 446.496 3.988 0 1 IHAF NC(=O)c1ccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2c1 587006843 CDJOHOCUFWAGBO-UHFFFAOYSA-N 439.269 3.860 0 1 IHAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(C(N)=O)cc3[nH]2)c1C 587166353 YCMSYDWLSUAVDI-UHFFFAOYSA-N 434.471 3.997 0 1 IHAF COc1c(O)cc2c(c1O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C(c1ccc(O)cc1)=CO2 587406550 CHNGDMRXWBXAIY-VWLOTQADSA-N 447.443 3.997 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587436628 SMKMFQQKYJWZJA-CCHLGUQTSA-N 445.512 3.533 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)CCC1(OC)OC 587475942 RHEQALJDJJUFDP-JOCHJYFZSA-N 435.517 3.679 0 1 IHAF Nc1nc(Cl)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N2CCCC2)n1 587551110 DDFOHGPTCHTMRC-HNAYVOBHSA-N 438.871 3.721 0 1 IHAF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581347 HCEZOIYMYIOEKB-BVAGGSTKSA-N 446.503 3.813 0 1 IHAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@](O)(c1nccn1C)C(F)(F)F 587621942 QEPUPCSQPZPFPG-OAHLLOKOSA-N 428.212 3.647 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)nc1OC 587771474 SWABPCGLPMONCD-APBUJDDRSA-N 425.298 3.807 0 1 IHAF C[C@H]1CCN2C[C@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]12C(=O)N4 653856245 MXLMYJLWDVPGLC-OZDUOTMCSA-N 447.579 3.715 0 1 IHAF Cc1ccncc1C(=O)Nc1cn2nc(-c3cn(C)nc3-c3ccc(F)cc3)ccc2n1 1772649204 ZRBQZCYHZOQSAH-UHFFFAOYSA-N 427.443 3.892 0 1 IHAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)NCCc3ccncc3)c(C)c12 1857577367 LJGZXKXXBONWQU-UHFFFAOYSA-N 437.500 3.680 0 1 IHAF Cc1ccc(S(=O)(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc1 1857655156 NEKZYYNWVIQWCX-UHFFFAOYSA-N 434.521 3.906 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356483561 OYVBJTTUCKSPOW-QYANSIMYSA-N 444.616 3.534 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@@H](OC(C)=O)[C@@]32O)C1 2356576409 ZMARCPJBXJBWTL-VXGRVMGXSA-N 432.557 3.743 0 1 IHAF Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@H]3CCCO3)n2n1 9882071 UAYSLQPIOFWSRR-QGZVFWFLSA-N 427.512 3.769 0 1 IHAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC/C(S)=N/1 13559806 DMXQRUBFCVRYDK-AWEZNQCLSA-N 441.571 3.543 0 1 IHAF COc1cc(Br)c(O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC 13820632 HUAOWHVSGILVDD-UHFFFAOYSA-N 449.345 3.566 0 1 IHAF O=C(NC[C@@H]1CCCO1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 20597760 DOXGGICRUNSZBM-IBGZPJMESA-N 437.565 3.839 0 1 IHAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(-c3cc4ccccc4s3)c(=O)n1C2 25427002 WELXYBHVEQTOFP-WBVHZDCISA-N 428.579 3.889 0 1 IHAF biogenic COc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4CCCC[C@@H]4C)C3)sc2c1 34858482 FAJWIBQKXRYRFW-ZWKOTPCHSA-N 430.618 3.902 0 1 IHAF COc1c(N2CC[C@@H]([C@@H](C)N(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 34946340 LXGUTKQICOKDDJ-VXGBXAGGSA-N 446.548 3.576 0 1 IHAF Cc1ccc(O)cc1NC(=O)N(C)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1 36187625 ZXFJSJXCQCYUGT-UHFFFAOYSA-N 434.500 3.739 0 1 IHAF CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1 45246069 QYNQDAFXODBCAX-UHFFFAOYSA-N 434.584 3.896 0 1 IHAF Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1 64513380 IAURCSKXNCKZCP-UHFFFAOYSA-N 448.533 3.927 0 1 IHAF COc1c(N2CC[C@@H](CNC(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71316117 WIZUQCKPHTULMX-LBPRGKRZSA-N 446.548 3.624 0 1 IHAF O=C(c1cc[nH]n1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185662 TVYWQYOOHZAWEM-HXUWFJFHSA-N 429.446 3.807 0 1 IHAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(-c3ccc(F)cc3)n(C)c(=O)c12 84709402 PYCJOKNTDGUDCY-UHFFFAOYSA-N 435.430 3.817 0 1 IHAF O=C1[C@@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 84713920 OVBRVYHGBQUXHR-MJGOQNOKSA-N 442.926 3.822 0 1 IHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C 95678977 WKBGSUAXJVLQSN-JXQFQVJHSA-N 449.595 3.765 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)c1 95873951 FXRYMTSBZMVEHX-UBFVSLLYSA-N 437.584 3.705 0 1 IHAF CC(=O)c1ccc([C@H]2C[C@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 102769426 JBHNBBAICUHQSU-MBDNFAEBSA-N 431.941 3.772 0 1 IHAF CCCCc1ccc(CCc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2)cc1 103301182 YLHCOVKPUCYDJB-HSZRJFAPSA-N 435.501 3.546 0 1 IHAF Cc1cccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1F 116674387 KLPNBBKYTOPXGY-UHFFFAOYSA-N 425.464 3.731 0 1 IHAF CS(=O)(=O)N(Cc1ccc(F)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148310477 KLGOCRPDVCLDNP-LJQANCHMSA-N 426.513 3.756 0 1 IHAF CCN1CCN(c2nc(Cl)cc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1 204931520 QRFDYLDRUPYJRE-UHFFFAOYSA-N 446.386 3.998 0 1 IHAF O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1ccc(Cl)cc1)c1nsnc21 219729960 GNGGTRBMUHLCMO-UHFFFAOYSA-N 440.889 3.953 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3[C@@H]([C@H]2C(=O)C[C@H]3C)[C@@]1(C)CO 238740524 UDEJNZCSLUXJAS-JTDKJVQVSA-N 432.557 3.622 0 1 IHAF CCCCN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 299872730 ZUFOZJFVKOPZEW-RPBOFIJWSA-N 446.595 3.937 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)(C)[C@H]2CC=C(C)CC2)O[C@@H]1C 473135676 RKOJSIKGEAYBDC-JCTMOKGCSA-N 426.550 3.523 0 1 IHAF O=S(=O)(/C=C/c1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1 586924400 PSEGBQXTIOWZCD-VOTSOKGWSA-N 445.669 3.661 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)cc1 586946666 OHGLJZHXNWJGRV-LLVKDONJSA-N 427.860 3.619 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(Cl)c[nH]c-3n2)C[C@@H](C)O1 586969380 WUZDQHRXKXXUBY-VXGBXAGGSA-N 441.948 3.807 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(-c4cc(OC)ccc4OC)nc4ncccn14)[C@@H](C2)C3=O 587435472 HNUQSRSIQJVARB-XDHUDOTRSA-N 443.459 3.911 0 1 IHAF CCOC(=O)c1c(C)[nH]c(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C(=O)OCC)c1C 587650620 AGNGVAWZFOHOEW-UHFFFAOYSA-N 432.498 3.537 0 1 IHAF COCOC[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc(OC)c(OC)c2)c1 621431054 ISWZFBMXGGHPDY-HXUWFJFHSA-N 425.481 3.925 0 1 IHAF CCc1ccc(OCC(=O)N[C@H]2CC[C@H](NC(=O)COc3ccc(Cl)cc3)CC2)cc1 621431437 HIOXJXOCOFYQCS-MXVIHJGJSA-N 444.959 3.904 0 1 IHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@H]3C2)nnc1C1CCOCC1 653740408 AJEQJTPMMJPNLR-RXVVDRJESA-N 445.608 3.541 0 1 IHAF CC(=O)c1ccc2c(c1)[C@H](c1sccc1C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625177 GZFXZMJVOWGOOR-DLBZAZTESA-N 445.493 3.985 0 1 IHAF Cc1c(O)ccc2c1[C@@](c1ccc(Cl)cc1)(c1cnc3ccccn13)N[C@H](C(=O)O)C2 963522615 FSRNVAUPEGTXFV-MHECFPHRSA-N 433.895 3.893 0 1 IHAF COc1ccc2c(c1OC)[C@H]([C@H]1CCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780363 YOQJGDHFFJJUOH-KNQAVFIVSA-N 434.492 3.673 0 1 IHAF C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(N(C)C)c4ccccc34)c3c(N)ncnc32)C1 1772600209 RAYWUYNIGKKYMD-MRXNPFEDSA-N 441.539 3.644 0 1 IHAF CN(C)C(=O)c1cccc(COc2ccc(CNC(=O)c3cc4cnccc4[nH]3)cc2)c1 1772637574 HVZNSUOYEMWTPR-UHFFFAOYSA-N 428.492 3.774 0 1 IHAF CN1CCN(Cc2cn(S(=O)(=O)c3c(Cl)cccc3Cl)c3ccccc23)CC1 1772644679 ZQJWTVCKKXZVPZ-UHFFFAOYSA-N 438.380 3.933 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857577695 ZSWAWPHPIFZGTL-IPJJNNNSSA-N 426.409 3.996 0 1 IHAF COc1ccc2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)c(=O)c2c1 2356763634 OULYZZYARDNUQB-MQQADFIWSA-N 433.552 3.572 0 1 IHAF Cc1cc(C)c(C(=O)N2CCC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c(O)n1 13545255 UUXSRAZXEJOSCW-KRWDZBQOSA-N 441.959 3.758 0 3 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)C1 4051854 ILHGBJPUZOUZGE-HBFSDRIKSA-N 441.553 3.966 0 1 IHAF Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)NCc2ccccc2)c2ccccc21 8609750 TUWJBSZOHYGVFK-UHFFFAOYSA-N 441.535 3.875 0 1 IHAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCO)C1CCCCC1 28822778 NABMXRNHLTVSKG-UHFFFAOYSA-N 426.542 3.747 0 1 IHAF Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1 28870356 URFCVOJOOHEIPM-UHFFFAOYSA-N 447.579 3.880 0 1 IHAF CC1(C)O[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)CCl)O1 40475165 NDBLUKGHBOYXNG-YIIOKNAHSA-N 434.960 3.573 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3C)cc1 95878664 UVWXPOHQQITWBC-GPUOULLFSA-N 447.579 3.556 0 1 IHAF CCO/C(O)=C1/C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCCCCC2)cc1 103342859 KVOGYPXHQGBDKE-LCPUNJGISA-N 431.558 3.664 0 1 IHAF Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc2n1 113421161 BWQLYWBOZSZJMM-UHFFFAOYSA-N 448.596 3.834 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 146324956 VCYRJXZNOOUBSE-FQEVSTJZSA-N 435.434 3.744 0 1 IHAF O=C(CC(F)(F)F)N1CCC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166013916 KRHPSKLOCYKBAQ-LJQANCHMSA-N 448.445 3.952 0 1 IHAF O=C(N[C@@H]1CC[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313598 VQHABBBGGDDZBE-XVGQJIODSA-N 439.364 3.823 0 1 IHAF Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 201216538 INGFJIBWWUNNQL-UHFFFAOYSA-N 431.462 3.828 0 1 IHAF COC[C@@]1(OC)CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225137485 VGXDZFUDFORHAN-HXUWFJFHSA-N 428.539 3.858 0 1 IHAF COC(=O)c1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1 299862025 MKKRGNXAARTQLV-QGZVFWFLSA-N 438.534 3.514 0 1 IHAF COc1ccc(CN2CCN(c3nnc(-c4cc(OC)ccc4OC)s3)CC2)cc1 299867243 PZUIGWKYWJNDAI-UHFFFAOYSA-N 426.542 3.553 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@H]2CCCC[C@@H]21 587027559 RZAUUHNPOINWPV-CCKFTAQKSA-N 445.566 3.946 0 1 IHAF CC(C)(C)OC(=O)NC1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CCC(O)CC1 587237527 SBXRODXLQKCAFS-UHFFFAOYSA-N 435.834 3.632 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1nc(Br)cnc1Br)O2 587372505 LZIQDTBOIOPWGD-HNNXBMFYSA-N 427.096 3.773 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596319 NJIXCDJMOQQHKN-NKNQFRNOSA-N 442.464 3.635 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753623 BHWJFOAOIDGTSC-QKVFXAPYSA-N 430.321 3.826 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587767557 RPXCJGVVDKEOPM-XCLFUZPHSA-N 433.321 3.684 0 1 IHAF COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 618005477 RTQQXZYIUMYRHD-FUPPJEDESA-N 426.488 3.614 0 1 IHAF O=C1N[C@@H]2CCCCC[C@@H]2C[C@H]1C(=O)NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1 618015026 MUZLTQKMJQZZMZ-NCXUSEDFSA-N 444.576 3.672 0 1 IHAF Cc1c(O)ccc2c1[C@@](c1ccc(C3OCCO3)cc1)(c1cccc(F)c1)N[C@H](C(=O)O)C2 963467751 HHECNQAHHGZGCU-HFZDXXHNSA-N 449.478 3.776 0 1 IHAF C[C@@H]1CCC[C@@H]([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1 963667962 QGQFCDXWYIYIAS-IELYSFOXSA-N 436.552 3.668 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@H]2CCOC2)c1O 1772578450 POGOIUASGHCZBK-DZGCQCFKSA-N 442.965 3.865 0 1 IHAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4ccncc4)cs3)cc2)no1 1772619790 CUSGRBGWFZAYEN-KRWDZBQOSA-N 446.540 3.899 0 1 IHAF CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4n[nH]cc34)cc2)n(C(=O)O)n1 1857667896 HPIAVVKKPDDMLG-UHFFFAOYSA-N 436.432 3.809 0 1 IHAF COc1cc2c3c(c1OCC1CC1)-c1cc(NS(C)(=O)=O)ccc1C[C@H]3N(C)CC2 1911577466 QOYZJHQPOMNUHQ-LJQANCHMSA-N 428.554 3.608 0 1 IHAF COC(=O)CCC(=O)[C@]12C(=O)N[C@H](CC(C)C)[C@@H]1[C@@H](C)C(C)=C[C@@H]2C=C(C)CCC(=O)O 2356326352 WXMBEWOWWVNEJV-UFBRVCSRSA-N 447.572 3.679 0 1 IHAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@H]3C(C)(C)[C@H]1OC(=O)C(C)=CC 2356706481 GWIHCVOQQVSWBT-XZASFRKPSA-N 432.557 3.621 0 1 IHAF C[C@@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1 4374430 PSLMFSOEBNFDQW-GFCCVEGCSA-N 430.580 3.851 0 3 IHAF aggregator COC(=O)[C@]1(S(=O)(=O)c2ccccc2)CC(=O)N(Cc2ccccc2)[C@@H]1c1ccccc1 206020772 RBURIDZEOCHRDT-NOZRDPDXSA-N 449.528 3.546 0 3 IHAF COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCN1CCN(c2ccccc2OC)CC1 13586511 ODESIYLAWVFSCP-QHCPKHFHSA-N 437.584 3.800 0 1 IHAF COc1cccc(NC(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)c1 20104015 HOFZDXAMUOFFJX-UHFFFAOYSA-N 440.507 3.612 0 1 IHAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)[C@@H](C2)N(CC2CC2)CC[C@]314 28088175 FMWAPMNLTHJZRN-NVSKSXHLSA-N 427.548 3.842 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc1C 28524845 LLLLETXKGBILIV-LEWJYISDSA-N 435.476 3.949 0 1 IHAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1 28711639 ALRMLGZWEBQTCK-UHFFFAOYSA-N 430.833 3.941 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@H]1[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 36177115 KZGFFOLRMVIQPW-URNZLVBDSA-N 430.552 3.954 0 1 IHAF COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1 40919109 BWVMAAWEEKUCNA-YQJFHSMKSA-N 426.473 3.509 0 1 IHAF COc1cc([C@H]2Oc3cc([C@@H]4CC(=O)c5ccccc5O4)ccc3O[C@@H]2CO)ccc1O 71319445 JSHOVYZEPZPJOC-FTBPSBKWSA-N 434.444 3.981 0 1 IHAF O=C(OCCc1ccccn1)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081660 KWBPYIBOIHHOLX-QGZVFWFLSA-N 436.537 3.920 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95730501 BFKPGMXAQGECHU-XUCRUEBISA-N 441.547 3.606 0 1 IHAF COc1ccccc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1 100300031 UTNNJKYCHLPCHX-GGPKGHCWSA-N 428.554 3.504 0 1 IHAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 103241313 UDHWNQLFPSBGMZ-CNXQJNQVSA-N 441.568 3.844 0 1 IHAF Cc1cc(C)cc(Cn2c(=O)cc(C)n([C@H]3C=C[C@@H](OC(=O)c4ccccc4)C3)c2=O)c1 103300348 QTCIKHFMJXQHOE-XZOQPEGZSA-N 430.504 3.710 0 1 IHAF O=C(COCC(=O)Nc1ccccc1-c1ccncc1)Nc1ccc(Cl)cc1C(=O)O 115037938 YZHWYVDPGJKEJJ-UHFFFAOYSA-N 439.855 3.694 0 1 IHAF Cc1cccc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 116815210 HGHIEIJMWUZYJZ-OAQYLSRUSA-N 440.975 3.946 0 1 IHAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cncc(N3CCCC3)c2)cc1 142278379 LCQIWXYMSHHYEZ-BJMVGYQFSA-N 434.521 3.562 0 1 IHAF COc1cc2nc(N3C[C@@H](C)C[C@H](C)C3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC 149517753 JKXZQZYHRDNQDE-HOTGVXAUSA-N 441.576 3.552 0 1 IHAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3C=O)n1)CCN2 200870173 GROHXNHLTHJYOC-UHFFFAOYSA-N 446.511 3.590 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)(F)F)c(F)c1 221908471 GYAMWEZQXHMOAV-IGJMFERPSA-N 448.348 3.533 0 1 IHAF C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(S(N)(=O)=O)cc4)n[nH]c2-3)CC1 253660182 ROHVXAAHOQLAPQ-RHDGDCLCSA-N 436.581 3.964 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@@H]13)[C@]2(C)O 255220029 IQDIERHFZVCNRZ-SILHANOUSA-N 429.645 3.886 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(Cl)c3[nH]2)C(C)C)cc1 586933199 NKBYIECJIVLLIK-SFHVURJKSA-N 434.949 3.528 0 1 IHAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1 586954038 YTTBSNNUVTYAQT-UHFFFAOYSA-N 445.364 3.916 0 1 IHAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cccc(I)c2[nH]1 587193833 HDBLAUPQYGKWPJ-CYBMUJFWSA-N 444.317 3.685 0 1 IHAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587402251 BACKDTWYKREGRR-VWLOTQADSA-N 431.444 3.759 0 1 IHAF O=C1C[C@H](c2c(N3CCSCC3)nc3ccccn3c2=O)Oc2c1ccc1c2CCCC1 587538821 RUMSYVSHQLVIFG-HXUWFJFHSA-N 447.560 3.833 0 1 IHAF COC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1 587569438 LEJAKKYUVMWIGQ-HYBUGGRVSA-N 434.375 3.838 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579864 AFVLTOXLHAQJSM-FDDCHVKYSA-N 425.437 3.650 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582430 PPKYBQGHOYXKBX-XUZZJYLKSA-N 436.464 3.860 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704235 IANMDSOLFWVRRS-XYZCENFISA-N 448.258 3.929 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587739387 AXNIIJPWJSHYAB-BBRMVZONSA-N 443.357 3.793 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845220 CZOWGGUFSLJNGB-MGNBDDOMSA-N 426.307 3.825 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S(C)(=O)=O 587847757 HGDIRYMWUYADCH-JEOXALJRSA-N 442.350 3.798 0 1 IHAF COc1ccc2c(c1OC)[C@](c1ccccc1CN1CCN(C)CC1)(C1CC1)N(C)[C@@H](C)C2 962643360 WKVAWEXGJLDPFP-WTYVLRPYSA-N 449.639 3.981 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=C(C(=O)O)OC=C1OCc1ccc(F)cc1 963607817 KLRXNSPBFFOCLJ-LFPIHBKWSA-N 441.455 3.629 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(c1cnoc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777805 PLKGGZAKRYKGAI-RUZDIDTESA-N 445.475 3.704 0 1 IHAF COc1cc(-c2cncc(N[C@H](C)c3cccc(NC(=O)[C@H]4CCCN4)c3)n2)ccc1O 1772596281 QRVIKHJJJQBRES-DNVCBOLYSA-N 433.512 3.721 0 1 IHAF CCc1cc(Br)ccc1S(=O)(=O)N1CCC(N2CCC(C)CC2)CC1 1857549072 IVFQQAMOHSJPEE-UHFFFAOYSA-N 429.424 3.897 0 1 IHAF O=C(c1cccnc1)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857603603 UVCQTKMGHVMNKV-UHFFFAOYSA-N 437.503 3.896 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)c(Cl)c2)CC1 1911583917 MCIPSWZBADXGOQ-UHFFFAOYSA-N 449.946 3.959 0 1 IHAF COc1cccc2nc(C[C@@H]3CN(C(=O)NC4CCCCC4)CC[C@H]3CC(=O)O)[nH]c12 2356305929 UCTFHRWGXNWFKR-JKSUJKDBSA-N 428.533 3.569 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](O)C[C@@]2(C)C(C)=CCC[C@@H]12 2356734945 LLGRHTFEBLFXIE-SWMBJIEMSA-N 436.589 3.950 0 1 IHAF O=C(N[C@H]1CCCc2ccccc21)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 9407331 SNNRVKQVFMQODW-ZNIKRAEXSA-N 449.595 3.685 0 1 IHAF c1cc(CSc2ccc3ccccc3n2)cc(-c2nnn(CCCCc3nnn[nH]3)n2)c1 13452753 BXEWUXUWTWKVRY-UHFFFAOYSA-N 443.540 3.717 0 1 IHAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 13528009 HGHBFGPEVDBSSW-CJFMBICVSA-N 447.535 3.670 0 1 IHAF biogenic CC(C)(C)NC(=O)c1coc([C@@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 13827169 KRNNSVFLMXRFAE-ROPHOZQPSA-N 426.513 3.724 0 1 IHAF C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)Nc1ccccc1 28824495 GQGFFOCBPUYUGS-KRWDZBQOSA-N 430.512 3.659 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@H]1C[C@H]1c1ccccc1 40430282 ZNFHTAUUBDJHTE-PMACEKPBSA-N 438.959 3.540 0 1 IHAF CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)COC4)n3nc(-c4ccco4)nc23)n1 66258391 HSMGMFJSVWNDRI-UHFFFAOYSA-N 444.455 3.818 0 1 IHAF COc1ccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)cc1 96274017 WEDUOLPYCMDXQH-RTWAWAEBSA-N 439.581 3.922 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100101569 YKLUVEBFSUZUSM-TVKWBRQRSA-N 446.572 3.994 0 1 IHAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)s1 101161382 QJAVXFUSSGAEFL-NSHDSACASA-N 433.917 3.712 0 1 IHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(O)c(F)c2)c1 114343636 HMLDXQBTXVPSOC-CYBMUJFWSA-N 445.454 3.999 0 1 IHAF CN1[C@H]2CC[C@@H]1CN(C(=O)c1cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]1)C2 144216899 PMBVIWCKPYOEEB-KDURUIRLSA-N 439.523 3.682 0 1 IHAF O=C1CCCN1CCOc1cc(-c2cn[nH]c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144865106 KYWJOLFAPAXGMA-QFIPXVFZSA-N 443.425 3.857 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4cc(C)on4)[C@@H]3c3cccs3)oc12 169690247 GYMZMDRBPDXOMY-ZWKOTPCHSA-N 436.445 3.955 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 255192372 AEDBOXCTQDATMF-IRUUMHQHSA-N 446.628 3.944 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@@H](F)C3)cc12 299866445 PAIABGAVVGLGOL-FATZIPQQSA-N 435.434 3.525 0 1 IHAF Cc1ccsc1C(=CCCN1CCN(CCO)C[C@@H](C(=O)O)C1)c1sccc1C 299870272 VZWZWKXEDAVKSO-SFHVURJKSA-N 434.627 3.559 0 1 IHAF Cc1ccc2c(c1)=C1C(=O)N=C(SCc3ccccc3)NN1[C@@H](c1ccc(Cl)cc1)N=2 377805998 YRPSPYXUDFERHU-QFIPXVFZSA-N 446.963 3.725 0 1 IHAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577424 NKYOZNOYRHXYOJ-OFVILXPXSA-N 429.428 3.914 0 1 IHAF COc1ccc(CN2CC[C@@]3(CC2=O)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587583485 SKTVMDXEJQDNBQ-BVAGGSTKSA-N 445.471 3.924 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]cc3Cl)c(=O)c3ccccc23)c(O)c1 587664818 DQPIEDBPUNHXHZ-UHFFFAOYSA-N 437.887 3.680 0 1 IHAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccccc4)n3)cc2)ccn1 1772645322 QIIDFGNNSMBDQQ-UHFFFAOYSA-N 425.448 3.943 0 1 IHAF NCCNc1cc2c(cc1F)c(=O)c(C(=O)O)cn2Cc1ccc(-c2ccccc2)cc1 1857572799 IEWWOOFEECNLNI-UHFFFAOYSA-N 431.467 3.925 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CC[C@@H](N)C3)cc21 1857599745 CTBCUQKKHFPCLB-JOCHJYFZSA-N 440.547 3.514 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@H](c1cccs1)N(C)C2=O 2459427 LJWCFGKEXKGDIH-PMACEKPBSA-N 426.494 3.585 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCCN1CCCC1 4152218 YJSFHIPKLAWQFP-RBBKRZOGSA-N 427.570 3.841 0 1 IHAF COc1cccc(NC(=O)N2CCN[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 22924697 MYEGDSXUBNEVSB-QHCPKHFHSA-N 440.563 3.595 0 1 IHAF COc1ccc(N2CC(=O)N(c3cccc(F)c3)C2=O)cc1OCCN1CCCCC1 28528309 LJQKHXHTFSUMRK-UHFFFAOYSA-N 427.476 3.672 0 1 IHAF Oc1ccc(C(c2ccc(O)c(Br)c2)n2cncn2)cc1Br 40933414 ZRCUDRUAGLSNHH-UHFFFAOYSA-N 425.080 3.852 0 1 IHAF Cc1c2c(n3c1CCN(C)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 72175713 UYHYKUQARKBKHF-WBVHZDCISA-N 436.600 3.964 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OC[C@H]3CCCN3C)co2)cc1 82072254 VLYLTLTUSVRHHL-LJQANCHMSA-N 443.544 3.668 0 1 IHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCCCC1)C3 82196210 AMIZOZKPEHMXBJ-UHFFFAOYSA-N 438.494 3.950 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccncc1 95893777 KHQCGPFIMREZJF-ZLNRFVROSA-N 436.462 3.741 0 1 IHAF CCCCN[C@@H](c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909676 POAZCQCPMNOYDI-LEWJYISDSA-N 433.560 3.761 0 1 IHAF COCCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2Cl)CC3)cn1 141186177 BJLAUAZIHXJQMS-UHFFFAOYSA-N 449.946 3.806 0 1 IHAF CC1=Nc2ccnn2[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1 169722977 RZYLJOHAJJPDHK-JQHSSLGASA-N 444.326 3.983 0 1 IHAF CCCCS(=O)(=O)N[C@@H](c1nc2ccc(I)cc2[nH]1)C(C)C 586933066 MCTXVEUARUXBOU-CQSZACIVSA-N 435.331 3.584 0 1 IHAF CCOC(=O)C1(C(=O)OCC)CCc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O 586989778 QRMQHDBSLVANPS-UHFFFAOYSA-N 445.471 3.753 0 1 IHAF COc1cc2c3c(c1)O[C@@H](CCOc1cccc(I)c1)[C@@H](C2)C3=O 587428968 RNMDJFTWFDANJP-CVEARBPZSA-N 436.245 3.885 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC[C@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)CC2=O 587487800 OACAIIUDWALXRM-WAIKUNEKSA-N 433.501 3.621 0 1 IHAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514478 ABTXKTNXTIMBEB-KOSHJBKYSA-N 429.513 3.699 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(Br)ccc12 587545469 MNNJHUHPZPSZJB-UWJYYQICSA-N 438.233 3.964 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3snnc3C)c(=O)c3ccccc23)cc1OCC 587669972 HJUBINKYCDAEQS-UHFFFAOYSA-N 436.493 3.709 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587739278 AGTYHKJPCWJINX-XAILHKCVSA-N 445.329 3.706 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587773059 IXNAMZFPDRMSDO-YMRXKLBXSA-N 429.330 3.799 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587794746 GNNSEJWRQPCLLL-YEJXKQKISA-N 438.337 3.508 0 1 IHAF CCN1c2ccccc2[C@]2(CS1(=O)=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587845343 QISRRFRHNJARDB-BUXKBTBVSA-N 439.350 3.536 0 1 IHAF O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587876657 VETNLOSZEIPABY-UHFFFAOYSA-N 427.457 3.536 0 1 IHAF CN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(OCc5ccco5)c4o3)cc2)CC1 1857570958 HWOAZIGVZXGCAO-UHFFFAOYSA-N 448.475 3.795 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2nc3ncn(-c4c(C)cccc4Cl)c(=O)c3s2)cc1 1857598184 RARQKJLTVVXUKY-UHFFFAOYSA-N 446.941 3.913 0 1 IHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(F)cc(N3CCOCC3)cc21 1857744516 BHBGNCCTBODPMK-UHFFFAOYSA-N 437.515 3.707 0 1 IHAF COc1ccc(NC(=O)[C@H]2Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1OC 61897916 XHNFQPACUQALQS-JOCHJYFZSA-N 433.464 3.666 0 3 IHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)NCCc1ccccc1F 95605642 UOKZHXOELFYVFC-QHCPKHFHSA-N 445.494 3.769 0 3 IHAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4612101 LCRANMBOMIXCGK-YSZBQJHXSA-N 430.589 3.631 0 1 IHAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1 13529199 KNWQIFLHCZAXAN-QHCPKHFHSA-N 431.532 3.641 0 1 IHAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(O)c2C1 13737093 SWQROGXQGSMWNA-LJQANCHMSA-N 428.573 3.897 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N(C)Cc2ccccc2)C[C@H]1C 20114104 QCMLZLRTNMAAMB-CYBMUJFWSA-N 437.359 3.567 0 1 IHAF Cc1ccc(S(=O)(=O)c2ccc(C)c(S(=O)(=O)NCCc3ccccc3)c2)cc1 40866845 MVGGMRWNKJJABK-UHFFFAOYSA-N 429.563 3.657 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C4CC4)CC3)cccc2n1 40894455 KXHGSYJSIPFIRS-UHFFFAOYSA-N 442.563 3.796 0 1 IHAF CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2F)CC1 43196754 FFGRNMSRPPNLMS-UHFFFAOYSA-N 439.915 3.557 0 1 IHAF C[C@@H](C(=O)NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 65061748 WAWIQYYFFRXLMJ-CQSZACIVSA-N 426.991 3.755 0 1 IHAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(C)cc32)N1C(=O)Cc1ccc(Cl)cc1 96909008 RYFHJTWYBUXCBK-AVRDEDQJSA-N 444.940 3.503 0 1 IHAF COCCOc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115646863 APTPMDSGQCXOMV-AREMUKBSSA-N 446.478 3.664 0 1 IHAF O=C(O)CCCCCC1=CC[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)COc2ccccc2)OC1 166917194 MNMBYWCWGTYZOH-KKFXVKMKSA-N 430.541 3.730 0 1 IHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@H]1c1cccc[n+]1[O-] 169695061 USYMWIOXJSMHKD-PMACEKPBSA-N 434.517 3.937 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@@H]2c2ccccc2OCCCO)cc1 169696318 XPCGFASPIILZMD-SFTDATJTSA-N 441.549 3.668 0 1 IHAF CO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706694 SKTPSJMHJNSYMN-MRXNPFEDSA-N 430.516 3.853 0 1 IHAF Cc1cc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)ccc1CN1CCOCC1 219683314 ANIYDVYTJUHGSI-UHFFFAOYSA-N 427.512 3.719 0 1 IHAF C[C@@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccn[nH]2)C1 224373050 JVOJDDPNCSLEDA-HXUWFJFHSA-N 447.417 3.584 0 1 IHAF CC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@H]3C[C@H](OC(C)=O)C(=O)[C@@]3(C)CC[C@H]12 255228259 LSACNAKEVGIUQQ-NIEWPCQPSA-N 446.540 3.535 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCNC4=O)CC3)cc12 261071606 AEXKLWCKKJQGLQ-WKILWMFISA-N 429.590 3.978 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587142265 QKWVNPZVICXPTM-UHFFFAOYSA-N 438.200 3.798 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CNC(=O)OCc1ccccc1)(CC(=O)OC)CC2=O 587472228 ZOBVUTIIXFFIID-XMMPIXPASA-N 441.480 3.538 0 1 IHAF COc1ccccc1CNC(=O)C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572457 PNMFGEMQNFSKFP-DHLKQENFSA-N 433.460 3.828 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789070 BPSMDGMAFGXHHW-YBTHPKLGSA-N 430.277 3.836 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587801933 IMFSHFZSYPPHML-SBKAZYGRSA-N 447.308 3.948 0 1 IHAF COc1cc2c(cc1OC)[C@H](c1ccc(N)cc1OC)N(C(=O)c1ccccc1N)CC2 963144866 VNTUFHZYEGLUJG-DEOSSOPVSA-N 433.508 3.665 0 1 IHAF Cc1ccccc1C1CCN(C(=O)Oc2cccc(N3CCS(=O)(=O)CC3)c2)CC1 1857540208 UDBXEGNXCZRQMO-UHFFFAOYSA-N 428.554 3.608 0 1 IHAF COc1cc2c(c(OC)c1OCC=C(C)CCC=C(C)CC[C@@H](O)C(C)(C)O)CNC2=O 2356415340 HUPCLVPOGQIJQN-OAQYLSRUSA-N 447.572 3.911 0 1 IHAF CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 2356855442 RDMJOBCRLZXAAQ-HJOGWXRNSA-N 429.568 3.847 0 1 IHAF O=C(Nc1ccccc1)C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1 13634879 GINKLZAFBDMIBU-GAJHUEQPSA-N 435.476 3.935 0 3 IHAF COc1ccc(CCCNC(=O)[C@H]2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61902663 JDRKNLDSSDWHTF-HSZRJFAPSA-N 432.476 3.538 0 3 IHAF CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254129971 ZGSRADNVNCTCOP-WNJGPWTNSA-N 446.584 3.943 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151869 OYOGJPKMMFEYKD-VXWZWFMZSA-N 439.556 3.642 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@H](O)CC 4152392 OTDFFURVFZBUJL-RFVSGWPVSA-N 434.895 3.857 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215451 PLYNTVHPJLJFPG-AJSBUHFISA-N 429.561 3.836 0 1 IHAF C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@H](O)C=C(C)C)[C@@]12C(=O)Oc1cc(OC)ccc1C2=O 13358261 NOGAHNFBOPPWOG-LADSWXKXSA-N 426.509 3.918 0 1 IHAF biogenic NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)CC1 13555153 HTFPPBKBNFBYAI-JBSJSSKOSA-N 445.607 3.617 0 1 IHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC1CCC1 28526688 PPOFTYLSRJJIIU-UHFFFAOYSA-N 442.947 3.823 0 1 IHAF CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 45484616 SOIIKURIVIWMKK-DQEYMECFSA-N 448.611 3.530 0 1 IHAF biogenic Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccn3)c(C)c12 72177400 NJXNBUDANDQGAU-UHFFFAOYSA-N 426.480 3.608 0 1 IHAF COc1cc(-c2nc(CN3CCN(c4ccc(F)cc4)CC3)co2)cc(OC)c1OC 72183796 IBYAIYLIXNPJHB-UHFFFAOYSA-N 427.476 3.829 0 1 IHAF CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cccc3cccnc23)C1 95575545 NWTFCLNCCNYNPB-FQEVSTJZSA-N 439.581 3.790 0 1 IHAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O 95872239 CENUFSLZJTXDBJ-XPWALMASSA-N 432.520 3.659 0 1 IHAF in-vitro CCN(CC)C[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1cc2ccccc2nc1OC 96939078 CVBHIRIOQQPBCH-HSZRJFAPSA-N 437.584 3.957 0 1 IHAF O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccncc3)CC2)c(F)c1 103245387 KXPWPWRUYOWWGK-RMKNXTFCSA-N 430.483 3.835 0 1 IHAF NC(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2c1[nH]c1cc(N3CCNCC3)ccc12 113203990 ZQGZGRFCTWRUDF-UHFFFAOYSA-N 439.441 3.910 0 1 IHAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@@H]1c1c(F)cccc1Cl 169726942 SDDLRWPVGZJTTG-QFBILLFUSA-N 433.867 3.540 0 1 IHAF CCc1cnc2c(N3CCOCC3)cc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nn12 208260114 NRYWVDZWUFMYPI-UHFFFAOYSA-N 443.511 3.834 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@](C)(CO)O2 255286263 YYCIOSLBPFDAGH-RZJVWGRCSA-N 448.644 3.880 0 1 IHAF COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccccc23)n1 473111326 AITZXYAQFRJFNC-UHFFFAOYSA-N 439.269 3.802 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4nccc(C(=O)OC)c4[nH]3)cc2cc1Br 586999929 KVYHETPPOSGMQU-UHFFFAOYSA-N 444.241 3.679 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1 587092275 UZORAHLLWUYOFG-UHFFFAOYSA-N 428.436 3.644 0 1 IHAF CC[C@H](c1nc2cc(Br)ncc2[nH]1)n1cc(I)c(C)n1 587186470 XSAZVALNKUZCQH-LLVKDONJSA-N 446.090 3.829 0 1 IHAF CCOC(=O)C[C@@]1(c2c(F)c(F)c(F)c(F)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424839 WBGHVQQMLIPFKI-LADRHHBVSA-N 442.336 3.987 0 1 IHAF CS(=O)(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608468 QVPSJQIBJFSGRQ-XUZZJYLKSA-N 449.484 3.775 0 1 IHAF COC(=O)[C@H](C(F)(F)F)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959904 RDHWAGWHLSXXPW-GOEBONIOSA-N 425.369 3.924 0 1 IHAF CN1C(=O)S/C(=C\c2cc(Oc3cccc(O)c3N)c(O)cc2Br)C1=O 1857534459 XEZMLXVVNPSECW-NSIKDUERSA-N 437.271 3.901 0 1 IHAF C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CC[C@@H]3C(=C[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@]1(C)O)[C@H]2C 2356332988 LJSWNKCFSXCFOR-HHIQUOOHSA-N 427.629 3.973 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccccn3)CO[C@@H]12 2356856134 RXPRIKNOCUYZJN-KEZOAJOQSA-N 447.491 3.747 0 1 IHAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5cc6ccccc6cc54)[C@H]3N2C)cc1 253986488 JKBOMXWEKIOBAQ-YNJKOYDBSA-N 440.547 3.932 0 3 IHAF Cc1c(C(=O)NCc2ccc(F)cc2)oc2ccc(S(=O)(=O)N3CCCCC3)cc12 3048051 DMFFDUSGJRVLIY-UHFFFAOYSA-N 430.501 3.985 0 1 IHAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049155 MARCRRCMUCTEHE-NOZRDPDXSA-N 430.504 3.571 0 1 IHAF CC1(C)CCc2cc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)c3c(c2O1)OC(C)(C)[C@@H](O)C3 13303784 ZAGCAZVMJBNNSU-QUCCMNQESA-N 440.492 3.982 0 1 IHAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(C[C@H](OC)c2scnc2C)CC1 27982621 RNDMKTLJKVINOC-IBGZPJMESA-N 445.585 3.590 0 1 IHAF Cc1cccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1 28703535 CECGELAIBOUHKM-NRFANRHFSA-N 440.507 3.866 0 1 IHAF COc1cccc2c1CC[C@@H]1CN(CCn3c(O)nc4c(oc5ccccc54)c3=O)C[C@H]21 34800969 BGHNZJFYSHXJFO-BEFAXECRSA-N 431.492 3.519 0 1 IHAF CC(C)c1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(C2=NCCS2)n1C 38157785 NHOZBFFAIPLODW-UHFFFAOYSA-N 427.452 3.924 0 1 IHAF NS(=O)(=O)c1ccc(N2C(=O)S/C(=C\c3ccc(Cc4ccccc4)o3)C2=O)cc1 45301898 FPIDNLNRWPPRSV-UYRXBGFRSA-N 440.502 3.759 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(-c5cnc(C(F)(F)F)nc5)cc4=O)cc31)CNCCC2 115012440 KHWOSTDCUPESOZ-UHFFFAOYSA-N 439.441 3.841 0 1 IHAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@@](=N)(=O)C3CC3)cc2)ncc1Br 142714367 FTQAAMOHZPWVFX-HGXOIEIDSA-N 441.351 3.699 0 1 IHAF in-vitro O=S(=O)(c1ccc(-n2cc(COc3ccccc3)nn2)cc1)N1CCc2ccccc2C1 169340252 UBHYTROUZNDHQP-UHFFFAOYSA-N 446.532 3.593 0 1 IHAF CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711154 ZPVXYYUZSYUVBO-PUZFROQSSA-N 433.618 3.957 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(N2CCC[C@H](CO)C2)nc2ccc(OC)cc12 299856261 CPVSNOJFQPJTPG-OAHRDJQKSA-N 439.600 3.606 0 1 IHAF Cc1cc(Br)cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12 587134612 RCXXHXJGUBGNJH-UHFFFAOYSA-N 434.237 3.530 0 1 IHAF CC(=O)N1CCN(c2ccc([C@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2Cl)CC1 587375784 OYGUFKVIFHYFMT-QHCPKHFHSA-N 427.932 3.780 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(F)cc12 587567267 CPNIOXSBOZIHDQ-SIKLNZKXSA-N 426.421 3.566 0 1 IHAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(F)c1)c1ccccn1 653914362 HLEMQDXNLAJASE-QFIPXVFZSA-N 428.471 3.840 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616441 RWORFERCZJEJDO-UZLBHIALSA-N 438.362 3.865 0 1 IHAF O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(I)cc1)C(F)(F)F 963129476 FJCQCYPVQQDHDC-MRXNPFEDSA-N 447.194 3.941 0 1 IHAF c1cc2c(ncn3nnc([C@H]4CC[C@H](CNc5ccc(N6CCOCC6)cc5)CC4)c23)[nH]1 1772618906 MNJRACXEGYGQGZ-IYARVYRRSA-N 431.544 3.828 0 1 IHAF COC(=O)CCC(=O)N1CCC(N(Cc2ccccc2)C(=O)c2cc3ccccc3[nH]2)CC1 1772655231 NYPWISLZIRFZIE-UHFFFAOYSA-N 447.535 3.755 0 1 IHAF O=C(Cc1ccccc1)N1N=C(c2ccccc2Br)C[C@@]1(O)C(F)(F)F 1857752137 BRFMJIFSMIUTBE-QGZVFWFLSA-N 427.220 3.879 0 1 IHAF Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3F)c3nnnn3c2c1 1367317 GVVJWNKRTCKQQW-SFHVURJKSA-N 434.475 3.938 0 3 IHAF CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 61926972 ALOJKXYFDDWLQT-GOSISDBHSA-N 432.480 3.905 0 3 IHAF CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccncc2)cc1-c1ccccc1)C(=O)O 13781613 IVDLTLWVYPLELJ-NRFANRHFSA-N 449.532 3.937 0 1 IHAF COc1cc(C(=O)O[C@@H]2CC(C)=CC(=O)[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc2c1OCO2 15052269 BQSUMYVUBGLGRJ-QOFIPBISSA-N 430.497 3.672 0 1 IHAF biogenic N=C(N)c1cccc(O[C@@H](C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1 26391620 AXILADQNESPWAT-HSZRJFAPSA-N 448.498 3.705 0 1 IHAF Cc1[nH]c2ccc(C(=O)C(=O)N(C)C)cc2c1C(=O)N1CCC(Cc2ccc(F)cc2)CC1 33999246 HMGPWWPSOISDKM-UHFFFAOYSA-N 449.526 3.981 0 1 IHAF COc1nc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)ccc1-n1cnc(C)c1 68268100 YTXYIZPYCQIXPM-HNNXBMFYSA-N 446.429 3.897 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1 71332016 AJOOJNSIVXELDW-UHFFFAOYSA-N 431.432 3.866 0 1 IHAF Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177314 WPQHBQYECSLBSP-NEWSRXKRSA-N 438.915 3.685 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)co2)cc1 82068962 ZAOFZGNUPIAXCS-NRFANRHFSA-N 429.476 3.901 0 1 IHAF C[C@@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211139 OPYUTQXLLBVJHP-MRXNPFEDSA-N 428.492 3.516 0 1 IHAF Cc1noc2c(Cc3ccccc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12 84617189 PMQCAEHTHMQRHQ-UHFFFAOYSA-N 430.493 3.927 0 1 IHAF Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)c1cccc(F)c1 95575133 KQSUVLGOQZJXDF-XMMPIXPASA-N 449.530 3.949 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95679410 LMGPFIORXPPIGY-IEGUWTFLSA-N 445.604 3.641 0 1 IHAF COc1cccc(CN2CC3(CCN(C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 95865439 WKAUJDJZUQOQNH-DEOSSOPVSA-N 449.595 3.708 0 1 IHAF COc1ccccc1N1CCN(CCCCN2Cc3nc4ccccc4cc3C2=O)CC1 96922217 CGWLHJKIOKQCSW-UHFFFAOYSA-N 430.552 3.802 0 1 IHAF COc1ccc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1 96931957 RMCVSTLISHFPKZ-DEOSSOPVSA-N 442.519 3.870 0 1 IHAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccco3)nc(Br)c3cccnc23)CC1 103071047 PHCAOEZTFVJPSK-BETUJISGSA-N 444.333 3.597 0 1 IHAF CCOC(=O)[C@@H](NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O)[C@H](C)CC 103185720 DCXQZFZKQSBHPE-PXAZEXFGSA-N 426.435 3.748 0 1 IHAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C(N)=O)c4)c3c2)CC1 169329641 WJJZMIDFAFLAJO-UHFFFAOYSA-N 443.473 3.716 0 1 IHAF Cn1cc(-c2cc(C(N)=O)nc3c(F)c(CN4CCC[C@H](C(F)(F)F)C4)ccc23)cn1 221613953 MBFDCVWGWFODLU-AWEZNQCLSA-N 435.425 3.648 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H](O)C[C@](O)(C(C)C)[C@@H]12 238741667 AINRTNFDFBTYDD-OMANXQSVSA-N 434.573 3.867 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 299880249 LZMCYMCRHUHAHO-SJLPKXTDSA-N 433.961 3.706 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 587491041 TYHCYDGUQVYBTD-AREMUKBSSA-N 446.455 3.702 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587703835 HHJGOIFJFDHTFM-ABKXIKBNSA-N 434.231 3.621 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587763451 ZHHHLZJGBNGIDV-BVRBVLIYSA-N 441.341 3.990 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587767811 JURAXSMRLFIHAT-LGZJRCCHSA-N 446.320 3.700 0 1 IHAF OC(O)[C@@]1(c2cccc(Br)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962701268 JVGSGAQNDWLYLK-FOIQADDNSA-N 438.362 3.506 0 1 IHAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962729874 KIPFBUOGVGRICQ-YOEHRIQHSA-N 433.352 3.579 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCCc3nn(-c4ccccc4)cc32)N1 962968630 PNAISRKISHDODM-AVRDEDQJSA-N 429.854 3.983 0 1 IHAF COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1[C@@H](O)[C@H](OCc1ccccc1)C(=O)C3 1772653667 LVWDHTDCRUGTTN-XBECTBFPSA-N 447.575 3.509 0 1 IHAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2c1CSC2 1857568249 ITYPYWZGRCVKQW-CERTXYRMSA-N 439.516 3.629 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@@H]3[C@@H]4CCCN5CCC[C@H]2[C@@]45C[C@@H](C)[C@H]3O)ccc1O 2356437354 PEMHEVYOMFCFQG-UWZLKHJXSA-N 441.568 3.607 0 1 IHAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C1CCCCC1)c1ccccc1 198920508 VWCKHNUMYOBLJS-ZEQRLZLVSA-N 447.579 3.673 0 3 IHAF CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 14686509 MHEGZEYLSYNETJ-UHFFFAOYSA-N 434.905 3.673 0 1 IHAF CCN1CCC[C@@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn34)c3cccnc32)C1 64479732 OPVZXICYAZHAPT-CYBMUJFWSA-N 449.989 3.889 0 1 IHAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C 95690743 JELNQRUVVFGWSZ-IXFSTUDKSA-N 445.604 3.641 0 1 IHAF O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccc(Cl)cc1 95796524 HSSRQQLXJHDWBD-XZOQPEGZSA-N 433.939 3.590 0 1 IHAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95878635 GPKOVPMMPCOHRN-LJGDZFJRSA-N 431.511 3.831 0 1 IHAF O=C(N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313614 BYCMIPZRERSMSB-WPGHFRTFSA-N 445.393 3.884 0 1 IHAF C[C@]1(F)COC(N)=N[C@]1(C)c1cc(NC(=O)c2nn(C(F)F)cc2Cl)ccc1F 169702975 WTHOIYZCRWOJGP-DLBZAZTESA-N 433.793 3.611 0 1 IHAF Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)(F)C4)c23)c1-c1ccc(C(F)(F)F)cc1 169706108 XRDSERGKQSDYOF-UHFFFAOYSA-N 449.387 3.905 0 1 IHAF C[C@H]1CCC[C@@H](C)[C@@H]1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1C1CC1 261183104 WMUIONFLCJHJOC-QWHZDKJVSA-N 438.565 3.835 0 1 IHAF CCCCS(=O)(=O)N[C@H](c1nc2cc(C(=O)OC)cc(Br)c2[nH]1)C(C)C 586933298 PCCURNAKTKQABX-AWEZNQCLSA-N 446.367 3.529 0 1 IHAF COc1cccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc12 586944541 LYBXVAFAAIRKHE-UHFFFAOYSA-N 435.505 3.920 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(S)nc(S)nc4[nH]3)CC2)cc1 586955285 PDZLFJWOSLQQOB-UHFFFAOYSA-N 449.627 3.622 0 1 IHAF CCOC(=O)CCCC(=O)NCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O 586989009 WEIANEITFBHVQT-UHFFFAOYSA-N 432.476 3.544 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240506 UZCINRDPKOPPOZ-WPINSWFRSA-N 427.505 3.700 0 1 IHAF CC(=O)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC(C)=O 587600162 MLDONBVATGAPLM-ZJSXRUAMSA-N 434.400 3.946 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962646883 VKIJIFVLNYPEEB-JYFHCDHNSA-N 447.604 3.773 0 1 IHAF COc1ccccc1C(=O)C[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962712893 NGLJBAYSHRMYOE-OXJNMPFZSA-N 425.378 3.940 0 1 IHAF Cc1cc(Cl)ccc1OC1CN([C@H](C)c2nc(O)c3cnn(C4CCOCC4)c3n2)C1 1772590168 XHANYTUNZXZRQR-CQSZACIVSA-N 443.935 3.669 0 1 IHAF COc1ccc(OC)c(CCn2cnc3ccc(-c4ccc(N)cc4OC)cc3c2=O)c1 1857573077 QBDAAIVUYJFOMZ-UHFFFAOYSA-N 431.492 3.914 0 1 IHAF Cc1cccc(Cl)c1-n1nnnc1[C@@]1(C)CSCC(=O)N1Cc1ccc(F)cc1 203465341 JQQLRCYUQZVUEV-HXUWFJFHSA-N 431.924 3.754 0 3 IHAF O=C(O)COc1cccc(CCn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c1 586814 GPURFBUGAZAPOV-UHFFFAOYSA-N 427.460 3.678 0 1 IHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccsc3)nc1[C@H]2CC(=O)NC1CC1 2356311795 QGHTULVZBNTFNI-AVCOKDEXSA-N 446.638 3.956 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCOC)c1 4153372 JKULQOCPJKRUDP-GMAHTHKFSA-N 426.513 3.729 0 1 IHAF O=C1NCCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 22441338 PZHUDBDNTWZLRQ-LADGPHEKSA-N 440.538 3.574 0 1 IHAF COc1ccccc1NC1C[C@@H]2CC[C@H](C1)N2c1nc(-c2ccncc2F)cc(=O)n1C 114417007 CTJXOCNHDMTTAQ-ALOPSCKCSA-N 435.503 3.602 0 1 IHAF O=C(O)[C@@H]1C[C@H](Cc2ccccc2)CN1C(=O)C[P@](=O)(O)CCCCc1ccccc1 28108435 UFJXCMJPIHCCOV-VXKWHMMOSA-N 443.480 3.824 0 1 IHAF Cc1noc(C)c1CN1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 2356613558 PVTTVQGPIPDMHZ-CUYJMHBOSA-N 437.515 3.927 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=CO[C@H](OC(C)=O)[C@@H]3CC[C@H]4C(C)(C)[C@H]1C[C@]243 2356671708 ILHBQKPGVIRPLA-VBVRMXIOSA-N 432.513 3.672 0 1 IHAF O=C(NCC1CCN(C(=O)c2ccccc2C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2 36330664 YRUOBBDFEGEUAP-UHFFFAOYSA-N 439.556 3.505 0 1 IHAF O=C(NC1CCC(F)(F)CC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1 72180855 PEMTWAKHOMWYRY-UHFFFAOYSA-N 442.470 3.694 0 1 IHAF O=C(O)Cc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40718636 UHOUISJDNQJLBA-BPLPYTOXSA-N 435.263 3.911 0 1 IHAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@]56C=CC(=O)O[C@@H]5O6)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 42889091 FPSOKWLLCMWZPL-YOAQZPNYSA-N 442.552 3.916 0 1 IHAF NC(=O)c1cccc(Cn2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CC3)n2)c1 40412971 QTYPWOVQOOTRAG-UHFFFAOYSA-N 428.471 3.868 0 1 IHAF C[C@]1(c2ccccc2)CC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 96922000 FNTZLBGUMOQBGI-JOCHJYFZSA-N 431.458 3.502 0 1 IHAF CCc1[nH]c2nc(Sc3ccc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95592028 GJQZONNPSGJUQF-CYBMUJFWSA-N 440.960 3.649 0 1 IHAF O=C(N[C@H]1CCN2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]2C1)c1cccnc1 25197667 JTYGXDDMFDNPBO-PGRDOPGGSA-N 442.475 3.604 0 1 IHAF biogenic CCOc1cc2nc(N3CCCC3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC 473115438 SRNNNMQHOGXLCY-UHFFFAOYSA-N 427.593 3.737 0 1 IHAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587259093 DIQUPILVZZBASL-NSHDSACASA-N 442.829 3.683 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(O)cc4[nH]2)cn3C2CC2)CC1 587172685 KBLFUTIIZXQPDV-UHFFFAOYSA-N 447.514 3.866 0 1 IHAF Cc1cccn2c(=O)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N(C)C)nc12 587796797 QHUXUSKATSSRBM-XIKOKIGWSA-N 445.336 3.594 0 1 IHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532641 REWQFQVKUVFVRR-RDTXWAMCSA-N 434.945 3.790 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 587869825 OWDXBEBUTLCJQF-CQSZACIVSA-N 430.386 3.666 0 1 IHAF Cc1nn(C[C@@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1I 963094992 BWPVMTZFIYAILM-KSSFIOAISA-N 425.289 3.871 0 1 IHAF N=C(N)Nc1ccc(C(=O)Nc2cccc(S[C@H](CC(=O)O)c3cccnc3)c2)cc1 13589307 LWSIRIQZIFRXQK-LJQANCHMSA-N 435.509 3.947 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373352 STZRRWTYBOLMHZ-CYRJMILMSA-N 430.548 3.948 0 1 IHAF O=C1CC[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707087 BGZNYEODXZATJK-OAHLLOKOSA-N 444.413 3.903 0 1 IHAF COCCCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857618133 IXEWSYKWISOANS-UHFFFAOYSA-N 444.963 3.830 0 1 IHAF O=C(Cn1cc(C(=O)C(=O)NC2CC2)c2ccccc21)Nc1nc(-c2ccccc2)cs1 1857752771 PUBKPZFOGIZODC-UHFFFAOYSA-N 444.516 3.865 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046319 KWMUPCHGMSSWCP-FPOVZHCZSA-N 447.938 3.772 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCCC[C@@H]3C)c3ccccc3C(=O)N1CC2 4134253 QHKINWQTRZLFQX-NAKSJZFLSA-N 434.536 3.942 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296294 VPBNZFDKJVNLQJ-IFMALSPDSA-N 443.906 3.700 0 1 IHAF COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)NCc1ccco1)C2=O 8682030 RVDLXHUSQGHZOI-YADHBBJMSA-N 437.404 3.628 0 1 IHAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 13777676 ZMOPMAIWSBRIMS-KDBREVJYSA-N 441.531 3.814 0 1 IHAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C/I)[C@@H](c1ccc(F)cc1)C2 26835466 DPMXOIFDTSTMKM-UNSMHXHVSA-N 429.273 3.884 0 1 IHAF CC(C)S(=O)(=O)Nc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 28344028 SOXBPIOLDMNFEV-UHFFFAOYSA-N 426.523 3.839 0 1 IHAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2F)CC1 45495354 OXQOQHSVEUWGMX-STZFKDTASA-N 446.482 3.561 0 1 IHAF CCn1nc(C(=O)Nc2c(Cl)cncc2Cl)c2c(C)n(-c3ccccc3)nc2c1=O 49089050 RLFFAYBVZONZOO-UHFFFAOYSA-N 443.294 3.865 0 1 IHAF CC1(C)C=Cc2cc([C@@H](O)c3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc2O1 72184208 KWGZMYVXDSEOLN-XMMPIXPASA-N 445.475 3.729 0 1 IHAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1Cl 101134623 SRJYNJAMTKSQHM-LBPRGKRZSA-N 433.917 3.712 0 1 IHAF C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 144176201 BYFQNMWZRKKFRI-CABCVRRESA-N 435.482 3.987 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC[C@H](C)C4)c3Cl)C2)cc1 261183155 WNSJXKRBFXVLDF-TWOQFEAHSA-N 443.979 3.831 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cnc(Cl)[nH]c-3n1)C(=O)OC2 586916358 XUKIUWHTXDNASZ-ONNFQVAWSA-N 428.876 3.773 0 1 IHAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4ccc(-n5cnnn5)cc4[nH]3)cc2)cc1F 587146958 AUTBTJXOASJULM-UHFFFAOYSA-N 441.470 3.685 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(CS(=O)(=O)Oc3ccccc32)[C@@H]1c1ccc(F)cc1 587376545 PMOWWPQYDGFDRT-IFMALSPDSA-N 426.421 3.508 0 1 IHAF Nc1c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cnn1-c1ccccc1 587657020 QFIBCOJPUDRRQA-UHFFFAOYSA-N 443.413 3.798 0 1 IHAF CN1CCN(Cc2cccc([C@]3(C4CCC4)NC[C@@H]4CC(=O)N(C)c5cccc3c54)c2)CC1 963024715 LKOJXYQCTLARIF-KMRXNPHXSA-N 444.623 3.531 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C=C(C(=O)O)OC=C1OCc1ccc(F)cc1 963607815 KLRXNSPBFFOCLJ-JBEBIEQOSA-N 441.455 3.629 0 1 IHAF C[C@@H](c1ccc2c(c1)CCO2)N(C)Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1 1772645719 FGWBDFGBZYJHHD-INIZCTEOSA-N 442.943 3.996 0 1 IHAF O=C(CCN1C[C@H]2CC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857601704 JYJAHTDEMUJPDZ-OKILXGFUSA-N 439.610 3.736 0 1 IHAF COC(=O)C=C(OC)[C@@H](C)[C@@H](C=Cc1csc(-c2csc(C(C)(C)O)n2)n1)OC 2356429656 DEBRBEDKRGQAPL-SWLSCSKDSA-N 438.571 3.862 0 1 IHAF CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2nccn2-c2ccc(OC)cc2)CC1 12307119 KWSUBPVPYNGAGY-QFIPXVFZSA-N 441.572 3.985 0 3 IHAF COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC 61936059 ZGNNKSSMASPRJP-UHFFFAOYSA-N 439.516 3.675 0 3 IHAF CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 590859 SEZYIMBIPCRNQL-UHFFFAOYSA-N 433.899 3.932 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)Nc2cccc(O)c2)no1 12482118 UFYKARAAJGGLRQ-SFTDATJTSA-N 448.567 3.809 0 1 IHAF biogenic COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(Cc2cscn2)CC1 13472194 XZHUNSGIBRIYPR-FQEVSTJZSA-N 447.626 3.545 0 1 IHAF O=c1[nH]c2c(O)ccc(CCNCCCCCCOCCc3ccc(O)cc3)c2s1 13524206 SIQJSRQQENMHOG-UHFFFAOYSA-N 430.570 3.953 0 1 IHAF CC(C)CCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957640 VLSDHSZPADZWSO-CJFMBICVSA-N 438.572 3.780 0 1 IHAF biogenic CCCCC(=O)OC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCCN)c(C)c(C)c2O1 26488562 IQMKMAOCOPOWPG-CPJSRVTESA-N 448.604 3.791 0 1 IHAF CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1 34661962 HCVLQMDNMILQJN-FQEVSTJZSA-N 441.535 3.563 0 1 IHAF COc1cccc2c1S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2 43019946 OEPQINMROZHEAJ-HTAPYJJXSA-N 431.554 3.856 0 1 IHAF Cc1ccc(N2CCOCC2)cc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O 59286399 WMLCHRXDJXJNPV-UHFFFAOYSA-N 448.350 3.627 0 1 IHAF NCCNC(=O)C(CN)(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1 66074382 GBYJFMCPBNXWPU-UHFFFAOYSA-N 447.423 3.529 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C(C)C)c3c2)c1F 73222153 RCKWQCCQHFIHLZ-UHFFFAOYSA-N 437.472 3.764 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccccc2)c2ccccc12 73225004 KISJLLMSMLIFIW-QFIPXVFZSA-N 448.548 3.750 0 1 IHAF CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1 96938976 JSGQYBDPWYJNHI-UHFFFAOYSA-N 445.945 3.808 0 1 IHAF COC(=O)c1ccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)cc1 113391386 ROQACMUXVQNRCG-UHFFFAOYSA-N 439.479 3.889 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@H](C)OC)n2c1COCC2)c1ccccc1 146069423 STZYTGBBUMQXLT-IOMROCGXSA-N 439.556 3.539 0 1 IHAF Cc1nc2c(c(OC(F)F)n1)CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 169711758 CWLSKSGZALTUCL-UHFFFAOYSA-N 441.417 3.501 0 1 IHAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3n1)C2=O 220201030 ASOYBTGQKMWPGU-IBGZPJMESA-N 433.903 3.915 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C/I)[C@H](c1ccc(F)cc1)C2 261091667 DPMXOIFDTSTMKM-LJCPDESWSA-N 429.273 3.884 0 1 IHAF COc1cc2c(cc1OC)[C@]1(O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C(=O)N1CC2 299871628 YXJBDGXZWVSZSH-TYNHKCEOSA-N 439.511 3.771 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@@H](O)COc2ccccc2C(F)(F)F)CC1 473171656 UMNHBQRHGQYCEP-GOSISDBHSA-N 434.458 3.566 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2Br)CC(=O)c2cc(C)cc(N)c2O1 587376772 KHMFVJBJGYXMDA-NRFANRHFSA-N 446.297 3.723 0 1 IHAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1O 587387552 UOJAWQMRZNSFBE-CQSZACIVSA-N 425.222 3.603 0 1 IHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](C2)C[C@@]32CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532485 NMZUKISGGKBWMT-QRJOEMBSSA-N 437.561 3.918 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609845 WGMDWPISPCHKDT-REWPJTCUSA-N 439.489 3.520 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963096044 FOHBZZGAIUKOCQ-LLGBQNBKSA-N 448.538 3.819 0 1 IHAF Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)ccc1=O 1772640833 BUOGAKFHLDKENN-UHFFFAOYSA-N 433.483 3.680 0 1 IHAF CC(C)CNc1nccc(=NCCCN[C@@H]2CCCc3c2[nH]c2ccc(C(=O)O)cc32)[nH]1 1857539907 AKYOMHDSONUSRA-HXUWFJFHSA-N 436.560 3.615 0 1 IHAF COc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857633172 ZUWWYKBSICPLQQ-GFCCVEGCSA-N 427.320 3.549 0 1 IHAF O=S(=O)(c1ccc2c(c1)c(Nc1ccc(Cl)cc1)nn2C1CC1)N1CCC(O)CC1 1911576867 WOEIEBIGKWLXEM-UHFFFAOYSA-N 446.960 3.914 0 1 IHAF CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356825065 HBKRYXQEPCRDFR-NURVUXLISA-N 442.648 3.982 0 1 IHAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@H]1O 2356829531 IZHUICWYNBIYDG-ZOEHRWJASA-N 427.614 3.903 0 1 IHAF Cn1cc(CC[C@H](CO)n2cnc(C(N)=O)c2)c2cc(OCCCc3ccccc3)ccc21 13580975 GDTDKXHDHSUROH-OAQYLSRUSA-N 446.551 3.652 0 1 IHAF Cc1nn(C)c2nc(C3CC3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12 13888046 FYENHNKSVBRMDE-AQRBRUGDSA-N 439.487 3.560 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 43019547 NNOUZGSAIXPSHH-UHFFFAOYSA-N 431.414 3.809 0 1 IHAF Clc1nc(NCc2ccccc2)c2ncn(Cc3cn(Cc4ccccc4)nn3)c2n1 72171820 UQFNBEUOQDWWSB-UHFFFAOYSA-N 430.903 3.780 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sc(C)nc1C 73224604 GQCOSHUSIBPXGB-UHFFFAOYSA-N 444.513 3.952 0 1 IHAF CC(=O)NCCn1c(C[C@@H](C)c2ccccc2)nc2c(NCc3cccs3)ncnc21 82178598 FCJJKMZPAHTMRO-MRXNPFEDSA-N 434.569 3.982 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95866035 NXZSCEHJNMFMKS-CUYJMHBOSA-N 445.494 3.696 0 1 IHAF COc1cc(C(c2ccc(O)c(OC)c2)[C@@H](CO)c2ccc(O)c(OC)c2)ccc1O 96931862 YYZUHPNBYRRBOR-KRWDZBQOSA-N 426.465 3.737 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2 299883150 QVWREUAHNLPDHG-UMGRFYCVSA-N 441.480 3.820 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@@H](C)O[C@]1(C[C@@H]1CCC(=O)O1)O2 474610005 ZALCZOUYJXZXGH-OUYFOYAWSA-N 440.448 3.683 0 1 IHAF COC(=O)c1cc2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2cc1OC 587172930 NSWXLPCFUIZJAO-UHFFFAOYSA-N 425.391 3.953 0 1 IHAF O=C(Cc1ccccc1)NCCc1nc2cc(Br)c(Br)cc2[nH]1 587228944 ULIDYCVDVDWYHU-UHFFFAOYSA-N 437.135 3.989 0 1 IHAF C[C@@]1(c2cn(CC(N)=O)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577534 OBMBTRYKKWBSIY-RDGATRHJSA-N 428.444 3.709 0 1 IHAF C[C@@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584486 ALXWLWLBQDPAGM-NLFFAJNJSA-N 443.411 3.809 0 1 IHAF COCCOCCNC(=O)[C@H]1c2cc(F)ccc2C(=O)N1C[C@@H](C)c1ccc(Cl)cc1 653725535 BPSOBLSKOWSARC-QVKFZJNVSA-N 448.922 3.559 0 1 IHAF CC[C@@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962899071 OBDKTWHMLGUSCO-YOEHRIQHSA-N 433.694 3.959 0 1 IHAF CCn1c([C@](O)(c2ccccc2)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857579366 GSCNDXAITRWRBO-QUGAMOGWSA-N 447.510 3.590 0 1 IHAF N=c1[nH]c(CCCCOc2cccc(OCCCC(=O)O)c2)c(-c2ccccc2)c(=N)[nH]1 1857595744 MWCGFUQNDXFKGW-UHFFFAOYSA-N 436.512 3.614 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12)C1CCCC1 2356309446 IFJYKHRQTSEKCB-DHIUTWEWSA-N 429.520 3.699 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@H]1O 2356392814 QBAWJDHOOQDVJQ-KXELFGNXSA-N 432.580 3.908 0 1 IHAF COC(=O)C1=C(C)N(CCc2cc(OC)c(OC)c(OC)c2)C(=O)N[C@H]1c1cccs1 8682083 KYPGKKUGSVTKQL-IBGZPJMESA-N 446.525 3.530 0 3 IHAF CCCCc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CCc2cccs2)cc1 61904790 YYFPWWHYANKKGF-JOCHJYFZSA-N 448.610 3.519 0 3 IHAF CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1ccc(OC)cc1 61905424 HMNWOMWEWSYYLP-UHFFFAOYSA-N 446.555 3.558 0 3 IHAF CSc1ncnc2c1ncn2CCCN1CCN(Cc2cccc3ccccc23)CC1 61922467 IIXYGNGSZRUPMC-UHFFFAOYSA-N 432.597 3.909 0 3 IHAF CCCCn1nnnc1[C@H](c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72135789 QZZJBTHAPQLPKK-FQEVSTJZSA-N 437.573 3.604 0 3 IHAF CC(C)n1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(N3CCC[C@@H]3CO)nc21 13834641 HTCAEWAQOMTHDW-MRXNPFEDSA-N 434.466 3.999 0 1 IHAF C=CCC1=C[C@](OC)([C@@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C(OC)=CC1=O 15045013 WAJJUZTXPZDQSU-XXEARWCOSA-N 430.497 3.945 0 1 IHAF biogenic CC(C)(C)c1cc(I)c(OS(=O)(=O)c2ccccc2)c(CN)c1 27855830 KWQVQUITNRXLLO-UHFFFAOYSA-N 445.322 3.815 0 1 IHAF CN(CCO)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1 34046829 XJKWUSYIOHJDIM-UHFFFAOYSA-N 425.496 3.595 0 1 IHAF CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1 36222407 KDVNHNAVYJGVGP-ZHZULCJRSA-N 438.528 3.753 0 1 IHAF CCC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 49112775 OVUUJSWTQQWBBJ-AHRSYUTCSA-N 438.399 3.612 0 1 IHAF CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1 58506210 OLDDAHJZTORONS-ONTIZHBOSA-N 426.561 3.540 0 1 IHAF c1ccc(Cn2nnnc2[C@@H](c2ccc3[nH]ccc3c2)N2CCCN(C3CCC3)CC2)cc1 62225165 RASKZKNLDKDROK-RUZDIDTESA-N 441.583 3.852 0 1 IHAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccc(F)cc1 64559377 REJWFQPJDAQHPZ-UHFFFAOYSA-N 437.496 3.601 0 1 IHAF CC(=O)NCCn1c(-c2ccc(Cl)cc2)nc2c(NCc3cccs3)ncnc21 82190098 KNAZRUTVVYEKOV-UHFFFAOYSA-N 426.933 3.956 0 1 IHAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1Cl)CC3 82195972 MTWPMIHGVAABAM-UHFFFAOYSA-N 438.940 3.766 0 1 IHAF CC(C)[C@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206098 CMRLUVNFJWXCCM-OAQYLSRUSA-N 430.508 3.867 0 1 IHAF CC(=O)NC1C[C@H]2CC[C@H](C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1 101597734 XBQCNPXYQLNNGX-QZTJIDSGSA-N 438.553 3.994 0 1 IHAF O=C1N[C@H](Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)C(=O)N2CCC[C@H]12 103300880 ITPSCIOHSSUFAN-RTBURBONSA-N 427.426 3.886 0 1 IHAF Cc1nc([C@H](C2CC2)N(C)C(=O)c2ccc(C3CC3)c(OCC3CCOCC3)n2)no1 149300068 ZTEZEJTZWANYBN-FQEVSTJZSA-N 426.517 3.679 0 1 IHAF COc1cc(Cl)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ncns3)ccc12 215523895 AFWKFAHNWARIHO-UHFFFAOYSA-N 433.902 3.611 0 1 IHAF CC(C)(C)OC(=O)N1CC=C(c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)CC1 221461049 WENISSKHIHIZKS-UHFFFAOYSA-N 435.528 3.999 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc3c(c2[nH]1)CCCC3 586945471 HPQLNDCFGSSRHK-KRWDZBQOSA-N 425.554 3.874 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(OCCN(C)C)cc2[nH]1 586980515 VJDCFHOZHUUZAY-UHFFFAOYSA-N 448.317 3.666 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2c(Br)ccnc2[nH]1 587184704 UPRDKHXFQSWYCY-LLVKDONJSA-N 443.086 3.568 0 1 IHAF NC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587540506 AWUIJLHXNXKFJF-UGKGYDQZSA-N 425.824 3.613 0 1 IHAF CN(C)/C=C(\I)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572560 VXEXOVLALSQEBF-JMAUVVLFSA-N 437.233 3.560 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cc(O)ccc3O)c(=O)c3ccccc23)cc1OCC 587672404 VHOYZMUTXLXXAG-UHFFFAOYSA-N 446.459 3.961 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCCN2CCOCC2)N1 587775255 RQUASOBUHJXGJK-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF CNC(=O)COc1cccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c1 962637801 PINBCKBCAMLOPG-KCWPFWIISA-N 427.548 3.648 0 1 IHAF C[C@]1(C2CCN(CC(F)(F)F)CC2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962647951 VNCLSKVENQLHQS-VXKWHMMOSA-N 435.490 3.823 0 1 IHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)cc2Cl)C1 1772577276 MDIYTKKJILGJIO-GFCCVEGCSA-N 447.898 3.500 0 1 IHAF Cc1cncc(C(=O)Nc2ccc(F)c(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c1 1772634856 AKPQWVFYNAMCKR-UHFFFAOYSA-N 426.536 3.908 0 1 IHAF C[C@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)c21 1857613943 UHCMUGYUWQCODZ-INIZCTEOSA-N 436.539 3.657 0 1 IHAF CC[C@H](C)C1=N[C@](C(=O)NC=Cc2c[nH]c3ccc(Br)cc23)(C(C)C)NC1=O 2356434218 JAJNSMHHDOZHAF-YEJXKQKISA-N 445.361 3.987 0 1 IHAF O=C1C[C@H](C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328195 LZADTHIOEYAMOE-YCRPNKLZSA-N 441.528 3.634 0 3 IHAF COc1ccc(C(=O)C[C@@H]2OC[C@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1OC 95599997 VSVOJIYQNUQGNA-XXBNENTESA-N 447.553 3.657 0 3 IHAF COc1ccc(CN2CCN(c3ncc(C(=O)Nc4ccc(OC)cc4)s3)C2=O)cc1 205208415 DESHWMAMKVAWNK-UHFFFAOYSA-N 438.509 3.855 0 3 IHAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1 4054891 HYUIXOPDXYKNNI-UNMCSNQZSA-N 430.932 3.680 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@@H](O)CC 4296724 ICHGKGRHXBAENI-NQZBTDCJSA-N 434.895 3.857 0 1 IHAF CN(CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O 13758617 DWVWCCIVOJGTTI-UHFFFAOYSA-N 430.911 3.759 0 1 IHAF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(F)(F)F 13760181 CBSSSUCRIGLGJN-HNNXBMFYSA-N 441.349 3.790 0 1 IHAF O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)O 28378061 JFBHRNTXLLJIBS-UHFFFAOYSA-N 431.819 3.976 0 1 IHAF C[C@@H](CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 34208296 DHUKEKJJKQRFSO-CQSZACIVSA-N 446.550 3.762 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1CC(C)=CC2=C[C@H](O)[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 44963637 ZHTMJJNBYMYMRV-AVGOQYAASA-N 434.573 3.701 0 1 IHAF CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21 66101104 WHXJTXTXLGGELV-AWEZNQCLSA-N 448.878 3.820 0 1 IHAF COc1cc(C(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)cc(OC)c1OC 72108063 QZYJISSBVMPETC-UHFFFAOYSA-N 425.462 3.837 0 1 IHAF COc1ncccc1C(=O)Nc1ccc(C(C)C)cc1N1CCN(c2cnccn2)CC1 84619383 COGAQTHKUIFRLT-UHFFFAOYSA-N 432.528 3.583 0 1 IHAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CCCCC2)cc1 95894444 BEVOGRMZZHUTEL-RBZQAINGSA-N 449.551 3.983 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@H]2CC[C@H]1N2CCCF 100529279 HXWLAJVUJSVENX-OGUFGSRDSA-N 427.291 3.760 0 1 IHAF in-man CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(F)cc3)CCC1)NCC2 114977317 GLTAZTRYJJNQNH-QHCPKHFHSA-N 446.588 3.843 0 1 IHAF COCCCN1C(=O)[C@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 140937315 APOZTQUORSVVBZ-HFYIDVTOSA-N 439.600 3.549 0 1 IHAF C[C@H]1Cc2c(ccc(F)c2F)N1C(=S)Cc1nc(N2CCOCC2)c(F)c(=S)[nH]1 147073499 RUVHXBWKJPVIBF-JTQLQIEISA-N 440.516 3.714 0 1 IHAF CCN(CC)CCCN1C(=O)C(=O)[C@H](C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 169688241 ICROROLWTFDWNZ-FCHUYYIVSA-N 433.508 3.511 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4[C@@H](CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714143 AAQFTUJBGINKMS-QQEIBLFOSA-N 429.649 3.915 0 1 IHAF O=C1C(Cc2ccc(O)cc2)=NC2=C(Cc3ccccc3)N[C@@H](c3ccc(O)cc3)CN12 201371723 KZLKGVBOZPDPLG-XMMPIXPASA-N 425.488 3.680 0 1 IHAF O=C1c2nnc(-c3ncccn3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219206828 RZKGZHSNXKBRQG-CQSZACIVSA-N 448.836 3.842 0 1 IHAF CN(Cc1ccc(C(C)(C)C)cc1)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1 473091515 QVFXFUWKDRBMCY-YQVWRLOYSA-N 430.574 3.638 0 1 IHAF Cc1[nH]c(C(=O)Nc2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc2c[nH]nc2c1 584904741 LWWWROAXBQFQIU-UHFFFAOYSA-N 427.461 3.700 0 1 IHAF in-vitro CC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951749 XUHMGBSNKVQURI-UHFFFAOYSA-N 434.315 3.636 0 1 IHAF CCOC(=O)C[C@@H](Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(=O)OCC 586990068 URASATWFQCLMSZ-CQSZACIVSA-N 433.460 3.827 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(S(=O)(=O)CC)cc3[nH]2)cc1 587038938 CKGVTVKFYOYHLA-IBGZPJMESA-N 445.566 3.643 0 1 IHAF O=C(O)c1cccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109507 WSKYJRGLXBZKRT-AWEZNQCLSA-N 439.415 3.806 0 1 IHAF CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cn1 587247921 XYFJOHXYCHVNJH-UHFFFAOYSA-N 426.420 3.903 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587530456 VFBJGKFYHMYYMC-HHHXNRCGSA-N 442.467 3.922 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)O 587590744 AKPNHFREMLVRRY-QPTLAOIZSA-N 436.416 3.956 0 1 IHAF Nc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cnn1-c1ccccc1 587660150 COXJWCXYEKHCRA-UHFFFAOYSA-N 425.423 3.659 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ncccc3C(=O)O)c(=O)c3ccccc23)c(O)c1 587664163 BUJRWZFQYVDINN-UHFFFAOYSA-N 430.464 3.698 0 1 IHAF COc1ccc2oc(N)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2c1 587743205 CNFPWNUJUGBTST-DYBLOJMWSA-N 433.277 3.909 0 1 IHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2cc(F)ccc2F)N1 963183089 PTRKAMYLFAFJFH-RHSMWYFYSA-N 435.732 3.564 0 1 IHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1C 1857557720 AIXYUULQCJXVIJ-UHFFFAOYSA-N 427.508 3.820 0 1 IHAF COC(=O)NC1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857588796 LBJWEPAAIJNGJP-UHFFFAOYSA-N 444.919 3.997 0 1 IHAF CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3cccc(Cl)c3)cc(=O)c2c1 1857654204 MSPFDBFICJXJLT-VQHVLOKHSA-N 440.883 3.817 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@H]1[C@H]2O 2356671831 NFIWDODYYNWZLI-IRYUZJHDSA-N 428.525 3.950 0 1 IHAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790366 NGRZSUFSGKKVAP-LEWJYISDSA-N 440.540 3.785 0 1 IHAF O=C(Nc1ccsc1-c1nc(C(=O)O)c(O)c(=O)[nH]1)OCc1cccc2ccccc12 3583364 NTOYGPPDORIXJW-UHFFFAOYSA-N 437.433 3.804 0 1 IHAF COC(=O)[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 28525235 CNFRIVCJDXDFKD-OAHLLOKOSA-N 447.278 3.613 0 1 IHAF Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCCN3CCCC[C@H]3C)cc2C1=O 28884500 VMDRHWWGFIRJOI-LJQANCHMSA-N 433.552 3.786 0 1 IHAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc(OCCCN(C)C)nc2ccc(OC)cc12 45334536 COJCEYDQKYMDMY-DWYHVSQESA-N 427.589 3.728 0 1 IHAF NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2C[C@@H]1COc2ccccc2O1 49037553 QXXVMHGPAYYBSZ-OAHLLOKOSA-N 449.898 3.636 0 1 IHAF O=C(NCc1ccco1)c1ccc(CNC(=O)c2coc(-c3ccc4c(c3)OCO4)n2)cc1 82081680 MECVLVYHSYNOFO-UHFFFAOYSA-N 445.431 3.523 0 1 IHAF O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)cc1)c1ccccc1F 84618126 BOMCEVGSVQMFAA-UHFFFAOYSA-N 439.491 3.652 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 88260914 OLGIDFUWOQKOEG-DNQXCXABSA-N 430.589 3.688 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccncc2)[C@@H](CO)N3)cc1 95664284 MFYVKNUZHIOSIP-DFCKQENNSA-N 442.563 3.800 0 1 IHAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1ccc(Cl)cc1 95667403 KLVVDZRBRPBMRO-XZOQPEGZSA-N 433.939 3.590 0 1 IHAF CC[C@@H]1CCCCN1Cc1ccc(CNC(=O)Cn2ncc3c4ccccc4nc-3c2O)o1 103536198 NGHZJJAXSOAARK-QGZVFWFLSA-N 447.539 3.916 0 1 IHAF CC[C@@H](NC(=O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(Cl)c(Cl)c1 169329976 WIXXOCCJPBPLGM-YVEFUNNKSA-N 438.359 3.795 0 1 IHAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)[C@H]1C(=O)O 169720027 DEXUEAINHVVMAR-FCHUYYIVSA-N 433.464 3.927 0 1 IHAF CC(C)(O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCC4)CC2)nc1 201147201 KHXZLBZNBBSBCL-UHFFFAOYSA-N 447.558 3.644 0 1 IHAF O=C(OCCF)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 253656105 RXBAZUHMGOEBGO-TZHFFRDQSA-N 429.273 3.829 0 1 IHAF Cc1cc(C)nc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2c(F)cccc2-c2ncccn2)n1 473180274 CMHSQTWGRNSDTF-SQGPQFPESA-N 433.487 3.762 0 1 IHAF CC(=O)N[C@H](Cc1nc2ccc(Br)nc2[nH]1)c1ccc(Br)cc1 586985864 SQJRVSMWZYSMMC-CYBMUJFWSA-N 438.123 3.903 0 1 IHAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453329 QGIZQNPPRXYMIK-IQMFZBJNSA-N 441.505 3.871 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]2C(=O)C(=O)O 587600833 BULSWSZDLYANQT-MGZNSPNZSA-N 436.460 3.819 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606436 CLZGHZXMHNKYCJ-PXDATVDWSA-N 432.428 3.747 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587767109 ICWVLBLNGLEVKN-JECHBYEQSA-N 429.330 3.799 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587779510 SYFABRNOMUCRBR-PYDTXJQDSA-N 433.321 3.805 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637472 WZORRCRZKUMSDI-LAJNKCICSA-N 437.945 3.671 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1cccs1)C2 1857653654 BFQWVENPJUEMEX-SFHVURJKSA-N 441.505 3.844 0 1 IHAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@@H]1C(=C3)OC(=C2OC(=O)C(C)=C2OC)[C@H]1C 2356448584 IBTINVNISWQTJB-LNTPQTMBSA-N 439.552 3.938 0 1 IHAF CC(C)=CCc1c(O)c(CCC(C)(C)O)cc2c1O[C@H](c1ccc(O)cc1)[C@H](O)C2=O 2356776855 XUQGFRBMGZLEFD-DHIUTWEWSA-N 426.509 3.987 0 1 IHAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 1813354 MSXFHQCGSVCQFL-XZOQPEGZSA-N 444.487 3.559 0 1 IHAF CCCCCNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2138580 PSOZGBXLJXJJBO-NBGIEHNGSA-N 438.572 3.925 0 1 IHAF biogenic O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3C[C@@H](O)c3cccnc32)CC1 11524308 UUDNIVUGEOMYKK-JOCHJYFZSA-N 447.922 3.696 0 1 IHAF CCCc1ccc(NC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13474777 XFVIMVGACQCBHK-UHFFFAOYSA-N 435.528 3.954 0 1 IHAF COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 33627774 FTQUSCJYPRFJMR-GOTSBHOMSA-N 447.491 3.657 0 1 IHAF NC1=NC(=O)N=C(N)C1[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 49694919 TZIIZTWMBDPMPJ-AWEZNQCLSA-N 431.279 3.530 0 1 IHAF CC(C)[C@]1(C(=O)NCCc2ccc(Cl)cc2)OC(=O)[C@@H]([C@@H](C)c2ccccc2)C1=O 58689772 YPYUTZPMENGRKE-YFBXQHAESA-N 427.928 3.939 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)NCc3ccco3)C2)cs1 82069419 FWNXBRPPBMIQPR-MRXNPFEDSA-N 439.537 3.970 0 1 IHAF CSc1ccccc1Nc1nc(N2CCC[C@@H](N)C2)nc2c(NCC3CC3)ncnc12 84596492 QIHGNXDRDHNVTP-OAHLLOKOSA-N 436.589 3.635 0 1 IHAF Cc1ccc2nc(C)n(NC(=O)c3sc(=S)n(Cc4ccccc4)c3N)c(=O)c2c1 84709950 STVZHZUZHKIJQA-UHFFFAOYSA-N 437.550 3.620 0 1 IHAF O=C(NCCc1ccccc1-c1ccc(CO)nc1)c1ccc(OCCC(F)(F)F)nc1 95561158 RIGAZWYFGSIWSB-UHFFFAOYSA-N 445.441 3.940 0 1 IHAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95877077 XNSBVUHLLQGYEX-UODIDJSMSA-N 432.543 3.707 0 1 IHAF C[C@@H](c1cccc(NC(=O)c2ccncn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 210587374 IZWVZBJWLJBOGH-SFHVURJKSA-N 435.572 3.951 0 1 IHAF CN(C)CCn1c(=O)sc2cc(S(=O)(=O)N(C)c3cccc4ccccc34)ccc21 299868953 SUIJXFSKSGZEFU-UHFFFAOYSA-N 441.578 3.603 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c1 299877717 HTRGUVDEDLNMIC-PDXHDDNESA-N 429.948 3.897 0 1 IHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 299878507 JESIZGBKHUVHOC-DHLGLRARSA-N 427.497 3.638 0 1 IHAF COc1cc2c(cc1OC)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587352830 YEVHGQCBQZJNFT-QPPBQGQZSA-N 435.407 3.755 0 1 IHAF COCCCNc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615446 WWHZJMYEVVTNTE-WZONZLPQSA-N 440.521 4.483 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)CC3CCNCC3)c(=O)c3ccccc23)c(O)c1 587667492 LVTXLJKLMAVIIQ-UHFFFAOYSA-N 434.540 3.645 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3c(C)n[nH]c3C)c(=O)c3ccccc23)cc1OCC 587671157 YOBRXGCGPXSSFS-UHFFFAOYSA-N 432.480 3.889 0 1 IHAF COC(=O)C1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1 587736556 WIBCUQFOSSWXJG-WVDJIFEKSA-N 436.252 3.954 0 1 IHAF COC(=O)c1sc2ncc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)cc2c1C 963240764 ZLWXEYNQUPMCBL-MOPGFXCFSA-N 433.489 3.628 0 1 IHAF Cc1nnc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(C(F)(F)F)cn2)o1 1772598190 IGRQZSSTSDEILV-GJZGRUSLSA-N 432.406 3.617 0 1 IHAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(F)c3)nn21 1772610228 MBEOEBMVYLOVFQ-KRWDZBQOSA-N 439.878 3.971 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccccn1)C3 1772641088 TZXLKUSDUOUDLY-KRWDZBQOSA-N 432.549 3.557 0 1 IHAF Cn1nnc2cc([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 1911580115 HQMUAYQNXJIIGH-QFIPXVFZSA-N 440.503 3.773 0 1 IHAF C[C@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)OC1=O 2356516137 NABBJVJIYSVUML-CJRXFVPYSA-N 448.644 3.926 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@H](NC2CCCC2)C[C@H]1O 2356640005 LLCJOXCAWZSRIQ-UWHLTILDSA-N 435.490 3.595 0 1 IHAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)[CH]N2 2356850722 ULNLLKJMFGZBRE-NRFANRHFSA-N 426.924 3.532 0 1 IHAF CCCN(CCC)C(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OCC)cc1 101507824 CPRAXTDNNMKKOJ-UHFFFAOYSA-N 442.589 3.797 0 3 IHAF COc1ccccc1[C@@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131192 ZQOBPOOBQSKWPS-AFMDSPMNSA-N 431.536 3.864 0 1 IHAF biogenic CCCOc1ccc([C@H]2CN3C(=O)CN(C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2161177 RBQMCSDWDAZNGM-WXTAPIANSA-N 447.535 3.627 0 1 IHAF biogenic CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 4206243 OHCAQVYFNSBUJF-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF COc1ccc(CNC(=O)[C@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 8604983 DJZWDTXPMNHAHM-SFHVURJKSA-N 430.508 3.690 0 1 IHAF Cc1ccc(-c2nc(C[S@](=O)CC(=O)NCCCN3C[C@H](C)C[C@@H](C)C3)c(C)o2)cc1 12469242 OEVNUWITNDTCCO-GXCZYJTRSA-N 445.629 3.691 0 1 IHAF O=C(NC[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1 27520736 SBGDHLCIQZJORP-QFIPXVFZSA-N 426.451 3.895 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 28350071 ZPUMGYOKBMEWHV-XLNZFTOWSA-N 447.560 3.806 0 1 IHAF Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@@H](C4CC4)C(F)(F)F)c23)cn1 43205751 KFXMLXYIPRAORY-SFHVURJKSA-N 428.418 3.968 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCOCCCC 82197528 JEVXFWCSCXANIO-WBNQAPDJSA-N 444.616 3.895 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95894618 CCCMDIPFDONFPS-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF CCCCNC(=O)CNC(=O)[C@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199607 RVLMKZBUXTUTEB-ZDUSSCGKSA-N 440.327 3.981 0 1 IHAF Nc1nccnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139548393 OHANRMXHBANGFD-UHFFFAOYSA-N 427.390 3.724 0 1 IHAF CC(C)N1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 169319681 PHDXRFOMFMQIHJ-PGMHBOJBSA-N 447.970 3.804 0 1 IHAF CC(C)(F)Cn1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2 169708408 IDLIQEJCGVBGJI-ACWOFJMJSA-N 428.499 3.938 0 1 IHAF COc1ccc2nc(-c3cn4c(C)nnc4c(NC(C)C)n3)n(Cc3ccccn3)c2c1 209315397 WKNJQMMPCXOMRN-UHFFFAOYSA-N 428.500 3.722 0 1 IHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)C2CCCCC2)CC1 222085576 SETGUJNMEYTEIG-UHFFFAOYSA-N 434.544 3.537 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)cc2)o1 226109147 HEDYPYHSULZALW-RWSFTLGLSA-N 447.854 3.803 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344024 BGOPAQHUYJZZML-XUZZJYLKSA-N 446.471 3.981 0 1 IHAF O=C(O)CCNC(=O)CC[C@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587529715 BHPYLJKDJUGMQH-HSZRJFAPSA-N 427.522 3.859 0 1 IHAF Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577391 SEPUPZAJEDEVMU-ATXWFJBSSA-N 441.443 3.945 0 1 IHAF O=C(N[C@H]1CC[C@H](CO)CC1)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccnc12 653785859 BOWRUUROEQIHPK-MXVIHJGJSA-N 429.524 3.551 0 1 IHAF C[C@@]1(c2ncc(Br)cc2Cl)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218053 FSDCKJYJUSOCCR-QFBILLFUSA-N 432.705 3.908 0 1 IHAF CN1CCN(c2ccc(-c3[nH]nc4cc(C=C5C(=O)Nc6ccccc65)ccc34)cn2)CC1 1857539957 PLIWJEBSPZOJGJ-UHFFFAOYSA-N 436.519 3.869 0 1 IHAF Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3COC3)cc2c1=O 1857639419 LJOVPCLFJXMWSS-UHFFFAOYSA-N 436.512 3.968 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@]2(C)C[C@H](O)[C@]12O 2356722625 LRJNLSGTPANDCI-NAWFSZNJSA-N 436.932 3.711 0 1 IHAF O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 15206561 IADVUVVIWYXFFK-LLFXUEIYSA-N 430.541 3.835 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1 25200147 RQPNDWNETJUSEF-IIBYNOLFSA-N 437.515 3.970 0 1 IHAF biogenic Fc1ccc([C@H]2C[C@H](N3CCN(CCN4CCN=C4S)CC3)c3cc(F)ccc32)cc1 26376461 HLRUIZCWWSCWOZ-GGAORHGYSA-N 442.579 3.761 0 1 IHAF O=C(O)c1ccc(COC[C@H]2CCC(=O)N2c2ccc([C@H](O)Cc3ccccc3)cc2)o1 36486824 UAXKGIZARLQFTR-IFMALSPDSA-N 435.476 3.966 0 1 IHAF COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2CCCCC2)CC1 43060621 ZHRNMDMNBHTWSQ-UHFFFAOYSA-N 437.028 3.781 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccccc2OCC)C1 82220006 DMVDSRKPLMQKTB-TVTVEFKISA-N 448.629 3.754 0 1 IHAF COc1cc(N2CCN(C(=O)Cn3nc(C(C)C)c(Cl)c3C)CC2)ccc1Cl 95584479 CEWDBXQYSHILEM-UHFFFAOYSA-N 425.360 3.979 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873757 UNIZDRPZBYZPGT-GSDHBNRESA-N 445.538 3.953 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21N=C(N)N(C)C1=O 140522163 AISRNMUSGDFNIM-LRARRHDQSA-N 448.954 3.992 0 1 IHAF CN(C)C(=O)C1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1 146883780 VAGFHQGBOOOADS-UHFFFAOYSA-N 447.539 3.627 0 1 IHAF CNS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C(C)C)ccc2F)cc1 150066374 TZLXIJXUFJJEGC-UHFFFAOYSA-N 425.489 3.788 0 1 IHAF CC(C)(O)CSc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br 168195024 XUECOEIJYADXBH-XMMPIXPASA-N 431.381 3.881 0 1 IHAF C[C@@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 169317755 VDRFPLUIQRTPGT-DJCKZUQOSA-N 441.483 3.672 0 1 IHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@@H]1c1ccccc1OCCO 169695446 GNYSVKCVQFKSEQ-DHIUTWEWSA-N 447.487 3.816 0 1 IHAF NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(CC(F)(F)F)c3)C[C@H]2CS1 169708467 PESSOXMFWBNOSU-CXMBCZLWSA-N 432.418 3.758 0 1 IHAF COc1cc(OC)cc(N(CCN(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204160562 XNZSWBJDMRZZJL-UHFFFAOYSA-N 432.528 3.747 0 1 IHAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3C)CCO4)CC2)ccn1 473137664 ZDQMWYMKIJGJNB-UHFFFAOYSA-N 432.528 3.800 0 1 IHAF FC(F)(F)c1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cn1 587188681 VJZYDZMEQKLAHR-UHFFFAOYSA-N 429.143 3.896 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)c(O)nc1/C=C/N(C)C)O2 587379209 ZYUGTMVJYCSLRP-XJDXJNMNSA-N 432.318 3.853 0 1 IHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587391640 SSOGUTIQJLUZNG-OAQYLSRUSA-N 434.448 3.648 0 1 IHAF COc1cc2c3c(c1)O[C@](CN1C(=O)c4ccccc4C1=O)(c1ccccc1)[C@@H](C2)C3=O 587438774 RBPIDMLRYWNVHH-RXFWQSSRSA-N 425.440 3.634 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]21 587493559 SABAEMWBMSFQSD-GANZUKCXSA-N 441.549 3.698 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802499 MCTLHARBNWZFBE-BIBXISHDSA-N 432.293 3.805 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587807392 NFXIKSCOSIWQRT-WVDJIFEKSA-N 438.293 3.856 0 1 IHAF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCN3CCN(C)CC3)cc12 653746430 RUSCBHSNTMGKJY-UHFFFAOYSA-N 435.568 3.801 0 1 IHAF CCOC(=O)CC[C@@H](C(=O)OCC)[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616433 RWORFERCZJEJDO-OXJNMPFZSA-N 438.362 3.865 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1-c1ncccn1 1772634270 HSJPCHKBCLHLIO-HOTGVXAUSA-N 428.418 3.715 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 1857540236 CKDAUWLSGDDWBI-VIZSFHNOSA-N 440.436 3.991 0 1 IHAF CCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2cc3sccc3n12 1857635089 WSPHRGFODDSCHQ-UHFFFAOYSA-N 437.594 3.947 0 1 IHAF CN1C[C@@H](NCc2cccc(Cl)c2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356299750 NXJOTALSWQVIJJ-UNMCSNQZSA-N 442.991 3.500 0 1 IHAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356301059 SJEWYKMCYHMACI-BDTNDASRSA-N 428.573 3.871 0 1 IHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NC1CC1 2356307598 GCVSVIUMLUDUKE-XZCONOBCSA-N 440.609 3.894 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@H]2[C@H]1C 2356313495 BZEFESROWBFQRN-GVGXZHEFSA-N 435.008 3.920 0 1 IHAF COc1ccc(CN2C(=O)CSCC[C@@]2(C)c2nnnn2-c2c(C)cccc2C)cc1 203465813 ZJMPJCIRYASDFT-QHCPKHFHSA-N 437.569 3.669 0 3 IHAF CNC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758443 IYGHGPSVTORNBX-OAQYLSRUSA-N 437.540 3.603 0 1 IHAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cc(Cl)c(Cl)cc12 3591455 GYWHJPVBMDREOD-UHFFFAOYSA-N 430.291 3.642 0 1 IHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N(C)C 4079764 NGDPGPJIOFGASR-QUCCMNQESA-N 446.345 3.704 0 1 IHAF CCn1nc(C)c2c(C(F)(F)C(F)(F)F)cc(=O)n(CC(=O)NC3CCCCC3)c21 9115942 PJTDYNOYYHQJRM-UHFFFAOYSA-N 434.409 3.629 0 1 IHAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1 28525725 HZYGVALVFFNNGE-UHFFFAOYSA-N 425.335 3.860 0 1 IHAF O=C(c1ccc(F)nc1)N1CCC[C@@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 58592424 XXGADWBTSMHVDF-MRXNPFEDSA-N 432.463 3.585 0 1 IHAF in-vitro Cc1cc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)ccn1 64528075 OSJTZAHNPKBDBA-HNNXBMFYSA-N 426.826 3.619 0 1 IHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@@H]1C2(C)C 82150956 WBSWENNQRBROJP-IIZJSDIPSA-N 438.547 3.920 0 1 IHAF CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(C)cc3)nn(C(=O)c3ccccc3)c2C1 95579023 ITAAQZMOVIMBIC-UHFFFAOYSA-N 445.523 3.958 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/C1(CCc2ccccc2)OCCO1 95786263 MOXKRXTYMMXBFO-WEXGSPKCSA-N 444.568 3.566 0 1 IHAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893388 KLGALKBSQXSOAD-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF CC(C)[C@H](NC(=O)Cn1ccc2c3cc(Cl)ccc3nc-2c1O)C(=O)C(F)(F)F 100729459 DWSQHHCHOOHHLD-HNNXBMFYSA-N 427.810 3.772 0 1 IHAF O=C1C[C@@H](N2CCN(C3c4ccccc4-c4ccccc43)CC2)C(=O)N1Cc1ccccc1 103228377 LQAREJYXWYWJFC-RUZDIDTESA-N 437.543 3.702 0 1 IHAF CN(Cc1ccccc1)C(=S)SC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 103264705 ILPXJMYKVAFLLL-FQEVSTJZSA-N 434.537 3.594 0 1 IHAF C[C@H]1CCC[C@H](CNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 163221803 XECAPDAVTJGFMJ-NWDGAFQWSA-N 428.373 3.829 0 1 IHAF O=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12 220170289 KYWALWWZQPDFMG-UHFFFAOYSA-N 428.533 3.627 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H]4CN[C@H](c5ccccc5)C4)ncc23)ccn1 261190200 YWFFDHKZOYLHFL-UZLBHIALSA-N 427.512 3.801 0 1 IHAF CCCC[C@H](CC)CNc1nc(N2CCC[C@@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 299877723 HTTWSGHTDRBCJS-DLBZAZTESA-N 443.592 3.977 0 1 IHAF CN1CCN(c2ccc3nc(Cc4csc(NC(=O)OC(C)(C)C)n4)[nH]c3c2)CC1 587020225 ISZTWCKUWVZRRS-UHFFFAOYSA-N 428.562 3.709 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240504 UZCINRDPKOPPOZ-DOCRCCHOSA-N 427.505 3.700 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c([C@@]3(N)CCc4cc(OC)ccc4C3)nc2c1 587247802 YYMZVTDHPSMWSK-OAQYLSRUSA-N 444.329 3.854 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587771923 GTHWRZUHPGMUKO-NGWUFWBOSA-N 441.341 3.583 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](C2CCN(Cc3cccnc3)CC2)N1 962625499 CPRHZWSICLDJOP-VQTJNVASSA-N 435.446 3.532 0 1 IHAF Cc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C 1772637149 ZHJCNZSTSMXEPK-ZEQRLZLVSA-N 443.551 3.876 0 1 IHAF CCn1c2c(c(=O)n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(Cc1ccccc1)CC2 1857587164 PCRPLOYFDONKHP-UHFFFAOYSA-N 443.469 3.655 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@H]2O)cc1 2356286818 AHSOGQZHTBGHGG-CAOCKLPOSA-N 438.524 3.503 0 1 IHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@H](Cc2cc(-c3ccccc3)on2)CC[C@H]1O 2356287339 HFJDFVJSWQCGGH-NOXFTYBFSA-N 437.496 3.623 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC=C(C)CC2)[C@@H](OC(C)=O)[C@H]1O 2356333430 RKOJSIKGEAYBDC-AQKKBJLCSA-N 426.550 3.523 0 1 IHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C=CC=CC=C1 2356788103 BWQFCFMXHXVEMY-SSUZURRFSA-N 439.596 3.988 0 1 IHAF CC(=O)O[C@@H]1OC[C@]23[C@H](CCC[C@@H]12)[C@@]1(C[C@H](c2ccoc2)OC1=O)[C@@H](C)C[C@H]3OC(C)=O 2356863062 UPIGMSCHLUFHCB-USBNNHILSA-N 446.496 3.548 0 1 IHAF COc1ccc(Cc2noc(CN3CCC[C@@H](C(=O)c4cccs4)C3)n2)cc1OC 12708228 GGXZRUUJTPDIGC-MRXNPFEDSA-N 427.526 3.834 0 3 IHAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1O[C@@H]1CCOC1 43025292 DABWMCYEHVDPBR-CQSZACIVSA-N 426.473 3.619 0 3 IHAF COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2c(Cl)ccc(Cl)c2C1=O 13757431 OQKIQDAOUNDFRS-CYBMUJFWSA-N 438.263 3.911 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@H](CCN)C4)C(=O)NC2=O)c2ccccc21 13861105 YCZQYYJVJNOMIJ-INIZCTEOSA-N 438.531 3.611 0 1 IHAF CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc([C@@H](C)CCCC(C)(C)O)s1 28827361 BTJLPORGNBDFMK-YQQAZPJKSA-N 441.638 3.818 0 1 IHAF NCCc1cn(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2ccccc12 29125631 ZQPRDBDWJBFKSW-UHFFFAOYSA-N 438.409 3.667 0 1 IHAF Cc1nn(-c2ccc(S(=O)(=O)NC(=O)Nc3ccccc3)cc2)c(C)c1Br 29401797 FJCKITJPPMONRQ-UHFFFAOYSA-N 449.330 3.762 0 1 IHAF O=C(O)C1CCC(NC(=O)[C@@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C(=O)O)CC1 29406832 OARONOATNPAMKW-YGZJECHCSA-N 437.536 3.939 0 1 IHAF COc1ccc(CN2C(=O)[C@@H](C)[C@@]2(Cc2ccccc2)C(=O)NCc2ccccc2)cc1 72119718 TZJVAXHFSXZVCV-HRFSGMKKSA-N 428.532 3.971 0 1 IHAF O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1 95554850 WCERXIPSPJLCLF-NRFANRHFSA-N 443.459 3.904 0 1 IHAF CC(=O)NC1=NN(C(C)=O)[C@H](c2cc3cc(Br)ccc3nc2Cl)S1 98083277 DGFFTTYFDDCGRA-AWEZNQCLSA-N 427.711 3.652 0 1 IHAF COc1ccc(C2=NO[C@H](Cc3ccc(OCCN4CCCC4)c(OC)c3)C2)c(OC)c1 103213607 DUSVOZUQPXSXHN-HXUWFJFHSA-N 440.540 3.923 0 1 IHAF Cc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)s1 114345256 HAKWYGIXPYBWTK-GFCCVEGCSA-N 432.509 3.919 0 1 IHAF CCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114347892 ZIAKJYHNHPITCS-UHFFFAOYSA-N 441.491 3.992 0 1 IHAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2CCOC(C)C)c1 169707116 KKRLDEZBJFUOSU-QAPCUYQASA-N 448.514 3.798 0 1 IHAF COc1c(Cl)cccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1 218111743 DLMMACFCYQEYBV-SFHVURJKSA-N 449.902 3.610 0 1 IHAF OCCn1cc(-c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccnc(O)c4)[nH]3)cc2)nn1 299832499 HJPSQYDUHYYPLU-UHFFFAOYSA-N 442.454 3.901 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 586928421 AMUJTVFWAMYVIN-UHFFFAOYSA-N 448.980 3.646 0 1 IHAF CC/C=C(/NOCC)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587563338 RIKKGYDRJSIXAT-LENVPTOBSA-N 446.573 3.943 0 1 IHAF C[C@@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591307 DYVRXZAHHGZWDH-DHLKQENFSA-N 432.476 3.688 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCC(=O)c3cc(C)ccc3OC)[nH]c2c1 587787177 KWPWFMIWHIZCTO-UHFFFAOYSA-N 429.542 3.726 0 1 IHAF O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1 621476473 BGXXJVVNACUDTF-UHFFFAOYSA-N 440.205 3.799 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1ccnn1C(F)F)N(C(=O)c1ccccc1N)CC2 963133337 BGTBZKKGHVLNSW-LJQANCHMSA-N 428.439 3.666 0 1 IHAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1 1911574854 AUHBCEPSHULZRH-UHFFFAOYSA-N 435.446 3.924 0 1 IHAF COc1ccccc1N1CCN(C(=O)c2c(-c3ccc(F)cc3)noc2[C@@H](C)O)CC1 2356303182 MMJCYGPYEYWYBC-OAHLLOKOSA-N 425.460 3.505 0 1 IHAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccncc4)o3)C[C@@H]2C(C)C)CC1 2356469169 CKHJNUBIZXDSLA-RJGXRXQPSA-N 437.588 3.693 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@H]2[C@H]1O 2356852562 QQUATKXYZYNWKK-NMAWWSDNSA-N 429.605 3.554 0 1 IHAF COc1ccc(/C=C(/C(=O)N2CCCC[C@@H]2C(=O)O)c2ccc(OC)c(OC)c2)cc1 61948165 LBNLJLZQQBTZFV-IAERKFLBSA-N 425.481 3.719 0 3 IHAF O=C(O)Cn1c(=O)c2c3c(sc2n(Cc2ccc(Cl)c(Cl)c2)c1=O)CCCC3 13649906 FMUNRKWQDHAVLQ-UHFFFAOYSA-N 439.320 3.543 0 1 IHAF COc1c(Br)cc(Br)c(CCN(C)C=O)c1Br 14769599 ZGXRTVWOAWZPLC-UHFFFAOYSA-N 429.934 3.613 0 1 IHAF biogenic CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2c3ccccc3C[C@@H]2C)C[C@@H]1C 20114117 GZALJNVFMYKZKT-STQMWFEESA-N 449.370 3.887 0 1 IHAF O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2cc(C(F)(F)F)no2)s1 20580879 NHVAANYNOXIYIU-UHFFFAOYSA-N 432.401 3.629 0 1 IHAF COc1ccc(C)cc1CN1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927153 HBAHXUZJEDMSCG-QHCPKHFHSA-N 433.596 3.804 0 1 IHAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1ccccc1)C(=O)Nc1ccccc1 26748146 NXLGJWOCJJPHGS-APTRMMRNSA-N 435.568 3.893 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(Cl)cc2)CCO1 27655442 ANLKCMVSGOASMP-INIZCTEOSA-N 438.355 3.605 0 1 IHAF CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1 27743435 YSCRSDPZCTYWHU-LOSJGSFVSA-N 430.548 3.790 0 1 IHAF CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCC(=O)N(CCO)CCO)c1ccc(O)cc1 29324504 NZSIKAVYCLBWLG-NOZRDPDXSA-N 429.557 3.533 0 1 IHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)ccc2o1 34661951 JWLDUQSVTYTOCR-UHFFFAOYSA-N 440.883 3.570 0 1 IHAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O 43009041 CHCVZZOPCAVWNV-VGOFRKELSA-N 431.554 3.856 0 1 IHAF c1ccc(COc2ccc(C3=NCCN3)cc2)c(COc2ccc(C3=NCCN3)cc2)c1 43069985 UCRKHWPIIFLZRQ-UHFFFAOYSA-N 426.520 3.544 0 1 IHAF COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)c3ccccc3C(=O)[C@@H]1N2C1CCCCC1 73408761 VXLDKAIUAGICGO-YIXXDRMTSA-N 445.515 3.786 0 1 IHAF CC(C)CCNc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](Cc1ccccc1)N2 82205295 RXWRGWPHDOELAL-NRFANRHFSA-N 436.531 3.692 0 1 IHAF CCOc1ccc2cc(-c3nn(C4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1 84672418 DKGNZEXBBYTRMV-UHFFFAOYSA-N 430.512 3.811 0 1 IHAF COC(=O)[C@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 100912925 RLAZFIRTXSVDJS-GNPFNHGDSA-N 443.712 3.984 0 1 IHAF O=C1CC[C@@H](CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)N1 103239954 DSJXRQPKRIZJTO-INIZCTEOSA-N 431.316 3.602 0 1 IHAF COc1ccc(C(=O)Nc2ccc(F)c(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114346626 QWMDXMFYSJOKEB-UHFFFAOYSA-N 445.454 3.741 0 1 IHAF COc1cccc(CNC(=O)c2nc3cccc(COCc4ccccc4)c3c(=O)[nH]2)c1 149138980 BNUUXQJKDZTLFF-UHFFFAOYSA-N 429.476 3.579 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H]1C[C@@H]1CCN3S(C)(=O)=O 149593838 HQHFICNBZSKHED-DZGCQCFKSA-N 428.485 3.872 0 1 IHAF Cc1ccc(CN2C(=O)SC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 169341622 UOINPFLELQDPDE-OALUTQOASA-N 447.601 3.796 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H]4CCN(Cc5ccccc5)C4)ncc23)ccn1 261083112 CAVJYWLNESXNMT-LJQANCHMSA-N 441.539 3.972 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587116032 KSXVJINEILKMNW-UHFFFAOYSA-N 449.252 3.657 0 1 IHAF CCOC(=O)C[C@@]1(CN2CCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345583 QCFWVWGSAHCWAL-VWNXMTODSA-N 427.472 3.678 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1ccc(F)cc12 587567265 CPNIOXSBOZIHDQ-DENIHFKCSA-N 426.421 3.566 0 1 IHAF COc1ccc(Br)cc1-c1[nH]c2ccc(S(C)(=O)=O)cc2c1CC(=O)O 587648706 KGZPONGPTSSPSM-UHFFFAOYSA-N 438.299 3.637 0 1 IHAF CN1CCN(c2c(-c3ccc(Br)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)CC1 587649253 NZZQQBVMGFIYEL-UHFFFAOYSA-N 448.386 3.753 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587739392 AXNIIJPWJSHYAB-CJNGLKHVSA-N 443.357 3.793 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)nc1OC 587764617 AJHISTQPDGYVDZ-OVWNDWIMSA-N 425.298 3.807 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587767169 QSSBNEZCWXQKFH-RCDICMHDSA-N 446.364 3.880 0 1 IHAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N(C)C)nc12 587796796 QHUXUSKATSSRBM-SGTLLEGYSA-N 445.336 3.594 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCC(=O)NCc1ccccc1 587867536 IOYRKPBYKVCXKF-UHFFFAOYSA-N 432.402 3.709 0 1 IHAF O=C(O)CC[C@]1(c2cc(F)ccc2F)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630276 IAPLEXAYPVMGFS-AUUYWEPGSA-N 445.340 3.571 0 1 IHAF c1ccc(N2CCN3[C@H](c4cnc(N5CCOCC5)s4)c4ccccc4C[C@@H]3C2)cc1 962645917 YURVILOXMQRDGM-QPPBQGQZSA-N 432.593 3.816 0 1 IHAF O=C(CCN1CCN(c2nsc3ccccc23)CC1)c1cc2c3c(c1)CCN3C(=O)CC2 1857651713 QAIGRPXNBZSXKS-UHFFFAOYSA-N 446.576 3.527 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3[C@H](CCN3c3nc4cc(Cl)ccc4o3)C2)c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n1cc(-c2ccc(-c3ccccc3)cc2)nn1 2356855443 RDMJOBCRLZXAAQ-KMDXXIMOSA-N 429.568 3.847 0 1 IHAF COc1cc(-c2nccc3[nH]nc(-c4ccc(S(C)(=O)=O)cc4)c23)cc(OC)c1OC 205206695 ZXFQRUAXIITNFN-UHFFFAOYSA-N 439.493 3.721 0 3 IHAF CC[C@@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048743 SZLJVOCBMATTGB-LJQANCHMSA-N 449.555 3.946 0 1 IHAF Cc1ccccc1NC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 9610577 NFZYNNPVTDSOLI-QHCPKHFHSA-N 449.532 3.538 0 1 IHAF Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc[n+]([O-])c4)c(C)o3)c2)c(C)o1 11784268 MKPBSMUKAOIRNY-UHFFFAOYSA-N 446.463 3.676 0 1 IHAF CC(=O)c1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1 13587577 MHXGYXIKGYLIMZ-UHFFFAOYSA-N 441.527 3.756 0 1 IHAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)c(OC)c1 13761469 MAGGKBPCDJALCG-AREMUKBSSA-N 446.455 3.831 0 1 IHAF CCC1(CC)C(=O)N(COC(=O)Nc2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccccc1 26008253 VDQQCOXLEKWZIB-HXUWFJFHSA-N 446.525 3.650 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCCCOc2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27208304 USEPDHPMKRJNFK-QFIPXVFZSA-N 440.496 3.917 0 1 IHAF N=C(N)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21 28523685 VTQBGIFQGJTNSY-UHFFFAOYSA-N 439.821 3.517 0 1 IHAF O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CCCC1)[C@H]1CCCC[C@@H]1O 29308492 POSXBRBBXRVDLY-VXKWHMMOSA-N 427.545 3.555 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(C)c2)n2nccc2N1 34391878 BQALJAYVWFPJHY-XMMPIXPASA-N 431.515 3.968 0 1 IHAF Cc1nn(Cc2ccc3c(c2)OCO3)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 36242948 ZEAOAEIMQPOFMV-UHFFFAOYSA-N 425.448 3.500 0 1 IHAF CN(CCCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 40412931 BJGDJZUAZOSFJQ-UHFFFAOYSA-N 427.545 3.926 0 1 IHAF CCCCOc1ccc(NC(=O)Cn2nc(C)cc(Cc3ccc(OC)cc3)c2=O)cc1 43059009 SCGGHMLLFQZATI-UHFFFAOYSA-N 435.524 3.969 0 1 IHAF CC(C)[C@]1(C(=O)NCCc2ccc(Cl)cc2)OC(=O)[C@H]([C@@H](C)c2ccccc2)C1=O 49864918 YPYUTZPMENGRKE-GANZUKCXSA-N 427.928 3.939 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261150 ARGQHYFUQIQHEO-XZOQPEGZSA-N 449.016 3.648 0 1 IHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C 95687613 XMDJCMUZYGSESQ-YZZKKUAISA-N 445.604 3.641 0 1 IHAF C[C@@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 96929224 JQCBSJURRVBDRO-QFQXNSOFSA-N 448.611 3.834 0 1 IHAF CC1(C)c2cc(O[C@@H]3COC[C@@H]3O)ccc2C(=O)c2c1[nH]c1cc(Br)ccc21 114803126 WXPGXPMDWYAXHY-ZWKOTPCHSA-N 442.309 3.939 0 1 IHAF COc1ccc(-c2cccc3c2CCN2C(=O)CN=C(n4cnc(C5CC5)c4)C=C32)cn1 149193430 IOOFWYZPFLWWHC-UHFFFAOYSA-N 425.492 3.517 0 1 IHAF Cn1cccc1C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166454709 JTWWPIDGCWJMOL-UHFFFAOYSA-N 427.508 3.897 0 1 IHAF CC(C)[C@@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccccc1 195084347 RHAGDGBYHUBFSA-MVNQZMKCSA-N 433.596 3.790 0 1 IHAF Cc1cc(Cl)cnc1C(=O)Nc1cnc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)c1 221150359 OYOWKRLQEBXXFF-SJCJKPOMSA-N 445.804 3.711 0 1 IHAF CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]543)[C@@]2(C)[C@@H](O)C[C@H]1O 299873029 BKVDVQYVPMCYQR-JTZLTTKISA-N 430.585 3.866 0 1 IHAF in-vitro COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 299877913 IBWFUCLIOYVFPV-SJLPKXTDSA-N 449.555 3.564 0 1 IHAF CCOC(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586951218 QZROQGNLMXUPGN-UHFFFAOYSA-N 442.541 3.672 0 1 IHAF COC(=O)c1cc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2cn1 587054087 FUGPXEUEZKNMLH-UHFFFAOYSA-N 429.263 3.928 0 1 IHAF Cc1nc2[nH]c([C@H](C)n3ncc(I)c3C)nc2cc1Br 587183063 UVTXXSNVYSXFLE-QMMMGPOBSA-N 446.090 3.748 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCOCC4)cc1Br)[C@@H](C2)C3=O 587412599 JCTJSXAQMBZMBI-KKSFZXQISA-N 430.298 3.783 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587767166 IXNAMZFPDRMSDO-SSKCKEOISA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789609 FAYYXHBTPZKBIC-GIPWTMENSA-N 430.277 3.836 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587845371 DXSLRVYVDXSJSS-MGNBDDOMSA-N 426.307 3.560 0 1 IHAF CC[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587954657 ABRRCDGVXNVNJD-CQSZACIVSA-N 439.541 3.675 0 1 IHAF CN1CCCN(Cc2ccc(-c3ccc(CN4CCCN(C)CC4)c(F)c3F)cc2)CC1 653700279 MRNZJSWWGMFFPS-UHFFFAOYSA-N 442.598 3.907 0 1 IHAF CN1CCN(CCN2CC3[C@H](c4ccccc4)CC(N(C)C)(C[C@H]3c3ccccc3)C2)CC1 653873345 GOXCZSPNBZZLFJ-QEYWNGHMSA-N 446.683 3.827 0 1 IHAF O=C(O)CCCOc1cccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962622060 APTAZDICOIUFFP-KXBFYZLASA-N 439.386 3.517 0 1 IHAF CN(C)c1[nH]c2cccc(I)c2c1[C@H]1NCCc2ccc(O)cc21 963343431 VZFCAOTXHAYVAF-SFHVURJKSA-N 433.293 3.779 0 1 IHAF C[C@@H](Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12)C(F)(F)F 1772640212 CWEDXGHCUAQDBW-BZNIZROVSA-N 436.438 3.954 0 1 IHAF CS(=O)(=O)c1n[nH]c(-c2cccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2F)n1 1857752630 RPHXVIXJKOCTBT-UHFFFAOYSA-N 429.260 3.573 0 1 IHAF O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1F 1857758276 DNACAZUZJKPGPX-UHFFFAOYSA-N 434.386 3.776 0 1 IHAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](CO)[C@H](O)[C@H]2O 2356648755 OXPUVXANXMWSSL-UELWMSMESA-N 444.609 3.607 0 1 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61927505 XFOWTRXREZGZHB-QGZVFWFLSA-N 449.529 3.721 0 3 IHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2 199218076 DQIQKESNYBCTIS-CLOONOSVSA-N 436.508 3.562 0 3 IHAF CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 3790168 JQAOQCLURTZPSU-HXVGDMJMSA-N 448.600 3.804 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)CCCCc1ccccc1 26580230 KNPLJGMVILBNGV-IFKNKGKISA-N 430.585 3.964 0 1 IHAF O=C(O)c1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1 28711833 IXOQHPNKGPAXTD-UHFFFAOYSA-N 439.059 3.639 0 1 IHAF C[C@@H]1CC(=O)c2c(N3CCN(C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 66263531 JYJNPJVGVPZHKA-GOSISDBHSA-N 449.576 3.762 0 1 IHAF Cc1nc2ccc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73311964 ZFKOKTXAQZSURA-KRWDZBQOSA-N 436.512 3.741 0 1 IHAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893990 APOKUSIXFPZUTG-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1 96170623 KAAFPSZABFPQAX-PQIHIXOVSA-N 428.356 3.589 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169706934 CDTMFSSRDAJQQI-CQSZACIVSA-N 430.386 3.513 0 1 IHAF CN1C(=O)CCc2cc(-c3cncc4c3CCCN4CCNC(=O)OC(C)(C)C)ccc21 204995483 JQACWJRUDPWMEO-UHFFFAOYSA-N 436.556 3.935 0 1 IHAF C[C@@H]1CCC[C@@H]1N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 223904410 GUOVWKGXVUWJQZ-ZTQAJYAQSA-N 436.524 3.884 0 1 IHAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(I)cc3[nH]2)c1 586920985 AXLSMNRIFRVXBA-UHFFFAOYSA-N 426.279 3.552 0 1 IHAF FC(F)COc1cccc(-c2nc3c(Cl)ncc(I)c3[nH]2)n1 587123379 ISJPAYXOKSWFLE-UHFFFAOYSA-N 436.587 3.922 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)[C@@H](C2)C3=O 587414140 SZPCLPJTTIDZKY-GDZFADEHSA-N 433.254 3.798 0 1 IHAF COC(=O)[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587519152 VMPVZKRKCWQTAG-HOYKHHGWSA-N 429.513 3.842 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706067 OPWRXKHCLCUORY-HUTHGQBESA-N 431.252 3.901 0 1 IHAF CCN1CCC([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)CC1 962619971 HUNRNAOKBDOZMB-SFTDATJTSA-N 430.545 3.909 0 1 IHAF Cc1cc(Cl)ccc1OC1CN([C@@H](C)c2nc(O)c3cnn(C4CCOCC4)c3n2)C1 1772590167 XHANYTUNZXZRQR-AWEZNQCLSA-N 443.935 3.669 0 1 IHAF C[C@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1C[C@@]1(C)COC(=O)N1 1772656272 OZEBOPTWTROCBM-QKVFXAPYSA-N 429.473 3.538 0 1 IHAF COC(=O)c1ccc2c(-c3ncc(C(=O)c4cc(OC)c(OC)c(OC)c4)[nH]3)c[nH]c2c1 1857574205 TXFUDICUOPBUEC-UHFFFAOYSA-N 435.436 3.601 0 1 IHAF Cn1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C(F)(F)F 1911579740 XXNTVHAXQNFPHI-UHFFFAOYSA-N 444.244 3.913 0 1 IHAF C[C@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4 2356808511 YWLUOKNUCHQDAC-XTPVUKDFSA-N 447.579 3.715 0 1 IHAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 61926971 ALOJKXYFDDWLQT-SFHVURJKSA-N 432.480 3.905 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 4055466 FNWMGENTLOLHRZ-IFMALSPDSA-N 425.916 3.561 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4[C@@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 6018001 GUFHEIAUPRGDNQ-WNRYEJLLSA-N 427.585 3.594 0 1 IHAF NC(=O)c1cn([C@@H](CO)CCn2ccc3cc(OCCCc4ccccc4)ccc32)cn1 13580971 KMKASOHNRHRTHJ-OAQYLSRUSA-N 432.524 3.572 0 1 IHAF CN(C)CCOC(=O)/C=C/[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13780622 LLIUJEHOUCQWGP-JJWMPPHBSA-N 433.633 3.782 0 1 IHAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCCC1)C2 28955214 HNKJMZFHXMPYMT-UHFFFAOYSA-N 443.613 3.969 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@@H]1C2 43509758 HXJGKPQYSSUARF-QKEQKLBSSA-N 444.524 3.631 0 1 IHAF biogenic COc1cccc(CNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)c1 82125702 HPCBPPPBQZGJQW-UHFFFAOYSA-N 426.542 3.821 0 1 IHAF CC(=O)N1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C\CC/C(C)=C\C(=O)O2)O1 101653619 LNEREMNREKXZQC-ITIRMEDBSA-N 437.558 3.562 0 1 IHAF CCOC(=O)c1cnc(OCc2ccccn2)nc1NCc1ccc(OC)c(Cl)c1 140140546 DVGXDHKUBCCFFC-UHFFFAOYSA-N 428.876 3.901 0 1 IHAF O=C(Nc1nc(C2CC2)c(S(=O)(=O)Cc2ccc(F)cc2F)s1)c1ccccn1 198926585 MLPORFGIKZXOQH-UHFFFAOYSA-N 435.477 3.920 0 1 IHAF C=CCN1C(=O)[C@H](CC(=O)c2ccc(F)cc2)S/C1=N\N=C\c1ccc(N(C)C)cc1 208640328 QGZTVZYUJIYVCP-NWQMYXJQSA-N 438.528 3.985 0 1 IHAF CC1(C)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1 216242551 GVFUYNMURCDRCL-UHFFFAOYSA-N 438.565 3.979 0 1 IHAF COC(=O)Nc1nc2cc(S(=O)(=O)c3c[nH]c4ccc(Br)cc34)ccc2[nH]1 299829267 ULJLWOQUGGCOIG-UHFFFAOYSA-N 449.286 3.818 0 1 IHAF O=S(=O)(NCCc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccc(Cl)nc1 586942818 PCIKCFWQTJLREG-UHFFFAOYSA-N 442.928 3.711 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2cncc(Br)c2[nH]1 586979494 DLHZZCYBEQRJIX-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF O=C(N[C@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587202153 GDLAFVIYJPVUQE-OAQYLSRUSA-N 443.459 3.716 0 1 IHAF CCOC(=O)CNc1ccc(-c2nc3c(Br)cc(C(=O)OC)cc3[nH]2)cc1 587227716 SWHUEPLFDXUYOI-UHFFFAOYSA-N 432.274 3.754 0 1 IHAF CC1=C[C@]2(CC(=O)N1C[C@@H]1CCCO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343101 RQJTXWPEVBBPFU-BFMBIBTESA-N 437.467 3.944 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]2(CCNC2)C1 587519119 UTBNQGCCPSVTIO-JWQCQUIFSA-N 426.557 3.890 0 1 IHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582815 REURRRMGXLKFIT-YKSBVNFPSA-N 449.507 3.789 0 1 IHAF C[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609855 WGWGBPQYYAZEPW-WIYYLYMNSA-N 445.880 3.570 0 1 IHAF CCN1C=C(N)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(Br)=C1 587687659 ZMPCGTVPQWGVSN-ABKXIKBNSA-N 431.147 3.690 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587834837 UBVHHTPIICLZNC-JRHWZRAJSA-N 438.337 3.734 0 1 IHAF Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)nc(N2CCCCC2)n1 962699321 IOOLZIAZQGHNHH-QZTJIDSGSA-N 438.425 3.622 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C[C@H]3C[C@H]3C(=O)C1(C)C)N(C(=O)c1ccccc1N)CC2 963154539 LDBCIQVUJJAQPX-YUIDMOPBSA-N 434.536 3.815 0 1 IHAF FC1(F)CCC[C@H]1N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@@H]2CCCC2(F)F)[nH]1 1857650135 PDSKCDIBFYQGCE-VXGBXAGGSA-N 430.837 3.630 0 1 IHAF COc1cccc([C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1OC 1857762606 XOVVNSUSJBLLRI-MRXNPFEDSA-N 436.302 3.781 0 1 IHAF COc1cc([C@@H]2OC[C@]3(C)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@]23C)cc(OC)c1O 2356557006 WMBGFAAYQOSHMX-UEQSERJNSA-N 446.496 3.988 0 1 IHAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)[C@H]1CC1(C)C)C(=O)O)C(=O)O 13883988 ANALPZWPDWXQLC-GDCPXKFVSA-N 448.560 3.589 0 1 IHAF CC(C)c1ccc(N2C(=O)[C@@H]3C[C@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1 25205272 CDYQCTHDLACWQT-AEFFLSMTSA-N 426.904 3.588 0 1 IHAF biogenic O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@@H]1C[C@@H]1c1ccccc1 51212074 ZNFHTAUUBDJHTE-WOJBJXKFSA-N 438.959 3.540 0 1 IHAF COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1OC 59084979 JYCCWYMRUFKVEH-UHFFFAOYSA-N 441.505 3.793 0 1 IHAF CSCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@@H]1CCCO1 82194032 RHSLSEYDIKEDCS-ROUUACIJSA-N 448.614 3.597 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82209256 DUFTVRNELLJIQD-VDXXFPQOSA-N 442.600 3.757 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1 95875321 QXOMSULLTMTKRP-ZONZVBGPSA-N 428.580 3.877 0 1 IHAF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 100270171 UVMRKVIVJZUHKE-VQTJNVASSA-N 447.560 3.632 0 1 IHAF Cc1c(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nnn1C 139813539 VLRQYCJRFVYFNI-UHFFFAOYSA-N 429.406 3.789 0 1 IHAF CCN(CC)CCN/C=C1\N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N2C1=O 169319033 CEMSMRNYCOFFHR-HKWRFOASSA-N 435.959 3.709 0 1 IHAF Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(C(F)(F)F)c2)cc1 169707165 QHKFWHHLRGYFHG-OAHLLOKOSA-N 428.414 3.941 0 1 IHAF CC1=C[C@]23C(=O)[C@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238762815 KLMKTIKJNCIWMW-PYOZVZRKSA-N 436.548 3.708 0 1 IHAF O=C1CCCc2cccc(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)CC3)c21 254201055 STZHJWWJMHAPHU-ZUVQAPNGSA-N 434.536 3.734 0 1 IHAF CC(=O)N1CCC(S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CC2CC2)CC1 299821903 CIUXCSNCLPRGGU-UHFFFAOYSA-N 431.602 3.820 0 1 IHAF O=C(Cn1cc(CCCOc2cccc3cccnc23)nn1)OCc1ccc(F)c(F)c1 299825984 NWECWPNUGASONG-UHFFFAOYSA-N 438.434 3.860 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C(F)(F)C(F)F)[nH]c4c3)cc2)CC1 587088938 FZOXNNAJFZCMFK-UHFFFAOYSA-N 449.452 3.920 0 1 IHAF O=C1CC=C(c2nc3cccc(I)c3[nH]2)NN1Cc1ccc(F)cc1 587164125 RDGOUFURENFJSO-UHFFFAOYSA-N 448.239 3.585 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587184342 QZTKFIXJLNWYSD-SNVBAGLBSA-N 432.187 3.824 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343372 BPKYTZBKHNPITB-GBXCKJPGSA-N 432.407 3.835 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cc1cnn(-c2ccccc2)c1)C(=O)O 587583372 VQFQHSZJIALGHX-BWKNWUBXSA-N 442.427 3.606 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587759896 ICWVLBLNGLEVKN-SSKCKEOISA-N 429.330 3.799 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC 587765666 DDJOYHOHIQIBBB-RFAUZJTJSA-N 441.297 3.641 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)C1(C)C 962667568 NJLGVFRVDALDHZ-JWQCQUIFSA-N 439.556 3.948 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@H](c3c[nH]c4c(I)cccc34)c3cccc1c32 963021455 GCDZTWKRTQWSNH-WYRIXSBYSA-N 443.288 3.915 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3COC3)cc21 1857581725 NGQNLJZEZBDAFE-UHFFFAOYSA-N 441.531 3.717 0 1 IHAF CS(=O)(=O)N(C[C@H]1C[C@H]2CC[C@H]1C2)C[C@H](O)Cn1c2ccccc2c2ccccc21 1857775171 FGDRSOIJICKCJP-HAGHYFMRSA-N 426.582 3.853 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356306575 OFKLEHJOJSBRRY-LSQMVHIFSA-N 437.490 3.856 0 1 IHAF CC=C(CCO)C(=O)O[C@](C)(Cc1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 2356321385 KZEFRZBUYVWPGO-JYFHCDHNSA-N 434.488 3.970 0 1 IHAF CCOc1ccccc1NC(=O)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 9407336 SXDSEJMOBTWANV-UHFFFAOYSA-N 439.556 3.529 0 3 IHAF COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@H]2CO)ccc1O 14693284 HXOWEAJUXAZVTN-URXFXBBRSA-N 448.427 3.753 0 1 IHAF biogenic COc1cc(C(=O)O[C@H](c2cc(OC)c3c(c2)OCO3)[C@H](C)C(C)=O)cc(OC)c1OC 14824198 YCTJYKCWSVOSFW-ODXCJYRJSA-N 446.452 3.573 0 1 IHAF biogenic CCCN[C@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 28827377 NZXZPEFWHYKCMH-DYVFJYSZSA-N 438.544 3.948 0 1 IHAF Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2ccc(F)cc2F)cc1 31908923 HKRGRJHREZWSQC-GOSISDBHSA-N 433.476 3.908 0 1 IHAF COC(=O)N1CCc2c(cc(OC)c(OC)c2OC)[C@H]1Cc1ccc(OC)c(OC)c1 40764077 MPEUILAEZFYELR-QGZVFWFLSA-N 431.485 3.638 0 1 IHAF COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086200 OMEIBJVTHNCWAC-JOCHJYFZSA-N 430.460 3.983 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C)CC1 95793777 YOAYEAXGOAXKCR-QFIPXVFZSA-N 439.600 3.606 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)NC5CCCCC5)C[C@@H]34)cc2)c1 95797905 VDSDSBJSWYZWLS-KYPHJKQUSA-N 447.579 3.675 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95875240 BFAJUVPOTUOYBT-SDHOMARFSA-N 437.584 3.705 0 1 IHAF NS(=O)(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 96910269 VOULHARHCIQTLL-UHFFFAOYSA-N 440.091 3.748 0 1 IHAF C[C@H](Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116734589 HTLPVYXAOHAAIF-HNNXBMFYSA-N 439.487 3.644 0 1 IHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 169706519 ANSIRGLMUHWNPB-CGVCYLSUSA-N 444.507 3.937 0 1 IHAF CC[C@@H]1CN(c2nnc(Cc3ccccc3)c(C)c2C)CCN1c1cnc(C(C)=O)cn1 201145179 YZLNTKQPNGTLIH-OAQYLSRUSA-N 430.556 3.782 0 1 IHAF Cc1ccc(-c2noc(C3CC4(C3)OC[C@H](C)O4)n2)cc1NC(=O)c1cnc2ccccn12 206117146 BFENDVJZXZZBMZ-LCVZGFTISA-N 445.479 3.954 0 1 IHAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1CCc1ccc(Cl)c(F)c1 215935443 NOOAKNBOIMAWSA-UHFFFAOYSA-N 428.895 3.931 0 1 IHAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)cc2)o1 226121135 HEDYPYHSULZALW-UEKVPHQBSA-N 447.854 3.803 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4c(F)cccc4F)c23)CC1 473127393 WGEOSTJAAFWUKC-UHFFFAOYSA-N 448.473 3.753 0 1 IHAF COC(=O)c1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1OC 587114262 YGSNJEKOKJRDOI-HXUWFJFHSA-N 435.402 3.777 0 1 IHAF N[C@H](N=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154146 KLYAHUCSDVTGID-LJQANCHMSA-N 425.445 3.894 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1O[C@@H](C)C(=O)O)[C@@H](C2)C3=O 587420467 XBSXBNHHRSUMBY-IXODSKFBSA-N 433.254 3.798 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)CC2=O 587477431 REICGVOXYUDAAM-QVKFZJNVSA-N 443.544 3.796 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C(=O)c1cccc(C)n1)(c1ccc3ncnn3c1)CC2=O 587482654 JWBSNRLKNWVMPC-VWLOTQADSA-N 442.475 3.834 0 1 IHAF CCO/C=C(\C(=O)OCC)[C@]1(C(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558641 XTNKEFXUCMXSBH-GXUAMNQDSA-N 434.391 3.841 0 1 IHAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@H]3c3cnc(N4CCOCC4)s3)C2)cc1 962645918 YURVILOXMQRDGM-URXFXBBRSA-N 432.593 3.816 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963096046 FOHBZZGAIUKOCQ-LSCGWGKXSA-N 448.538 3.819 0 1 IHAF CN1CCc2cnn(C)c2[C@H]1c1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12 963956025 UHVXKEJJHKYMEA-GOSISDBHSA-N 446.349 3.893 0 1 IHAF O=C(NCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772580858 NEWIZHYVBXSAEC-UHFFFAOYSA-N 426.423 3.712 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(Cc3cccc(O)c3)[C@@H](CCc3ccccc3)C2)cc1 1857562253 CVLAEVQTVKVMTJ-QHCPKHFHSA-N 444.531 3.887 0 1 IHAF COc1cc(NC(=O)Nc2cc(Nc3cc(OC)cc(OC)c3)ncn2)cc(OC)c1 1857601544 LZWMLRKZBKQSLW-UHFFFAOYSA-N 425.445 3.899 0 1 IHAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCCc1ccccc1 1857606288 KTEFLUPCJVSYJR-UHFFFAOYSA-N 444.940 3.790 0 1 IHAF COC(=O)C[C@H](NC(=O)[C@]1(C)CCC[C@@H]2[C@H]3CCC(C(C)C)=CC3=CC[C@H]21)C(=O)OC 1857617433 YYJJWHRTVAEILB-AIBHGQCCSA-N 431.573 3.952 0 1 IHAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@H]1C 2356314206 RICZWJRTJRILCB-YNVURITCSA-N 447.595 3.589 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@H](C)[C@H]2[C@@]13C 2356680258 AXRHKMGTIFLTJG-HKPNJFCKSA-N 434.573 3.700 0 1 IHAF COc1ccc(CCNC(=O)[C@@H]2C[C@H]3Cn4c(nc5cc6ccccc6cc54)[C@@H]3N2C)cc1 13660809 JKBOMXWEKIOBAQ-KSNOWIBYSA-N 440.547 3.932 0 3 IHAF Cc1cccc(N(C)S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 20114097 AAFVAIAFRFTLCI-UHFFFAOYSA-N 449.370 3.882 0 1 IHAF CN(C)CCCOc1cc(C(=O)Nc2nc3c(s2)CCCC3)n(Cc2ccccc2)n1 26026591 YYEKMNOMCFANFZ-UHFFFAOYSA-N 439.585 3.850 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 43021564 SZIFJRXVCTUWCP-GGAORHGYSA-N 428.916 3.936 0 1 IHAF Cc1cc(NCCC(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 45168941 QPWGVCUWJIOZFR-UHFFFAOYSA-N 425.483 3.836 0 1 IHAF COc1ccc2cc3[n+](c4ccn(CCCN(C)C)c1c24)CCc1cc2c(cc1-3)OCO2 71342001 FECMOACOKWDEJR-UHFFFAOYSA-N 430.528 3.994 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccncc1 95893778 KHQCGPFIMREZJF-RJGXRXQPSA-N 436.462 3.741 0 1 IHAF COCC1(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 167314121 VMYBRMUYVXCTNN-UHFFFAOYSA-N 432.524 3.672 0 1 IHAF Cc1noc2ncc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)cc12 169708021 OJKKPPDAGNYHQN-UHFFFAOYSA-N 441.451 3.735 0 1 IHAF O=c1n(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)cc(O)n1CC(F)F 169729181 LVRIZDSXJGTRTQ-UHFFFAOYSA-N 428.483 3.717 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCOCC2)cc1Cl 201539400 KIDUAQWFRBMCOF-UHFFFAOYSA-N 436.892 3.705 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3cc(-c4ccccc4)on3)cc2Cl)CS1(=O)=O 208992936 AVWDUFMAWIGZRY-SFHVURJKSA-N 436.946 3.529 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(Cl)c3[nH]2)C(C)C)cc1 586933198 NKBYIECJIVLLIK-GOSISDBHSA-N 434.949 3.528 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3I)[nH]c2c1 587180524 TXRKMEIDFZCCMO-UHFFFAOYSA-N 442.278 3.637 0 1 IHAF CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529479 AVLAUQWQHVWRTR-JOCHJYFZSA-N 441.549 3.512 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2cnc(Br)cn12 587545351 QZJNOESSCFCZLJ-YLJYHZDGSA-N 438.237 3.900 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(COc2ccccc2OCC(=O)O)N1 587796532 UBBOVZIQOWOYAX-ODXCJYRJSA-N 438.293 3.880 0 1 IHAF COc1cc(OC)cc([C@]2(c3ccc(C)nc3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c1 963017630 BZWNWXQMYFBWGJ-QLXKLKPCSA-N 429.520 3.752 0 1 IHAF CCOC(=O)C[C@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181663 HACGFMRLABADSQ-XPTSAGLGSA-N 433.732 3.669 0 1 IHAF COCCN[C@@H]1CCc2c(sc3ncn(Cc4ccc(OC)c5ccccc45)c(=O)c23)C1 1772590207 AGIITNJNDUDGKH-QGZVFWFLSA-N 449.576 3.761 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C=C2[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H](C)CC[C@]2(C)[C@@]1(C)O 2356395234 NQANRPPWFHFUBN-LOFWRJNMSA-N 444.524 3.620 0 1 IHAF Cc1c(Cl)c(O)c(CC=C(CO)[C@H](O)C[C@]2(C)[C@@H](C)CCC(=O)[C@@H]2C)c(O)c1C=O 2356431824 HDMBFAOOJCPAHR-AXTQRRRRSA-N 438.948 3.726 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@H](C=Cc1csc(-c2csc([C@@H](C)CO)n2)n1)OC 2356498953 NNHQJGYIKGOYDM-ZENOOKHLSA-N 438.571 3.730 0 1 IHAF COc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1 15943051 QOTLILLZGIXDAG-UHFFFAOYSA-N 431.496 3.627 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1CCc1ccccc1 199206766 GWYWUYVNJWKASH-VWLOTQADSA-N 444.487 3.601 0 3 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccccc2F)C[C@H]1C 2459351 KTCWFIGYADCPLY-SNVBAGLBSA-N 427.295 3.687 0 1 IHAF COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 4238812 SNRWAIHELCSSPZ-LJQANCHMSA-N 448.454 3.973 0 1 IHAF CCCn1c(=O)c2[nH]c(-c3ccc(NC(=O)Cc4ccccc4)cc3)nc2n(CCC)c1=O 13559737 YZTAUIGUQDITSG-UHFFFAOYSA-N 445.523 3.555 0 1 IHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2Cc1ccccc1 28392372 JCBZYOVQPXNTJI-MHZLTWQESA-N 438.483 3.670 0 1 IHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)cccc2o1 36351875 QBCUHKWADQSBQG-UHFFFAOYSA-N 440.883 3.570 0 1 IHAF CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1 71420790 BAVKGRNZJHKGCG-RXVVDRJESA-N 447.574 3.712 0 1 IHAF CC(C)C[C@H](C(N)=O)N(Cc1cc(F)cc(F)c1)S(=O)(=O)c1ccc(Cl)cc1 95557199 DUANZBDFOGZFJZ-GOSISDBHSA-N 430.904 3.709 0 1 IHAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2cccc(F)c2)[C@@H]1CO 95878462 YAHMYUVSYAOHBK-AYOQOUSVSA-N 434.309 3.994 0 1 IHAF O=C1C[C@H](N2CCN(C3c4ccccc4-c4ccccc43)CC2)C(=O)N1Cc1ccccc1 103228376 LQAREJYXWYWJFC-VWLOTQADSA-N 437.543 3.702 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707375 SBUYPQCHQKNDLK-ZDUSSCGKSA-N 448.376 3.652 0 1 IHAF CSc1cn2c(-c3ccc(C(=O)NC4CC4)c(C)c3)cnc2c(NCC(C)(C)O)n1 200236744 KFHPWRRPBPUHBE-UHFFFAOYSA-N 425.558 3.502 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)[C@](CCCN1CCNCC1)(c1ccccc1)C(=O)N2 219446962 KFIVPTATRDZUEY-SANMLTNESA-N 430.552 3.882 0 1 IHAF CS(=O)(=O)c1ccccc1-c1cccc(OC[C@H](O)CN2CCc3ccccc3C2)c1 219761082 OSCMZYKWYWQXJO-JOCHJYFZSA-N 437.561 3.555 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(Cl)ncnc3[nH]1)C(=O)OC2 586914977 DNTLOKHKZYAGOF-ONNFQVAWSA-N 428.876 3.821 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4COc5ccccc5O4)[nH]c3c2)cc1 586919018 WFDRJBJUSYXQEF-NRFANRHFSA-N 437.477 3.885 0 1 IHAF Brc1nccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586970357 XSPJVIOVWAXIRT-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF N[C@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C[C@@H]1c1ccccc1F 587158903 YXWQGDXUWPWLPZ-ANRSDYALSA-N 428.636 3.697 0 1 IHAF Oc1nc(O)c(I)c(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)n1 587181812 DYAHHVNCRYAOEF-UHFFFAOYSA-N 446.204 3.828 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339829 ZWORSKRVUSATOH-GGAORHGYSA-N 444.455 3.969 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCC(C)CC4)cc1)[C@@H](C2)C3=O 587448473 JLYLKKLCHCDIGO-RDPSFJRHSA-N 441.549 3.779 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)O 587590746 AKPNHFREMLVRRY-RNXZCGPXSA-N 436.416 3.956 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755646 IMZCUNPUVJRSMN-LAJNKCICSA-N 446.320 3.816 0 1 IHAF CC(C)c1noc(-c2ccc(NC(=O)CCC[C@@H]3NC(=O)[C@H]4CCCC[C@@H]4N3)cc2)n1 618014561 CUSZAILGTVTFPT-FHWLQOOXSA-N 425.533 3.573 0 1 IHAF NS(=O)(=O)c1ccc(-c2nn3cc(-c4ccc(Br)cc4)nc3s2)cc1 1772589211 VTVUDNDNNXPDFV-UHFFFAOYSA-N 435.328 3.535 0 1 IHAF COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cnc(C(C)C)n4)cc3)c2cc1OC 1857647582 SIBOGWVYCXYYCF-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF C[C@@H](N=c1[nH]c(-c2cccc(C(F)(F)F)n2)nc(=N[C@H](C)C2CC2)[nH]1)c1ccccn1 1857656855 PVBOMIYGGWSXIY-CHWSQXEVSA-N 429.450 3.575 0 1 IHAF CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)CC1 1857746073 HSLNXEBSOHYORK-UHFFFAOYSA-N 444.461 3.578 0 1 IHAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@@H]2[C@H](C=CN3[C@H](C)[C@@H](O)CC[C@H]23)C1)CC(=O)O 2356775627 OXZVKVPDBITACL-KQNUMLBHSA-N 436.637 3.526 0 1 IHAF O=C(NCCCc1ccccc1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205207624 DGROQHLPENDHKX-UHFFFAOYSA-N 438.915 3.554 0 3 IHAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)[C@@H](C)C2 13734599 QIHRCLRHOQGSMR-AWEZNQCLSA-N 425.496 3.666 0 1 IHAF N=C(N)SCCOc1oc(=O)c2cc(NC(=O)NCc3ccccc3)ccc2c1Cl 28758784 QDLSVWFPBSGKKN-UHFFFAOYSA-N 446.916 3.774 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 40533186 ZPTFWAOJOHQVHT-ROKPMTFOSA-N 447.560 3.806 0 1 IHAF CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@@H](O)COc1ccc(Cl)cc1 40584804 OFKGGSVHXHMDDN-QGZVFWFLSA-N 430.888 3.829 0 1 IHAF COc1ccc([C@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SCC(=O)N32)cc1OC 49072588 DSIVEZODFHYZPD-VXKWHMMOSA-N 436.533 3.879 0 1 IHAF COc1cc(C(C)(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 73222564 XJQFLVIDXNPJKS-UHFFFAOYSA-N 432.586 3.958 0 1 IHAF COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1 95566355 SNXJWVZBVFIFMP-UHFFFAOYSA-N 431.496 3.577 0 1 IHAF COc1ccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@@H]3CO)cc1 95878608 RQZQZBODUVFKHC-DBVUQKKJSA-N 446.345 3.864 0 1 IHAF COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@@H](C[C@H]2O)C3(C)C)CC1 100640478 RWSAAPRZBRTHQG-SNYIIPAISA-N 431.598 3.573 0 1 IHAF CCOC(=O)[C@@H](C#N)[C@@H](c1cc2ccc(C)cc2n2nnnc12)P(=O)(OCC)OCC 140076700 KNSPDSPQDFTRJO-FUHWJXTLSA-N 445.416 3.596 0 1 IHAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CCCC4)cc(Nc4cccc(Cl)c4)nc23)N1 205040872 CSCUBDRFNYDEGI-PXNMLYILSA-N 437.891 3.661 0 1 IHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2(C)COC2)nc1C#N 219036523 NPEHNTAUOCNHRZ-UHFFFAOYSA-N 437.503 3.656 0 1 IHAF O=C(c1nc2sc(Cl)c(C3CC3)n2c1Cl)N1CCN(C2CCCC2)C(=O)C1 299852468 SNKOPVGWXGQDDY-UHFFFAOYSA-N 427.357 3.807 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299881087 NJOJMMKMAVBDLT-QPJICYPMSA-N 429.948 3.897 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(Br)c4[nH]3)c2)o1 586923442 LOBXAFWJBOYWGY-UHFFFAOYSA-N 447.314 3.912 0 1 IHAF CSc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586935256 CYZRIOFIHTVGLZ-FQEVSTJZSA-N 446.598 3.597 0 1 IHAF Cc1cc(Br)ccc1-n1cccc1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 586981460 PKWGSTKKLYYVLI-UHFFFAOYSA-N 431.315 3.739 0 1 IHAF O=C(O)c1cc(F)cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169687 HQDPMZNTJRTVSS-GOSISDBHSA-N 443.431 3.607 0 1 IHAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587434855 BIWTWQQPCOBNCN-OSWMTFESSA-N 445.512 3.534 0 1 IHAF C[C@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557350 MVYNJCRGGJSTPA-WIOPSUGQSA-N 434.467 3.818 0 1 IHAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606477 DCYYUNGERLAYHO-WIOPSUGQSA-N 448.427 3.931 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587730508 JCWUMGQAXQLFHT-CFMSYZGJSA-N 435.268 3.923 0 1 IHAF COc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc(OC)c1O 587784755 CTYNJDYKNAHHAO-UHFFFAOYSA-N 431.617 3.606 0 1 IHAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@H]1CC(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632485 UDPQNWCTUVETRA-TXBYWVTISA-N 431.485 3.606 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(c2cn(C)nc2C)c2ccsc2CCN1Cc1ccco1 962707885 PFELTIBUQLJXNL-XMMPIXPASA-N 449.580 4.000 0 1 IHAF CCOC(=O)c1ccnc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963191086 XMOMVSXVHZUCTC-HOTGVXAUSA-N 428.794 3.619 0 1 IHAF C=CC(=O)N1CCCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1 1772571387 MRDRJCNOZJGAOF-UHFFFAOYSA-N 441.491 3.681 0 1 IHAF O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1 1857561842 YWKPZAOKSXGNMZ-SFHVURJKSA-N 441.470 3.592 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356521933 RFZYDTSHASTECG-SAMGDNKOSA-N 446.628 3.801 0 1 IHAF Cc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1 12342326 ZWRXAOWBOJMUIG-UHFFFAOYSA-N 445.610 3.672 0 3 IHAF CCCCc1nn(CC2CC2)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1555162 ZPQUNKVDDNKQMS-UHFFFAOYSA-N 429.528 3.693 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@H]3CCCC[C@@H]3C)c21 2459224 NFKHHWAMAARPIB-WFASDCNBSA-N 429.380 3.605 0 1 IHAF CC(=O)O[C@@H]1[C@@H](CF)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 3827193 RYOLFVXMMUXDGW-KBUPBQIOSA-N 439.654 3.727 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049038 ZDMAAOKTSPQCGP-FNHZYXHNSA-N 435.293 3.567 0 1 IHAF CN(C)c1ccc(C(=O)N[C@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4)no3)N(C)C2)cc1 12490025 ZOYYGFHDZISDQU-HKUYNNGSSA-N 425.920 3.631 0 1 IHAF biogenic N=C(N)Nc1ccc(C(=O)Nc2cccc(S[C@@H](CC(=O)O)c3cccnc3)c2)cc1 13589306 LWSIRIQZIFRXQK-IBGZPJMESA-N 435.509 3.947 0 1 IHAF CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc(N)c1 27746128 VSCAXFHHZFYAIN-LOSJGSFVSA-N 429.564 3.667 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1coc3ccccc13)CC2 28007575 MGGBWBKGBQPBHX-UHFFFAOYSA-N 436.552 3.942 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82069234 ZQNGGUHIOXLZSB-IRLDBZIGSA-N 447.535 3.629 0 1 IHAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130319 GBSUBVXYYREWQR-KRWDZBQOSA-N 440.519 3.649 0 1 IHAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@H](C(C)C)N2 82206584 PVNZEQVVRQRKSQ-MRXNPFEDSA-N 425.360 3.883 0 1 IHAF COc1cc(C(=O)N2CC[C@H](Oc3ccccc3C(F)(F)F)C2)cnc1-n1cnc(C)c1 84619766 WCOLMDOUSOCQSZ-INIZCTEOSA-N 446.429 3.897 0 1 IHAF COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CCNCC4CC4)c3)nc2)cn1 84687608 RFWVLFDBTNGHQI-UHFFFAOYSA-N 438.553 3.669 0 1 IHAF Cc1nn(S(=O)(=O)c2ccc(F)c(NC3CCN(C)CC3)c2)c2ccc(Cl)cc12 95565999 PISUOCIYCAQPMO-UHFFFAOYSA-N 436.940 3.880 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95875320 QXOMSULLTMTKRP-QKDODKLFSA-N 428.580 3.877 0 1 IHAF COC(=O)[C@H]1[C@@H](c2cc(Br)c(OC)c(Br)c2)C[C@H]2CC[C@H]1N2C 101221521 UICRYLBIAKKZRL-FKGLVLAHSA-N 447.167 3.960 0 1 IHAF Cc1ccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254614 QVPVBEMEPZPYHR-QFIPXVFZSA-N 426.601 3.871 0 1 IHAF COCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)C)cc1)C1=C(O)c3ccccc3C1=N2 103529184 JYQXKTOHKQSMKE-IBGZPJMESA-N 443.503 3.855 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1[S@](C)(=N)=O 140048193 GKJRCQIJVHMRJB-RPHGYIDUSA-N 442.383 3.898 0 1 IHAF COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3cccc(F)c3)n2)cc1 145865366 AUPCQYKPIYIKMX-UHFFFAOYSA-N 428.427 3.982 0 1 IHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)N[C@H](c4ccccc4)C4CC4)cc23)c1 166797570 QCLYLXUASIKTNV-JOCHJYFZSA-N 446.532 3.758 0 1 IHAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1C1CC1 169335753 XBZGUMRHZRKIKL-IAGOWNOFSA-N 425.432 3.545 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 169346385 ZPTFWAOJOHQVHT-SKPFHBQLSA-N 447.560 3.806 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)OCCO)no2)cc1C#N 202704001 OJDLWBVBHUAJAL-HXUWFJFHSA-N 448.479 3.768 0 1 IHAF CC(C)=CCc1cc([C@H]2Oc3c(CCC(C)(C)O)c(O)cc(O)c3C(=O)[C@@H]2O)ccc1O 207455630 TTXHJBFFEOBUGM-XZOQPEGZSA-N 442.508 3.693 0 1 IHAF CCC(=O)O[C@H]1CC/C(C)=C\[C@]2(O)OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 238733647 WKGXOOPPELFFLY-OILIZZSKSA-N 446.540 3.905 0 1 IHAF COC(=O)[C@H]1C[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H]1c1cc(OC)c2c(c1)OCO2 238781979 ZQUCLQNHKUVQMD-GXZWQRSESA-N 430.453 3.510 0 1 IHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1 261168216 SIEQAYSHYKILTK-QAQDUYKDSA-N 443.559 3.674 0 1 IHAF CC(C)(C)OC(=O)N1CCN(c2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)CC1 473152463 UOFAVCXDGQFKLR-UHFFFAOYSA-N 430.896 3.837 0 1 IHAF COc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cc1Cl 586938063 UKAKFERSRDNQHR-CQSZACIVSA-N 425.963 3.998 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3nc(Br)c[nH]c-3n2)cc1 586948420 HYBYBPZULAHBMH-UHFFFAOYSA-N 444.314 3.843 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]2CCCC[C@H]21 586959432 KNXSZQUNQZYETR-YUTCNCBUSA-N 447.611 3.625 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(S)nc(S)nc3[nH]2)c1 587050943 SORSBSZZHIETHV-SREVYHEPSA-N 448.961 3.974 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cn2cncn2)(c2ccc(F)cc2F)N1 587726775 ZUKMIOIJNJUTNN-WLRWDXFRSA-N 437.263 3.936 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587757205 OAUYBIPEKCVUPC-PRWKNARSSA-N 438.341 3.977 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587796021 ZGNOFRIUIBSJHV-WIUDPPPLSA-N 429.289 3.711 0 1 IHAF Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccc(Cl)c4)c3n2)cn1 653714841 XYDQDGWKKMZIDL-UHFFFAOYSA-N 433.903 3.903 0 1 IHAF CCOC(=O)C[C@@]1(c2cccc(F)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627024 FCONSXBVCKMQBL-XLIONFOSSA-N 441.377 3.520 0 1 IHAF COC(=O)[C@@H]1CC(C)(C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962922922 RVUJJXNUUVWICX-WATLYSKOSA-N 439.508 3.978 0 1 IHAF [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)cc1C(F)(F)F 1772576962 DWAWYFTZRAUXKN-GOSISDBHSA-N 444.369 3.630 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NC[C@@H]1CCCO1)CC3 1772582568 UHVQPDPLEWEREQ-MOPGFXCFSA-N 446.576 3.680 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772656965 NBLQYQXPNVGMEC-RSDPBLMXSA-N 430.495 3.967 0 1 IHAF CN(C)CCCNC(=O)c1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1 1857752679 ZBAFXJXHSORURK-UHFFFAOYSA-N 441.535 3.677 0 1 IHAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4C5=C([C@H](O)[C@@H]4[C@@H]3CN2C1)[C@]1(C)CC[C@@H](O)C[C@H]1CC5 2356620782 FDIPAIOIWFYCSP-GKNMHGMISA-N 429.645 3.598 0 1 IHAF COc1ccccc1-n1c(O)cc(=O)nc1SCC(=O)Nc1cccc2ccccc12 101957510 RBMLRRNHCGWWOS-UHFFFAOYSA-N 433.489 3.831 0 3 IHAF Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)c(C)c1 26565450 NQMFSDCHKKCBGO-QFIPXVFZSA-N 426.582 3.898 0 1 IHAF CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O 71332650 USPKBVJAPGRDPR-UHFFFAOYSA-N 437.823 3.885 0 1 IHAF COc1c(OCCCCN2CCOCC2)cc2oc(-c3ccccc3)cc(=O)c2c1O 73220628 LPDFRNKWRSVFGF-UHFFFAOYSA-N 425.481 3.665 0 1 IHAF COc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@H](C)CN3)cc1 82211133 JQCYARXYGKNVRE-QGZVFWFLSA-N 442.519 3.819 0 1 IHAF Cc1cnc(Nc2cccc(O)c2C)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612998 FQAPIIUULVRVEI-OAQYLSRUSA-N 443.507 3.578 0 1 IHAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3CC2CCCC2)c1 95893718 RJDCFHZUFBFJNX-SGNDLWITSA-N 426.582 3.523 0 1 IHAF C/C=C(\C)C(=O)OC[C@@]12[C@@H](O)C[C@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1 95909379 OPIBUIPAAPHGEN-NHXGJHPPSA-N 432.557 3.722 0 1 IHAF biogenic,in-vitro C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 95909715 IUKLSMSEHKDIIP-XDBPFJOVSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(Cc1nnc(N)[nH]1)(C3)C2 101491183 XPZZGFYZXQKDHB-PIMQHPCXSA-N 443.979 3.752 0 1 IHAF C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4ncccc4Cl)nn23)C1 142968697 VZTFDJHUSZRUMV-CABCVRRESA-N 434.935 3.757 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4ccccn4n3)c2)c2cncnc21 169708017 BVSIAPGZYMPPJL-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3ccnn3C)cccc2cn1 207622305 XFDJSKUKGCTUDF-UHFFFAOYSA-N 443.507 3.858 0 1 IHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c2N)C1 586955628 QLWFEDZNHHNRRN-UHFFFAOYSA-N 442.488 3.742 0 1 IHAF NS(=O)(=O)c1ccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c2c1 587068656 WPCUVJRKQXVRBK-UHFFFAOYSA-N 439.884 3.976 0 1 IHAF COc1cc2c3c(c1)O[C@@](CCCCC1OCCO1)(CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587430873 WJCPDSDXMQPAEK-XDHUDOTRSA-N 447.528 3.639 0 1 IHAF O=C1C[C@]2(C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587518139 BOMKKRFSUDRTLZ-CPJSRVTESA-N 435.476 3.765 0 1 IHAF COC(=O)[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587519153 VMPVZKRKCWQTAG-KOSHJBKYSA-N 429.513 3.842 0 1 IHAF COC1CC(C)(C)N(CCOC(=O)Cc2c(C)[nH]c3c(C(=O)O)cccc23)C(C)(C)C1 587639369 TVUARPWVVJAZDD-UHFFFAOYSA-N 430.545 3.928 0 1 IHAF CCOc1ccc(-c2nn(C(=S)NCCSC)c(=O)c3ccccc23)cc1OCC 587670207 JAFFQDSTTMMIOE-UHFFFAOYSA-N 443.594 3.947 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)NCCNC(=O)OC(C)(C)C 587863385 YXMMBTWXHLCMOP-UHFFFAOYSA-N 428.411 3.660 0 1 IHAF COc1cccc([C@@H](C(=O)NC(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC 653847495 HRXRTPAKBUARMX-QHCPKHFHSA-N 449.551 3.768 0 1 IHAF COc1cc(OC)cc([C@]2(c3cccc(C)n3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962926525 PLUBRVZASNZUIC-SANMLTNESA-N 431.536 3.547 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@H]32)[C@@H]1C=COC(=O)C=C(C)C 2356562361 VKHACZXOCHJKOR-GEVMOELSSA-N 432.557 3.766 0 1 IHAF O=C(NCc1cccc(F)c1)c1ccc(N2C(=O)Cn3c(cc4sccc43)C2=O)cc1 8682835 PJQGNRUQBAELGP-UHFFFAOYSA-N 433.464 3.959 0 3 IHAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 4055157 INAKJWVVLPRSML-IFMALSPDSA-N 429.948 3.898 0 1 IHAF CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2 13588467 VTMJLOMESRVYBL-HKWRFOASSA-N 441.597 3.674 0 1 IHAF C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1NC(N)=O 28530559 SMUIBVXQXIDYSQ-FUVBFXSKSA-N 430.911 3.716 0 1 IHAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)[C@H](O)[C@H](C(C)(C)O)O5)c(=O)c3c2O)O1 36465064 VPGYLQVOIUEAJO-XZOQPEGZSA-N 436.460 3.915 0 1 IHAF biogenic CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc(C)c4ccccc34)CC2)c2ccccc21 49033179 KYKJGXCNYAPKHK-UHFFFAOYSA-N 442.563 3.848 0 1 IHAF Cc1ccc(Nc2c(-c3ccc(F)c(F)c3)nc3n2CCN(C(=O)C(C)(C)N)C3)cc1 72108961 KVXHLVNVPRQNRJ-UHFFFAOYSA-N 425.483 3.960 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n([C@@H]3CCSC3)c2cn1 169706732 JYKPIJBIXXIDKG-QGZVFWFLSA-N 431.569 3.811 0 1 IHAF CCS(=O)(=O)N[C@H]1CCCc2c(-c3cc4c(cc3Cl)N(C)C(=O)CC4)cncc21 205022483 GDFFFZVMFMXFKF-IBGZPJMESA-N 433.961 3.628 0 1 IHAF CN(C)C(=O)c1cc([C@H]2CCCN2c2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1 220899660 HLNKJARSTPLXJR-JOCHJYFZSA-N 447.535 3.673 0 1 IHAF O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2 221051291 LWXHAAFJSBPQID-XKQJLSEDSA-N 446.408 3.678 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3nc(Cl)c[nH]c-3n2)ccc1Cl 586964171 XDRJCLPTRMAROM-UHFFFAOYSA-N 434.312 3.743 0 1 IHAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c1 587155377 XVUJCXMIFORROP-UHFFFAOYSA-N 425.441 3.941 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(C(F)(F)F)cc1)C(O)O 587550668 VWYXVIWOGQFVFS-UTKZUKDTSA-N 432.350 3.579 0 1 IHAF CCOc1ccc(-c2nn(C(=O)Cn3cc(C)cn3)c(=O)c3ccccc23)cc1OCC 587670868 UULHMPXBDZPCKH-UHFFFAOYSA-N 432.480 3.706 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H](C)CN1C[C@H](C)O[C@H](C)C1 587863431 JHVXIULNOYFVMH-SOUVJXGZSA-N 425.451 3.963 0 1 IHAF CCOc1cc(C=O)c(OCC)n1-c1ccc(N2CCN(C)CC2)c(Br)c1 587936065 JWOMDYSTTIPPFH-UHFFFAOYSA-N 436.350 3.602 0 1 IHAF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(CO)ccc21 962760457 DZFQJIUVCRNCEC-XUZZJYLKSA-N 437.417 3.661 0 1 IHAF CC1=C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(C(=O)O)=CN1C1CC1 963186393 VEGSLOQMGHHPMZ-IFXJQAMLSA-N 442.821 3.503 0 1 IHAF COc1c(Br)cc(Cl)cc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963527574 PTOVPUQORGQLEZ-BBRMVZONSA-N 426.694 3.813 0 1 IHAF O=C(c1nn(Cc2ccccc2)c2c1C[C@H](NCCc1ccncc1)CC2)N1CCCCC1 1857575501 ZPJMFCCFWVLJLQ-HSZRJFAPSA-N 443.595 3.642 0 1 IHAF Cc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)nnn1Cc1ccc(C(F)(F)F)cc1 1857585524 OQKKTQASECBNCV-LBPRGKRZSA-N 432.402 3.843 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O 2356344486 AVROBGCULUIOHS-YDLBFBONSA-N 432.598 3.767 0 1 IHAF COc1cccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)c1 61943389 HJPOCDVXOUKSEQ-UHFFFAOYSA-N 431.496 3.577 0 3 IHAF CC(C)n1nnnc1[C@H]1c2ccccc2OCC(=O)N1Cc1cccc(C(F)(F)F)c1 203465624 VTSYANBDPQXDGX-LJQANCHMSA-N 431.418 3.783 0 3 IHAF Cc1cc(C)c(S(=O)(=O)NC2CCCCC2)cc1S(=O)(=O)NC1CCCCC1 6727220 YZMQMEOJQKQASH-UHFFFAOYSA-N 428.620 3.525 0 1 IHAF N=C(N)c1ccc2[nH]c(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)nc2c1 14955437 FXLFNEVHWHPROF-MRXNPFEDSA-N 444.447 3.529 0 1 IHAF CCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1 28010697 VCPKGFRGDDVSMP-XEDBTPMOSA-N 435.484 3.933 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 36222925 XLAGJGYXKBDIQM-CPOJDNELSA-N 432.571 3.809 0 1 IHAF NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 66100360 VLCQJPKCYCQUAO-QHCPKHFHSA-N 440.551 3.595 0 1 IHAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C(N)=O)cc1 72170863 SDCBHCVRLBVZQX-UHFFFAOYSA-N 449.251 3.865 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCCC3=CCCCC3)cs2)c1 82085645 XHIVUHFZSCVPQX-UHFFFAOYSA-N 443.569 3.906 0 1 IHAF O=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141066201 AFCOBTYVNFMKKX-MRXNPFEDSA-N 448.907 3.831 0 1 IHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cnn2)c1 169310073 GDYUSSFBUVJSFX-UHFFFAOYSA-N 437.308 3.861 0 1 IHAF CN1CCN(c2nccn3c(-c4cccc(NCc5ccccc5Cl)n4)cnc23)CC1 169701248 CJPJWYYMCBRNPM-UHFFFAOYSA-N 433.947 3.809 0 1 IHAF C[C@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)N1 221617912 FIVYBYGNDSMHNJ-YEJXKQKISA-N 446.448 3.864 0 1 IHAF N[C@@H]1CCCC[C@H]1NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473151582 QPLLDFRFUSGOMY-VXGBXAGGSA-N 445.367 3.920 0 1 IHAF Cc1cc(C)nc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-c2ncccn2)n1 473179076 GNXGACNEGHXILI-HGHGUNKESA-N 433.487 3.762 0 1 IHAF CCOC(=O)c1ccc2nc([C@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1 586975600 NTTNUFXIZITZFS-QGZVFWFLSA-N 434.290 3.567 0 1 IHAF N[C@H](N=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587007136 YEOXLIQBRJBXDS-GOSISDBHSA-N 438.285 3.926 0 1 IHAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413705 PIXVBKDSBCUHKV-QVKFZJNVSA-N 447.281 3.672 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1COC(C)=O)CC2=O 587474946 IMSIVXOMOFRANX-VOIUYBSRSA-N 447.528 3.869 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cn2cccnc2=O)(c2ccccc2)N1 587777057 YWRGKBYIQNPPNA-QKKBWIMNSA-N 428.305 3.623 0 1 IHAF CC(=O)N(C)[C@H]1CCOC2(CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)C1 618017016 SMHLTVDDKMWTPL-DEOSSOPVSA-N 435.568 3.843 0 1 IHAF O[C@@H](CN1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccc(C(F)(F)F)cc1 1772636719 WOSMSPVAZXEVGP-KRWDZBQOSA-N 430.434 3.537 0 1 IHAF Cc1ncn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)c1C 1857589977 VUDQEVYDOQKSDX-UHFFFAOYSA-N 429.484 3.568 0 1 IHAF CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=C[C@@H]1O 2356340236 KIGDQFBCIVWTLT-IXZRXWIRSA-N 437.580 3.749 0 1 IHAF CC(=O)OCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 2356522050 VJNHBXVQAPBFRK-RPBOFIJWSA-N 444.531 3.838 0 1 IHAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)[C@@H]3O 2356604053 OQECEDMGMJXABR-ZEFCFNLDSA-N 442.552 3.908 0 1 IHAF Cc1cc(C)c2nc(O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 8582475 FCMYNNFNLZEDLH-OHEPNIRZSA-N 436.560 3.544 0 1 IHAF COc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccco4)O3)CC2)c(OC)c1C 11882181 ISZUVGUDGGZIAJ-LJQANCHMSA-N 428.529 3.549 0 1 IHAF COc1ccccc1N1CCN(CCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 13586506 LRBVYKFKCTTYEH-JOCHJYFZSA-N 437.584 3.800 0 1 IHAF COc1cc(C[C@H]2COC[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14435687 ODMPKURRMRTBTB-ROUUACIJSA-N 432.513 3.786 0 1 IHAF biogenic CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@H]1CNCCO1 28881192 HSWOQTIYXJOYJD-MOPGFXCFSA-N 439.293 3.798 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1 49035106 NXPQBVTVDAZRRT-GOEBONIOSA-N 448.417 3.850 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3)c1 95798377 IFMNCQOXQVXLGN-AGILITTLSA-N 433.552 3.532 0 1 IHAF COc1cccc(CN2CC3(CN(CC4CC4)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95865645 LMUYUXGNYWRAEG-XMMPIXPASA-N 447.579 3.698 0 1 IHAF Fc1ccccc1Cn1cc(CSC(=S)N2CCN(Cc3ccccc3)CC2)nn1 96285688 RXBZIPVGIIQWGV-UHFFFAOYSA-N 441.601 3.801 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C/C=C/CF 101358275 YANGDSFZAMQEBP-QLRGPRRLSA-N 443.300 3.926 0 1 IHAF O=C1[C@H]2C(c3cn(-c4ccccc4)nc3-c3ccccc3)=NO[C@H]2C(=O)N1c1ccccc1 101811805 JFRUGQFTTBDOKA-XUZZJYLKSA-N 434.455 3.832 0 1 IHAF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1F)c1ccc(NS(C)(=O)=O)c(F)c1 145631597 OBMIOJUZVCDHQR-JTQLQIEISA-N 436.402 3.775 0 1 IHAF COc1ccc(C(=O)Nc2cccc(CN(C)c3ncnc4c(C(N)=O)cccc34)c2)cc1 167007501 HOYCAZAYAZDSGA-UHFFFAOYSA-N 441.491 3.626 0 1 IHAF O=C(Nc1ccc(O[C@@H]2CCN(C(=O)c3ccccc3)C2)cc1)N1Cc2ccncc2C1 167468957 DRJHPMAITJKHLT-HSZRJFAPSA-N 428.492 3.923 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1C3 169650628 FWXJBWSYMUZVRM-GIOGGLKRSA-N 428.525 3.580 0 1 IHAF CCC[C@@H]1CC(=O)N[C@@H](n2nc(C)cc2NC(=O)C2c3ccccc3Oc3ccccc32)N1 206202180 KUDZPYUDHHVNDB-CPJLOUKISA-N 445.523 3.802 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OC2CCC(C(F)(F)F)CC2)cc1F 216201606 VOPOAUSJCPSBHF-UHFFFAOYSA-N 446.850 3.515 0 1 IHAF CCOC1(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)c(F)c2)CC1 221674782 AQYCAWIUYRMHIB-PMUMKWKESA-N 430.480 3.520 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257545170 SRTGQBIWSBCVSM-IKABVNTKSA-N 448.644 3.735 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@@H](O)CC 299887491 YYGFOQOHKFONBZ-ONTRVFCTSA-N 434.895 3.857 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(Cl)[nH]c-3n2)C[C@@H](C)O1 586968978 RPGCPVLJGJGSBS-VXGBXAGGSA-N 441.948 3.807 0 1 IHAF Cc1cc(-c2nc3cc(C(=O)N(C)C)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125447 QLHJTLZVUOPBOM-UHFFFAOYSA-N 426.420 3.502 0 1 IHAF CCOC(=O)N1CC[C@@](C)(N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)C1 587517391 MLMOGZPYTKSSEP-XMMPIXPASA-N 426.557 3.986 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587727009 AYPOKLPPKAJYEN-WVDJIFEKSA-N 435.268 3.923 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587790966 DOCFECOCIUMADW-MPBGBICISA-N 440.320 3.793 0 1 IHAF CCN(c1ccc(-c2csc(/C(=C\c3ccccc3O)C(=O)O)n2)cc1)S(C)(=O)=O 587923328 MNNZLOSINZCNJQ-SFQUDFHCSA-N 444.534 3.927 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@]12N[C@@H](CC)Cc1c2[nH]c2ccccc12 962954015 XBLFJSUZLDVWAS-JCWFFFCVSA-N 431.536 3.509 0 1 IHAF CN[S@]1(O)C[C@@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)NC(=N)C1(C)C 1772608186 RXLGQBLPZKLQKA-FQEVSTJZSA-N 437.516 3.598 0 1 IHAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@H](O)C2)OC(C)=O)ccc1O 2356701159 WJSGLRDNWBZXQR-SRUXOGRHSA-N 436.545 3.918 0 1 IHAF COc1cccc(Nc2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4239072 HQGHYHCUUKCRHP-MRXNPFEDSA-N 435.509 3.846 0 1 IHAF O=C1OCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26293133 QKJLOTFQPVMUTF-FYYLOGMGSA-N 427.495 3.611 0 1 IHAF O=S(=O)(c1ccc(-n2cccn2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1 28103786 UQBVRNKSOWSPQR-UHFFFAOYSA-N 449.498 3.929 0 1 IHAF OCCN1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 53259609 FNRTVWHOJQPCST-UHFFFAOYSA-N 426.358 3.729 0 1 IHAF c1cncc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)c1 64436453 QKYBNRACKLQSIG-UHFFFAOYSA-N 440.507 3.877 0 1 IHAF CN(C(=O)[C@@]1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1 66252112 UILSBGCHDOPRQV-DWXRJYCRSA-N 449.526 3.944 0 1 IHAF COC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72172008 OOZYOYDRTHOCKV-FQEVSTJZSA-N 436.464 3.695 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CC[C@@H]2CCCN2C)cc1 82177897 QUBGYYJHHOUFSH-IBGZPJMESA-N 436.560 3.832 0 1 IHAF COc1cc(-c2nc(N3CCCC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82216670 VOLFZKPSIKCYET-UHFFFAOYSA-N 448.523 3.700 0 1 IHAF COCCOc1ccn2c(-c3ccc4cccc(OCC5CCNCC5)c4n3)cnc2c1 103240610 GQNJNGOQHBAXOL-UHFFFAOYSA-N 432.524 3.953 0 1 IHAF Nc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ncn1 103241241 AJZWAJMSRCINJV-UHFFFAOYSA-N 435.390 3.533 0 1 IHAF CC(=O)O[C@@H]1C[C@]2(C)C=CC[C@@]34[C@@H](O)CCC(C)(C)[C@]13C=CO[C@@]42CCC1=CC(=O)OC1 103573774 UPWHPXWDXJPLIO-LFPMNLAXSA-N 442.552 3.988 0 1 IHAF biogenic,in-vitro COc1ccc(COc2ccc3c(c2)[C@@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)cc1 142197117 TYMFIWMJHWGYMN-VZTJNBFISA-N 437.540 3.750 0 1 IHAF COc1cnc2c(NCc3nnc4ccc(-c5ccc6ncsc6c5)nn34)ccnc2c1 167689604 VUWKOBLHTJSRJR-UHFFFAOYSA-N 440.492 3.965 0 1 IHAF CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3nccnc3-4)cc2)C1 169703893 HRJCVLMOEVIMPA-UHFFFAOYSA-N 425.492 3.723 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCN[C@@H](C)C3)n2)on1 203006437 ASRZIZJZTPSJOK-HNNXBMFYSA-N 439.568 3.588 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(F)F)c3Cl)C2)cc1 261179739 VUOVBMIQPVXESA-BLLLJJGKSA-N 440.878 3.629 0 1 IHAF CN(C)CCOc1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002812 HGNTVPSMCPUHJB-CYBMUJFWSA-N 444.329 3.901 0 1 IHAF CCOC(=O)C[C@]1(c2[nH]c(C)c(C(=O)OCC)c2C)CC(=O)c2cc(C)cc(N)c2O1 587396795 PHMHCCVGIGYLKW-QHCPKHFHSA-N 428.485 3.513 0 1 IHAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2cc(C)cc(N)c2O1 587401327 WESKRIDDJXFRNG-DEOSSOPVSA-N 443.496 3.807 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767793 JQAJLPIPRAZBST-DQZQJPPISA-N 445.332 3.938 0 1 IHAF COC(=O)[C@H](C)C[C@@H](C(C)=O)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960541 VFEJUKNQOGBCMC-IBZMOEQTSA-N 441.490 3.976 0 1 IHAF CCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COC(C)=O 962983017 YHUTVLPPUAFRLF-OXJNMPFZSA-N 439.842 3.768 0 1 IHAF COc1ccc2nc(Nc3ccnc(Nc4ccc(S(C)(=O)=O)cc4)n3)sc2c1 1857572291 DLHXTGNSDRZBSL-UHFFFAOYSA-N 427.511 3.986 0 1 IHAF CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1 1857582439 MUONIRNLLGRCTP-GOSISDBHSA-N 425.508 3.642 0 1 IHAF Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1 1857610456 KGEIWNCNCCZYPE-UHFFFAOYSA-N 439.519 3.719 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccncc4)nn3)cc2)c1C(F)(F)F 1857645015 UYHABYJXTJQGKU-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF CSc1cccc(NC(=O)N2CCC[C@@H](CNS(=O)(=O)Cc3ccccc3)C2)c1 12074304 NAFYMMWUKKYCGJ-SFHVURJKSA-N 433.599 3.772 0 3 IHAF COCc1ccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1 12297459 FSBWVDINLKOCGY-OAQYLSRUSA-N 436.512 3.862 0 3 IHAF O=C(N[C@@H](c1ccccc1)c1cnccn1)C1CCN(CCCOc2ccccc2)CC1 61929274 RBQKIFQPKGNRMW-VWLOTQADSA-N 430.552 3.863 0 3 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 4206248 OHCAQVYFNSBUJF-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CSc1cccc(F)c1 13805735 YTZPMGSDIYCPCW-LELZANKISA-N 428.566 3.842 0 1 IHAF CCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 26771544 ORDXMSHQXHTAPL-PXDATVDWSA-N 447.535 3.670 0 1 IHAF biogenic CCOC(=O)C[C@@]1(C)C(=O)CC[C@@]2(C)c3cc(OC(C)=O)c(OC(C)=O)cc3CC[C@H]12 27187740 UYGKNVZCOVWPHH-NKKJXINNSA-N 430.497 3.680 0 1 IHAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1 45317713 QNUIHSIMDHLYHT-FQEVSTJZSA-N 429.480 3.535 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 95555151 GJOKBHBAUQVYFQ-UWJYYQICSA-N 427.545 3.695 0 1 IHAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95893994 OFPKGZSVQCTKNW-ZLNRFVROSA-N 434.442 3.594 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@]4(C)O)[C@@]3(C)[C@H](O)C[C@@H]12 96923585 ICZJCUYQFKPVHU-HCEFRSPFSA-N 432.601 3.951 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1cccc(Cl)c1)[C@H](N)CC2 142516949 HDGHIKMXIKEDJC-FGZHOGPDSA-N 437.005 3.648 0 1 IHAF CSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3[C@H]2c2cccnc2OCCO)cc1 169696803 DFXLELIWAPYXSN-LJQANCHMSA-N 438.553 3.945 0 1 IHAF N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1F 169706488 QQRNXNZMTIFVNK-BXUZGUMPSA-N 433.459 3.611 0 1 IHAF Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)C[C@@H]2c2ccc3c(c2)OCCO3)cc1 299838201 MEVLONRWNXJOFR-OAHLLOKOSA-N 426.416 3.820 0 1 IHAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586994565 WNTALQKWOMMNJT-UHFFFAOYSA-N 447.516 3.677 0 1 IHAF COC(=O)c1ccc2nc(CCn3ncc4cc(Br)ccc43)[nH]c2c1OC 587004068 ZPWSIHUKNTZXHG-UHFFFAOYSA-N 429.274 3.713 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567362 GYVXBBQRQYFBDQ-RDPSFJRHSA-N 436.391 3.521 0 1 IHAF Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(CC[C@H]4CC[C@@H](N)CC4)n23)cc1 957933608 YDDODRVJSMOFBA-HDICACEKSA-N 437.569 3.680 0 1 IHAF CCOP(=O)(OCC)c1ccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962705850 FNPIFOPSQALNAI-WMLDXEAASA-N 431.347 3.906 0 1 IHAF COc1ccc(Cl)c2c1CCN[C@]2(C)c1cc(Br)ccc1OCC(=O)O 963260821 ZSHLYWTXJQIJCN-LJQANCHMSA-N 440.721 3.984 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NC[C@H]1CCCO1)CC3 1772582570 UHVQPDPLEWEREQ-RBUKOAKNSA-N 446.576 3.680 0 1 IHAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)NC2CCCCC2)C(C)C)cc(OC)c1OC 1772646667 WUNXVBQYESIHHH-VDZCTEQFSA-N 449.617 3.621 0 1 IHAF Cc1ccc([C@@H]2C[C@@H](SCCc3ccccc3)[C@H](C(=O)O)CN2S(C)(=O)=O)cc1 1857583656 PCJVCLWBVPHRRF-QHAWAJNXSA-N 433.595 3.747 0 1 IHAF CNC(=O)c1cccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)n1 1857761507 XDVASEGAPAKNCG-UHFFFAOYSA-N 426.492 3.760 0 1 IHAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N2CCCc3ccccc3C2)n1 1857764985 KVUILNJXIUZXOF-UHFFFAOYSA-N 437.372 3.776 0 1 IHAF CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@]21C 2356414949 WDMZYMXHTUAMGR-YKQCIEQSSA-N 446.584 3.846 0 1 IHAF O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 15080585 FYILZDVLNOHWES-INIZCTEOSA-N 430.434 3.532 0 3 IHAF Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCc1ccc(O)cc1 95601651 QMNJUMWHJCRTNQ-HSZRJFAPSA-N 425.492 3.773 0 3 IHAF COc1ccc(-c2noc(-c3cccc4ccccc34)c2C(=O)NCCOCCO)cc1 2480955 DONFRMSCNXPIIR-UHFFFAOYSA-N 432.476 3.909 0 1 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCN1CCOCC1 4213480 XXPDWDKGLWQLRL-GOTSBHOMSA-N 431.577 3.548 0 1 IHAF COC(=O)[C@@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@@H]2CC[C@H]1N2C 16958544 CBJOUDDJDVEZLS-WOZUAGRISA-N 427.928 3.737 0 1 IHAF O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20377642 MPGDFYDVOGUEMQ-NRFANRHFSA-N 449.507 3.902 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755594 QLVPIBHXPCSQDU-OUJGAGHGSA-N 447.597 3.917 0 1 IHAF NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12 72126295 SHSWWKAPCSHSHG-QGZVFWFLSA-N 441.417 3.607 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069171 PZXJZFAPFMIMMM-LEWJYISDSA-N 449.576 3.789 0 1 IHAF O=C(c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccco1)N1CCOCC1 82142230 XGXVNJRNCKYZEN-UHFFFAOYSA-N 432.402 3.840 0 1 IHAF Cc1c(C(=O)NC2CCN(C)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118819351 PCHFQIOJBGEPPG-UHFFFAOYSA-N 440.573 3.750 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCCF)[C@@H](c1ccc(I)cc1)C2 169341681 ZGXAYJRDGRNZLT-VQHPVUNQSA-N 431.289 3.760 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(/C=C\[123I])cc2)C[C@@H]2CC[C@H]1N2 169367846 RXBAZUHMGOEBGO-YNGJTPAYSA-N 425.275 3.829 0 1 IHAF Nc1ccc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CO)CC3)cc2F)cn1 224738006 SOYQJYISEIXSMC-UHFFFAOYSA-N 441.528 3.530 0 1 IHAF O=C(N[C@@H](c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 587225411 WEZSNWOASXZOSD-DEOSSOPVSA-N 426.520 3.915 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339947 RGTBREVQRLOQKR-DHLKQENFSA-N 449.434 3.703 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607128 KQQDFCRGAYKJNY-NFBKMPQASA-N 440.473 3.515 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)N[C@H](C)Cc2cc(Br)c(F)cc21 587773768 JJYFNUXWXBQLBV-GTJPDFRWSA-N 446.320 3.885 0 1 IHAF O[C@@H]1CCN(c2nc(N3[C@H]4CC[C@H]3COC4)c3c(-c4ccccc4Cl)csc3n2)C1 653767477 FONBDYDZHOQSCV-SOUVJXGZSA-N 442.972 3.950 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@H](c1sccc1C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625194 GZFXZMJVOWGOOR-IRXDYDNUSA-N 445.493 3.985 0 1 IHAF CCOC(=O)[C@@]1(c2cccs2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962917718 GGKLSPPGVIADFC-WMZHIEFXSA-N 439.489 3.652 0 1 IHAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3ccc(-n4cccn4)cc3)c2C2CC2)C1 1772621849 BIXCOFSPHQTSIA-UHFFFAOYSA-N 446.555 3.641 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1857540235 CKDAUWLSGDDWBI-QTEQDKRBSA-N 440.436 3.991 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1cc(C)ccc1F 1857546868 DQGZKZJVVPCTIM-UHFFFAOYSA-N 447.470 3.501 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C5CCC5)CC4)cc3)sc2n1 1857611989 NNHDNSRIDJKLKQ-UHFFFAOYSA-N 449.624 3.834 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288614 HZXNPMVETIJGJT-IMSXRSKXSA-N 441.597 3.831 0 1 IHAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CC1(n2cccc2)CCSCC1 2356738251 ADJBAAZSUSNEPR-FGZHOGPDSA-N 433.662 3.840 0 1 IHAF O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)NCC1CCC(C(=O)O)CC1 2398812 ZTDFTQFFTKHPSX-UHFFFAOYSA-N 447.915 3.711 0 3 IHAF O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(Cc2ccccc2)CCC1=O 8680074 MULQLVQQSDVAGA-UHFFFAOYSA-N 435.446 3.988 0 3 IHAF CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)C2CCCC2)CC1 36387262 RXGLOPPZDPSLRP-NRFANRHFSA-N 425.573 3.895 0 3 IHAF C[C@@H]1CC(=O)Nc2ccc(Cl)cc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 1630709 VIDKORWVZTYDMJ-QGZVFWFLSA-N 435.012 3.848 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1OC 1864445 HOISEOWKLJCISD-ZEQRLZLVSA-N 443.499 3.898 0 1 IHAF O=C(NC1CC1)c1cccc(-c2cccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc23)c1 3928206 ZDVMYDFAYIRLLZ-QFIPXVFZSA-N 429.520 3.816 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4050925 WQQFHRXAPMTGBN-FBILRYNDSA-N 444.531 3.897 0 1 IHAF Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@@H](CC(=O)O)C(=O)O 40892109 XLRNOBHCDGERDN-IBGZPJMESA-N 449.463 3.758 0 1 IHAF CNCCNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1 45189543 CSPDXERJCHGZEB-QUCCMNQESA-N 431.367 3.722 0 1 IHAF O=c1[nH]c2cccc(CN3CCN(C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45253069 JFISKFBDHYUNMB-INIZCTEOSA-N 434.515 3.664 0 1 IHAF C[C@@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1 66259848 MLWMWKMYRSHCPJ-GOSISDBHSA-N 449.576 3.762 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224861 QLVPIBHXPCSQDU-DARKYYSBSA-N 447.597 3.917 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccc(C)c2)cc1 100106215 INRZNMKSBBQPFE-BRTYFSMRSA-N 434.561 3.799 0 1 IHAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4Cl)C3)n2)c1 118583951 SJRWENCUQZPHBO-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cnn(-c2cccc(OC(F)F)c2)c1 149933619 AYSYQXMTYDSFRX-LJQANCHMSA-N 432.402 3.526 0 1 IHAF O=C1CC[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707088 BGZNYEODXZATJK-HNNXBMFYSA-N 444.413 3.903 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 203675046 FNQOKYKRWVXCIL-ZHRRBRCNSA-N 440.482 3.577 0 1 IHAF C[C@]1(O)CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccn[nH]2)C1 224372744 JVOJDDPNCSLEDA-FQEVSTJZSA-N 447.417 3.584 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@H]2CC=C(Cl)CC2)cc1F 225251036 XJAGJBMHGKSUFR-ZDUSSCGKSA-N 442.940 3.685 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34[C@H](O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238743263 FGQIJSAXSCUKQK-CRTFRHJFSA-N 440.492 3.548 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc12 587037240 GNQQKODRFORGOO-ZCFIWIBFSA-N 443.842 3.724 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)c1 587259627 GEEFODYROZQRSJ-LBPRGKRZSA-N 427.224 3.686 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1F)(C1CCN(C(C)=O)CC1)[C@@H](C2)C3=O 587428204 XVORQIBJVGPPAO-YADARESESA-N 427.447 3.875 0 1 IHAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587558295 WHMQOTDINIJGEV-IERDGZPVSA-N 433.407 3.979 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587796024 ZGNOFRIUIBSJHV-WSVYEEACSA-N 429.289 3.711 0 1 IHAF CNS(=O)(=O)c1ccc(NC2C3CC4CC(C3)CC2C4)c(NCc2ccncc2)c1 653747685 LDVACTCODZGRJV-UHFFFAOYSA-N 426.586 3.838 0 1 IHAF C[C@]1(CC(=O)N[C@@H]2CCc3ccccc32)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995835 PCZNQFIZWGTPAM-HYFFOGBASA-N 434.870 3.626 0 1 IHAF CC[C@H](O)c1c[nH]c([C@]2(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963472157 PCDPZOLWHRMLQI-LXIYXOSZSA-N 447.746 3.685 0 1 IHAF CN(C)C(=O)c1cccc(-c2ncccc2C[C@H](c2ccnc(N)n2)c2cccnc2F)c1 1772579443 UEIZNZXTHCTNBI-FQEVSTJZSA-N 442.498 3.731 0 1 IHAF CN(CC(=O)NC1CC1)C(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772598078 RXPLEZIQHJWSQH-UHFFFAOYSA-N 426.423 3.710 0 1 IHAF CCN1C[C@@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CC1=O 1772640355 QWVHTZXEQKODDC-HNNXBMFYSA-N 426.423 3.710 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 2356521931 RFZYDTSHASTECG-OHZOOTNQSA-N 446.628 3.801 0 1 IHAF COCCCN1CC(=O)N2C[C@@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127547 MPBMZTAOQVLGGE-RXFWQSSRSA-N 431.536 3.544 0 1 IHAF biogenic CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076081 KLWIUETVKGBYKV-LSQMVHIFSA-N 429.520 3.694 0 1 IHAF C[C@H](CN(C)C)Cn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 27326252 ONUPJWZPUKHDKJ-CQSZACIVSA-N 444.366 3.890 0 1 IHAF COC(CN[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1)OC 28124974 FUXZKJRJNUZTKJ-PXDATVDWSA-N 434.492 3.703 0 1 IHAF c1ccn2c([C@@H]3CN4CCC[C@@H]4c4cc(OCCCN5CCOCC5)ccc43)cnc2c1 28903575 ZQTMZQQRQHGNJG-DNQXCXABSA-N 432.568 3.718 0 1 IHAF C[C@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 40423989 FPFNMMWHYYWULG-AWEZNQCLSA-N 427.353 3.630 0 1 IHAF CCOC(=O)c1cn(CC)c2cc(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc2c1=O 45169174 HNQRWYWBWHIOMP-INIZCTEOSA-N 430.501 3.586 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(C2CCN(C)CC2)c2sccc23)c1 53314606 RLYQIEILBIMMSQ-UHFFFAOYSA-N 441.582 3.598 0 1 IHAF Cc1cc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCN(C)CC2)n1 84732249 VIABYINYYZWVRL-UHFFFAOYSA-N 425.968 3.653 0 1 IHAF O=C(c1cc2c(c(-c3cccc(Br)c3)n1)[C@@H](CCO)NC2)N1CCCCC1 95665281 IPOSERDFJNUXSE-QGZVFWFLSA-N 430.346 3.664 0 1 IHAF Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6C=C[C@H](C6)[C@H]5C4=O)CC3)cccc12 101272458 YRGQAVAKRGMMAR-YVYRYSHUSA-N 429.520 3.848 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4F)C3)c2F)c1 118578513 YRZDDCDBFIWSFE-UHFFFAOYSA-N 445.857 3.779 0 1 IHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccncc1F 203333900 XOAROKCNONOQLY-KRWDZBQOSA-N 429.835 3.891 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2ccc(Cl)cc2)cc1 299856028 BNQPICHOIGSHMZ-KNQAVFIVSA-N 439.924 3.962 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)c2c1 504047441 IIQOLWFLRVBOEA-VTYCZDITSA-N 438.568 3.836 0 1 IHAF biogenic CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1C 587166286 WTDGBCCCESCDPY-UHFFFAOYSA-N 442.882 3.706 0 1 IHAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(C2CC2)n1 587232393 SPOGERSEWOIAQP-UHFFFAOYSA-N 435.484 3.858 0 1 IHAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(Br)c(O)c2[nH]1 587258883 FUIQHHBEVRGACY-AWEZNQCLSA-N 433.306 3.737 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(-c4cc(OC)ccc4OC)nc4ncccn14)[C@@H](C2)C3=O 587435471 HNUQSRSIQJVARB-BXKMTCNYSA-N 443.459 3.911 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1cc(C(=O)O)n(C)c1)(c1ccccc1C(=O)O)CC2=O 587471821 VSTDVEJFYWLGIK-RUZDIDTESA-N 449.459 3.989 0 1 IHAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)c3c(F)cccc3C[C@@H]3CCCN32)CC1 963100954 LFCJRUVEABWFML-GBXCKJPGSA-N 428.983 3.951 0 1 IHAF Cc1cccc2c1[C@](C)(C[C@H]1CCCC(=O)N1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862972 LJVICYQTLSARIL-GGUMNFRJSA-N 430.545 3.906 0 1 IHAF Cn1cncc1[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857769280 CXIHYRCLQUIVJD-ROUUACIJSA-N 428.872 3.899 0 1 IHAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760341 ATJMZKLFMUMBLW-AZUAARDMSA-N 429.561 3.735 0 1 IHAF COc1ccc(-n2ncc3c(SCC(=O)N4c5ccccc5C[C@@H]4C)ncnc32)cc1 1346566 HCKDXWVTGCESGT-HNNXBMFYSA-N 431.521 3.894 0 1 IHAF O=C(Nc1nnc(-c2ccccc2)o1)[C@@H](SC(=S)N1CCOCC1)c1ccccc1 1658296 CMVGELONSMNLBS-KRWDZBQOSA-N 440.550 3.767 0 1 IHAF COc1ccccc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCCN1CCCC1=O 2478475 ACXRUUCCLUEKBX-UHFFFAOYSA-N 437.471 3.899 0 1 IHAF CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C)o4)c(C(C)C)c23)c(F)cc1F 13645303 DSBPVMDUESDKNK-UHFFFAOYSA-N 443.414 3.524 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26720924 UIVKNRTZXOCUIF-AVTWCMNWSA-N 448.412 3.546 0 1 IHAF COc1cccc2[nH]cc([C@H]3CC(C(F)(F)F)=NN3c3ccc(S(N)(=O)=O)cc3)c12 29061265 TTZOLICNMMLGGH-OAHLLOKOSA-N 438.431 3.694 0 1 IHAF COc1ccc(Nc2nccc(N3CC[C@@H](NC(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1 45188073 OTWOJCBDPHRNTE-HXUWFJFHSA-N 446.511 3.832 0 1 IHAF NCc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(CN)c1 66102064 MAJZBHXGPRNRPK-XMMPIXPASA-N 426.568 3.955 0 1 IHAF COc1ccccc1N1CCN(C[C@H](F)CCNC(=O)c2cc3ccccc3o2)CC1 71318637 VGOPWFPTLSPLJJ-LJQANCHMSA-N 425.504 3.722 0 1 IHAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H]3COC[C@@H]32)cc(OC)c1OC 85692569 ACOTVOLTWBSZAM-GUXCAODWSA-N 430.497 3.689 0 1 IHAF biogenic C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@@H]23)cc1 95875423 SSDINZVWFGXAQN-MZLVIGTRSA-N 440.609 3.642 0 1 IHAF CC(C)=CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@@]1(C)O[C@H]1[C@@H](O)[C@@H]1C(C)(C)CCC(=O)[C@]12C 95914312 XNBKYMZRNPITHX-RNOXGXGDSA-N 434.573 3.737 0 1 IHAF biogenic,in-vitro C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 135635630 IWRHKMTUIIDCDO-FHSZOFNGSA-N 448.644 3.880 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 169359533 UIVKNRTZXOCUIF-JKBIYVBZSA-N 448.412 3.546 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707070 RWEPYHXXKILURJ-CYBMUJFWSA-N 448.376 3.652 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 586947033 RHXMUVMNJLXXRF-CYBMUJFWSA-N 441.431 3.586 0 1 IHAF N=C(N)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955518 ZPCYYFSBFFGHCL-UHFFFAOYSA-N 433.537 3.568 0 1 IHAF CCOC(=O)C[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345610 GAWFAIJSWHTTJE-ZHRMCQFGSA-N 444.455 3.781 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cc(Cl)ccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424172 XRJSLQODSHXSIL-SPLOXXLWSA-N 435.259 3.777 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N4CCCCC4)cc1)[C@@H](C2)C3=O 587451517 YXTNAQTXOONXFW-WMZHIEFXSA-N 427.522 3.533 0 1 IHAF C[C@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554506 DNWUJOQFQOMRGV-SIKLNZKXSA-N 428.437 3.812 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587767165 QSSBNEZCWXQKFH-JLCFBVMHSA-N 446.364 3.880 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587840886 NYAZQAAVKRECDF-ADLMAVQZSA-N 439.350 3.534 0 1 IHAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)c(F)c2)CC1 653795642 KWMXASTVSDDJLY-UHFFFAOYSA-N 438.540 3.910 0 1 IHAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@]2(c3cc(OC)ccc3CCN2C(C)C)c2ccccc21 962096536 YLKCQENBIKUSST-AZGAKELHSA-N 446.551 3.784 0 1 IHAF O=C1c2ccccc2[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(CO)ccc21 962760455 DZFQJIUVCRNCEC-QPPBQGQZSA-N 437.417 3.661 0 1 IHAF Cc1cccc2c1C1(CC(C(=O)NC3CC3)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841236 KBLTVCCLZINZME-COYKAVQBSA-N 428.529 3.515 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCOCC2)c(-c2cnccn2)c1 1772604687 RMJXXLRKZVBMSZ-UHFFFAOYSA-N 445.401 3.526 0 1 IHAF N=c1nc(-c2c(F)cccc2CO)[nH]c(=NCCCc2ccc(Oc3ccccc3)cc2)[nH]1 1857549809 LAIOHSSSQINBTC-UHFFFAOYSA-N 445.498 3.841 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@@](C)(O)CC[C@@H]21)CN(CCO)C3=O 2356804328 ABUXPUHILMSEAW-QGKWMKTISA-N 427.541 3.538 0 1 IHAF CCN(CC)CCCN(c1cc(OC)cc2nccnc12)S(=O)(=O)c1ccc(C)cc1 1593223 ZTPYPAVVDJXCNJ-UHFFFAOYSA-N 442.585 3.874 0 1 IHAF COc1cnc(C[S@](=O)c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC 13452019 ROBZKKFPBNDEBB-GDLZYMKVSA-N 429.420 3.532 0 1 IHAF COc1ccc(-c2c(C(=O)O)[nH]c(C(=O)O)c2-c2ccc(OC)c(OC)c2)cc1OC 13587803 MVQHJMRXUZQUSA-UHFFFAOYSA-N 427.409 3.780 0 1 IHAF CN(C)C[C@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964976 RQPHHSMTRPXWJL-CRAIPNDOSA-N 446.544 3.869 0 1 IHAF O=C(Nc1nccs1)[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 20416175 NJSROVSEJSMXJZ-QGZVFWFLSA-N 446.536 3.610 0 1 IHAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 26945687 DOTYNYOUUZXEMK-AOHZBQACSA-N 426.520 3.841 0 1 IHAF CCc1nn(-c2cccc(F)c2)c2nc(Oc3ccc4c(O)cc(=O)oc4c3)nc(N)c12 27902509 VGPDKZSKSBWHBC-UHFFFAOYSA-N 433.399 3.704 0 1 IHAF O=C(NCC1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2 36330677 CQIDMTXTVVPATC-UHFFFAOYSA-N 439.556 3.505 0 1 IHAF COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Oc3ccccc3)cc12 43011299 DFFWKHICDYZRJS-UHFFFAOYSA-N 442.431 3.674 0 1 IHAF O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176765 FCPAQYVBGTWYRV-AYOQOUSVSA-N 442.878 3.516 0 1 IHAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 82074461 ZVGSFAUMGRPKMP-NRFANRHFSA-N 435.524 3.882 0 1 IHAF COc1ccccc1CCNc1nc(NC[C@H]2CCCO2)c2cc(OC)c(OC)cc2n1 82119797 UOCAOKFXEJQMBD-QGZVFWFLSA-N 438.528 3.901 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccsc1)[C@@H](c1ccccc1)CN2 82208683 SAGIDWKNGVGOJW-HXUWFJFHSA-N 430.533 3.747 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3)c1 95869230 LBULLCHVNRWRFY-IEZKXTBUSA-N 447.579 3.922 0 1 IHAF Nc1nc2c(OC[C@@H](O)CN3CCC4(CC3)Cc3cc(Cl)ccc3O4)cccc2s1 103235630 WZHDJJWUENEWGM-INIZCTEOSA-N 445.972 3.741 0 1 IHAF O=C1N[C@@H]2[C@@H](NCc3ccc(Cl)cc3)CCC[C@H]2N(Cc2ccc(Cl)cc2)C1=O 169325646 FJGBENDAQCPFRL-XUVXKRRUSA-N 432.351 3.531 0 1 IHAF COc1cc(-c2nncn2C)ccc1Nc1ncc2c(C)cnc(NCC(C)(C)OC)c2n1 224092148 FIVXWMREYZACJT-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 254134303 MXFMDXNMFBQMSA-IYARVYRRSA-N 448.523 3.697 0 1 IHAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1 586940246 XZVKJWYPLMWJQV-QMMMGPOBSA-N 433.843 3.769 0 1 IHAF Cc1nccc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc12 586978076 KWRYSAYEWHZMLW-NSHDSACASA-N 426.112 3.739 0 1 IHAF Cc1csc([C@@](O)(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(F)(F)F)n1 587094247 NWLWTPRCHLDLCF-NSHDSACASA-N 431.749 3.734 0 1 IHAF CC1=C(c2ccc3nc([C@H]4CCCN4C(=O)Nc4ccc(F)cc4)[nH]c3c2)NNC(=O)C1 587168144 SWQJJFNECUUTDK-LJQANCHMSA-N 434.475 3.827 0 1 IHAF CCOc1ccc(-c2nn(-c3ccnc(N(C)C)n3)c(=O)c3ccccc23)cc1OCC 587670275 UCZWPDREGHMWEA-UHFFFAOYSA-N 431.496 3.706 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(N)=O)(c2ccc(Br)cc2)N1 587684972 WYPOWIUOAKOADD-VVVCHXIZSA-N 442.126 3.614 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)N1 587768856 MULSFPPCWNHTMD-ZJTDPSCFSA-N 439.369 3.899 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587775164 RFRHXQBMEYGZFX-KJYMHIPLSA-N 441.341 3.583 0 1 IHAF Cc1c(O)ccc2c1[C@](c1ccc(Cl)cc1)(c1cnc3ccccn13)N[C@H](C(=O)O)C2 963522616 FSRNVAUPEGTXFV-UUOWRZLLSA-N 433.895 3.893 0 1 IHAF CC(C)C[C@@H](c1nc2ccc(C(=O)O)cc2n1C)N1C(=O)CN(c2ccc(F)cc2)C1=O 1772626982 WWVGZLJLAVVUSI-IBGZPJMESA-N 438.459 3.967 0 1 IHAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCn1ccc2c(OC)cccc21 2356491304 GZCRHOLAFNYXAO-UNMCSNQZSA-N 427.589 3.780 0 1 IHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@@H]1CCc1ccccc1 61958812 YTMBONVRCPIKAO-JOCHJYFZSA-N 446.544 3.656 0 3 IHAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 789067 HAEQABTUNIPTHQ-VXKWHMMOSA-N 436.483 3.578 0 1 IHAF COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)c1 20241971 KXMISFNZOIUNND-VCBZYWHSSA-N 434.558 3.514 0 1 IHAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(OC)c1 26662875 ZHNARSLPOFLZHQ-KRWDZBQOSA-N 445.324 3.508 0 1 IHAF CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2Cc3ccccc3C2=O)CC1 27977743 VHLQPGRLNRKRAL-UHFFFAOYSA-N 435.568 3.567 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 28526095 VYIGMHGPPXZYPW-GDLBMTQOSA-N 443.551 3.714 0 1 IHAF CN(C)CCN1C(=O)c2cccc3cc(NC(=O)Cc4ccc(Cl)cc4)cc(c23)C1=O 28712235 WJPLSQVASRRDDI-UHFFFAOYSA-N 435.911 3.832 0 1 IHAF NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(C(F)(F)F)cccc3C(F)(F)F)c2)n1 66258454 TXQLTRDOWRVVIF-UHFFFAOYSA-N 442.319 3.775 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2N1 72112336 LETHKPPNRMMQLD-UHFFFAOYSA-N 434.540 3.710 0 1 IHAF CC(C)OC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82150619 WFVAEJDAGDCQRS-UHFFFAOYSA-N 425.507 3.916 0 1 IHAF CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(OCCN4CCCC4)cc3)c2)cc1 84652424 GKGAOGIKLVBTNP-UHFFFAOYSA-N 437.565 3.876 0 1 IHAF Cc1csc([C@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1 95921165 UXRSVTXAGGLLHU-SFHVURJKSA-N 434.497 3.825 0 1 IHAF in-vitro CC(=O)N1CCc2c(c(-c3cc(Br)ccn3)nn2Cc2ccc(F)cc2F)C1 204897566 XVIMIOUZEJAJTD-UHFFFAOYSA-N 447.283 3.939 0 1 IHAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@@H](O)C3)cc1 215356455 DPHZHJSDHLZESJ-LADGPHEKSA-N 436.460 3.665 0 1 IHAF C[C@H]1CCC[C@@H](C)[C@@H]1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1Cl 261147790 OFSOQESHXIPGBU-NHAGDIPZSA-N 432.945 3.611 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299886138 WRMITBKVIRANBZ-GFADGAFCSA-N 440.540 3.709 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1)N1CCOCC1 587026981 LMFNWLHMMSGRLF-UHFFFAOYSA-N 425.535 3.979 0 1 IHAF O=C(O)CCN(CCc1nc2c(Cl)c(Br)cnc2[nH]1)Cc1ccccc1 587194035 YKSXXDCZVUCDOA-UHFFFAOYSA-N 437.725 3.893 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OCc3ccccc3)C/C1=C\N(C)C)O2 587397253 YWHXOTASOSRDDI-GZTIXLHPSA-N 435.524 3.769 0 1 IHAF Cc1cccc2c1[C@H](c1ccc(-c3nn[nH]n3)cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841309 LAQPYXJDBCKAKV-NQIIRXRSSA-N 449.511 3.901 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1cc(F)ccc1-n1nccn1 1772644029 VLWBXQOEXBEJRE-HOTGVXAUSA-N 434.397 3.583 0 1 IHAF O=C1Nc2ccccc2[C@@]12CCN(CCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C2 1857643647 MOFMPCSTQOOMEP-QHCPKHFHSA-N 445.394 3.711 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@@H](O)CC 4152391 OTDFFURVFZBUJL-JBYOLUDKSA-N 434.895 3.857 0 1 IHAF COc1c(O)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3 28954052 DCARXLWLPRTJDD-XSBVVTFOSA-N 430.548 3.690 0 1 IHAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@H]2CCCN2C1=O 31170219 ZGWIWQJHQKPWGB-VQTJNVASSA-N 435.568 3.878 0 1 IHAF biogenic CC(=O)Nc1ccc(N2CC=C([C@H]3C[C@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 34046859 SCNUXIXFSVZMIF-AZUAARDMSA-N 425.872 3.624 0 1 IHAF CCCN(CCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1 40880528 AHNMVVBJGPOWFW-OAQYLSRUSA-N 427.662 3.897 0 1 IHAF in-vivo COc1cccc(-c2nc(C(=O)N(CC(=O)O)Cc3ccc4ccccc4n3)c(C)o2)c1 40935234 NEJSLYNQQIMDHP-UHFFFAOYSA-N 431.448 3.934 0 1 IHAF CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 58582187 UOQMGXSTRBOUDI-RUZDIDTESA-N 446.599 3.770 0 1 IHAF COC(=O)c1cccc(C(=O)c2cc(Cl)cc(C(=O)c3ccccc3O)c2O)c1O 84536194 RLEMZLJTBPYXCR-UHFFFAOYSA-N 426.808 3.705 0 1 IHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 84670567 GOWJFAFHYRTMQT-UHFFFAOYSA-N 437.515 3.707 0 1 IHAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102637 ALYTWLIPCNGVIJ-QBHSBMGKSA-N 425.978 3.606 0 1 IHAF O=C(COc1ccc(OCc2ccccc2)cc1)NCC(=O)N[C@@H]1CCCc2ccccc21 137701625 ITWXSFIZRMNTRV-RUZDIDTESA-N 444.531 3.954 0 1 IHAF CCCC[C@@H](CC)CNc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142976553 ALSNCWKOUFIJHW-NQIIRXRSSA-N 441.572 3.889 0 1 IHAF C[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1 224773965 YOQCKQJXYZUWIQ-CQSZACIVSA-N 425.485 3.695 0 1 IHAF C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@H]4CCN(C)CC4(C)C)cc3N21 299829075 HNVZPQXLOSBJMQ-DNVCBOLYSA-N 436.531 3.969 0 1 IHAF COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc1OC 299864802 MXBFRKBFPMDGTP-SFHVURJKSA-N 426.476 3.827 0 1 IHAF Cn1cc(-c2cnc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)nc3c2)cn1 473102930 LTVPUZNWFJWKQW-UHFFFAOYSA-N 433.415 3.850 0 1 IHAF CC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1ccc(Br)cc1 586984637 HZRUUVZRLWNOMG-MRXNPFEDSA-N 427.302 3.630 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)CC2=O 587472218 ZIJPZXGAOXMZNI-JPYJTQIMSA-N 439.508 3.725 0 1 IHAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612462 UULNTZUYJJXJOM-WIOPSUGQSA-N 448.427 3.885 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc4c(c3)OCCO4)c(C(=O)C(F)(F)F)c2c1 587648514 APJSXEISNAOLEX-UHFFFAOYSA-N 425.384 3.755 0 1 IHAF CCN1C=C(N)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(Br)=C1 587684991 RSLXWGRGQUUKRQ-JDNHERCYSA-N 431.147 3.690 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587796036 ZNZWSZUARIFMNN-QKVFXAPYSA-N 428.305 3.841 0 1 IHAF O=C(N[C@@H]1CCCc2cccnc21)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857594950 MPVNTBHPNLXZGH-GOSISDBHSA-N 432.553 3.554 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5C[C@H](O)[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 2356644515 JODUSMJFNDBJCL-DPJOPQEHSA-N 431.661 3.821 0 1 IHAF COc1ccc(-n2nc(C(=O)Nc3ccc(Cl)cn3)c3ccccc3c2=O)c(OC)c1 2942931 FRTSCJDRMUPFOD-UHFFFAOYSA-N 436.855 3.704 0 1 IHAF CC(=O)c1c(-c2ccccc2)nn(CC(=O)O)c(=O)c1Nc1ccc(Br)cc1 12343982 WKHUGFWFCSJFGP-UHFFFAOYSA-N 442.269 3.704 0 1 IHAF CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3s2)cc1 26477535 YSNHCEKYAKPAAJ-QKNQBKEWSA-N 428.554 3.889 0 1 IHAF CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 29556622 MFMSCLPVMDMQET-VXKWHMMOSA-N 430.589 3.778 0 1 IHAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)[C@@H](O)[C@@H](C(C)(C)O)O5)c(=O)c3c2O)O1 36465067 VPGYLQVOIUEAJO-PKTZIBPZSA-N 436.460 3.915 0 1 IHAF biogenic COc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3ncnc(N)c23)c1 40897796 RDHGFORECCSYET-UHFFFAOYSA-N 426.480 3.954 0 1 IHAF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CC3)c(-c3ccco3)n2)cc1OC 82142419 QZOYLQDYPGLSKN-UHFFFAOYSA-N 436.512 3.573 0 1 IHAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893617 ZTIZEUGOGKBJFR-BHDDXSALSA-N 448.910 3.756 0 1 IHAF C[C@@]1(c2ccccc2)CC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 96922001 FNTZLBGUMOQBGI-QFIPXVFZSA-N 431.458 3.502 0 1 IHAF CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 100286758 RUQGZGZHRIUFER-DLBZAZTESA-N 439.364 3.958 0 1 IHAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(-c3cccc(C#N)c3)cc2[C@@]12N=C(N)N(C)O2 140617738 YWAQHHYDNPPGGE-DQEYMECFSA-N 425.492 3.598 0 1 IHAF CC(C)S(=O)(=O)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148576181 XRYRIHDQYUTOJL-SFHVURJKSA-N 426.538 3.989 0 1 IHAF Cc1ccc(-c2ccc(F)cc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 167030791 PCFZBGHYMRIHIH-OALUTQOASA-N 431.515 3.811 0 1 IHAF COc1ccc(/C=C/C(=O)O[C@H]2C[C@@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350251 PJHYWQHMFMGWJP-YHDQBEHTSA-N 426.509 3.679 0 1 IHAF COc1cc(O)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204151778 ZXPUNZSPQJIHJB-UHFFFAOYSA-N 432.528 3.881 0 1 IHAF CC[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219114607 KWJJNISRUMDGSK-LBPRGKRZSA-N 436.825 3.842 0 1 IHAF CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 473114973 PYHXVRKSQDWXQT-UHFFFAOYSA-N 443.613 3.951 0 1 IHAF Nc1ncnc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12 586965344 JJPNNRPKUHRMRU-UHFFFAOYSA-N 438.904 3.781 0 1 IHAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)O 587597841 WOGOQECXPHCOJS-URXFXBBRSA-N 436.416 3.741 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587736458 VYYCSSWUUBVSFX-YPMLDQLKSA-N 428.298 3.683 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768152 KTTMKBVYMZSRCU-UYTHQXMGSA-N 430.321 3.753 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(C=O)ccc4OC)[nH]c3c2)cc1 587786253 KLJBPFLNUPAYLZ-UHFFFAOYSA-N 437.477 3.860 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587852096 KHLLQINWZNHCJW-PRWKNARSSA-N 447.377 4.495 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(S(N)(=O)=O)cc1 587858992 FMSFEGRFEGYASX-UHFFFAOYSA-N 440.308 3.592 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H]([C@@]1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F)NCC2 962927599 WLIGHYRJAJZCPH-XMSQKQJNSA-N 437.531 3.858 0 1 IHAF CN(C)Cc1csc([C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140213 JPONMVUROLENNQ-XOBRGWDASA-N 437.587 3.776 0 1 IHAF CC[C@]1(C)C=C[C@]2(CC1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963700839 GJTRBGYCKGTIJH-IDJLGEMNSA-N 448.563 3.762 0 1 IHAF C=CC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1 1857582463 ZPJZUNKZSHRLML-UHFFFAOYSA-N 430.512 3.793 0 1 IHAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](NC(C)(C)C)c2nnnn2C(C)(C)C)n1 1857608379 IALSHDZLPSCTCW-LJQANCHMSA-N 435.532 3.722 0 1 IHAF CC(C)c1ccc(-c2ccc(NC3CCN(C(=O)[C@H](N)C(C)C)CC3)c(C(N)=O)c2)cc1 1857746697 HLCXGSGSTFISQO-XMMPIXPASA-N 436.600 3.962 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)Nc2cccc(O)c2)no1 2356861144 UFYKARAAJGGLRQ-LEWJYISDSA-N 448.567 3.809 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)C3CCCCC3)C=C2C)C1 2356867309 WQGMCKWLTNPDOT-KEZOAJOQSA-N 445.648 3.665 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4296366 DMAWDWDUXWPKQO-FPOVZHCZSA-N 446.931 3.584 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H]1CC[C@H](C(=O)O)C1 6005270 CSXXRAMOLIGYIL-LNLFQRSKSA-N 448.560 3.669 0 1 IHAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 28564039 ULIDDDOUQBKLCU-RCZVLFRGSA-N 439.987 3.899 0 1 IHAF CCOP(=O)(CCNC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)OCC 40763157 TWRLILMHDLIRME-RIYZIHGNSA-N 441.461 3.724 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc(F)cc1 95894215 SXCZHWGWCCEFBQ-SONWIMMPSA-N 432.495 3.824 0 1 IHAF O=S(=O)(c1ccccc1F)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(F)c2)cc1 100106776 FKAJKUUYYZVJLY-SGRGSNTQSA-N 426.488 3.760 0 1 IHAF CCC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 144251042 UMHXSIROGJZGSZ-HXUWFJFHSA-N 433.512 3.953 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 147534901 QKNACGZYHIMKOB-GRGXKFILSA-N 435.568 3.916 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 169689003 OHDZADAWNYXLHO-OLZOCXBDSA-N 433.898 3.663 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)N)n1)c1cc(-c2ccc(Cl)cc2)on1 221910626 IFICRBVGACOUTK-BFQNTYOBSA-N 428.880 3.631 0 1 IHAF NS(=O)(=O)c1ccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c2c1 587021629 QEDPRVQWGMWNLT-UHFFFAOYSA-N 448.533 4.139 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)c2cc(C)cc(N)c2O1 587382115 OAXSIWMOVMPZLR-NRFANRHFSA-N 435.398 3.979 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840177 KBZJLPHJLOTWOV-HXPMCKFVSA-N 441.366 3.650 0 1 IHAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587950397 APVGCZNMLCTFSQ-SFHVURJKSA-N 444.535 3.606 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@H]1NC(=O)O[C@@H]1C 653873785 JPUWTGYAJVCPPC-XLFHBGCDSA-N 445.838 3.610 0 1 IHAF COc1cccc(C(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c1 958059146 PZRUWVHKDRYTQN-UHFFFAOYSA-N 446.528 3.984 0 1 IHAF COc1ccc(-c2c(OCc3ccccn3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1 1772606749 GRLHVEYFWIVKKJ-UHFFFAOYSA-N 445.475 3.674 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1cc(C)ccc1F 1857577802 RHUKDHJHXXEDFT-UHFFFAOYSA-N 445.498 3.959 0 1 IHAF COCCN[C@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2[C@@H](c2ccccc2)C1 2356298746 ZAHIGXYCXFKMQQ-LZQXYRQZSA-N 433.552 3.748 0 1 IHAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@H](O)C2)OC(C)=O)ccc1O 2356701158 WJSGLRDNWBZXQR-QXUYBEEESA-N 436.545 3.918 0 1 IHAF O=C(CC[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1 13595133 YHFAXGOFIYZONS-FQEVSTJZSA-N 445.567 3.544 0 3 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccco3)CO[C@@H]12 25218257 FYUBIOBKORDXAK-AFXVXQJMSA-N 436.464 3.945 0 1 IHAF biogenic C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 38429326 SPOIYSFQOFYOFZ-NUMGQFIKSA-N 449.632 3.594 0 1 IHAF CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40863347 VURPUVBYILCFRR-UHFFFAOYSA-N 432.468 3.502 0 1 IHAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)n(CCN(C)C)c2c1 43014124 RFRQRJDPSCRPCE-UHFFFAOYSA-N 426.513 3.777 0 1 IHAF CCOC(=O)N1CCN(c2nc(NC3CCCCC3)c3cc(OC)c(OC)cc3n2)CC1 82125165 JKXOHUOZZUPSKE-UHFFFAOYSA-N 443.548 3.670 0 1 IHAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 95594112 VMJUDXSWGXRDCN-BKSKZGTRSA-N 432.992 3.567 0 1 IHAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1 95874104 LRHLGXZKNYBLCE-VJGNERBWSA-N 428.580 3.877 0 1 IHAF COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccncc2)[C@H](CO)N3)c1 95877684 CYIBSWHJQDNWLE-LJGDZFJRSA-N 429.520 3.676 0 1 IHAF CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@@]3(C)C(N)=O)s2)ccn1)C(F)(F)F 98196166 TZIDDACLEFDNMZ-SFHVURJKSA-N 441.479 3.917 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc3c2cnn3CC(F)(F)F)nc1 142236761 BXVWDGLBZGTWFI-UHFFFAOYSA-N 440.429 3.997 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccnc(C(=O)O)c1 143211993 OYYIMJLKDSFITO-UHFFFAOYSA-N 434.383 3.915 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4ccc(F)cc4-c4ncccc4F)C[C@H]3C2)n1 167188341 KMOPLBTZPSBBKA-IRXDYDNUSA-N 435.478 3.642 0 1 IHAF CCN1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](Cc3ccccc3)C2=O)C1 195444446 WTAUAQFVQAAVID-NHCUHLMSSA-N 434.536 3.698 0 1 IHAF COC(=O)C[C@@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1C(=O)c1ccccc1 299860935 JZNMGJJLKMJXRE-HXUWFJFHSA-N 440.455 3.777 0 1 IHAF COc1cccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1 299868677 SDAWSOMZMUZZGM-ISKFKSNPSA-N 433.533 3.871 0 1 IHAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2C1 587032711 ASAVOXAUPNCSFU-UHFFFAOYSA-N 426.498 3.916 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587733414 OIFDROYVFXSWNM-MGNBDDOMSA-N 428.298 3.683 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587772584 ICBVLIPGHLBGNQ-XCLFUZPHSA-N 433.321 3.883 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H]([C@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 962979251 SDZVCLPYECUIKB-LESCRADOSA-N 431.826 3.648 0 1 IHAF COc1cc(OC)cc([C@]2(c3ccc(C)nc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963017631 BZWNWXQMYFBWGJ-QUGAMOGWSA-N 429.520 3.752 0 1 IHAF COC(=O)c1cc(C)n(-c2ccccc2[C@H]2NCCc3cc4cccc(OC)c4nc32)n1 963035588 OAHPNNDNQJDUIB-XMMPIXPASA-N 428.492 3.759 0 1 IHAF CC1(O)CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772578797 PUKZICLJNKRLSN-UHFFFAOYSA-N 444.413 3.866 0 1 IHAF Cc1cc(OS(N)(=O)=O)ccc1-c1ccc(C(=O)c2c(F)ccc(O)c2F)s1 1772612745 DEDRMRKBJXJIMJ-UHFFFAOYSA-N 425.434 3.521 0 1 IHAF COc1cccc2c1OCC(C(=O)NCc1ncc(-c3ccc(Br)cc3)[nH]1)=C2 1772657945 RJBWYAMQHNYTHC-UHFFFAOYSA-N 440.297 3.940 0 1 IHAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2[C@H]1C 2356314205 RICZWJRTJRILCB-QLLGKJOESA-N 447.595 3.589 0 1 IHAF COc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1 102323750 UYARBXVWKRZWMI-UHFFFAOYSA-N 447.535 3.578 0 3 IHAF C[C@H]1[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206042359 VZHRCIWPZPSWPD-QBMUGXQSSA-N 444.519 3.944 0 3 IHAF CCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746876 STGROOKDGNATKS-AJSBUHFISA-N 427.497 3.692 0 1 IHAF C[C@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)NCc1ccco1)CC3 13817550 MDGLQUOPOHXFPP-KRWDZBQOSA-N 433.508 3.983 0 1 IHAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@@H](C)C(=O)O)CCCC3)cc2)c1 28218883 YUFDFDFJTUYXNJ-SFHVURJKSA-N 438.524 3.766 0 1 IHAF COc1ccc2cc([C@@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1 72103342 RBBCDZIRIDAAOM-MRXNPFEDSA-N 445.475 3.875 0 1 IHAF CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cccc3cccnc23)C1 95575546 NWTFCLNCCNYNPB-HXUWFJFHSA-N 439.581 3.790 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873755 UNIZDRPZBYZPGT-JIMJEQGWSA-N 445.538 3.953 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95875158 BCHMWOFCFGOAQM-PCCBWWKXSA-N 444.373 3.906 0 1 IHAF COC(=O)c1c(CNC(=O)c2ccccn2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170238 JCHKYOVZAWTNDV-UHFFFAOYSA-N 447.878 3.756 0 1 IHAF COc1ccc([C@@H]2C/C=C\C[C@H](c3ccc(F)cc3)NC(=O)CCC(=O)N2)c(OC)c1 100089102 AZTLZYAFFCZNJL-VLAJDJSHSA-N 426.488 3.988 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100101571 YKLUVEBFSUZUSM-BSFXEBOCSA-N 446.572 3.994 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@@H]2C[C@@H]1CO2)c1ccccc1 101113003 KHPQKCOBXXAGOC-CZSZKKDXSA-N 439.506 3.921 0 1 IHAF Cc1nc(-n2ccc(OCc3cscn3)cc2=O)sc1C(=O)NCc1ccccc1 103230893 FYZZFGYHRGTQFW-UHFFFAOYSA-N 438.534 3.568 0 1 IHAF CC(C)S(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(O[C@H](C)[C@@H](C)O)n2)cc1 118160912 KDLIWXJGIZBHKK-VXGBXAGGSA-N 433.452 3.569 0 1 IHAF CC[C@H](C)N1C(=O)[C@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142170278 IKXMAUKEIFUWPS-FVNKTQNRSA-N 425.573 3.758 0 1 IHAF Cc1c(Br)cc2nc(COc3ccc(S(=O)(=O)N(C)C)cc3)[nH]c2c1C 586931954 QIONCYNRPGEQJB-UHFFFAOYSA-N 438.347 3.772 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2c1 586954097 VTIDQHHWRWWUMQ-UHFFFAOYSA-N 448.913 3.927 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc3c(cc2[nH]1)OCO3 587108457 MZSMPXNEUNQOER-AWEZNQCLSA-N 439.415 3.836 0 1 IHAF COc1cc2c3c(c1)O[C@](CCC(=O)O)(c1cc(Br)ccc1OC)[C@@H](C2)C3=O 587420652 YRFPTNFSEFHNSY-YCRPNKLZSA-N 447.281 3.974 0 1 IHAF COC(=O)c1ccc(OCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587659761 CLVSLKZKQYZOLI-UHFFFAOYSA-N 432.407 3.708 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 587771964 UVLUREVEWMZHNB-GTJPDFRWSA-N 446.320 3.878 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCN3CCOCC3)c2)N1 587773628 KGZNYECXANPXPP-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587839032 FUPCPSXAZXBJNJ-ZMZPIMSZSA-N 439.350 3.534 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587841204 QOJRBZXYUIGWIH-XLFHBGCDSA-N 447.757 3.687 0 1 IHAF COc1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)cc1O[C@H](C(=O)O)c1ccccc1 962906642 HLWGVPGXOXSIEB-RPWUZVMVSA-N 435.524 3.992 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(N3CCNC3=O)cc2)N1 963189683 MWQUESFHXWVIER-WMLDXEAASA-N 439.821 3.577 0 1 IHAF COC(=O)[C@@H]1c2ccc(OCC3CC3)cc2CCN1Cc1ccc([C@H](C)NC(C)=O)cc1 1772586473 UCKDSQBHTXZRQF-GKVSMKOHSA-N 436.552 3.945 0 1 IHAF O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1coc2ncccc12 1857558597 MHIHFTFFTDQVFQ-UHFFFAOYSA-N 437.459 3.637 0 1 IHAF NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(CO)ccc23)c1 1857591697 XFZBVVHKINWXSN-UHFFFAOYSA-N 440.462 3.944 0 1 IHAF O=C(NC[C@@H](Cc1ccc(F)cc1)N1CC[C@H](O)C1)C1(c2ccc(F)cc2)CCCC1 1857761187 GAWSNUHTGBEGOU-PKTZIBPZSA-N 428.523 3.571 0 1 IHAF CCOC(=O)C1=C(CSC(=S)N2CCCCC2)N(C)C(=O)N[C@@H]1c1ccccc1 1857766001 IBKSCLULZZEVGN-GOSISDBHSA-N 433.599 3.704 0 1 IHAF CCCN(C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c1ccc(C(C)C)cc1 9692634 QKWICHIWCONZAE-UHFFFAOYSA-N 446.598 3.878 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C(=O)C(C)C 13745922 QGYQHGWHZCMPIT-HZMVEIRTSA-N 441.309 3.583 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1 40950555 GMZVJMYMLXBFRA-ZDUSSCGKSA-N 448.901 3.717 0 1 IHAF COc1ccc(-c2cnc(NC(=O)N3CCC4(CC3)OC(=O)c3ccccc34)nc2)cc1 40954015 CXCKAZAAWPEIAW-UHFFFAOYSA-N 430.464 3.846 0 1 IHAF Cc1cccc(Nc2nc(-c3ccncc3)c(C(=O)NCCCN3CCOCC3)s2)c1 45317394 HNNJZSNUTWLEDE-UHFFFAOYSA-N 437.569 3.709 0 1 IHAF COc1cc([C@@H]2NC(=S)NC(c3ccc(C)cc3)=C2CCC(=O)O)cc(OC)c1OC 64256515 OJDOKOVFNGPHHT-NRFANRHFSA-N 442.537 3.816 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1 72119942 CEYJTISFKDEKIP-OALUTQOASA-N 439.320 3.681 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OC)cs1 82074686 CPLGDNHCOVTIED-GOSISDBHSA-N 440.521 3.697 0 1 IHAF Cc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1 84324233 HLVAOWTYCSGYKJ-RSXGOPAZSA-N 441.575 3.762 0 1 IHAF Cc1ccccc1N1CCN(C[C@@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1 84711324 LWLQRZIVDVWBMW-XMMPIXPASA-N 430.548 3.788 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC)C[C@H](C)[C@H](OC)CN(C)C2=O 95691005 CBWRNOSECAFSLQ-NJNPRVFISA-N 433.593 3.641 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95795367 MTLIKKOEYLZGAR-OHSXHVKISA-N 430.523 3.972 0 1 IHAF O=C(Nc1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1)[C@@H]1CC1(F)F 146950707 SEAWZPFSTWYPJA-HNNXBMFYSA-N 438.438 3.537 0 1 IHAF Cc1ccc2nc(NC(=O)c3ccc(-c4ncc(C[C@@H](O)CO)cc4F)cc3)sc2c1 207252155 DFAAYCJQDRQTTD-QGZVFWFLSA-N 437.496 3.954 0 1 IHAF CNS(=O)(=O)CCn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 220817370 HLGIDQGSTCTKJC-UHFFFAOYSA-N 445.507 3.914 0 1 IHAF O=C1c2ccoc2CC[C@@H]1Cc1nc2c(I)cnc(Cl)c2[nH]1 586909238 XANIHFYLMLAJAB-SSDOTTSWSA-N 427.629 3.797 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 587027565 RZAUUHNPOINWPV-JVPBZIDWSA-N 445.566 3.946 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)CC(F)(F)F)cc1)[C@@H](C2)C3=O 587418154 BACCYZUMONYCKF-KXBFYZLASA-N 426.412 3.694 0 1 IHAF CCCc1cc2c(=O)n([C@@H](C)C(=O)n3ncc4ccc(Cl)cc4c3=O)cnc2s1 587653424 HCYXBBPPHNQNLY-NSHDSACASA-N 428.901 3.675 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587733420 OIFDROYVFXSWNM-XTZNXHDOSA-N 428.298 3.683 0 1 IHAF CC(=O)N(C)[C@@H]1CCOC2(CCN(CC(=O)N(c3ccccc3)c3ccccc3)CC2)C1 618017018 SMHLTVDDKMWTPL-XMMPIXPASA-N 435.568 3.843 0 1 IHAF COc1cccc2c1N(C)C=C(C(=O)O)[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962696520 FVTWMQMEDGPVRD-MYYSRTQBSA-N 440.540 3.860 0 1 IHAF COC(=O)[C@H]1CC(C)(C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962922916 RVUJJXNUUVWICX-CZSZKKDXSA-N 439.508 3.978 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CC(=O)N1CCOCC1 1772580619 SHSMIMZSNBLZIR-UHFFFAOYSA-N 444.535 3.952 0 1 IHAF Cc1c(Cl)cccc1S(=O)(=O)NCC1(C(=O)NC2C3CC4CC(C3)CC2C4)CC1 1772609107 LQUIFDXMTFMATF-UHFFFAOYSA-N 437.005 3.648 0 1 IHAF C[C@H](CC(=O)N1CCC(O)(Cn2cnc(Nc3ccccc3)cc2=O)CC1)c1ccccc1 1857766318 WFMXEEPSEBBFMS-HXUWFJFHSA-N 446.551 3.534 0 1 IHAF CCN(CCCc1ccccc1)C(=O)N(CC)CCc1ccc(S(=O)(=O)N(C)C)cc1 1857766457 LVOIVIFJUJRIPB-UHFFFAOYSA-N 445.629 3.876 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@H](O)[C@H](CNCc3ccccc3)O2)no1 2356605474 HTKCHFUIANIGNL-RNXOBYDBSA-N 435.568 3.547 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@](C)(O)[C@]21C 2356641484 RGOXTOCQSIKRJN-KUYSSRPPSA-N 434.573 3.702 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 61927702 PJCZVNMXOLFQPI-NRFANRHFSA-N 439.537 3.662 0 3 IHAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760344 SMEWYKZAIFYJAP-QUCCMNQESA-N 445.629 3.900 0 1 IHAF CC(=O)Nc1ccc(N2C(=O)CS(=O)(=O)[C@H]2c2cccc(Oc3ccccc3)c2)cc1 1659506 ZUZXVWQPDGGKLL-QHCPKHFHSA-N 436.489 3.898 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4050597 MBSPRCNTKDYRLS-IFMALSPDSA-N 443.906 3.700 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@H](C)CC 4153881 WRMITBKVIRANBZ-KOUIYBMESA-N 440.540 3.709 0 1 IHAF COc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccccc4C)o3)CC2)c(OC)c1 8599805 KGEUALUJRULTHS-UHFFFAOYSA-N 443.525 3.631 0 1 IHAF O=C(c1cn2ccccc2n1)N1CCOc2ccc(CN3CCc4sccc4C3)cc2C1 11838569 MYXAQQQOZNRMHT-UHFFFAOYSA-N 444.560 3.989 0 1 IHAF COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cccc(OC)c3o2)CC1 13679086 RZJRKBKBJHIRPW-UHFFFAOYSA-N 437.540 3.782 0 1 IHAF CCCCN(CCCC)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177092 LXLSECQHAMOFFZ-HKBOAZHASA-N 426.561 3.513 0 1 IHAF CCN(CC)C(=O)CCC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73223415 XWLPNKSIHBKGCZ-UHFFFAOYSA-N 431.492 3.525 0 1 IHAF COc1cc(N2CCCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618361 UZUDVFPSKOVACF-UHFFFAOYSA-N 439.585 3.903 0 1 IHAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)c3ccccn3)C23CN(CCC(F)(F)F)C3)cc1 95796468 CJVCPBULMXGFOT-IIFSEDPUSA-N 445.485 3.722 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95796981 JWWKORKURDWWBL-LSQMVHIFSA-N 436.527 3.571 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccc(F)cc5)CC(=O)N4[C@H]3CO)cc2)cc1 95798132 NXIYWKQBZDHEIP-OBDYRVMHSA-N 446.522 3.672 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(I)c(Cl)c1)CN32 100912924 RLAZFIRTXSVDJS-SKXYVWFGSA-N 443.712 3.984 0 1 IHAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1C[C@H]2CC[C@H](C1)C2c1ccccc1 101520592 IYSMJBGHLSXASL-AKFKNWHVSA-N 431.580 3.548 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccncc3)C2)cn1 101634505 DSEWGOFKGFEZPE-MEMLXQNLSA-N 425.492 3.746 0 1 IHAF COc1c(OC)c2c(c(C(F)F)c1OC)CC[C@H](NC(C)=O)c1cc(=O)c(OC)ccc1-2 103300685 BMWJBDCCQCBDQM-HNNXBMFYSA-N 449.450 3.809 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253362 BTSHHJQHTVNSLW-IIFVUHGGSA-N 446.628 3.944 0 1 IHAF in-man C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253839 FYRLHXNMINIDCB-RRWGHZPFSA-N 448.644 3.735 0 1 IHAF in-man C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@H]2O 136027521 GDFVLFBHNREYBP-RYELVNSLSA-N 448.644 3.735 0 1 IHAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(-c3cccc(C#N)c3)cc2[C@]12N=C(N)N(C)O2 140617560 YWAQHHYDNPPGGE-JWQCQUIFSA-N 425.492 3.598 0 1 IHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CC=CC3)cc(NC3CCOCC3)n2n1 149520155 NXSZPBOXTRGSSN-UHFFFAOYSA-N 427.512 3.615 0 1 IHAF Cc1ccc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)nc1 167030901 PCFZBGHYMRIHIH-RTBURBONSA-N 431.515 3.811 0 1 IHAF CCOC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204146738 YVNMVJWJGAAQLE-UHFFFAOYSA-N 447.495 3.749 0 1 IHAF COc1cccc(C(=O)NC[C@H](c2ccc(C(F)(F)F)nc2)N2CCOCC2)c1Cl 207613580 RWXKIUQQCQJQJU-OAHLLOKOSA-N 443.853 3.566 0 1 IHAF CC1(C)C[C@@H](NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CCO1 223386333 PCSVKGHHEJZMTA-HNNXBMFYSA-N 448.926 3.529 0 1 IHAF CC1(F)CCC(COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1 225245466 ZQRJIGYNJKWBRK-UHFFFAOYSA-N 442.528 3.681 0 1 IHAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587091962 POFIPCREGMFWJK-UHFFFAOYSA-N 429.284 3.561 0 1 IHAF COc1cc(C(=O)c2c(CO)oc3cc(Br)cnc23)ccc1OC(F)F 587276703 SEHLIRVOQSJYQI-UHFFFAOYSA-N 428.185 3.924 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C4CC4)[nH]n3)c(=O)c3ccccc23)c(O)c1 587667696 QHECXFNYCQDGAF-UHFFFAOYSA-N 443.507 3.904 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587725006 BABXNVXBRYNQMU-QKVFXAPYSA-N 449.295 3.654 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587736457 VYYCSSWUUBVSFX-XTZNXHDOSA-N 428.298 3.683 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762137 XGJGFRSBSNOGCC-ASSNKEHSSA-N 444.304 3.831 0 1 IHAF C[C@]1(c2cc(Br)ccn2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709267 QJGPCAUYWBRZAI-CJNGLKHVSA-N 433.199 3.864 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]23 1772632197 TXGUVFKHEFWDTR-MKWLTTDUSA-N 433.618 3.699 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356490212 AJYSEUOXJDRNAO-RSKAHUCLSA-N 446.628 3.656 0 1 IHAF Cc1cc(=O)c(O)cc2c1CC[C@H](C=CC=C[C@@H]1Oc3cc(O)c(=O)cc(C)c3C[C@H]1C)O2 2356692693 HIFINEVHSHYJHR-UZEJHQAJSA-N 448.515 3.881 0 1 IHAF Cc1nnc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1 8772980 UEXFAUBLUQIHOS-LBPRGKRZSA-N 440.616 3.577 0 3 IHAF O=C(NCc1ccccc1)[C@@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95603099 PRXNSZLPVPGFKR-SANMLTNESA-N 439.515 3.989 0 3 IHAF COc1ccc(NC(=O)C2=CC3=N[C@H](c4ccc(OC)cc4)C[C@@H](C(F)(F)F)N3N2)cc1 103919232 LIEHWZZLPOKVAG-HKUYNNGSSA-N 446.429 3.821 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCCN1CCCC1 4152213 YJSFHIPKLAWQFP-IFMALSPDSA-N 427.570 3.841 0 1 IHAF CC(=O)O[C@H]1CCN(C(=O)c2ccccc2)C[C@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 5848398 ROTFTJCCHAVTKC-GGAORHGYSA-N 448.519 3.852 0 1 IHAF CCN1CCN(Cc2ccc(NC(=O)c3nn(C)c4c3CCc3sccc3-4)cc2)CC1 20993175 UYWHBLWBLGIYJQ-UHFFFAOYSA-N 435.597 3.637 0 1 IHAF C/C=C/CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 36270683 WIPQYHNDILMGTM-NZLVWWRISA-N 425.310 3.977 0 1 IHAF CCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1 68208622 XEUKRBGFVNQFGF-VYDXJSESSA-N 449.477 3.950 0 1 IHAF CCCCNC(=O)N1Cc2c(NC(=O)Cc3ccccc3)nn(C(=O)c3ccccc3)c2C1 95577321 HBJNTBFRVIDLAO-UHFFFAOYSA-N 445.523 3.578 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(CC2CC2)C1 95662626 IGLITTHSOKLHLF-DEOSSOPVSA-N 449.570 3.839 0 1 IHAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1 101109911 MYFOCPUZNAPZSE-NRFANRHFSA-N 425.485 3.534 0 1 IHAF Cc1cc(O)n2s/c(=N\C(=O)c3c(-c4ccc(Cl)cc4Cl)noc3C)nc2n1 103182930 IXDFODDMQGEZMZ-FXBPSFAMSA-N 436.280 3.816 0 1 IHAF COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)c1 113195549 ADZCTJDBATVUAU-UHFFFAOYSA-N 429.476 3.568 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@@H](C)c3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c(C)c1c32 117448700 KPQRZOMZOFKSLE-BSKQHLLNSA-N 446.584 3.977 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H](c2cccc(/C=C/I)c2)C[C@@H]2CC[C@H]1N2 169292903 MBCIBUXZJAIISR-WXJTZXOTSA-N 429.273 3.829 0 1 IHAF CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 253652184 WIHRORFSMFPOHO-MQMHXKEQSA-N 446.498 3.779 0 1 IHAF CCOc1n[nH]c(-c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)c1Br 586979823 WHUYEWQWIUBECE-UHFFFAOYSA-N 444.083 3.663 0 1 IHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(F)c2)c1 587147915 UTTUNBKNHZYJDT-UHFFFAOYSA-N 442.424 3.990 0 1 IHAF COC(=O)[C@@]1(C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587518402 HRWNNOCWKKVSII-RPWUZVMVSA-N 429.513 3.842 0 1 IHAF Cn1nc(C(F)(F)F)cc1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655596 OBDHKYGVUXPZBR-UHFFFAOYSA-N 434.324 3.783 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587775161 RFRHXQBMEYGZFX-AXGMCQANSA-N 441.341 3.583 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1N[C@H](C)Cc3ccc(F)c(Br)c31)OCO2 587836648 WYMIJDMPWYNVEH-GIPWTMENSA-N 438.293 3.966 0 1 IHAF CCC(CC)[C@]1(c2c[nH]c(C(=O)O)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962952 IAERHNBHVKUFPQ-FOIQADDNSA-N 426.847 3.923 0 1 IHAF CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccccc4Cl)oc23)[C@H](O)C1 1772610210 GBRGVCGOKJCFLO-WZHKBMRHSA-N 427.884 3.808 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@H](C)[C@H]2[C@@]13C 2356680257 AXRHKMGTIFLTJG-FESQLNHQSA-N 434.573 3.700 0 1 IHAF O=C(Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1 8671511 DYCCNNOYPAPNEO-CQSZACIVSA-N 433.291 3.532 0 3 IHAF COc1ccc(CN(C)CCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1OC 61936031 GPODDIPBPSNKPV-UHFFFAOYSA-N 437.544 3.687 0 3 IHAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 95602414 QSKWHPZPRWMQFA-HXUWFJFHSA-N 443.563 3.623 0 3 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040779 GEYJZLNVFUKCOD-SCWSEQNSSA-N 433.911 3.524 0 1 IHAF COc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)c(OC)c1 15779217 GFLKWVVKCPWGCD-UHFFFAOYSA-N 434.496 3.567 0 1 IHAF CC1(C)C2=[N+]([O-])c3cc(-c4ccccc4)ccc3C2=C[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@@H]13 59150963 YSHQRTLYKODQCX-PUUVEUEGSA-N 439.515 3.623 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3C[C@H](C)N[C@@H](C)C3)cn2)n1 64503931 RRMMUFLOCMXAIP-KBPBESRZSA-N 426.956 3.969 0 1 IHAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccc(Cl)cc2)CC1 64700437 WYBAGSQUNXRHHB-UHFFFAOYSA-N 442.972 3.841 0 1 IHAF CN1CCN(C(=O)CN[C@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 73240812 ACGHLMNRRAVGJC-FPOVZHCZSA-N 435.465 3.731 0 1 IHAF CC[C@H](C)NC(=O)c1cnc(N2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144397 WDEOOIUHAPLDMJ-HNNXBMFYSA-N 428.533 3.688 0 1 IHAF CSc1ccccc1Nc1nc(N2CCC3(CNC3)C2)nc2c(NCC3CC3)ncnc12 84756952 KJSUZJQNDNOXPX-UHFFFAOYSA-N 448.600 3.507 0 1 IHAF N=C(NCCCCCCCCN1CCCCCCCCN/C(N)=N/C1=O)NCC1CC1 96933928 HCDTZIJVNOVZON-UHFFFAOYSA-N 435.661 3.531 0 1 IHAF O=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1 101172793 XFDJCAOJNOATOO-DQFDVREHSA-N 444.575 3.792 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253579 FYRLHXNMINIDCB-SVQAWMDXSA-N 448.644 3.735 0 1 IHAF in-man COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2cccc(Cl)c2)CC3)n1 141186996 XPANXUIVLJPEHH-UHFFFAOYSA-N 435.919 3.883 0 1 IHAF COc1cc(F)c2c(c1)[C@@]1(N=C(N)N3CCCN=C31)c1cc(-c3cccnc3F)ccc1O2 142309093 NRCWGDBHISLYPV-DEOSSOPVSA-N 447.445 3.817 0 1 IHAF Cc1cc(O)c(-c2ccc([C@H](C)CS(N)(=O)=O)cc2)c2c1[nH]c(=O)c1sccc12 165408107 LGICPSFBCIDMAT-GFCCVEGCSA-N 428.535 3.816 0 1 IHAF C/C=C/CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 169362693 WIPQYHNDILMGTM-XLILKLNXSA-N 425.310 3.977 0 1 IHAF CCS(=O)(=O)N[C@H]1CCCc2c(-c3cc(Cl)c4c(c3)CCC(=O)N4C)cncc21 205022616 HSGKLAIGXVMJHK-IBGZPJMESA-N 433.961 3.628 0 1 IHAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1 261150492 OUTGBEKENIEJSN-MKBNYLNASA-N 431.389 3.534 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3[C@@H](O)[C@]21C 504747628 HXHILYRRLVJUGI-DVTBIXOMSA-N 445.003 3.747 0 1 IHAF biogenic FC(F)(F)c1ccn(Cc2cc(-c3nc4nc(Cl)nc(C(F)(F)F)c4[nH]3)no2)n1 587118143 JVLPFNLZTVQJAN-UHFFFAOYSA-N 437.691 3.944 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cnc4ncnn4c3C(F)F)nc2c1 587129355 XAMMZLNKCUWEJZ-UHFFFAOYSA-N 437.204 3.544 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587382063 NBVKDAMNQDJTOZ-NRFANRHFSA-N 435.398 3.979 0 1 IHAF CCN(CC)CCC(=O)n1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587668037 ZDMMDNSLGAUHNY-UHFFFAOYSA-N 436.556 3.987 0 1 IHAF CCOc1ccc(-c2nn(-c3nncc(N)c3Cl)c(=O)c3ccccc23)cc1OCC 587669549 SYRJDJREQVPDLO-UHFFFAOYSA-N 437.887 3.876 0 1 IHAF CC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227194 MUJBFBPNFXRSEU-UNMCSNQZSA-N 439.309 3.819 0 1 IHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@@H]4C[C@@H]4C)cc3)C2)c1F 1772612668 AYIWQOZNWIPVCM-XAMWDVODSA-N 441.551 3.723 0 1 IHAF CC(C)(C)OC(=O)N1CC=C(c2nc(CNc3ccc(-n4cnnn4)cc3)cs2)CC1 1911581824 HWDUUYGOAKDQRL-UHFFFAOYSA-N 439.545 3.755 0 1 IHAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCCC2)cc1 1911583609 VEGWPNQJDLCZQJ-JOCHJYFZSA-N 438.524 3.515 0 1 IHAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(O)[C@@H]4C(=O)OC(=C(C)CC[C@]2(C)OC1=O)[C@H]34 2356549428 BDGOANHBKYFDGC-GOOLOWCFSA-N 446.540 3.775 0 1 IHAF CCCN1CCN(C(=O)c2ccc(C[S@](=O)c3ccc(Br)cc3)o2)CC1 9115572 OPYQRMVITKASKJ-AREMUKBSSA-N 439.375 3.518 0 3 IHAF COc1cc(CN2C(=O)[C@@H](Cc3ccccc3)ON=C2c2ncccc2C)cc(OC)c1 61902878 KHTLGPBXPGYLNC-JOCHJYFZSA-N 431.492 3.739 0 3 IHAF C[C@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61925541 WNWCIPRFGAZPKD-OAQYLSRUSA-N 435.307 3.572 0 3 IHAF CNC(=S)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 2489222 LJZSWTOBTAIINR-IBGZPJMESA-N 433.618 3.758 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4050598 MBSPRCNTKDYRLS-IRLDBZIGSA-N 443.906 3.700 0 1 IHAF COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 5070843 GPOCPESPEZAFGI-VGSWGCGISA-N 425.573 3.767 0 1 IHAF COc1cccc(N2CCN(C(=O)c3cnc4c(-c5ccccc5)c(C)nn4c3C)CC2)c1 8603275 BKSLCWPPMJYFOW-UHFFFAOYSA-N 441.535 3.984 0 1 IHAF CC1(C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CCN1 13796219 PPEVFZUTESUNKZ-UHFFFAOYSA-N 445.951 3.605 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c[nH]c3ccccc13)CC2 28006895 SPNGKSNHBFBZOW-UHFFFAOYSA-N 435.568 3.677 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1CCOCC1)c1ccccc1 28953423 ASSAXYGADPLJMQ-XMMPIXPASA-N 427.495 3.780 0 1 IHAF COc1ccc2c(c1)OC[C@H](Cc1ccc(O)cc1)N(S(=O)(=O)c1ccc(C)cc1)C2 45340334 OANDWDCCHCDOFN-FQEVSTJZSA-N 439.533 3.904 0 1 IHAF Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1-c1nnn[nH]1 95564117 PKLKEFVLJVXDEP-UHFFFAOYSA-N 433.475 3.877 0 1 IHAF COC(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1 145565020 CSMUUHKAABTOJN-FZKQIMNGSA-N 439.493 3.688 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@H](O)[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C 255250554 OAPCBTAQFWATDG-JCZSZAIXSA-N 446.628 3.656 0 1 IHAF O=C(O)c1cc(F)cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12 586960307 OGKLFMZUSPHXEO-RUZDIDTESA-N 425.279 3.903 0 1 IHAF CNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587370865 YKCDDNIWSYSICG-GGAORHGYSA-N 441.480 3.714 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cn(CC(=O)N3CCOCC3)c3ccccc13)CC2=O 587475137 MITGIPRJTYODTK-XMMPIXPASA-N 448.519 3.865 0 1 IHAF Cn1c(C(=O)O)cc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587540171 LPKDZGYYRIEXGN-KXBFYZLASA-N 444.237 3.894 0 1 IHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1cncn1 587580915 JWHYUPDJSITFJZ-ZJSXRUAMSA-N 429.432 3.744 0 1 IHAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583029 PUHSWUMJXUSUQI-PMCQGFSISA-N 439.464 3.896 0 1 IHAF CC(=O)N1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587593539 KDWUUQQBRIKNEC-JYFHCDHNSA-N 444.487 3.764 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)C(=O)OCC 587599745 ZTMJXJBMCDBBCB-VNOPPTIDSA-N 442.464 3.635 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)N[C@H](C)Cc2ccc(F)c(Br)c21 587773805 JSTZISKFNXOZQW-MPBGBICISA-N 432.293 3.577 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)nc2c1 587783975 CCTOVYVNSHWRBW-QZTJIDSGSA-N 427.526 3.537 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(-n2cnnn2)c1 587866252 HLNSMPZGNXMGRK-UHFFFAOYSA-N 428.374 3.632 0 1 IHAF CN1CC[C@@H](N(C)C(=O)[C@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 653763869 OTZFLRLLDVAZQU-RBUKOAKNSA-N 435.597 3.737 0 1 IHAF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1-c1nc3nonc3nc12 962400328 ULPJBYYHTKYDGA-HSZRJFAPSA-N 426.505 3.743 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)NC1CCCCC1 2356423345 VVORZJWFMMDCHZ-ONTIZHBOSA-N 431.508 3.564 0 1 IHAF COc1ccc([C@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661444 YWTDRWBDTLCIRW-IBGZPJMESA-N 437.492 3.963 0 3 IHAF COc1cc(CNC(=O)Nc2nc([C@@H](N)c3ccccc3)cs2)cc(OC)c1OC 61927125 LQOGRYFKVYKIQT-SFHVURJKSA-N 428.514 3.539 0 3 IHAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C(C)C)CCCO2)C(=O)O)cc1 13442257 SSYLLNMYBQFPCH-DFBJGRDBSA-N 441.524 3.688 0 1 IHAF O=C1N(CC2CC2)[C@H](Cc2cccs2)[C@H](O)[C@@H](O)[C@@H](Cc2cccs2)N1CC1CC1 13756090 GWFKFFPLSALKEY-CZYKHXBRSA-N 446.638 3.611 0 1 IHAF COc1cc([C@H]2Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3O[C@H]2CO)ccc1O 14693266 FECLWLKPCOCFKF-JTHBVZDNSA-N 448.427 3.753 0 1 IHAF biogenic CN(NS(=O)(=O)c1ccc2ccccc2c1)S(=O)(=O)c1ccc2ccccc2c1 26263073 DPTPYNAQXSOKJR-UHFFFAOYSA-N 426.519 3.507 0 1 IHAF CCOC(=O)C[C@@H]1CCc2ccc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2C1 27327660 LZFHYABZQWQATF-GOSISDBHSA-N 449.551 3.655 0 1 IHAF O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1 34631145 CAUCBHGCKXUWGO-UHFFFAOYSA-N 448.292 3.774 0 1 IHAF COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NC4CCCCC4)[C@H]3C2=O)cc1OC 36382909 UORMDWCCERQMGF-XQFWAAQXSA-N 426.557 3.694 0 1 IHAF CN1CCN(CCCNC(=O)Nc2n[nH]c3cc(Cl)c(-c4ccccc4)cc23)CC1 49069592 XMWCYVHBUFSBOA-UHFFFAOYSA-N 426.952 3.642 0 1 IHAF COc1c(NCCCc2ccccc2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 72126945 SCUNYAMJRPWYRG-UHFFFAOYSA-N 425.460 3.809 0 1 IHAF O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21 95555707 QXPBZNWEPREKHB-UHFFFAOYSA-N 434.367 3.870 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 169621647 RYCUBFVMMAWZKH-AYYTVHOKSA-N 448.644 3.735 0 1 IHAF O=C1[C@@H]2[C@@H]3O[C@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@H]2C(=O)N1c1ccccc1 195152222 OHYGOJAFSXIBLN-CJRSTVEYSA-N 425.440 3.595 0 1 IHAF COc1ccc(Cc2nc(C)nn2-c2cc(CCc3ccc(C)cn3)nc(C)n2)cc1OC 205307010 RDIPHPIPRPTLJE-UHFFFAOYSA-N 444.539 3.771 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC(=O)[C@]23C)O[C@]12CC[C@@H](C)CO2 255273868 VSDHOXTXGGJBPB-JFHUQLQISA-N 444.612 3.864 0 1 IHAF COC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2n1 586931596 ZEKVBAJZPPHTFZ-UHFFFAOYSA-N 436.493 3.545 0 1 IHAF CC(C)(C)OC(=O)N1CCOC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347940 VVOLNICZNXCXBO-GBXCKJPGSA-N 443.471 3.896 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4cc(CC(=O)O)ccc4COc4ccccc41)[C@@H](C2)C3=O 587452893 MFHDDASFGHKMTG-RXFWQSSRSA-N 428.440 3.906 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(Br)cc12 587539156 CXOQWRADQVAICF-LAUBAEHRSA-N 438.233 3.964 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572122 NSUXWRJIHRCZBR-OOKCMDACSA-N 425.481 3.757 0 1 IHAF O=CNc1ccccc1[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575827 DOJDNZZTYBHSNN-XUZZJYLKSA-N 433.416 3.682 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccn(CC)n3)c(=O)c3ccccc23)cc1OCC 587668506 BHVQHXGGKJZLAW-UHFFFAOYSA-N 432.480 3.766 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587725423 DKKFRPGAJJWIJP-GIPWTMENSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587727382 BYMJDWJXFZDGDR-BIBXISHDSA-N 448.267 3.931 0 1 IHAF COc1cc2c(cc1OC)[C@]1(CCC[C@@H](N3CCC(CN(C)C)CC3)C1)N(C)[C@H](C)C2 962640027 YJYQJEJWOKFNIW-KCVHQNEMSA-N 429.649 3.992 0 1 IHAF CC(=O)Oc1ccc([C@@]2(c3cncc(Br)c3)NCCc3ccc(O)cc32)cc1 963340430 HBRCDZXGGJSCSO-QFIPXVFZSA-N 439.309 3.913 0 1 IHAF C[C@H](CCC(=O)c1nn[nH]n1)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1772610886 HMHOSIOVTPGNDG-FJVMNETGSA-N 444.620 3.789 0 1 IHAF COc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1 1857583910 WOJVWERYZZTHEM-UHFFFAOYSA-N 444.940 3.757 0 1 IHAF CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3ccc(Cl)cc3)c(=O)c2c1 1857774303 POTPHPIXODXBIT-ONNFQVAWSA-N 440.883 3.817 0 1 IHAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)C(C)=CC 2356417659 IDJVFSDISAHUHH-LLJLDELUSA-N 434.573 3.867 0 1 IHAF C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356448016 MOZIKWXTNVWDAB-VRCQNKIHSA-N 447.616 3.802 0 1 IHAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@@H]1O 2356599407 XHODRTXQJFAAJR-WIOPSUGQSA-N 429.557 3.868 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CCC[C@@H](CN)C4)C(=O)NC2=O)c2ccccc21 13861116 IKOOJYIIJHVITJ-MRXNPFEDSA-N 438.531 3.611 0 1 IHAF COc1cc(OC)c2c(c1)O[C@@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)CC(=O)[C@@]21O 14687685 YCRUGMHLZHDDGT-IMDCKVJKSA-N 446.455 3.665 0 1 IHAF Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=O)NCCN(C)C)cc24)CCC3)n1 14976364 WXSFBBIOPVGEJK-UHFFFAOYSA-N 440.551 3.706 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@@]4(C)[C@@H]3CC[C@]12C 26391702 VIEAYNHJEKMQJK-BKGOHCFPSA-N 448.648 3.933 0 1 IHAF C[C@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O 40943080 NGASNWUKBBDWEM-IBGZPJMESA-N 428.536 3.822 0 1 IHAF COc1cc(C(=O)OCc2ccccc2COC(=O)c2ccc(O)c(OC)c2)ccc1O 49807379 CYTQDYWRDYAMTP-UHFFFAOYSA-N 438.432 3.829 0 1 IHAF COc1cc([C@H]2NC(=S)NC(c3ccc(C)cc3)=C2CCC(=O)O)cc(OC)c1OC 58498670 OJDOKOVFNGPHHT-OAQYLSRUSA-N 442.537 3.816 0 1 IHAF CC(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3ccc4c(c3)CCO4)n2)CC1 84712825 BWEHDKHJYXMOIG-UHFFFAOYSA-N 448.548 3.666 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95664948 KPVCTMHNKVZWQT-OMNMMPEASA-N 438.527 3.668 0 1 IHAF COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@H](C2)N(C)CC[C@]314 100989916 SEZIWIPCUUCNMT-OAHAWELDSA-N 426.516 3.676 0 1 IHAF CCCS(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 103271452 FFFLDYLWTWFZBY-XEMDLRDOSA-N 445.412 3.811 0 1 IHAF COc1ccc(-c2cc(-c3ccoc3)c(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]2)cc1 116563834 VWPYPJQYNJIVCP-UHFFFAOYSA-N 431.448 3.999 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4-c4ccccc4)C[C@@H]3C2)n1 167180485 MQTXOZVHTGJKDC-SFTDATJTSA-N 434.565 3.517 0 1 IHAF COc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)nc1 169311639 COPXTXOPJMSBPF-UHFFFAOYSA-N 431.901 3.821 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CC[C@H](CO)CC3)CC2)ncc1Cl 261158831 QLNDTKSQFNLVBK-UAPYVXQJSA-N 442.991 3.989 0 1 IHAF Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 299814120 LLJUFFHMWHWQJA-WGSAOQKQSA-N 432.524 3.997 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C)nccc3[nH]2)c1 586929939 DKYJPUNBUKVFQT-UHFFFAOYSA-N 427.574 3.954 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CCO)cc3[nH]2)C[C@H](C)O1 586967804 FQLSKWWZVHUGHF-HOTGVXAUSA-N 449.580 3.947 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1 587004527 VZIKSVQGOJAZAZ-UHFFFAOYSA-N 448.346 3.947 0 1 IHAF Cc1cc(-c2nc3nccc(Br)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125808 RTGWPCRHQDVRAS-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF Ic1cnc2ccc(-c3nc4cc5c(cc4[nH]3)OCCCO5)cn12 587188428 SJRAHQXBGMRATD-UHFFFAOYSA-N 432.221 3.644 0 1 IHAF NC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587540504 AWUIJLHXNXKFJF-SIKLNZKXSA-N 425.824 3.613 0 1 IHAF COC(=O)c1cc(C=O)n2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cccc12 587588807 SJYVURUKHNNBAW-URXFXBBRSA-N 443.411 3.947 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1[nH]c(C)c(C(=O)NC)c1C 587866227 GYZADLLTCKLNQX-UHFFFAOYSA-N 434.418 3.961 0 1 IHAF O=C(C[C@]1(C(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1ccccc1 962642170 NUFGGHUBPKCJHP-YIXXDRMTSA-N 426.516 3.986 0 1 IHAF O=C1c2ccccc2[C@](O)(C(F)(F)F)c2cccc(-c3cnn(C4CCNCC4)c3)c21 1857566211 OWMDUNDQJHRLJO-JOCHJYFZSA-N 427.426 3.817 0 1 IHAF O=c1n(CCCCN2CCN(c3cccc4sc(F)cc34)CC2)nc2c(F)cccn12 1911584749 NUMVELFDJZDMIW-UHFFFAOYSA-N 443.523 3.591 0 1 IHAF NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)cc1 2503077 RUZZTBSPLOGDOG-UHFFFAOYSA-N 447.472 3.530 0 1 IHAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC 26019146 FQEKHKQUOZVDCE-SFHVURJKSA-N 445.947 3.628 0 1 IHAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1 28706674 KMMLBPMQPHFRKX-JOCHJYFZSA-N 433.464 3.714 0 1 IHAF COc1ccc([C@H]2CC(C(=O)NN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)cc1 28866913 LVXLKCNWNYGEEF-HXUWFJFHSA-N 449.338 3.673 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95894621 CCCMDIPFDONFPS-FDFHNCONSA-N 448.910 3.756 0 1 IHAF Cn1cc(-c2ccc(N3CCC(N4CCc5ccc(C(F)(F)F)cc54)CC3)nn2)cn1 103242995 XVMOOSRGRVWSLY-UHFFFAOYSA-N 428.462 3.927 0 1 IHAF CC(C)c1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186681 ALQQMBANBMLDRU-AHWVRZQESA-N 448.611 3.656 0 1 IHAF NC(=O)c1cc(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)cc([C@H](O)CO)n1 114603762 TZBIVDGZIQBEFX-LJQANCHMSA-N 434.370 3.564 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(N)=O)cc1 143172067 CBMGXXXERHWPTO-UHFFFAOYSA-N 432.411 3.921 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169343616 UXRPJOLTEOYLAV-CGNPMYTQSA-N 443.543 3.823 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 195060912 UXRPJOLTEOYLAV-YXUYFDPTSA-N 443.543 3.823 0 1 IHAF COc1ccccc1C(=O)N1CCN(C[C@@H](NCc2ccccn2)c2ccc(F)cc2)CC1 198335571 MONHWVMCOTWFHP-XMMPIXPASA-N 448.542 3.518 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(=N)N)cc4[nH]3)CC2)cc1 586954892 JVKFNYIMPPBLFE-UHFFFAOYSA-N 425.558 3.539 0 1 IHAF CCS(=O)(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 586999533 GCKQVZGCKQVVDO-UHFFFAOYSA-N 449.282 3.598 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)c(F)cc3[nH]2)s1 587023455 BIDOTPRMCCPUDX-UHFFFAOYSA-N 428.287 4.254 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C(F)(F)C1 587131900 FPHKTUZPXDCKLW-ZDUSSCGKSA-N 446.458 3.592 0 1 IHAF CN1N=C(C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587335601 HTEQEOJPTMDKIH-HYBUGGRVSA-N 432.407 3.676 0 1 IHAF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CCN1CCOCC1 587579284 UBWZOWBBDJSIFN-OZXSUGGESA-N 448.519 3.846 0 1 IHAF CC(C)c1noc(-c2ccc(NC(=O)CCC[C@@H]3NC(=O)[C@H]4CCCC[C@H]4N3)cc2)n1 618014568 CUSZAILGTVTFPT-OTWHNJEPSA-N 425.533 3.573 0 1 IHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1 653851654 OGJSNZSJOJMCBV-UHFFFAOYSA-N 435.505 3.981 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962697189 LRXFGVGSAKECMN-MGPUTAFESA-N 443.393 3.733 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21C=C(C(=O)O)OC1(C)C 963853741 HTNKGBDXHFZZES-IQMFZBJNSA-N 431.485 3.604 0 1 IHAF CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772639258 VPKLFXJSMZEVAR-SFHVURJKSA-N 426.423 3.710 0 1 IHAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccccn1)CCc1cc2c(cc1-3)OCO2 1857602871 RITLSXOLELBFJB-UHFFFAOYSA-N 427.436 3.702 0 1 IHAF CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccccc3)cc2c1C(N)=O 1857653509 GJTLDKXJZLWVAR-UHFFFAOYSA-N 446.554 3.676 0 1 IHAF COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@@H]2C)c1=O 2356408359 DLKYWTQMMDJTIW-CZADTTEFSA-N 443.540 3.971 0 1 IHAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2)[C@@H]1c1c[nH]c2ccccc12 2469356 IVLCNRIGUAXUJN-ZEQRLZLVSA-N 430.552 3.681 0 3 IHAF COc1ccc(OC)c(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 8587877 LOBZDIILSCCFBR-UHFFFAOYSA-N 426.476 3.971 0 1 IHAF COc1ccc([C@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27733091 KEBVWAWRPKKKAC-LEWJYISDSA-N 432.517 3.508 0 1 IHAF C[C@@H]1CNCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1 29564129 KBDZRILTKOSYJR-CYBMUJFWSA-N 446.386 3.677 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@@H]2O 40862024 KYGXFLIBLYFPAZ-BPUDTRNYSA-N 440.492 3.878 0 1 IHAF biogenic NC1=NC(=O)N=C(N)C1[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 49694920 TZIIZTWMBDPMPJ-CQSZACIVSA-N 431.279 3.530 0 1 IHAF O=C(NCCCC[C@H](CO)NC(=O)c1coc(-c2cccs2)n1)OCc1ccccc1 82085027 IPYFTALPKMVOTN-QGZVFWFLSA-N 443.525 3.591 0 1 IHAF O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccc(Cl)cc1Cl 95563515 RMLYKVSQDNDWFU-UHFFFAOYSA-N 441.336 3.852 0 1 IHAF N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1 101402997 DMNMXJKWEZEVSV-ISTRZQFTSA-N 429.437 3.520 0 1 IHAF CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(C)cc(C)c3nc-2n1)c1ccccc1 101636374 RYTCZAHYDFDMGC-UHFFFAOYSA-N 449.536 3.763 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(-c2ccncc2)cc1 115037910 AJCWTVGMBUFOPG-UHFFFAOYSA-N 439.855 3.694 0 1 IHAF O=C(c1cccc(-n2ccnn2)c1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1 149539273 YCTDZUQKETWFKM-FQEVSTJZSA-N 435.434 3.744 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 169621655 AJYSEUOXJDRNAO-PXSMEGGWSA-N 446.628 3.656 0 1 IHAF CCOc1cc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687200 YZESJOSEJKOJRJ-FGZHOGPDSA-N 433.460 3.578 0 1 IHAF CCNc1nc(Nc2cc(OC)c(C(=O)NCCOC)cc2Cl)ncc1C(F)(F)F 169705091 HUMIQRYTEJRFMY-UHFFFAOYSA-N 447.845 3.709 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)nc3)C2)cc1 169709233 LMQTYIOPSXTDIA-UQASEVPWSA-N 431.483 3.970 0 1 IHAF COCC(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202711211 GQRMKKNRJRWCJA-FQEVSTJZSA-N 432.480 3.812 0 1 IHAF FC1(F)CC[C@H](Nc2nc(N[C@@H]3CCOC3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 223150849 HBTPVNIAECEEFE-WDEREUQCSA-N 430.381 3.753 0 1 IHAF Nc1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3ccnc(N)n3)cn2)cn1 224763489 XXEVVJOWFGJAEC-UHFFFAOYSA-N 425.374 3.971 0 1 IHAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 253688773 CITPUJYNYUEWLI-OULHAVTHSA-N 443.712 3.984 0 1 IHAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610907 YJSXYWIQRNBGNS-LAHPKLRZSA-N 444.505 3.807 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587718047 HQLMPCKVCDKRGU-LZVRBXCZSA-N 430.268 3.632 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587739394 AXNIIJPWJSHYAB-XJKSGUPXSA-N 443.357 3.793 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587742830 UELXWZAZAAWFPV-YEJXKQKISA-N 435.337 3.853 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766135 FOJNVDJFEZOALQ-PYDSDUHUSA-N 431.305 3.813 0 1 IHAF Cc1cc(-c2nc(-c3cc(C)c(OC[C@@H]4CCC(=O)N4)c(C)n3)no2)cc(CC(C)C)n1 653764469 SDCQNJRPSLMFIT-SFHVURJKSA-N 435.528 3.975 0 1 IHAF CC(C)[C@@]12C[C@@H](NC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/C1CCCCC1 653894821 QYMRNNCTKLREFR-RRYXBOBMSA-N 447.616 3.762 0 1 IHAF CCOC(=O)C[C@]1(c2cccc(F)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627030 FCONSXBVCKMQBL-YLJYHZDGSA-N 441.377 3.520 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962643712 XULNSOAJKMWKHW-OYLFLEFRSA-N 429.488 3.751 0 1 IHAF COc1ccccc1N1CC2(CN(CCCSc3nnc(-c4ccccc4)n3C)C2)C1 1772596700 HHNGFUDNXPRRFY-UHFFFAOYSA-N 435.597 3.795 0 1 IHAF COc1c(OCCCCN2CCOCC2)cc(O)c2c(=O)cc(-c3ccccc3)oc12 1772602857 LMPUTGCSKSYAHZ-UHFFFAOYSA-N 425.481 3.665 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1 1857644595 BXXSUKXLGSQFEO-HXUWFJFHSA-N 435.867 3.639 0 1 IHAF CC1=C[C@H](CNC(=O)CN(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356314627 ZQVOBKVBNMFFGE-NSHGMRRFSA-N 428.552 3.951 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356640976 AEDBOXCTQDATMF-NAKDCFFISA-N 446.628 3.944 0 1 IHAF CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccccc4OC)c3C2=O)CC1 9838879 IVNYXROHLTWWPW-UHFFFAOYSA-N 437.496 3.524 0 3 IHAF CCO[C@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@@H](c2ccccc2)[C@@H]1CCCO 13118599 PIUWDTZDUICJMW-MHPIHPPYSA-N 435.524 3.628 0 3 IHAF COc1ccc(CCNC[C@H](O)COc2ccc(CCOCC3CCC3)cc2)cc1OC 25971242 VRRJKJKRWMVGEE-QHCPKHFHSA-N 443.584 3.635 0 1 IHAF CN1CCN(c2ccc3nc(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)[nH]c3c2)CC1 26500112 IEPDCHUPHGCHRZ-UHFFFAOYSA-N 440.507 3.936 0 1 IHAF COC(=O)c1ccc(Br)c(CSc2nc3ccccc3n2CC(=O)O)c1 38210383 KNYPSTYRNRZYFG-UHFFFAOYSA-N 435.299 3.962 0 1 IHAF CN(C)C(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1ccccc1 40848547 ULNCPHZNOMRNFX-ASSNKEHSSA-N 434.920 3.764 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccncc2)CCO3)C1 55168386 ISBQJDGNPJIEMO-HSZRJFAPSA-N 436.600 3.557 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95875155 BCHMWOFCFGOAQM-HBMCJLEFSA-N 444.373 3.906 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95893503 HIPZOKMVEPYQHM-YTFSRNRJSA-N 431.467 3.847 0 1 IHAF CN(CCO)c1ccc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cn1 96270025 ZOEQWZRZNAWMFB-UHFFFAOYSA-N 435.568 3.995 0 1 IHAF C[C@H]1C[C@@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 144091713 BYFQNMWZRKKFRI-LSDHHAIUSA-N 435.482 3.987 0 1 IHAF CC(C)(C)NC(=O)[C@H](c1cncnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(C)(C)C)cc1 145279258 QJQKIPGAULWYQK-FQEVSTJZSA-N 434.544 3.800 0 1 IHAF O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O 169303317 CENUFSLZJTXDBJ-YTFSRNRJSA-N 432.520 3.659 0 1 IHAF COC[C@]1(OC)CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207137142 VGXDZFUDFORHAN-FQEVSTJZSA-N 428.539 3.858 0 1 IHAF O=C(c1ccccc1)c1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 587134970 YMOXTGTUMIZSMN-UHFFFAOYSA-N 445.422 3.690 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239681 NFPIRRRABNGHAP-JKXTWKSPSA-N 449.573 3.521 0 1 IHAF O=C(O)c1cc2c(nc1O)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344611 HJFWNJNWJFEPCB-GBXCKJPGSA-N 435.407 3.921 0 1 IHAF CCCN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(Br)ccc21 587417551 LSXPWDHPHPADOV-VFNWGFHPSA-N 428.282 3.857 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cccc4c(I)n[nH]c14)[C@@H](C2)C3=O 587427424 ICZPEMXDRDEKRD-SJCJKPOMSA-N 432.217 3.665 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cccc(Br)c12 587538803 BVFZVBOFWDEOMB-DYESRHJHSA-N 438.233 3.964 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCNC(C)=O 587571839 MRCFNGWDRDTMJL-RDGATRHJSA-N 449.459 3.619 0 1 IHAF COCCOc1cc2c(cc1[C@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)OCO2 587831909 AKDZPAHTAAKETL-YBTHPKLGSA-N 438.293 3.966 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842677 WJFJCKJYZMMZHC-PWJLMRLQSA-N 433.730 3.513 0 1 IHAF CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(SC)nc12 653725026 NMBFEWCMSLJPST-UHFFFAOYSA-N 429.590 3.502 0 1 IHAF O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)N1CCN(c2cccc(Cl)c2)CC1 1857605587 MSWPRVWDGXHYRO-UHFFFAOYSA-N 447.410 3.854 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@@H](O)CC(=O)O)O[C@H]1[C@H](CC)[C]1C=CN(C)C=C1C(=O)O 2356305630 RXWMVSOCQYQEJU-QEBGPEBRSA-N 436.569 3.840 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356408096 UTSMACJXUMPFQH-LKCSFNLVSA-N 448.644 3.735 0 1 IHAF Cc1cnc(C)c(-c2cnn(C(C)(C)C(=O)NCc3ccccc3Br)c2)n1 205214706 PPHRORJFQAIYHL-UHFFFAOYSA-N 428.334 3.771 0 3 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 769408 RGRNYZGLBPMQFL-ZWSUVBHBSA-N 431.536 3.885 0 1 IHAF O=C(NCCOCCO)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055166 XQWSPJGXWBUZAC-FYYLOGMGSA-N 438.911 3.710 0 1 IHAF C[C@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 5082614 FZQYVSVNAAICAM-AVRDEDQJSA-N 434.561 3.628 0 1 IHAF CC1(C)CC(=O)N(CCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1 13678549 UDSHNEUEZSPXAV-UHFFFAOYSA-N 425.495 3.783 0 1 IHAF COc1cc2nc(NCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC 27634051 YWNXOMJYZMQJDS-UHFFFAOYSA-N 427.505 3.567 0 1 IHAF CN(C)[C@H]1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1 28362602 SFAKEEPHCBECHV-SFHVURJKSA-N 431.471 3.649 0 1 IHAF CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc(F)c4)CC3)c(F)c2)C(=O)O1 28364146 BYYPOHBDHWGXHC-IBGZPJMESA-N 446.523 3.506 0 1 IHAF CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 34804199 HPLHOKOTNJQVJU-MRXNPFEDSA-N 437.384 3.826 0 1 IHAF CCCOc1cccc(-c2ccc(CCC[C@@H](P(=O)(O)O)S(=O)(=O)O)cc2)c1 40866519 LCVHMLWCRKMTRB-IBGZPJMESA-N 428.443 3.857 0 1 IHAF c1cc(OCc2ccc(COc3cccc(C4=NCCN4)c3)cc2)cc(C2=NCCN2)c1 43065300 ATCRVBZPWNRIPR-UHFFFAOYSA-N 426.520 3.544 0 1 IHAF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1csc(-c2ccccc2)n1 82073821 SBVYTMCFNFXWKO-UHFFFAOYSA-N 448.592 3.663 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82209951 IAOLQIGADONBJJ-VXKWHMMOSA-N 430.589 3.720 0 1 IHAF O=C(CCCOc1ccc(Cl)cc1Cl)N[C@H](C[C@@H]1NCc2ccccc21)C(=O)O 84730510 UCNPNVDHYOUWLU-ZWKOTPCHSA-N 437.323 3.956 0 1 IHAF COc1ccc2nnc(-c3ccc4cc(F)cc(OCC5(F)CCNCC5)c4n3)n2c1 96175102 LSRFJFLUAZLYAC-UHFFFAOYSA-N 425.439 3.563 0 1 IHAF Cc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3nnc(C)c-3c2N)cc1Cl 137491978 BYKWPTCACNXGLT-UHFFFAOYSA-N 444.992 3.970 0 1 IHAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21 169309861 YARXAQOOCYBPAE-YTTGMZPUSA-N 448.544 3.815 0 1 IHAF COc1c(Br)cc(/C=C/C(=O)NCCCN2CCCC2)cc1Br 169346604 PWMXUYOOAXQUFP-AATRIKPKSA-N 446.183 3.836 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 169359534 UIVKNRTZXOCUIF-PCRUXHDGSA-N 448.412 3.546 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)ccc1[S@](C)(=N)=O 169684956 GKJRCQIJVHMRJB-KPHLJTLVSA-N 442.383 3.898 0 1 IHAF Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711356 ZTNPOVSTOYSTMQ-MHZLTWQESA-N 446.547 3.575 0 1 IHAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1Cc1cc2c(o1)CC[C@]13C[C@]21[C@H](O)O[C@H]3c1ccoc1 238748622 LQSIMKJQOCIWJH-ZWPSEERBSA-N 440.492 3.578 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]2[C@@](O)(C(C)C)C[C@@H](O)[C@]12C 238785250 AINRTNFDFBTYDD-YOACSHNHSA-N 434.573 3.867 0 1 IHAF Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl 473113805 HMVJSLZLZZJKHU-UHFFFAOYSA-N 442.354 3.587 0 1 IHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Oc5ccccc5)cc4[nH]3)c2N)C1 586954894 IKHPPUVKAZVQMK-UHFFFAOYSA-N 434.521 3.922 0 1 IHAF Cn1nc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c(I)c1C(=O)O 587179870 HYJCRLPCUOVUGG-UHFFFAOYSA-N 437.024 3.573 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Oc3ccccc3)cc2[nH]1 587227429 MJFKGDZEVMOHNT-UHFFFAOYSA-N 430.464 3.898 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1ccc(Br)cc12 587539153 CXOQWRADQVAICF-DYESRHJHSA-N 438.233 3.964 0 1 IHAF O=C(OCC1c2ccccc2-c2ccccc21)N1CCc2cc3c(O)nc(O)nc3nc2C1 587557024 FPJPGVRMLXIXTH-UHFFFAOYSA-N 440.459 3.743 0 1 IHAF CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1 653866586 BDKKMMXHTHOEBI-UHFFFAOYSA-N 434.931 3.873 0 1 IHAF COc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N(C)CC(C)C)CC3)c2)c1 1772620483 OHWXBAAFSYKRTN-UHFFFAOYSA-N 438.572 3.669 0 1 IHAF CC(C)CCC[C@@H](C)CCc1cnc(NCC(P(=O)(O)O)P(=O)(O)O)s1 1857589023 ZEJFMNLDIRSBQU-GFCCVEGCSA-N 428.428 3.632 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C(F)(F)F)n2)C1=O 1857590627 MNWMAFFICUVGRW-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5O 2356746590 FSKLZSPCEUEGAS-HKPRTCIXSA-N 435.605 3.516 0 1 IHAF O=C(COC(=O)CNC(=O)c1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 11405026 QUYIVHJZYMFJCW-UHFFFAOYSA-N 449.212 3.924 0 3 IHAF CC(C)(C)c1[nH]n(-c2ccccc2)c2nc(=O)c(CNCc3ccc4c(c3)OCO4)cc1-2 100087920 XSNOIGMPNQTIHN-UHFFFAOYSA-N 430.508 3.981 0 3 IHAF Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(O)c1 13815779 BYVAPURPCHCYSP-UHFFFAOYSA-N 427.891 3.765 0 1 IHAF COc1cc([C@@H]2CC(=O)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC 27091542 IOMFLGBQEBUJLR-NSHDSACASA-N 429.856 3.831 0 1 IHAF CCOC(=O)C[C@H]1CCc2ccc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2C1 27327664 LZFHYABZQWQATF-SFHVURJKSA-N 449.551 3.655 0 1 IHAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](OCC3CC3)C[C@H]1C(=O)N2 33935461 VPHAIKAMUNQRNV-JXFKEZNVSA-N 426.900 3.977 0 1 IHAF biogenic O=C(Nc1ccc(Cn2cc3c(=O)[nH]cnc3n2)cc1)Nc1ccc(C(F)(F)F)cc1 40393869 YVSRGOWJPQLBKS-UHFFFAOYSA-N 428.374 3.831 0 1 IHAF CC(C)C[C@H](N)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 45369980 LTRQSZPORQBHNI-IBGZPJMESA-N 447.539 3.738 0 1 IHAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccccc2)C1)N1CCCC1 72177214 VECYVIQGOZMSSQ-HYBUGGRVSA-N 440.547 3.940 0 1 IHAF COc1ccc(Oc2nc(NCc3cccc4ccccc34)nc(N(C)CCO)n2)cc1 82066421 MJIXFNFQQQAMNS-UHFFFAOYSA-N 431.496 3.866 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCCc3ccccc3F)ncnc21 82180904 MHBPCFCJGQNQRK-UHFFFAOYSA-N 446.530 3.541 0 1 IHAF COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(F)cc2)c2ccccc21 84616137 AUMFSVOAGVFNOW-UHFFFAOYSA-N 432.451 3.846 0 1 IHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cc[nH]n3)cc2o1 84652257 QFIOHNYLDFEJQU-UHFFFAOYSA-N 426.484 3.650 0 1 IHAF COc1ccccc1N1CCN(Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1 95561506 RMDQSWIVOHIFNT-UHFFFAOYSA-N 431.580 3.954 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccncc1 95893776 KHQCGPFIMREZJF-VJBWXMMDSA-N 436.462 3.741 0 1 IHAF CC(=O)N(C)CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144845112 FCYJVQRKCJAVNH-JOCHJYFZSA-N 445.441 3.723 0 1 IHAF CC(C)n1c(NC(=O)c2ccc3cc4n(c3n2)CC(C)(C)CNC4=O)nc2ccccc21 147166684 NQXBMUAFKYZLNH-UHFFFAOYSA-N 430.512 3.989 0 1 IHAF O=C(N[C@H]1CC[C@@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCCO1 165858482 DFGBXHILEMKPIA-HYVJGQCMSA-N 434.540 3.951 0 1 IHAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354637 CHUKXJUVKMGSDF-ZJQURUERSA-N 443.385 3.994 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCOCC2)cc1Cl 201538811 BRGVXQCVUSFPLQ-UHFFFAOYSA-N 436.892 3.705 0 1 IHAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3cccc(N)c3)n21 223491250 FDKSNPXUVSQPQD-INIZCTEOSA-N 430.430 3.936 0 1 IHAF OC12C[C@H]3C[C@@H](C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2 261174970 URFXBQPKXUWFFL-XFEAJZGZSA-N 426.483 3.706 0 1 IHAF CC[C@@H]1c2ccc(O)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@@]4(C)O3 504581637 WFNORGSBXRKKDN-FCIDDRMESA-N 425.569 3.725 0 1 IHAF biogenic CS(=O)(=O)/C=C\c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586923783 VPLHDQHLONDUHV-FPLPWBNLSA-N 427.379 3.988 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCO5)CC2)cc1 586954541 FIQVWSHLZMCJIE-UHFFFAOYSA-N 427.526 3.983 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587174278 FWOAJNCXAJRRMT-AWEZNQCLSA-N 431.265 3.975 0 1 IHAF CN1CCN(c2ccc3nc(-c4cccc(C(=N)NC(=O)OC(C)(C)C)c4)[nH]c3c2)CC1 587202699 GNWZXSWDVSXPQO-UHFFFAOYSA-N 434.544 3.832 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)cccc12 587543735 IWJRDPVRPDHVCA-HRAATJIYSA-N 438.233 3.964 0 1 IHAF CCOC(=O)c1cc(Br)c2nc(-c3c(C=O)ccc(OC)c3OC)[nH]c2c1 587785693 FLOBXRKORPHVBJ-UHFFFAOYSA-N 433.258 3.999 0 1 IHAF C[C@@H](N)C[C@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926835 MYBRLQOOBLWLHO-AWKKRCEGSA-N 436.483 3.903 0 1 IHAF NC(=O)COc1ccccc1[C@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816650 GMGJYYDXDRRHHK-RUZDIDTESA-N 427.504 3.846 0 1 IHAF COCCC[S@@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N 1772573617 BFLRCBSXUWAVFZ-GDLZYMKVSA-N 447.611 3.855 0 1 IHAF CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(F)ccc32)cc1 1772586423 YBYOENIDMIZUEF-UHFFFAOYSA-N 429.561 3.888 0 1 IHAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)CCc3ccccc3)CCN21 2356302796 BQWBVMJTAKBSSY-JOCHJYFZSA-N 439.987 3.720 0 1 IHAF CC[C@H](C)C1=N[C@](C(=O)NC=Cc2c[nH]c3cc(Br)ccc23)(C(C)C)NC1=O 2356520882 BYSHQQIXWYAENH-YEJXKQKISA-N 445.361 3.987 0 1 IHAF CCC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356571619 WKGXOOPPELFFLY-VQKOSZOPSA-N 446.540 3.905 0 1 IHAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776787 WCQLASMFKOLNCY-ICSRJNTNSA-N 445.629 3.900 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCc1ccccc1Br 2492966 ZNWCJRCRCIIJEC-UQBMCXILSA-N 437.378 3.818 0 1 IHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1 13761498 YJGADOCQUFXVMH-SANMLTNESA-N 446.455 3.831 0 1 IHAF Cc1ccc2c(OCC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 40939437 GHGGALKHUTUYDT-UHFFFAOYSA-N 445.519 3.848 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)N[C@H]1CCCc2ccccc21 45334386 IVKFBGNLUYZKLZ-QGTPRVQTSA-N 426.586 3.693 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82070480 CJFALIADPOXSGI-AWEZNQCLSA-N 447.413 3.983 0 1 IHAF O=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1 84689098 IAMSGDHGEMFJQC-INIZCTEOSA-N 444.413 3.603 0 1 IHAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)C(C)(C)C)C1(C)C)c1ccccc1 84706087 XVBWTZHNQZHFHR-QGZVFWFLSA-N 427.549 3.885 0 1 IHAF Nc1ncccc1-c1nc2cccnc2n1-c1ccc(CNC(=O)Cc2ccccc2)cc1 95578774 KUZJNSZAXWUWCY-UHFFFAOYSA-N 434.503 3.924 0 1 IHAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1cccc(Cl)c1)c1ccccc1O2 95593146 ZKORVAPMPFVOJG-UHFFFAOYSA-N 441.959 3.626 0 1 IHAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)N(CC3CCCC3)[C@@H]21 95881821 QEPNFHJXKIVVNT-JAJUBALQSA-N 447.579 3.674 0 1 IHAF COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@@H](C[C@H]2O)C3(C)C)CC1 100640580 LMHQMJCUYXWZDL-SNYIIPAISA-N 431.598 3.573 0 1 IHAF CC(C)S(=O)(=O)N1C[C@H]2[C@@H](C1)[C@]2(CNC(=O)c1ccc(Cl)cc1Cl)CC1CC1 103271455 DJLVNAKYYJXROB-XEMDLRDOSA-N 445.412 3.810 0 1 IHAF O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@H]2C1 116821892 DHUXGFAIUQGLHZ-NHCUHLMSSA-N 436.519 3.742 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc4ccccc4n2)C3)n1 226051076 BOIVPFOYSUFNKD-DQLDELGASA-N 437.507 3.648 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299884089 SMKAILQYTWOQQL-VFSLUADLSA-N 428.916 3.860 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(-c3nc(Cl)cnc3Br)nc2c1 587005657 OYVBYSQCILAMOC-UHFFFAOYSA-N 446.486 3.985 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccc(O)c4[nH]2)cn3C2CC2)CC1 587172925 QSIVFUKOYARMQU-UHFFFAOYSA-N 447.514 3.866 0 1 IHAF Nc1ccc(-c2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)cc1N 587193224 GAHACNHTRVKOIP-UHFFFAOYSA-N 429.524 3.914 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nc2c1 587223908 ONGVRUGEGNOELG-UHFFFAOYSA-N 431.876 3.582 0 1 IHAF O=C([C@H]1CCCN(c2ncccn2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661932 UBLSKFJGWMZWHS-KRWDZBQOSA-N 429.455 3.549 0 1 IHAF O=C1N[C@@H]2CCCCC[C@@H]2C[C@@H]1C(=O)NC1(c2noc([C@H]3CCCO3)n2)CCCCCC1 618015019 MUZLTQKMJQZZMZ-FCGDIQPGSA-N 444.576 3.672 0 1 IHAF CC1=C2C(=NC3=C([C@@H]2c2ccoc2)[C@@]2(CC(C)(C)C3)NCCc3nc4ccccn4c32)NN1 962989289 ZLJGHPZSMUDOIT-QFQXNSOFSA-N 440.551 3.920 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H]2CN[C@@H]2C1 1772579098 YCCRVXKTYHFHPN-AUUYWEPGSA-N 428.414 3.875 0 1 IHAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCSCC2)nc2ccc(OC)cc12 1772655033 HNRHYRQXZSPTGO-UZCJZYLFSA-N 427.614 3.950 0 1 IHAF C=CC(=O)N1CC(CCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc2)C1 1857590690 XESRCQBTXDNFSV-INIZCTEOSA-N 435.528 3.703 0 1 IHAF O=C(CCNCC1CCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857594984 VJIJQKWDRMUSFT-UHFFFAOYSA-N 427.599 3.784 0 1 IHAF COC(=O)[C@]1(O)C(=O)[C@]2(C)CC[C@H](C(C)C)[C@H]2c2cc(C)c(Br)c(O)c21 2356408168 WTZGVMPCXJOOJF-IFBOVGNNSA-N 425.319 3.562 0 1 IHAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760343 SMEWYKZAIFYJAP-UYAOXDASSA-N 445.629 3.900 0 1 IHAF Cc1ccc(-n2nc3c(N4CCC[C@H](C(=O)N5CCCCC5)C4)nnc(C)c3c2C)cc1 9224390 KWBVIKWUTJKNCK-FQEVSTJZSA-N 432.572 3.970 0 1 IHAF COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1 13831582 HQUIEUONYYTHEW-QGZVFWFLSA-N 448.479 3.652 0 1 IHAF COc1ccccc1CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 16033031 ZCZAKTXYTRHCCK-RCZVLFRGSA-N 437.499 3.963 0 1 IHAF biogenic CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCC(=O)O)n1 28463394 XEXXDOAZYRMIKT-UHFFFAOYSA-N 428.485 3.506 0 1 IHAF CCN(CC)c1cc(OC)c(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29211147 HGYKDYRWKCTKGW-LJQANCHMSA-N 445.991 3.826 0 1 IHAF CC(=O)O[C@@H](CO)COC(=O)[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C 39013505 DQLJXHAJXQDQAP-KOUISDIFSA-N 438.605 3.864 0 1 IHAF COc1ccc(/C=C2/C[C@@](CO)(COC(=O)c3ccc(C(F)(F)F)cc3)OC2=O)cc1 40892391 SWFSVQVZKSYKNO-KGGGBHMPSA-N 436.382 3.632 0 1 IHAF CCn1nc(C)c2c1CCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2COc1ccc(C)cc1 49033572 AEGZZSHIIWIBBQ-UKILVPOCSA-N 432.568 3.985 0 1 IHAF COc1cccc2c1CN(C[C@@H](CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2 87722233 OUBHWPADUALDCK-IBGZPJMESA-N 425.504 3.532 0 1 IHAF Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@@H](CC(C)C)C(=O)Nc1nccs1 95604478 QTOXAGVEUWUAJL-KRWDZBQOSA-N 437.587 3.555 0 1 IHAF Cc1cccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)c1 96285714 SIYHLWLLJDAJRY-UHFFFAOYSA-N 447.630 3.706 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102523 RSHUECPBXOMFTQ-QBHSBMGKSA-N 425.978 3.606 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OC)c1 169363656 DBNVSRVFBCRPDT-ITDREBDPSA-N 444.487 3.514 0 1 IHAF Cc1cc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144689 BYJDWBYOPKLMCL-UHFFFAOYSA-N 425.441 3.690 0 1 IHAF CN1CCN(c2ccc3nc(-c4ccccc4N(C)C(=O)c4ccccc4N)[nH]c3c2)CC1 587198403 ITIHOSWNWDCJOJ-UHFFFAOYSA-N 440.551 3.841 0 1 IHAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569367 IAQOUXGTOLDUDR-GBXCKJPGSA-N 438.407 3.960 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cnn(-c3cccc(Cl)c3)n2)N1 962629034 GOLJCUJKFWFHRS-DOTOQJQBSA-N 438.793 3.508 0 1 IHAF Cn1ccc(C(=O)C[C@@]2(C(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)n1 962949769 CXSFYPAPXKJSOD-HXUWFJFHSA-N 443.416 3.824 0 1 IHAF Cc1c(N(CCC2CC2)S(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)sc2ccccc12 1772643914 HGLBEMBLBVRYOR-UHFFFAOYSA-N 440.554 3.780 0 1 IHAF COC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 1857557287 KTCYQJAKQPKENR-INIZCTEOSA-N 430.457 3.647 0 1 IHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1F 1857581854 OHLXJIPGZRTBKM-UHFFFAOYSA-N 431.471 3.651 0 1 IHAF CC1(C)CN(C(=O)c2ccccc2F)C[C@H]2CN(C(=O)c3ccc(Cl)cc3)CCN21 2356303494 WVDRLODHXUPXKV-GOSISDBHSA-N 429.923 3.540 0 1 IHAF CC[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@H]3CC[C@@]21C 2356338508 ZFTUVYVXVWUVOQ-HIMLIXMGSA-N 432.557 3.888 0 1 IHAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C[C@@](O)(C(C)C)[C@@H]12 2356417661 IDJVFSDISAHUHH-RZIWAKEYSA-N 434.573 3.867 0 1 IHAF COc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61928024 VTDMAXVUEPIZGX-HXUWFJFHSA-N 441.509 3.851 0 3 IHAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3F)CC2)CC1 22926681 ZRQBXDZAXYTVDU-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF O=C(COc1ccccc1)N1CCN(c2nccc(Nc3ccc4ncsc4c3)n2)CC1 39300880 IVMFPVCOTJWHCR-UHFFFAOYSA-N 446.536 3.558 0 1 IHAF COCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc(F)cc1 82141671 CJHQVZGAXHIVJB-UHFFFAOYSA-N 428.895 3.967 0 1 IHAF O=C(Nc1ccccc1Cl)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894382 QKXASKDRYKSNBV-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@H]2CC3(CCCC3)Oc3ccccc32)cc1F 169704458 STJAIVWIFCMIKB-IBGZPJMESA-N 447.532 3.833 0 1 IHAF N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CC[C@@H]1F 216699803 LPHDIQKURFDTPO-WMLDXEAASA-N 439.445 3.689 0 1 IHAF COC1=C(OC)[C@H](OC)[C@H]2C(=C1)[C@H]1O[C@@H](c3cc(OC)c(OC)c(OC)c32)[C@H](C)[C@@H]1C 238738199 TWEHALYYGHWEJS-KQNWRLBRSA-N 432.513 3.981 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCCF)[C@H](c1ccc(I)cc1)C2 253825364 ZGXAYJRDGRNZLT-QAETUUGQSA-N 431.289 3.760 0 1 IHAF CCC(C)(C)c1ccc(OCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587565484 JRUDWBVYWRWUTI-UHFFFAOYSA-N 443.569 3.850 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587731798 ZZFUPKQXNKEQPT-BIBXISHDSA-N 438.268 3.637 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797059 LPEIOGLYTITDBF-KBARZSOFSA-N 444.341 3.860 0 1 IHAF CCN1c2ccccc2[C@@]2(CS1(=O)=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587845350 QISRRFRHNJARDB-HXPMCKFVSA-N 439.350 3.536 0 1 IHAF O=C1N[C@H](n2nc(C3CC3)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N[C@@H]2CCCC[C@@H]12 618016504 YOGJYITYZKNNSF-QNDPDPTGSA-N 437.588 3.650 0 1 IHAF CN1CCC(CNc2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1 653710289 OSJSDMAFMNSAJZ-UHFFFAOYSA-N 433.438 3.816 0 1 IHAF COc1ccc2c(c1)[C@](CC1OCCO1)(c1ccc(OC)c(OC)c1)N(C(C)C)CC2 962090496 LHGDODJNNAHNGP-VWLOTQADSA-N 427.541 3.986 0 1 IHAF CCN(C(=O)C[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1 962643220 PPRPFDULYIESSB-UIOOFZCWSA-N 431.536 3.992 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCN(Cc4ccccc4)C[C@H]3F)N12 962676212 YCRCQPYCDNZDHK-DNRSQYFGSA-N 433.527 3.773 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccc2C(F)(F)F)C1=O 1857560233 LYDQCJJNPZBLSS-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF COc1cc(C2=CC=CCc3c2ccc(OC)c3OP(=O)(O)O)cc(OC)c1OC 1857598435 DBPOHRSZACOGPS-UHFFFAOYSA-N 434.381 3.737 0 1 IHAF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2c(F)cc(Cl)cc2F)c1=O 1857610687 BEEJCABMLRUKCE-UHFFFAOYSA-N 433.842 3.721 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)C1 2356541677 GDFVLFBHNREYBP-DDBOLWCMSA-N 448.644 3.735 0 1 IHAF CC(=O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356661078 RVVLLKYLBUUJGM-PDHDMTPESA-N 432.557 3.902 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@@H]2CC(=O)Nc2cccc(O)c2)no1 2356861146 UFYKARAAJGGLRQ-RTWAWAEBSA-N 448.567 3.809 0 1 IHAF CC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 756306 WZBXOGBYMCNZCX-QHCPKHFHSA-N 436.552 3.934 0 1 IHAF Cc1nn(C)cc1CNc1nc(C)c(-c2ccn(C[C@H]3COc4ccccc4O3)n2)s1 12030567 VQWMBXNZFQEIEJ-KRWDZBQOSA-N 436.541 3.809 0 1 IHAF COCc1ccc(NS(=O)(=O)c2sc3ccc(F)cc3c2C)c(S(C)(=O)=O)c1 13587579 RDROHJIRLHRNAR-UHFFFAOYSA-N 443.543 3.700 0 1 IHAF CCC(=O)N(CCCCCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1 13588988 ZZQJYQGXZYPGPW-UHFFFAOYSA-N 429.653 3.756 0 1 IHAF COc1ccc(NC(=O)[C@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(C)c1 13831762 NBLFFXFEDJPSQM-HSZRJFAPSA-N 432.476 3.657 0 1 IHAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CC(C)C)CC(=O)N21 15954705 JLUBURQLXZTLBR-PXDATVDWSA-N 431.536 3.908 0 1 IHAF biogenic O=S(=O)(c1ccsc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 36381483 UGYYQPDTPYXRLE-UHFFFAOYSA-N 442.591 3.931 0 1 IHAF Nc1cc(C(=O)O)cc(-c2cccc(-c3cccc4c(O)cc(=[N+]5CCOCC5)oc34)c2)c1 45498112 VIXIEDYNABQQSH-UHFFFAOYSA-O 443.479 3.555 0 1 IHAF O=C(CNc1ccccc1C(F)(F)F)N1CCCN(Cc2nc3ccccc3[nH]2)CC1 49088867 YOBOIEILBMDGIV-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccc(C)cc5)CC4)nn3)c2c1 64510409 BRMGJGNPZMNNCR-UHFFFAOYSA-N 428.540 3.763 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893735 FLQBTJNHFAYTGF-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF O=[N+]([O-])/C=C(\Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(F)c1 100043178 WSYSXRRMUFZVGL-MWLMUJSGSA-N 437.475 3.686 0 1 IHAF Cc1ncccc1Oc1ncnc(O[C@@H]2C[C@@H]3CC[C@H](C2)N3S(=O)(=O)CC(C)C)c1C 103230647 PLZGWLLSOZJYGM-BWTSREIZSA-N 446.573 3.641 0 1 IHAF Cc1cc2c(cc1C)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)n2O 138310829 OGQZITWDSYZITA-UHFFFAOYSA-O 436.488 3.622 0 1 IHAF CC1=C(C(=O)OCCN(C)C)[C@H](c2ccccc2)c2c(nc3c(c2N)CC(F)(F)CC3)N1 205870528 RNQQNUBOXVKVNM-IBGZPJMESA-N 442.510 3.724 0 1 IHAF C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 255209260 FIMRNQIXFDPESW-GPXMTLFMSA-N 446.628 3.801 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@H](O)CC 299887494 YYGFOQOHKFONBZ-YFZFPPMRSA-N 434.895 3.857 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 586947173 XVWPRKLJQIFZTN-HNNXBMFYSA-N 428.558 3.688 0 1 IHAF CC1=C(c2ccc3nc(Cc4csc(NC(=O)OC(C)(C)C)n4)[nH]c3c2)NNC(=O)C1 587020020 CBGPKKMCTVMXGX-UHFFFAOYSA-N 440.529 3.713 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)cc(F)c3[nH]2)cc1 587228808 RPZFPPGGCXETHT-UHFFFAOYSA-N 435.253 3.963 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1nn(C)cc1I)CC2=O 587470306 RXEWXRDLDVIHSV-QGZVFWFLSA-N 426.254 3.563 0 1 IHAF C[C@]1(c2cn(CC(N)=O)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577533 OBMBTRYKKWBSIY-RCZVLFRGSA-N 428.444 3.709 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587769576 ODBFONQUXSPIBX-SIJSFFJVSA-N 446.320 3.700 0 1 IHAF CCOC(=O)c1ccc([C@@]2(c3ccsc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962889979 AEULQACBZSKASO-REWPJTCUSA-N 425.481 3.955 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 962928955 UURHZMPVOQPYFP-SANMLTNESA-N 445.950 3.978 0 1 IHAF CCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 1772647076 WAHDPDPYGAXIOB-XMMPIXPASA-N 447.560 3.963 0 1 IHAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1857601927 SEUNENWEELWCCB-UHFFFAOYSA-N 435.476 3.829 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(C)=O)CC4)cc3n2)cc1Cl 1857619441 HGAOWWLSDOSEDH-UHFFFAOYSA-N 428.920 3.777 0 1 IHAF COc1ccc(NC(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@@H]2C(C)C)cc1 2356301713 CNKHPPDUHIPBLK-SXWKCWPCSA-N 444.620 3.739 0 1 IHAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071192 RKCZPRKMPFBBLP-RCZSKKKRSA-N 429.605 3.662 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@@H](Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1 13558700 FDKBUZKECUQYHR-BJKOFHAPSA-N 444.535 3.985 0 1 IHAF CS(=O)(=O)Nc1ccc(CCN(CCOc2ccccc2)C(=O)c2ccccc2)cc1 26265358 HAKOODOHEHDQRU-UHFFFAOYSA-N 438.549 3.822 0 1 IHAF CC(C)Cn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051643 JKWVJTQZCHOGJJ-UHFFFAOYSA-N 425.496 3.749 0 1 IHAF CSCC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)C(=O)NC[C@@H]1CCCO1 82193289 SWRDGTCNPURBNB-BBRMVZONSA-N 427.542 3.917 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@H](N)CC2 88260901 MKHJADDECCYHKH-NFBKMPQASA-N 436.568 3.827 0 1 IHAF COCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)C)cc1)C1=C(O)c3ccccc3C1=N2 103529191 JYQXKTOHKQSMKE-LJQANCHMSA-N 443.503 3.855 0 1 IHAF NC(=O)CNc1nc2ccccc2n([C@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114764121 GHEQLKJFAKKFQS-ACDBMABISA-N 437.588 3.575 0 1 IHAF Cc1[nH]n2c(=O)cc(CSc3nnnn3-c3ccccc3)nc2c1-c1ccc(Cl)cc1 136283843 UBYMPWROJAWVSP-UHFFFAOYSA-N 449.927 3.919 0 1 IHAF COCCCN1C(=O)[C@@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 140937487 APOZTQUORSVVBZ-FNEQHPHYSA-N 439.600 3.549 0 1 IHAF CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n[nH]3)c2)ncn1 141191671 YYVLMFCXOIWUHX-UHFFFAOYSA-N 431.378 3.765 0 1 IHAF Nc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 147016973 XZGZYJIKVQLKQX-UHFFFAOYSA-N 427.390 3.724 0 1 IHAF COc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CCC4)c23)cnn1C 169697383 JKQMLVUWFXWXCQ-UHFFFAOYSA-N 443.433 3.738 0 1 IHAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709591 XWVIYRBXDJYMFP-GUYCJALGSA-N 441.425 3.826 0 1 IHAF Cc1ccnc(CN2CCOc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3C2=O)n1 206188884 KLYIVXSTHHWDCX-UHFFFAOYSA-N 430.386 3.780 0 1 IHAF CC[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)OC)[C@H]21 238776204 VMFMWORUCARLEW-DRHHHWSQSA-N 436.589 3.804 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)cc1 586946086 GFWHZRVKJCVSSN-CQSZACIVSA-N 441.431 3.586 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1 587011903 FBHFZXDYYGFBMM-UHFFFAOYSA-N 427.349 3.577 0 1 IHAF COC(=O)C(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(S(C)(=O)=O)cc12 587649594 QMLCBUOSKWSDPU-UHFFFAOYSA-N 426.277 3.901 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755647 IMZCUNPUVJRSMN-QKVFXAPYSA-N 446.320 3.816 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587840889 NYAZQAAVKRECDF-ZMZPIMSZSA-N 439.350 3.534 0 1 IHAF C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1 653672879 RNOGQGIHAFAUBK-WBAXXEDZSA-N 430.512 3.511 0 1 IHAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc(N)nc3)ccn2)CC1 653729337 RUXMKZDVPXGFRG-SKPFHBQLSA-N 429.568 3.891 0 1 IHAF CC(C)c1nn(C)c2c1[C@H](c1cc(Cl)cc(Br)c1OCC(=O)O)NCC2 962918273 IASSXRDCQHFPFF-KRWDZBQOSA-N 442.741 3.658 0 1 IHAF Cc1cc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc(C)c1OCC(=O)NC(C)(C)C 963031374 UBHBSUWSVBSKTL-UUOWRZLLSA-N 435.568 3.740 0 1 IHAF Cc1cc2ncc([C@@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)n2cc1Br 963226149 KJSLIYAVQWCDMN-YLJYHZDGSA-N 437.297 3.642 0 1 IHAF O[C@@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CN(CC1CC1)CC1CC1 2356628477 UYBZPLOFDRUEAT-ICDZXHCJSA-N 426.557 3.827 0 1 IHAF COc1cc(O)c([C@H](CC(=O)N2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661304 ZDKAQYGEGARZCD-QGZVFWFLSA-N 445.512 3.580 0 3 IHAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2ccccc2)c2nnnn2C2CCCC2)CC1 72136464 IXRNLACFQBHJCT-HSZRJFAPSA-N 443.555 3.858 0 3 IHAF Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)NCc3ccccc3Cl)sc2n1 2912106 ORMXUMAMUJYHMI-UHFFFAOYSA-N 429.977 3.643 0 1 IHAF COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1 4257389 DWAGCURLBJQSCC-UHFFFAOYSA-N 437.525 3.660 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccccn1)[C@@H]1c3ccccc3CCN1C2=O 8662192 UCOKPRCTQRVOGU-PKTZIBPZSA-N 429.476 3.574 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(C(=O)O)cn1 13832805 NRNOODLBWPJJHX-UHFFFAOYSA-N 429.484 3.829 0 1 IHAF C[C@@H]1CNCCN1Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 22933075 QTORWXNULFNJEK-CLOONOSVSA-N 426.557 3.585 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1 28957567 PDDGSLAMERXRDL-GOSISDBHSA-N 444.450 3.704 0 1 IHAF Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1COC1 95579091 VTDOTUQBMZKOCE-UHFFFAOYSA-N 433.464 3.818 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95588365 CPUKLCWBGATLOH-MQTPEHNNSA-N 439.596 3.634 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95664952 KPVCTMHNKVZWQT-HMMZPKDKSA-N 438.527 3.668 0 1 IHAF COc1ccc(-c2nc3ccccc3n2Cc2c(O)on[n+]2-c2ccc(OC)cc2)cc1 98083633 FPSCFWFTYJVDCL-UHFFFAOYSA-O 429.456 3.739 0 1 IHAF Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711384 MFGKZARMWPDUGR-HSZRJFAPSA-N 446.547 3.575 0 1 IHAF Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc(NCC3CC3)[nH]c2c1 219530960 MEUUQDCOTOKHAT-UHFFFAOYSA-N 429.546 3.878 0 1 IHAF CCNC(=O)c1c(COCC)c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn12 220097405 OQAJIRRDKRPNLD-UHFFFAOYSA-N 439.541 3.796 0 1 IHAF Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)cc2)CC3)cn1 224945662 PVNIKRFRAZTHDL-UHFFFAOYSA-N 437.511 3.520 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586901381 HCXZDPLGMIERNN-UWJYYQICSA-N 435.505 3.941 0 1 IHAF C[C@@H](NC(=O)OC(C)(C)C)[C@@]1(CC2OCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587512166 VDGAITNAKFDPCS-MYYSRTQBSA-N 431.529 3.946 0 1 IHAF COC(=O)c1cccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587579489 OAJUVQODFIUKKF-OFVILXPXSA-N 447.443 3.928 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733441 RFPZHJCUEYKTBK-YBTHPKLGSA-N 438.268 3.637 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1N[C@@H](C)Cc3cc(Br)c(F)cc31)OCO2 587831905 AKDZPAHTAAKETL-PRWKNARSSA-N 438.293 3.966 0 1 IHAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12NCCc1c(OC)ccc(Cl)c12 963259073 RAYFWQZKFWAGFI-HSZRJFAPSA-N 442.899 3.675 0 1 IHAF COc1ccc(C=O)cc1COc1cccc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963522581 FOLVZZUAGYPXEY-WIOPSUGQSA-N 447.487 3.789 0 1 IHAF O=C(O)c1ccc2nnc(C(=O)N3C[C@H]4C[C@@H](c5ccccc5C(F)(F)F)C[C@H]4C3)n2c1 1857552397 RCMYGIGQPNYOAL-QKDCVEJESA-N 444.413 3.712 0 1 IHAF O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2456884 GPXRZLJSFJCSGR-UHFFFAOYSA-N 444.488 3.693 0 1 IHAF O=C(O)[C@@H](CCCCc1cccc2cncn12)CCC(=O)N1c2ccccc2C[C@H]1C(=O)O 13525511 ASPNODBVPHUNLM-JTSKRJEESA-N 449.507 3.571 0 1 IHAF Cc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O 13538426 SDXCTQZUJCBSEC-QXMHVHEDSA-N 437.543 3.983 0 1 IHAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 13762186 FISGUNLNLAGOOP-MNDQBHQFSA-N 433.658 3.802 0 1 IHAF CCc1ccc(NS(=O)(=O)c2ccccc2NCCCCN(C)C)c(C(=O)O)c1OC 14965115 CPMUKIGPVJDDAC-UHFFFAOYSA-N 449.573 3.510 0 1 IHAF O=C(CN1CCC(O)CC1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc23)c1 26673181 ITUAKVZCBHOUMH-UHFFFAOYSA-N 440.931 3.519 0 1 IHAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 29406763 BFDVTFIXIZSLHT-TXCMAPRMSA-N 443.327 3.760 0 1 IHAF CN[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 35861370 DAVBMFYLYDYHHC-FQEVSTJZSA-N 431.927 3.899 0 1 IHAF O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F 49808094 VIWLVBGNKUWTDL-YBEGLDIGSA-N 439.411 3.545 0 1 IHAF COc1ccc(CNC(=O)c2sc3nc(OCCN4CCCC4)cc(C)c3c2N)cc1 70454768 SGGKLGYCZZOJSC-UHFFFAOYSA-N 440.569 3.600 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@H](CO)N3C)cc1 95878151 NELNRVBWIKXZCX-LNBJVWSJSA-N 443.547 3.700 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)Cc3ccccc3)cc2)cc1 100088405 AUTCWXAZSQBUAP-LNWKWYTESA-N 434.561 3.632 0 1 IHAF Oc1ccc(-c2nnc(SCCCN3CCN(c4nc5ccccc5o4)CC3)o2)cc1 103198794 SPXPFLMPZFLAQT-UHFFFAOYSA-N 437.525 3.888 0 1 IHAF COc1ccc(-c2cc3ncn(C)c(=O)c3c(Nc3ccc4c(C)n[nH]c4c3)n2)cc1OC 115625695 NJPGDWIIOGUEIY-UHFFFAOYSA-N 442.479 3.941 0 1 IHAF CN(C)C[C@@H](Nc1nnnc2c(C(N)=O)cccc12)c1ccc(Cl)c(C(F)(F)F)c1 143349194 WMKLONNERWHUAL-OAHLLOKOSA-N 438.841 3.511 0 1 IHAF COc1cc(NC(=O)[C@@H](CC(=O)c2ccc(C(C)C)cc2)N2CCOCC2)cc(OC)c1 169333750 JEHXOVWZOPNFRZ-HSZRJFAPSA-N 440.540 3.740 0 1 IHAF CCN1CCN(Cc2nc3ccc(-c4ccccn4)cc3c(=O)n2-c2ccccc2)CC1 202238171 DQCGDEZAYHZZNZ-UHFFFAOYSA-N 425.536 3.585 0 1 IHAF CNc1cc(N2C(=O)c3c(c(C)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)nn2c(C)nnc12 261190440 YXHZTVCEXBXXJR-LJQANCHMSA-N 448.918 3.717 0 1 IHAF COc1cc2nc(Sc3nnc(N)s3)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC 299835967 XEEYXXCQSIHKTH-UHFFFAOYSA-N 447.929 3.641 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 299882576 PZXJZFAPFMIMMM-RTWAWAEBSA-N 449.576 3.789 0 1 IHAF COc1nc(-c2ccc(F)c(C(C)(C)O)c2)nc(=NCCc2ccc(OC(F)F)cc2)[nH]1 473179578 UYHHDBZDDYXFPH-UHFFFAOYSA-N 448.445 3.592 0 1 IHAF C[C@H]1CN(Cc2ccc3nccnc3c2)C[C@H]1c1nc(O)c2cnn(C3CCCC3)c2n1 504696232 SNCRCEGCQVMUBS-HNAYVOBHSA-N 429.528 3.826 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586935844 JAQQIVHZIFDXOE-VQIMIIECSA-N 447.586 3.676 0 1 IHAF COC(=O)c1cc2nc(CNC(=O)c3cscn3)[nH]c2c(F)c1Nc1ccccc1 587028483 QOUYYRKSLVZHPQ-UHFFFAOYSA-N 425.445 3.619 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cccc(O)c4[nH]3)ccc2s1 587032754 AAZCMVKCDCOSRV-UHFFFAOYSA-N 425.466 3.815 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587092570 WKFIRYHXDSNCMM-UHFFFAOYSA-N 439.337 3.988 0 1 IHAF COC(=O)c1ccc(OCCCOc2cccc(-c3ccc4c(O)nc(O)nc4n3)c2)cc1 587559497 JKDFKMGPRAKDGS-UHFFFAOYSA-N 447.447 3.738 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587945398 NYOZOPOCASUUCJ-UHFFFAOYSA-N 447.390 3.819 0 1 IHAF Cc1ccc([C@]2(c3c[nH]c(C(=O)NCc4cccnc4)c3)NCCc3ccc(O)cc32)cc1 963342650 RAAVJMMYLJZLHW-HHHXNRCGSA-N 438.531 3.791 0 1 IHAF COc1ccncc1C(=O)Nc1cn2nc(-c3cn(C)nc3-c3ccc(F)cc3)ccc2n1 1772606366 ZSPWDPHRISWHMT-UHFFFAOYSA-N 443.442 3.592 0 1 IHAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356315613 DDTICKDNZRCSTR-BDTNDASRSA-N 435.572 3.505 0 1 IHAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322290 NNFOXYZFHFMVEE-XJUOHMSHSA-N 426.605 3.827 0 1 IHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356359051 CDWBZXWECRSFHP-ZDXQCDESSA-N 442.581 3.527 0 1 IHAF CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 15449275 FZCHYNWYXKICIO-RYYKWSFNSA-N 446.584 3.523 0 3 IHAF in-vitro O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 2489514 GYTFMODRJZETBR-TUNNFDKTSA-N 428.573 3.891 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)CNCCC2 115015514 KVRGZIYLIJUZTO-UHFFFAOYSA-N 436.462 3.617 0 1 IHAF Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1 28870191 KHGOQUXTUPMUON-UHFFFAOYSA-N 435.568 3.739 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1)N(CCCCc1c[nH]cn1)CCCCn1ccnc1 26278485 HGLJXDYMVSBVAQ-UHFFFAOYSA-N 435.981 3.754 0 1 IHAF N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(C(=O)O)c4)c3O)cc2c1 26385313 GKBRKFXOZNXQPC-UHFFFAOYSA-N 429.432 3.817 0 1 IHAF O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1cc(=O)n2ccccc2n1 20212139 XSFRHDZSFXTXND-UHFFFAOYSA-N 428.879 3.732 0 1 IHAF CC(C)(O)[C@]12C[C@@H](O)[C@@](C)(O1)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356418535 LRLJCPANENGVFI-PTLDZWFASA-N 446.628 3.942 0 1 IHAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(O)[C@@H]4C(=O)OC(=C(C)CC[C@]2(C)OC1=O)[C@@H]34 2356549430 BDGOANHBKYFDGC-OGSMQUNJSA-N 446.540 3.775 0 1 IHAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 34804196 HPLHOKOTNJQVJU-INIZCTEOSA-N 437.384 3.826 0 1 IHAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2c(n1)N(C(C)C)CN2 70719273 ARGXBQWBELQHRS-HNNXBMFYSA-N 434.928 3.598 0 1 IHAF NC(=O)[C@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069530 RSDGWZPKDDDJRH-VIFPVBQESA-N 435.324 3.717 0 1 IHAF CNC(=O)Nc1ccc(-c2nc(-c3ccncc3)c(SC)c(N3CCOCC3)n2)cc1 198440100 AZGWIUFPBLBXPT-UHFFFAOYSA-N 436.541 3.515 0 1 IHAF CC(=O)N[C@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146503841 RHHZYCCEMRAHJH-FQEVSTJZSA-N 435.597 3.785 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95893897 UCWPNXWHLCWKEL-RJGXRXQPSA-N 449.457 3.986 0 1 IHAF COc1cccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1 299868678 SDAWSOMZMUZZGM-LADGPHEKSA-N 433.533 3.871 0 1 IHAF Cc1c(Br)cc2nc(CN(C)S(=O)(=O)c3ccc(F)cc3)[nH]c2c1C 587169640 FPZUTBULKOGBQO-UHFFFAOYSA-N 426.311 3.902 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587154099 CVEPSKRTKKYGNA-NRFANRHFSA-N 430.505 3.572 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1ncc(CO)n1C)(c1ccc(F)cc1)O2 587384711 NMGWCJMDEVHTEF-QFIPXVFZSA-N 427.501 3.595 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587803480 QAHXKWKPTBAFEP-CFMSYZGJSA-N 447.308 3.948 0 1 IHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1 587202691 KQEKIEZEEDIHAF-CQSZACIVSA-N 436.237 3.907 0 1 IHAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(OC)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424919 XWKDNAONRTZCFT-DMZKTXOQSA-N 436.382 3.717 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(COc4ccccc4C(N)=O)c1)[C@@H](C2)C3=O 587431537 GVMDZVJEEFWVTP-DFBJGRDBSA-N 445.471 3.870 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCC 587792688 CECWXZIFWVVXKG-WVSMJXTDSA-N 444.341 3.860 0 1 IHAF C[C@@]1(c2ncc(Br)cc2Cl)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218056 FSDCKJYJUSOCCR-VQIMIIECSA-N 432.705 3.908 0 1 IHAF COc1cc(N(Cc2c(F)ccc(C)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772593655 XCUVHFCZRLXWDA-JKSUJKDBSA-N 430.451 3.997 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@H]32)c1 1772605499 JWCHVZKNVFIZEJ-FOIQADDNSA-N 448.914 3.721 0 1 IHAF O=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 1772657742 FBTIGDUFOZJGFY-UHFFFAOYSA-N 435.539 3.751 0 1 IHAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nn(C)c(=O)c3ccccc23)n1 12435988 ZDLCGYGXYSDQBV-VWLOTQADSA-N 449.514 3.906 0 3 IHAF CCCC(=O)N/[S@@](=N/S(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 17222069 JPMNPILHPSZMQU-OAQYLSRUSA-N 426.174 3.990 0 1 IHAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)o1)OC(C)(C)C3 209514437 AVILCRNTRUKHRW-HXUWFJFHSA-N 439.899 3.850 0 1 IHAF CCCCn1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)cn1 1857569200 UICBARGTTGXSKZ-UHFFFAOYSA-N 427.503 3.914 0 1 IHAF CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccccc3Cl)CC1)C2=O 1857594998 YNDJJNHPVFHAAJ-UHFFFAOYSA-N 428.964 3.934 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCC(C)(C)CO 770951 JHBKYKAQCHEYCI-JTHBVZDNSA-N 440.540 3.711 0 1 IHAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN1CCOCC1 4310569 JPXGZZCKQRMAIT-SFTDATJTSA-N 439.959 3.941 0 1 IHAF COc1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1 15968805 AGCUANIGFNRKHK-NOZRDPDXSA-N 437.499 3.963 0 1 IHAF biogenic CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=O)cc2)nc(N)n1 26378530 WBRJHLZKPTWHKZ-UHFFFAOYSA-N 428.290 3.730 0 1 IHAF COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1 27308795 BIFUGZDWTCNKGI-HOYKHHGWSA-N 429.582 3.781 0 1 IHAF O=C(NCc1cc(-c2cccc(CN3CCNCC3)c2)ccc1F)c1ccc2c(c1)OCO2 40431337 YYMCSLOGSPQTBK-UHFFFAOYSA-N 447.510 3.557 0 1 IHAF Cc1ccccc1OCCCCN(C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49000137 BBXQNKGWZJNUKH-HSZRJFAPSA-N 430.499 3.544 0 1 IHAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3c2[nH]c(=O)n3C)cc1 49087815 XVIGAPANYWRRJH-UHFFFAOYSA-N 435.488 3.729 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 72119939 CEYJTISFKDEKIP-RTBURBONSA-N 439.320 3.681 0 1 IHAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(CC3CC3)C23CN(C(=O)c2ccc4c(c2)OCO4)C3)cc1 95796398 MKLNWWORQJMXBN-GEWHEYCDSA-N 446.547 3.513 0 1 IHAF C=CC(=O)Nc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCNC(C)=O 143138908 DYYFQDXLUYZKPP-UHFFFAOYSA-N 443.866 3.805 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]3[C@@H]([C@H]2C(=O)C[C@H]3C)C1(C)C 238755414 SZMNSNNCTHEFOE-QSYXKMSWSA-N 432.557 3.621 0 1 IHAF CC(C)C(=O)[C@@H]1C[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1 255255295 OOPLZEWRAYHKSF-KSOBFDCISA-N 446.628 3.785 0 1 IHAF COc1ccccc1N1CCN(CCCCCc2cn(-c3ccccc3OC)nn2)CC1 299841028 XLWMSPHJQIPEOR-UHFFFAOYSA-N 435.572 3.820 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299874518 BNGPTXBTNDKREV-CWDLOFLHSA-N 444.531 3.897 0 1 IHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 299878510 JESIZGBKHUVHOC-XCGBXUDZSA-N 427.497 3.638 0 1 IHAF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587061682 HKGHCZHJSIIJIS-GOSISDBHSA-N 435.933 3.767 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587585029 BZYOPFHPSDNTRT-OZXSUGGESA-N 444.487 3.764 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587726118 UREGJUVTGAZYAJ-MGNBDDOMSA-N 445.329 3.897 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587727006 AYPOKLPPKAJYEN-CFMSYZGJSA-N 435.268 3.923 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)C1(O)CC1 1772653499 TYMYSUSJLROMAC-RUCARUNLSA-N 429.536 3.736 0 1 IHAF CCCNCc1c2n(c(=O)c3c(OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 1857642993 DJPFDBHMHPZPSK-UHFFFAOYSA-N 438.524 3.759 0 1 IHAF O=C(O)c1cccc(-c2cn(-c3ccc(-n4ncc(C(=O)O)c4C(F)(F)F)cc3)nn2)c1 1857750455 JFWPBHDYOXWBGP-UHFFFAOYSA-N 443.341 3.535 0 1 IHAF Cn1cncc1[C@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857769281 CXIHYRCLQUIVJD-ZWKOTPCHSA-N 428.872 3.899 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]1C2 2356323924 FTNKYROKGZYOEU-QJUSKDHPSA-N 428.525 3.760 0 1 IHAF C[C@H](O)C[C@@H]1C[C@H](O)CCCCCCCCCCCC[C@H](O)C[C@H](O)C=CC(=O)O1 2356814602 CJPMQHIEMPGDOF-LHGONGGSSA-N 428.610 3.783 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cccc3ccccc23)C1 767156 DOYYQVYXABUFLP-XRODADMRSA-N 427.504 3.669 0 1 IHAF O=C(NCc1ccccc1F)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790332 QLVXNFBQLWHAQZ-FPOVZHCZSA-N 428.504 3.915 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4050051 AQQHGUHDECLSRV-ICSRJNTNSA-N 447.329 3.702 0 1 IHAF COC(=O)CCCCCN1C(=O)N[C@@H](CC2CC2)C(C(=O)OCc2ccccc2)=C1C 7992696 RGYWYKFZJVUVHX-FQEVSTJZSA-N 428.529 3.931 0 1 IHAF COc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccco4)O3)CC2)c(OC)c1C 11882180 ISZUVGUDGGZIAJ-IBGZPJMESA-N 428.529 3.549 0 1 IHAF CC(C)(O)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358409 VZDBWQNQFMOAPI-QFIPXVFZSA-N 441.524 3.818 0 1 IHAF CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN([C@@H](C)CC)CC2)c1C 20356099 FZXRKZGUGCYGNS-SFHVURJKSA-N 425.573 3.891 0 1 IHAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 25963099 FXQNQEKWVGWJLT-ZDUSSCGKSA-N 445.441 3.542 0 1 IHAF CC(=O)C1=NN2c3cc(C)ccc3OC[C@H]2[C@@]1(CCCN1CCOCC1)c1ccccc1 28951408 RUOOPFXWFLREEM-AZGAKELHSA-N 433.552 3.571 0 1 IHAF CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)Oc1ccc(O)c(C=O)c1 34867397 APCIXKSWFIRIKA-UHFFFAOYSA-N 446.389 3.818 0 1 IHAF COc1nc2c(cc1Nc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C 66102632 GCFRTWRYPTZNKK-MRXNPFEDSA-N 449.866 3.829 0 1 IHAF C[C@@H]1C[C@H](O)[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C([C@H](O)[C@H]4[C@@H]3CN2C1)[C@@]1(C)CC[C@H](O)C[C@H]1CC5 85510824 FDIPAIOIWFYCSP-ABWMRTNFSA-N 429.645 3.598 0 1 IHAF biogenic,in-vitro COc1ccccc1-n1ncc2c1C(C)(C)CCN(C1[C@H]3CC4C[C@@H]1CC(O)(C4)C3)C2=O 95587504 VZUTXOBHVIWIHK-NXEDIBJZSA-N 435.568 3.944 0 1 IHAF CCOC(=O)[C@@H](C)Sc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(F)cc2s1 103196986 MLNCRMHCUGKDEY-SSDOTTSWSA-N 432.449 3.530 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCC[C@H]1C2 113109764 NEZHMSMNCKKXQB-IBGZPJMESA-N 444.510 3.963 0 1 IHAF O=C(c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1)N1CCC[C@H]1CO 145550459 FCKOOKROHAVTAI-PXNSSMCTSA-N 437.521 3.994 0 1 IHAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@@H](O4)[C@H]3c3nc4ccc(O)cc4[nH]3)ccnc2N1 150311385 TZHMJQXRGXBECU-FDFHNCONSA-N 426.432 3.983 0 1 IHAF Cc1cc(C)cc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c1 168471158 BZMMOYJTWDOSPT-ZFFYZDHPSA-N 449.639 3.740 0 1 IHAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 169687272 MWWMDOGNYUXOPX-YADHBBJMSA-N 449.507 3.614 0 1 IHAF CN1C(=O)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O 169715215 ZRBQGFCTVMVBEM-AWEZNQCLSA-N 433.700 3.530 0 1 IHAF N#Cc1ccc(OCC(=O)O)c([C@H]2c3scnc3CCN2C(=O)OCc2ccccc2)c1 206851176 FSDLGAFDVDPQQR-NRFANRHFSA-N 449.488 3.762 0 1 IHAF CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2nnco2)c1OC 219867471 VICBYAZWSYIJBT-UHFFFAOYSA-N 449.446 3.830 0 1 IHAF CC(C)N1CCC(N2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@H]2CCO)CC1 253683128 LDEVHCPXQKLGFW-AREMUKBSSA-N 433.640 3.999 0 1 IHAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 261155837 PXCHOWMQGZACON-WGSAOQKQSA-N 430.618 3.520 0 1 IHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c2N)C1 586954487 BTWAZIDWEZKIPR-UHFFFAOYSA-N 444.866 3.802 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587771540 UALAUDCXLKNIQA-BJUBFADDSA-N 431.305 3.548 0 1 IHAF COc1cccc(C(=O)c2ccc(-c3nc4c(S(=O)(=O)N(C)C)cccc4[nH]3)cc2)c1 587929438 AVXDBYHBEOSVND-UHFFFAOYSA-N 435.505 3.720 0 1 IHAF COc1cccc(NC(=O)C[C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962661978 IQZRSJUBYJIZDD-JWQCQUIFSA-N 433.508 3.586 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(c2cn(C)nc2C)NCCc2c(Cl)cc(Cl)cc21 963113097 UZTZAXHFBVGIOV-NRFANRHFSA-N 432.355 3.740 0 1 IHAF CN(C)c1[nH]c2cccc(I)c2c1[C@@H]1NCCc2ccc(O)cc21 963343430 VZFCAOTXHAYVAF-GOSISDBHSA-N 433.293 3.779 0 1 IHAF CN1CCc2cnn(C)c2[C@]12CC1(CCN(C(=O)OC(C)(C)C)CC1)Oc1ccccc12 963954178 HGQRRXQFZQGXGK-RUZDIDTESA-N 438.572 3.704 0 1 IHAF C[C@@H](c1cccc(NC(=O)c2ncccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772652021 KGHYHGXSXVEMDN-SFHVURJKSA-N 435.572 3.951 0 1 IHAF C[C@H]([C@@H]1CC[C@H](CO)CN1)[C@]1(C)C2=CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@H]1O 2356404173 GCDHTUKGDAYFNZ-JEUQRXDXSA-N 429.645 3.814 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@@H](C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1OC 1864459 HOISEOWKLJCISD-DNQXCXABSA-N 443.499 3.898 0 1 IHAF Cn1cc(C2=C(c3cn(CCCCCN)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451578 MNDVTEUMTAQQKL-UHFFFAOYSA-N 426.520 3.829 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCC3=O)cs2)CC1 13817459 HYROFOKEXWNSCZ-UHFFFAOYSA-N 428.602 3.765 0 1 IHAF N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827015 OKHUDYOUNFDWEI-LEWJYISDSA-N 440.440 3.579 0 1 IHAF OCc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047113 KRNRBOYZBFJMBH-DEOSSOPVSA-N 437.446 3.682 0 1 IHAF Cc1cc(NC(=O)Nc2ccc(I)cc2)c(=O)n(-c2ccccc2)n1 43058876 WMENHUKXWLAFEA-UHFFFAOYSA-N 446.248 3.790 0 1 IHAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@H]1CCCN1C 82082752 LJGSBVHLAUTJHV-IRLDBZIGSA-N 435.524 3.887 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc(F)cc1 82136371 RWPZWVCOKSHWGF-UHFFFAOYSA-N 426.467 3.843 0 1 IHAF Cc1ccc(CC(=O)N2C[C@H]3CCN(c4ccc(OCC(F)(F)F)cc4)C(=O)[C@H]3C2)cc1 96169514 BMTUEDGSYHQHFI-NQIIRXRSSA-N 446.469 3.990 0 1 IHAF OCCN(CCO)Cc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145501507 IZFXFTFVZOLYPP-OAQYLSRUSA-N 426.538 3.788 0 1 IHAF CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1 148786762 UMYXRXWDPHAKGZ-XLJJWPCRSA-N 439.524 3.972 0 1 IHAF CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)c(F)c3)CC2)nc1 205120613 HLLLFECGPUXECV-VQTJNVASSA-N 447.576 3.651 0 1 IHAF O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc2c(c1)OCO2 299819669 BCIWRLNQSMQKBT-DEOSSOPVSA-N 434.398 3.506 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)c2c1 503886593 BJRTZLZJYHGJHK-RFGCGLPPSA-N 438.568 3.594 0 1 IHAF biogenic O=S(=O)(O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 586999763 BLMJKARFWUDISE-DAFODLJHSA-N 437.271 3.514 0 1 IHAF O=S(=O)(c1ccc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c2c1)N1CCOCC1 587061256 SUQTTYUAMRLNHE-UHFFFAOYSA-N 444.900 3.559 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(C(F)(F)c4ccccn4)[nH]c3c2)cc1 587089904 IFPLOONFKSRLGH-UHFFFAOYSA-N 430.436 3.907 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2c1 587116267 BFYBHRHXMRPSTA-UHFFFAOYSA-N 435.859 3.666 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1N1CCOCC1)[C@@H](C2)C3=O 587414316 UMKXJCXGBGWBPZ-KKSFZXQISA-N 430.298 3.783 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cn1cncn1)c1ccc(F)cc1F 587569144 PDMWBYGVLSAQHS-OFNKIYASSA-N 435.386 3.819 0 1 IHAF CCOc1ccc(-c2nn(-c3cc(Cl)nc(N)n3)c(=O)c3ccccc23)cc1OCC 587668365 LFFRIPJOENQRNG-UHFFFAOYSA-N 437.887 3.876 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC(=O)N(c2cccc(C)c2)C1 587870016 SJTWPGBDYKSXHU-HNNXBMFYSA-N 444.413 3.974 0 1 IHAF Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@@H]3C2)nnc1C1CCOCC1 653740406 AJEQJTPMMJPNLR-GHTZIAJQSA-N 445.608 3.541 0 1 IHAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c(F)c1 1857535498 CIPHZDZSYHEQJQ-UHFFFAOYSA-N 431.471 3.651 0 1 IHAF S=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)Nc1ccccc1 2356843341 NKVLLRLNVKYSDF-TZBSWOFLSA-N 449.668 3.506 0 1 IHAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@@H]1c1ccc(Cl)cc1 199422974 UFUZBGARWPCULI-HXUWFJFHSA-N 427.888 3.648 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769989 KWMUPCHGMSSWCP-TZIWHRDSSA-N 447.938 3.772 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)Oc4c(c(O)cc(CO)c4CO)C[C@@H]32)C1(C)C 26169299 RIYSRJBAAXWICD-KOSDUOMESA-N 432.557 3.855 0 1 IHAF CCOc1ccc(-c2nn3nc(SC)ccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1 28389283 WQGOWYVBXVBECY-UHFFFAOYSA-N 440.550 3.831 0 1 IHAF Cc1nn(Cc2ccccc2)c(=O)c2nc(/C=C/C(=O)O)n3nc(-c4ccccc4)cc3c12 28524834 HYCUNYJNLLCAOX-OUKQBFOZSA-N 437.459 3.561 0 1 IHAF CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 28526922 CSOSFDAMUZPPKQ-UHFFFAOYSA-N 430.936 3.678 0 1 IHAF CCN(CC)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O 34805181 CIBRWLRGRGMMMC-UHFFFAOYSA-N 435.355 3.647 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 43200788 ADVSCLOHXCBWQC-KWSQCTBMSA-N 448.498 3.997 0 1 IHAF CC(=O)Nc1ccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cc1 45338261 CROBYKNRASMUMQ-UHFFFAOYSA-N 431.423 3.908 0 1 IHAF CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(Cc2cc[nH]n2)CC3)cc1 48999215 GHHKXCCOHHVPRP-UHFFFAOYSA-N 440.569 3.599 0 1 IHAF COc1cccc(N2CCN(CCNCCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2)c1 59790696 XUJYYSKCFUDNOW-SANMLTNESA-N 445.607 3.966 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccn3)cc2)cc1)C(=O)O 73139074 ZTPRFZPZTSRGJM-JOCHJYFZSA-N 440.521 3.715 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 88260912 OLGIDFUWOQKOEG-RPWUZVMVSA-N 430.589 3.688 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95893804 JDQILRLTRPMRRJ-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CO)cc5)cc34)cn2)CC1 96274044 CFENFTJDWRJOOC-UHFFFAOYSA-N 431.496 3.616 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(C)c3)cc2)c1 100101325 JCLFTEHYFDKOBX-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O 142846231 ILFIAVWHTRZJRF-DYVFJYSZSA-N 444.369 3.831 0 1 IHAF CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1 169704419 YGOGXUSPHNUFLI-LJQANCHMSA-N 433.549 3.981 0 1 IHAF COC[C@@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1 207368579 ROHAUFWUPPEQSG-SFHVURJKSA-N 444.495 3.848 0 1 IHAF C[C@@H](N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 211106794 ADECUQYWGSIQCQ-CQSZACIVSA-N 436.947 3.590 0 1 IHAF CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@H]5[C@@H]4C=C3)CS2)cc1 299811113 BTBYZXNVMLSMTQ-LNROBJNDSA-N 433.577 3.913 0 1 IHAF CC1=CC[C@@H](C(=O)OCc2ccccc2)[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)C1 299868626 RYCGXWUSGIURLV-RTWAWAEBSA-N 427.522 3.516 0 1 IHAF CCOc1ccc(-c2nn(-c3ncccc3C(=O)O)c(=O)c3ccccc23)cc1OCC 587670366 VUDHAZITMGCBBS-UHFFFAOYSA-N 431.448 3.943 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587733437 RFPZHJCUEYKTBK-GIPWTMENSA-N 438.268 3.637 0 1 IHAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O 587942415 YHRQIDQVQKMEIF-GFCCVEGCSA-N 447.827 3.986 0 1 IHAF CC(C)(C)OC(=O)NC1CC2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963180619 QFIYEFMILXMPNP-MJFHRTCQSA-N 434.842 3.840 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC([C@@H](C)Oc4ccc(Cl)cc4)C3)n2)c1 1772605118 HKRJSKZHCLXFAT-CQSZACIVSA-N 438.919 3.532 0 1 IHAF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc(C)cc3)cc3c(N)cccc32)cc1 1772645651 ZRJJISSRIIXTOB-UHFFFAOYSA-N 441.531 3.922 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@]5(CCCNC5)C4)cc3)sc2n1 1857590122 UBGTYXOXAHVQFB-VWLOTQADSA-N 449.624 3.739 0 1 IHAF O=C(O)C1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@@H]4C=CCCCCN4[C@@H]21)C3 2356737406 QIXSZMKCZMNXDA-KXGBQXKMSA-N 426.601 3.754 0 1 IHAF CCOc1ccc(-c2cc(C(=O)Nc3ccc(C)c(NS(C)(=O)=O)c3)[nH]n2)c(C)c1 61896399 UMAOBJMFWKCLLQ-UHFFFAOYSA-N 428.514 3.716 0 3 IHAF COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1 28862588 INRIIUBXDAGQHA-UHFFFAOYSA-N 445.866 3.924 0 1 IHAF COc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 34242536 PEVXSKYYNPSLLM-XMMPIXPASA-N 447.514 3.669 0 1 IHAF CCc1nc(C(=O)N[C@@H](C(=O)NCc2cccc(OC(F)(F)F)c2)C(C)C)cs1 82070029 TXEWDXKOLVKFKV-MRXNPFEDSA-N 429.464 3.675 0 1 IHAF O=C(OCCCCn1c(-c2cccc(O)c2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82180256 ZATBLCCISWHMFN-UHFFFAOYSA-N 449.433 3.907 0 1 IHAF CN(c1ccc([C@](O)(c2nccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84687169 UCZDQYJULUTAJR-KRWDZBQOSA-N 428.457 3.766 0 1 IHAF Cc1c(C2=C[C@@H](c3ccccc3Br)NC(=S)N2)nnn1Cc1ccccc1 95577252 RPCQSCPNYQLENT-KRWDZBQOSA-N 440.370 3.957 0 1 IHAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccccc2C)cc1 100109437 TWGSKOLGSCZYLI-BSRHZMJTSA-N 434.561 3.799 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100660284 WGXUQUPBNGMMPM-PCWWUVHHSA-N 432.495 3.712 0 1 IHAF O=C(N[C@@H]1CCCC[C@H]1O)c1cnc(OCc2ncccn2)c(-c2ccc(Cl)cc2)c1 103247979 CMVAZMSVUPMZKK-WOJBJXKFSA-N 438.915 3.804 0 1 IHAF O=c1[nH]cc(OCCc2ccc(F)c(F)c2)n2c(-c3ccc(OC(F)F)cc3)nnc12 103303027 ZXMYJCVYBZFJIJ-UHFFFAOYSA-N 434.349 3.586 0 1 IHAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169350824 OXIXSNXQOJMFHN-XXMUNEJQSA-N 443.385 3.994 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 169369864 MBCIBUXZJAIISR-GIQYEOCBSA-N 429.273 3.829 0 1 IHAF CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)cc(F)c2O3)COC1 223842233 GYJBCXIXODKGFZ-RUZDIDTESA-N 447.466 3.997 0 1 IHAF C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 255220290 IUKLSMSEHKDIIP-CIGXJRGDSA-N 431.661 3.678 0 1 IHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)nc1-c1ccc(F)nc1OC 261172261 TYDHWZAOTBRTST-KRWDZBQOSA-N 439.443 3.554 0 1 IHAF Cc1cccc(NC[C@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)c1 299833822 ZSUFUCAYJBHOKO-FFXWHQDYSA-N 439.596 3.756 0 1 IHAF N[C@@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C[C@H]1c1ccccc1F 587158904 YXWQGDXUWPWLPZ-AYVTZFPOSA-N 428.636 3.697 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4ccc(CC(=O)O)cc41)[C@@H](C2)C3=O 587449258 IVAPQCQWWFHYDU-FNZWTVRRSA-N 426.424 3.558 0 1 IHAF C[C@@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557349 MVYNJCRGGJSTPA-RDGATRHJSA-N 434.467 3.818 0 1 IHAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586042 ATDHGPQNYHKRAG-NLFFAJNJSA-N 445.427 3.999 0 1 IHAF Cc1nn(CC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1Br 587657194 PUHJIGYYGOFKPF-UHFFFAOYSA-N 441.260 3.810 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587728557 AUEUSQPYMMJBSD-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587740781 FLHPHDMIFIBSJQ-XCLFUZPHSA-N 435.337 3.953 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587759895 ICWVLBLNGLEVKN-NVGVWMPQSA-N 429.330 3.799 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23NCCc2cc(C)c(F)cc23)cc1 962148708 UJOAEPZIKIKARB-RPBOFIJWSA-N 435.451 3.912 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(c1cc(OC(C)=O)cc(OC(C)=O)c1)N(C)[C@@H](C)C2 962566845 JCTPKXKIRMVTPG-BSEYFRJRSA-N 427.497 3.694 0 1 IHAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962891787 CPJVAVKTWGIOLU-PXNSSMCTSA-N 425.378 3.797 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(F)cc1)c1ccc(CC(N)=O)s1 963058422 OHUOFEKLXXTSOQ-VWLOTQADSA-N 447.535 3.909 0 1 IHAF O=C1NC(Cc2ccc(OCc3ccccc3)cc2)=N[C@@H]2[C@H]1N=CN2CCc1ccccc1 1857591600 IKJUANOJKUORDY-FTJBHMTQSA-N 438.531 3.618 0 1 IHAF O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NC1CCCCC1 1857758687 JCSBNPOXRGNCTN-MQSUGXTHSA-N 428.532 3.718 0 1 IHAF Fc1cccc(-n2cnc3c(NCc4nc5ccccc5o4)nc(N4CCOCC4)nc32)c1 1857760940 JHWCBWQKHIXWPC-UHFFFAOYSA-N 445.458 3.545 0 1 IHAF CC(C)NC(=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 2356320358 BEFZKQDAAQXOFJ-QYANSIMYSA-N 428.617 3.698 0 1 IHAF 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[C@@H]12 2356696276 RUABDWHGFBIFOR-ISGZDJNVSA-N 433.589 3.638 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@@]2(O)c3ccccc3N3C=Cc4c([nH]c5ccccc45)[C@H]32)c1 2356841438 NIOPYJKEIVSAPL-URORMMCBSA-N 439.515 3.908 0 1 IHAF COc1cccc(CN2CCN3C(C(=O)Nc4ccc(C(C)C)cc4)=COC3=NC2=O)c1 205227099 YBZLGPOZYDQNNG-UHFFFAOYSA-N 434.496 3.923 0 3 IHAF CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccc(Cl)cc3)C2)c(=O)n(C)c2ccccc12 3846532 SVFZYRNYCGWPAC-HXUWFJFHSA-N 437.883 3.815 0 1 IHAF biogenic CCC1(CC)C(=O)N(C(=O)NCCC(=O)c2ccccc2)[C@H]1Oc1ccc(C(=O)O)cc1 27209402 BGBSFMIFSDDFPQ-QFIPXVFZSA-N 438.480 3.721 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@H]1[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 28528600 KZGFFOLRMVIQPW-JCISHKRCSA-N 430.552 3.954 0 1 IHAF O=C(OCCCc1ccccc1)c1cc(-n2cc(-c3cc(O)ccc3O)nn2)ccc1O 53312945 LDHGKRSMUVZGFQ-UHFFFAOYSA-N 431.448 3.841 0 1 IHAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)NCCCN4CCCC4)cc3)co2)cc1 82069797 GCRFWKDAFQRPQZ-UHFFFAOYSA-N 446.551 3.796 0 1 IHAF COc1cc(N2CC[C@H](N)C2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84617253 LNRZHNNDHVUGGR-AWEZNQCLSA-N 425.558 3.640 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95730461 BFKPGMXAQGECHU-CVUMNSLOSA-N 441.547 3.606 0 1 IHAF CC(C)NC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@@H]21 95894456 PGMXGHHCZRPTKT-XUVXKRRUSA-N 428.920 3.639 0 1 IHAF Cc1ccc(OCCCNC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1C 101030545 BEDSVMMRGDTSTP-GOTSBHOMSA-N 432.520 3.958 0 1 IHAF Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1 103252838 JTVQYNCQTWIEOM-UHFFFAOYSA-N 428.414 3.884 0 1 IHAF C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](O)(CO)CO2 118937106 LAJZFNUUUUJYJR-FRWOTKDJSA-N 446.628 3.801 0 1 IHAF endogenous,in-man Nc1nc2ccc(O[C@H]3CCOC3)nc2n1C[C@@H](O)c1ccc(C(F)(F)F)cc1Cl 169351128 QAKLYMPRDNHSCY-XHDPSFHLSA-N 442.825 3.587 0 1 IHAF CC(C)(C)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1 213420459 GBABKPSGHJLCTJ-NQIIRXRSSA-N 425.529 3.665 0 1 IHAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(N)CC3)cc2)n1 220688668 GVGREPDQUNJHEJ-LAUBAEHRSA-N 438.576 3.554 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cc(F)ccc4F)c23)CC1 473123238 LNJAGRYZQULLTF-UHFFFAOYSA-N 448.473 3.753 0 1 IHAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959447 KXNZNIPLHAWUGI-MSPZUWAUSA-N 439.541 3.981 0 1 IHAF O=[S@](CCCc1nc2nc(Br)c[nH]c-2n1)c1ccc(Br)cc1 586959771 MCVPPQLDKHSXBE-JOCHJYFZSA-N 444.152 3.570 0 1 IHAF CCOC(=O)[C@H]1Cc2nc3ccc(O)c4c3c(c2[C@H]1C(=O)OCC)-c1ccccc1C4=O 586990496 YFHDCMWKMPNZFD-LIRRHRJNSA-N 431.444 3.534 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2c(F)cnc(Br)c2[nH]1)C[C@@H]1CCCO1 587197919 XORBECKPTQQPFM-JTQLQIEISA-N 429.290 3.776 0 1 IHAF O=C(COc1ccc(Cl)cc1)N[C@H]1C[C@H](NC(=O)CSc2ccc(Cl)cc2)C1 621432775 VQKGZKZVMXRAPR-WKILWMFISA-N 439.364 3.928 0 1 IHAF O=C(NCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 653697134 VLBOFPCRAGJLSA-DEOSSOPVSA-N 434.971 3.872 0 1 IHAF CC(C)(C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)C(=O)O 962729682 JHVCWWUHCNNJCD-KSFYIVLOSA-N 449.425 3.806 0 1 IHAF CC1=C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(C(=O)O)=CN1C1CC1 963186396 VEGSLOQMGHHPMZ-KUHUBIRLSA-N 442.821 3.503 0 1 IHAF Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2F)c2c(N)ncnc21 1857653607 KSDHATQQLVBBEI-UHFFFAOYSA-N 444.392 3.952 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccncc4F)nn3)cc2)c1C(F)(F)F 1857746500 AARHNQUUHWVCQK-UHFFFAOYSA-N 446.364 3.850 0 1 IHAF CC[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(C)cc2)C1=O 36382425 HXNXVPUSMFYPQX-QFIPXVFZSA-N 442.567 3.849 0 3 IHAF CCC[C@H]1[C@@H](NS(=O)(=O)c2ccc(OC)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206041685 QNTXRWAFIHMARR-BESBDSHLSA-N 434.602 3.714 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4151901 LKHKTNPLLJKPTQ-OWSXEPHWSA-N 439.556 3.642 0 1 IHAF O=C([C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1 26489611 PMPWIEOOBVPIPM-SFHVURJKSA-N 431.533 3.714 0 1 IHAF COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C(=O)C(C)C 36271223 QGYQHGWHZCMPIT-MWDXBVQZSA-N 441.309 3.583 0 1 IHAF COc1ccc(COc2cc(-n3cnc4cc(OC)c(OC)cc43)sc2C(N)=O)cc1 40408099 SBNGSSJCJRSCAZ-UHFFFAOYSA-N 439.493 3.791 0 1 IHAF CO[C@@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1cccc(C(C)C)c1 49067948 IHSCOTJFBCYBRZ-WSGIOKLISA-N 442.552 3.608 0 1 IHAF COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 72173407 KBIGYGRLFLGJAZ-UHFFFAOYSA-N 449.595 3.704 0 1 IHAF CCN(C)c1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144502 MVQFGRYPNCBJMF-HOTGVXAUSA-N 442.560 3.744 0 1 IHAF O=C(NN1CC(=O)N(Cc2cccnc2)C1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 95578480 UYNCSNDHLZYQLE-UHFFFAOYSA-N 445.262 3.758 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95873752 UNIZDRPZBYZPGT-ZNZIZOMTSA-N 445.538 3.953 0 1 IHAF Cc1ncc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCO[C@H](C)C4)c(C)c3)n2)cn1 96174454 QPVOMMBRCYTAFN-MRXNPFEDSA-N 442.523 3.966 0 1 IHAF O=c1c(N2C[C@@H]3CNC[C@H]3C2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114709364 LSKXILJQBKMLAT-SFTDATJTSA-N 449.643 3.802 0 1 IHAF CCCC[C@H](CC)CNc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142976745 ALSNCWKOUFIJHW-RXVVDRJESA-N 441.572 3.889 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4F)C[C@H]3C2)n1 167099675 VWZASIBBAHJVLX-IRXDYDNUSA-N 435.478 3.642 0 1 IHAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2C2CCOCC2)c1 169707119 JOYHBLDRACAHMY-KDOFPFPSSA-N 446.498 3.724 0 1 IHAF O=C(NC[C@H](c1ccc(Cl)nc1)N1CCC(F)(F)CC1)[C@@H]1CCOc2ncsc21 223964548 JKSHNIZGCVXPFN-ZIAGYGMSSA-N 442.919 3.646 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257421662 FYRLHXNMINIDCB-LMTCQWSOSA-N 448.644 3.735 0 1 IHAF endogenous,in-man COCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O 299857507 FGSGUMAJUJSUAG-MFOYZWKCSA-N 432.885 3.998 0 1 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299887598 ZDMAAOKTSPQCGP-POZUXBRTSA-N 435.293 3.567 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cnc(Cl)[nH]c-3n2)ccc1Cl 586964146 WLXJCKHPOVYLTE-UHFFFAOYSA-N 434.312 3.743 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1OC 586976571 WDQGZGRFEWLSFH-HNNXBMFYSA-N 442.216 3.712 0 1 IHAF COC(=O)c1ccc2c(c1)NC(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348876 OKCCJNCCGYHCIJ-YKSBVNFPSA-N 433.391 3.524 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587523431 IWDDTHHQOMKPCW-RUZDIDTESA-N 438.476 3.576 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)n3cccn3)c(=O)c3ccccc23)c(O)c1 587666387 AREAMHJCICXRIX-INIZCTEOSA-N 431.496 3.713 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCCN2CCOCC2)N1 587775254 RQUASOBUHJXGJK-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587789704 FKMPWTVITFHRRH-FIKIJFGZSA-N 429.289 3.711 0 1 IHAF COc1cc(C)c2c(c1)[C@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)C(=O)N2 962950129 DZKYVIXBTTVLPA-JOCHJYFZSA-N 432.442 3.870 0 1 IHAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)O)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962959 IAERHNBHVKUFPQ-QRWLVFNGSA-N 426.847 3.923 0 1 IHAF CN1CCN(Cc2cccc([C@@]3(C4CCC4)NC[C@H]4CC(=O)N(C)c5cccc3c54)c2)CC1 963024717 LKOJXYQCTLARIF-LYZGTLIUSA-N 444.623 3.531 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 963240258 YQWVLAFFEBVBSE-HOFKKMOUSA-N 435.483 3.624 0 1 IHAF CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCc4nc(Cl)n(C5CC5)c4C3)ncnc21 1857535159 CKTHWHXBLWBSCW-AWEZNQCLSA-N 449.950 3.766 0 1 IHAF C[C@@H](N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1 1857775400 NEDLDPMBQCLFFX-OAHLLOKOSA-N 443.532 3.884 0 1 IHAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCc2ccc(Cl)cc2)C(=O)[C@@]31C 2107914 NXJDNQFUZHKANX-XMMPIXPASA-N 437.927 3.515 0 1 IHAF biogenic Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)NCc1ccc(Cl)cc1 8604572 GCFYZDURJYPKHE-NSHDSACASA-N 426.826 3.593 0 1 IHAF C[S@](=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 28346764 UQFXLZOZOJMMLE-MUUNZHRXSA-N 442.372 3.587 0 1 IHAF C[C@@H](CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1 28822824 BZOLGOXCTSUSBT-HNNXBMFYSA-N 448.910 3.521 0 1 IHAF O=C1Nc2ccccc2C(=O)[C@@H]2[C@@H](c3ccccc3)C[C@](O)(c3ccc4c(c3)OCO4)[C@@H]12 40556777 CGLSPAAOSXVKBN-DDKMDXNESA-N 427.456 3.858 0 1 IHAF C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C 40847004 FCYPHPNRZQRBEL-DPBQVHGISA-N 449.705 3.986 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O 43200943 BTFCCPKDGZFGPR-UHFFFAOYSA-N 434.446 3.870 0 1 IHAF Cc1cccc(COc2cc(NC(=O)Cc3cccnc3)ccc2N(C)S(C)(=O)=O)c1 45286465 OTZYGLZYFGMQIA-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF COc1ccc(Cn2nncc2-c2cc(OC)c(OC)c(OC)c2)cc1Br 58592672 DJZQJBWXGJHVGA-UHFFFAOYSA-N 434.290 3.790 0 1 IHAF Cc1cn2c(-c3cccnc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72124378 MGHJRNGQGYUSFX-UHFFFAOYSA-N 447.930 3.542 0 1 IHAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125566 PVMVGPCJZATHKJ-OAHLLOKOSA-N 438.484 3.579 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(OC)C1 96935095 LOYIMXGRFMZOFX-UHFFFAOYSA-N 432.883 3.884 0 1 IHAF COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@@H](O)CN2CCCC2)cc1 96939094 HWBREBJMJGRVFS-QHCPKHFHSA-N 435.568 3.711 0 1 IHAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(C(C)(C)C)co1 101127893 DCVPTCRKYYMBDG-OAHLLOKOSA-N 439.512 3.887 0 1 IHAF O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)C[C@H]1CCCN1C3 113109238 PROANKPZNHZDHE-GOSISDBHSA-N 430.483 3.952 0 1 IHAF CC(C)(C)n1c(-c2cc(F)cnc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21 169703417 XPVAAGSPAUMGQZ-UHFFFAOYSA-N 429.463 3.612 0 1 IHAF C[C@@H]1CC[C@H]2N(C[C@H]3[C@@H]4C[C@H]5[C@@H](CC(=O)[C@H]6C[C@H](O)CC[C@@]65C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 255220030 IQDIERHFZVCNRZ-UMUDFGFVSA-N 429.645 3.886 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cccc3ccccc23)C1 299875846 DOYYQVYXABUFLP-JHMXWDHMSA-N 427.504 3.669 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CO)cc3[nH]2)C[C@@H](C)O1 586967991 IKNOFTURSXZRRN-HUUCEWRRSA-N 435.553 3.904 0 1 IHAF O=C(O)c1cc(Br)cc2nc(-c3cncc(I)c3)[nH]c12 587186050 ZFQCVYXBSRLZKI-UHFFFAOYSA-N 444.026 3.690 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587737240 YXKNZDRGTVVMHC-YYSFKGJASA-N 446.288 3.822 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587797605 MKGTZQZIFUVXGI-CWTRNNRKSA-N 430.314 3.614 0 1 IHAF CCN1CC[C@@]2(c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)[C@H](C(=O)OC)C1 961782871 ZYHFMBYXNVBFLM-NBGIEHNGSA-N 443.588 3.548 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3cc(Cl)ccc3c2N2CCOCC2)cc1OC 1772627270 ADRAVHFYEMJICE-UHFFFAOYSA-N 448.928 3.575 0 1 IHAF C=CC(=O)N1CC[C@@H](c2cn3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3[nH]2)C1 1772628151 KYMRHZMEIPRWGR-QGZVFWFLSA-N 441.491 3.723 0 1 IHAF CCc1nc(NC(C)=O)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12 1857610232 FHSXVGDJUGQOBP-UHFFFAOYSA-N 438.509 3.798 0 1 IHAF COc1ccc([C@@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1 1857645594 JZZRQBXIEBVCRJ-NRFANRHFSA-N 437.572 3.680 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356480079 NYHXCNKVSOIARD-RWKCFDAFSA-N 446.628 3.656 0 1 IHAF COC(=O)[C@@H]1CCC(=O)N1C(C)(C)C(=O)N[C@@H]1[C@H](C(C)C)CC[C@@H](C)[C@]12C=C(C)CC2 2356788866 CPLVHRQXFGNYGA-GFQJZSTHSA-N 432.605 3.842 0 1 IHAF C[C@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4 2356808508 YWLUOKNUCHQDAC-BBAZEAPCSA-N 447.579 3.715 0 1 IHAF CC[C@H](C)Sc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386537 JBIJHNSNJJUZHN-ZTSFQQPJSA-N 446.613 3.801 0 3 IHAF CCn1cc(C(=O)OCC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)c(=O)c2ccc(C)nc21 2659269 SUJVYXLEROJSQA-MDYRTPRTSA-N 428.529 3.886 0 1 IHAF C[C@@H](n1cc2cc(Br)ccc2n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 28951835 LCWMHVWADYREDJ-CWTRNNRKSA-N 448.271 3.818 0 1 IHAF CCOC(=O)C(Sc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1)C(=O)OCC 38654897 UQBINMGQFGILLH-UHFFFAOYSA-N 429.473 3.865 0 1 IHAF CCc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N 72175188 PNXCLBIFIIPSDF-UHFFFAOYSA-N 444.539 3.961 0 1 IHAF CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccccc1C 73195603 UBIPXJMGZGJHMU-UHFFFAOYSA-N 426.542 3.900 0 1 IHAF Cc1cccc(O)c1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73198446 HRZLWHGHUZJYPX-RMKNXTFCSA-N 430.512 3.721 0 1 IHAF CCc1nc(C(=O)N[C@H](C(=O)NCc2cccc(OC(F)(F)F)c2)C(C)C)cs1 82070028 TXEWDXKOLVKFKV-INIZCTEOSA-N 429.464 3.675 0 1 IHAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C 82082566 ODMFUYWLOQTNRB-WMZOPIPTSA-N 435.977 3.855 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCCC[C@H]1N2 82205799 OZBZMCHXQJPQAS-WOJBJXKFSA-N 438.478 3.858 0 1 IHAF O=C(C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904745 GTALSDQXGGEWEF-DSITVLBTSA-N 442.515 3.797 0 1 IHAF COc1ccc(C2=NO[C@@H](Cc3ccc(OCCN4CCCC4)c(OC)c3)C2)c(OC)c1 103213609 DUSVOZUQPXSXHN-FQEVSTJZSA-N 440.540 3.923 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](O)CC1 254100297 ADOTWAYEZMWJBX-QHAWAJNXSA-N 449.378 3.683 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCOC1 261070958 ACAWRKNKSILJBW-JBACZVJFSA-N 428.573 3.696 0 1 IHAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc5c(cc4[nH]3)NC(=O)CO5)cc2)c1C 586948062 FOABBAZWPQKWDZ-UHFFFAOYSA-N 448.504 3.978 0 1 IHAF COc1ccc(-c2nnc(-c3ccc4nc(CSc5nc(O)cc(O)n5)[nH]c4c3)o2)cc1 586966535 HLTUPAPGWYMBGJ-UHFFFAOYSA-N 448.464 3.782 0 1 IHAF COC(=O)CC[C@H](N)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587258513 MEQDXBPZRKAFCA-AWEZNQCLSA-N 438.381 3.926 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)O2 587412464 ZCAZGRAGKYDHIB-HXUWFJFHSA-N 434.473 3.812 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(OCCn3ccnc3)cc2)N1 962974818 WWNMHLNHTNWXFK-YLJYHZDGSA-N 433.842 3.582 0 1 IHAF C[C@H]1CCC[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(=N)O)c3ccccc23)C1 1772597569 UDFWIGKZEDOCOI-HACTYUDJSA-N 437.544 3.919 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ncccc1N1CCCCC1 1772639317 DUENZHAQPOELDS-GJZGRUSLSA-N 434.466 3.644 0 1 IHAF CN(C(=O)c1ccccc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 1857653386 XINIIKIEWBDZRW-UHFFFAOYSA-N 426.524 3.771 0 1 IHAF O=C(Cc1cc2ccccc2[nH]1)N[C@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 3614624 QGYFQKVCSHWDII-DEOSSOPVSA-N 427.460 3.935 0 1 IHAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)C1 4051224 ZHKBRKLSHHBTBY-ONTIZHBOSA-N 435.524 3.904 0 1 IHAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080803 QHVAYXAYTVTECS-JJXUHFIVSA-N 433.911 3.524 0 1 IHAF Cc1ccccc1NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 9610576 NFZYNNPVTDSOLI-HSZRJFAPSA-N 449.532 3.538 0 1 IHAF COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1 9640014 NPSZUAWJBHCYGB-UHFFFAOYSA-N 433.917 3.967 0 1 IHAF Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCN2CCCC2)n1 45230847 RAJYHZHMEMJDIS-QHCPKHFHSA-N 444.583 3.955 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c(F)cccc2[nH]1 45287996 CCVPDYXWHCZASP-QFIPXVFZSA-N 445.450 3.985 0 1 IHAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@H](c3ccc(C(F)(F)F)cc3)C2)cc1 66259539 QYNDTUFLQDDZDT-INIZCTEOSA-N 427.473 3.504 0 1 IHAF CC(C)c1c(Cc2ccccc2)n(COCc2cccc(Cl)c2F)c(=O)n(O)c1=O 71329030 FNVKJUKZYUOHQW-UHFFFAOYSA-N 432.879 3.928 0 1 IHAF CN(C)CCCCOC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085483 MDSMBSRJZFNZQN-GOSISDBHSA-N 435.977 3.953 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@H](CO)N3C)cc1 95878666 UVWXPOHQQITWBC-TUSQITKMSA-N 447.579 3.556 0 1 IHAF CCC[C@H]1CC[C@H](c2ccc(Nc3snc(O)c3C(=N)NC[C@H](O)CO)cc2)CC1 101101194 WUOGRGRIGKKWNI-DAYGRLMNSA-N 432.590 3.934 0 1 IHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccnc1OC 144425142 MVXMJDSAYZSIDL-KRWDZBQOSA-N 441.871 3.760 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 195094882 ZPUMGYOKBMEWHV-AXHZCLLHSA-N 447.560 3.806 0 1 IHAF C[C@H]1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 219510788 FMMOCQICRNBZOB-VIFPVBQESA-N 436.825 3.708 0 1 IHAF NC[C@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261088826 DDJVUEGJFOZRNK-ZJOUEHCJSA-N 442.571 3.585 0 1 IHAF Cc1cc(O)cc(-c2c(-c3cc(NCCCCO)nc(-c4cccnc4)n3)cnn2C)c1 299838573 NCSGHASLVGIKIQ-UHFFFAOYSA-N 430.512 3.805 0 1 IHAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586963368 LUHAQRXNOZAFAX-GFCCVEGCSA-N 432.449 3.904 0 1 IHAF CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587106179 ITKHOKRCCZQFFW-IERDGZPVSA-N 443.455 3.712 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)[C@H](C)Oc3ccccc3)nc2c1 587225799 UTQUMDFRSWKDTP-LBPRGKRZSA-N 446.301 3.586 0 1 IHAF CCn1nc(C)c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C(=O)C(=O)OC)c1C 587623350 QNTAQDZKINSXJE-UHFFFAOYSA-N 444.289 3.663 0 1 IHAF COc1ccc(C=O)c(-c2nc3c(Cl)ncc(I)c3[nH]2)c1OC 587787149 PYPHCSKRJDYULM-UHFFFAOYSA-N 443.628 3.713 0 1 IHAF CC1(C)Cc2ncnc(N)c2[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959925 RJGAANWQXBWZCR-QFIPXVFZSA-N 432.490 3.945 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 1857577694 ZSWAWPHPIFZGTL-DXIQSLLYSA-N 426.409 3.996 0 1 IHAF Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccc(F)cn4)C3)n2-c2ccccc2F)n1 1911574891 BVKOWESRQTZUCM-JCNLHEQBSA-N 446.461 3.987 0 1 IHAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356462715 BTXYRTCJOTWTPT-UMFSSWHCSA-N 432.495 3.963 0 1 IHAF COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccc(OC)cc1 12479288 WBKBPYMSDJXTAQ-INIZCTEOSA-N 429.416 3.523 0 3 IHAF COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC 37868514 HHGIZIQTSMFYJE-XZOQPEGZSA-N 431.492 3.956 0 3 IHAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccncc3)[C@@H]2C(=O)NC(C)C)cc1 103119761 CWNSBLHMHZQGGD-QHCPKHFHSA-N 428.492 3.765 0 3 IHAF O=C(NCc1cccc(Cl)c1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 206055815 LFHAXMAYDISQIC-UHFFFAOYSA-N 445.306 3.775 0 3 IHAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1 2356334686 LOGCDVOTLLOBOP-VIXPVTTASA-N 448.556 3.538 0 1 IHAF C[C@H]([C@@H]1CC[C@H](CO)CN1)[C@]1(C)C2=CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2C[C@H]1O 2356404176 GCDHTUKGDAYFNZ-YOQUEDGJSA-N 429.645 3.814 0 1 IHAF COc1ccc(-n2nc(C(=O)N3CCCc4ccccc43)c3ccccc3c2=O)c(OC)c1 2942970 SVDCWDSMKOYJLM-UHFFFAOYSA-N 441.487 3.996 0 1 IHAF COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 56870780 HKUIBYDTKWHKJU-ORZNUPDKSA-N 428.532 3.876 0 1 IHAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C)C 64705103 NJXITYGFPMQGLB-WFXMLNOXSA-N 448.567 3.935 0 1 IHAF COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccccc1C(F)(F)F 27618811 TYFWDERYXPQWSY-MRXNPFEDSA-N 438.427 3.538 0 1 IHAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C 27434889 KLFCITQQWINCGX-AGHHOFFYSA-N 446.588 3.605 0 1 IHAF CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2-c2c(F)cccc2F)C(=O)O)cc1 66074570 WKJSLRHTSHBOAJ-SFHVURJKSA-N 442.422 3.590 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)CC2)cc1C 504766007 ZZSQDHGSNRGFRY-CKOZJVCSSA-N 438.612 3.710 0 1 IHAF biogenic CN1C(=O)[C@@](CCC2CCCCC2)(C[C@H]2CCC[C@@H](NC(=O)c3ccncc3)C2)N=C1N 35861690 NAGJGYNUXJYJOV-PIBDYAPNSA-N 439.604 3.646 0 1 IHAF in-vitro Cc1ccc(CNc2ncnc3c2nc(-c2cccnc2)n3CCCN2CCCC2=O)cc1 82179203 HUUPBLOIDJQJAM-UHFFFAOYSA-N 441.539 3.821 0 1 IHAF COC(=O)c1cc(NC(=O)c2ccc3c(-c4nc5ccccc5[nH]4)n[nH]c3c2)ccc1O 147982961 FEKCMJFLHMKLNB-UHFFFAOYSA-N 427.420 3.851 0 1 IHAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC[C@@H]2C[C@@H]3CC[C@H]2C3)c2cc[nH]c2c1=O 145324102 OOLQDMFIISVYJN-PMPSAXMXSA-N 426.538 3.752 0 1 IHAF CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O 25408195 WWCFJELCVIXKGT-HIFRSBDPSA-N 438.471 3.723 0 1 IHAF biogenic CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95877585 HAIXHKHOPKEIOP-YMVVMYQSSA-N 431.511 3.831 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95894206 WDZYALJMJDEJOE-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCOCC1 653844237 FMAHZHHLELDKFL-UHFFFAOYSA-N 442.491 3.636 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587179706 HNRDNSBDEORHGY-UHFFFAOYSA-N 437.134 3.982 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587731457 LYKBOUBGJSBPBP-BIBXISHDSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587758171 BRYUESYLZBDGDV-WYRIXSBYSA-N 427.314 3.528 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842211 SUSGCUCQHLJPMO-CWTRNNRKSA-N 441.366 3.636 0 1 IHAF C[C@]1(c2cc(Br)ccn2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709265 QJGPCAUYWBRZAI-BBRMVZONSA-N 433.199 3.864 0 1 IHAF C[C@@]1(C2CCN(CC(F)(F)F)CC2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962647950 VNCLSKVENQLHQS-FGZHOGPDSA-N 435.490 3.823 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](c2ccc(CN3CCOCC3)cc2)(C2CCCC2)N1 962909462 XLLHDDJBKKYPOR-AZGAKELHSA-N 438.543 3.691 0 1 IHAF COc1cc(Cl)c([C@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(OC)c1 962646736 XCEZCMPGMCVHRS-PBHICJAKSA-N 431.794 3.944 0 1 IHAF Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1F 1772583570 NCUYHPFPTDVMQR-HSZRJFAPSA-N 435.499 3.827 0 1 IHAF CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)C(C)C)[C@@H]3OC)c1C 11973890 KVOLDEJCJKTEDQ-RPWUZVMVSA-N 438.616 3.896 0 1 IHAF CCOC(=O)c1c(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 13139509 URUDGDDQSSVEET-FSDCSDTHSA-N 447.484 3.856 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1coc(C(C)C)n1 1857551096 YVIQBTPTOAAPJA-UHFFFAOYSA-N 446.511 3.623 0 1 IHAF C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(OC(F)(F)F)c2)CC1 22941453 IXMZAEHXCUOHCK-KRWDZBQOSA-N 433.474 3.681 0 1 IHAF CC(C)Cn1c(=O)n(C2CCC2)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 26143881 SYHLTCRIIMLFCJ-UHFFFAOYSA-N 431.334 3.621 0 1 IHAF CSc1nc(=O)ccn1COC(COCc1ccccc1)COCc1ccccc1 27181910 DJHPKQGKMSTOKI-UHFFFAOYSA-N 426.538 3.742 0 1 IHAF COC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21 36348738 OVQBGDVXEXINLO-UHFFFAOYSA-N 434.452 3.977 0 1 IHAF C[C@H](Nc1nccc(N(CCCCN)C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 49072464 DCPIZZSRWDTFOS-SFHVURJKSA-N 431.540 3.970 0 1 IHAF COc1cc(OC)cc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)c1 49089586 IWORSPYCCXFFAN-VWLOTQADSA-N 435.520 3.989 0 1 IHAF CCN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 117690070 JCRIMVWZWOWOPT-UHFFFAOYSA-N 443.559 3.770 0 1 IHAF CC[C@@H](C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OC)cc2F)CC1 144488131 BATNNVSKXWJEQB-CQSZACIVSA-N 426.496 3.826 0 1 IHAF Cc1ccc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)nc1 167115593 QCVWIYXONONVND-RTBURBONSA-N 431.515 3.811 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C/I)c1)N2 169292902 MBCIBUXZJAIISR-CQEKUUHNSA-N 429.273 3.829 0 1 IHAF NC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261130733 LCPYNFOQLWIZBS-JCNLHEQBSA-N 430.984 3.960 0 1 IHAF CCN1C/C(=C\c2ccc(OC)cc2)C2=NN(C(N)=S)[C@@H](c3ccc(OC)cc3)[C@H]2C1 473135755 KJQAMVFGPHEOBU-QXCHSPKTSA-N 436.581 3.695 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@H]2CCCC[C@H]21 586959426 KNXSZQUNQZYETR-BNOWGMLFSA-N 447.611 3.625 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1OC 586974568 DYDMSCZHCLAQGG-CQSZACIVSA-N 431.212 3.805 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCCC1OCCO1)(CNC(=O)OC(C)(C)C)O2 587387350 PHPZLUBWTQJBOW-HSZRJFAPSA-N 434.533 3.739 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1F)(C1CCN(C(C)=O)CC1)[C@@H](C2)C3=O 587428201 XVORQIBJVGPPAO-CYFREDJKSA-N 427.447 3.875 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587731132 KNJQHDVMHFDCTJ-DYBLOJMWSA-N 446.288 3.822 0 1 IHAF O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1ccc(-n2cncn2)cc1 653737627 LXMZJXLJJOTQRI-UHFFFAOYSA-N 445.548 3.869 0 1 IHAF CCOC(=O)COc1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)ccc1OC 962632190 OWLGRXLGRCQFKH-IQMFZBJNSA-N 429.513 3.620 0 1 IHAF COc1ccc([C@@]2(C[C@H]3CC[C@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962900301 PKIWVVSWVMYVKU-ZCRMCLKNSA-N 441.499 3.958 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H]2CC[C@@H]2c2ccc(OC)cc21 962992605 HXIVUMKJMMBWTP-ROSOWXQZSA-N 445.519 3.680 0 1 IHAF CN(C)Cc1csc([C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140209 JPONMVUROLENNQ-VLIAUNLRSA-N 437.587 3.776 0 1 IHAF CCOC(=O)C(C)(C)[C@]1(C)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963161341 YZBUMFUQCPLKPB-VWLOTQADSA-N 440.540 3.789 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(Cl)c1)[C@H](C)NC(C)(C)CO 963611905 RCSZJCGCLVKPAQ-YWTKSJFSSA-N 432.992 3.884 0 1 IHAF COc1cc2ncnc(Nc3cccc(NS(=O)(=O)CC(F)(F)F)c3)c2cc1OC 1772644977 ROIHLHYMRSYEIW-UHFFFAOYSA-N 442.419 3.695 0 1 IHAF COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@H](C)C[C@@H]2C)c1=O 2356408360 DLKYWTQMMDJTIW-FIROGVPISA-N 443.540 3.971 0 1 IHAF COc1ccc(CN2C(=O)CSCC[C@]2(C)c2nnnn2-c2c(C)cccc2C)cc1 203465817 ZJMPJCIRYASDFT-HSZRJFAPSA-N 437.569 3.669 0 3 IHAF CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 13553978 TWXYXCQOGPSRAK-LJQANCHMSA-N 444.919 3.632 0 1 IHAF CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl 13560148 CRMNYGHOWIXDED-UHFFFAOYSA-N 426.344 3.573 0 1 IHAF COc1ccc([C@@H]2Cc3c(Cl)cccc3N(C[C@@H]3CCCN3)C(=O)[C@@H]2OC(C)=O)cc1 13650815 UEHOEMTYJSJMSO-WCAVRKLYSA-N 442.943 3.705 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1 13743831 WCBYKNPMNGMTAF-UHFFFAOYSA-N 426.605 3.749 0 1 IHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 29346029 ZDDVINUQFJEMFL-KXBFYZLASA-N 447.560 3.575 0 1 IHAF COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(Br)c1OC 40379782 XQVZXTKPURRCFQ-KRWDZBQOSA-N 446.253 3.563 0 1 IHAF COc1cnc2c(NCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1 45246037 GTZBFNQZVAGCGW-UHFFFAOYSA-N 437.385 3.773 0 1 IHAF Nc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085128 LOSUWSADHOOXDR-IBGZPJMESA-N 440.956 3.967 0 1 IHAF CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5F)cccn4n3)c2)CC1 96169895 HUOBWLYYEVZCHK-UHFFFAOYSA-N 431.519 3.976 0 1 IHAF COCCn1c(SCC(=O)Nc2ccccc2OC)nc2c3ccccc3nc-2c1O 101803932 ASHYOVRGEMAOCG-UHFFFAOYSA-N 438.509 3.628 0 1 IHAF O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2ncc(C[C@@H](O)CO)cc2F)cc1 207252221 ANFUHQUPNSLEOX-MRXNPFEDSA-N 441.459 3.785 0 1 IHAF O=C(NC1CC1)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225136144 CNEQPZHHCPAVQX-JTQLQIEISA-N 437.550 3.721 0 1 IHAF C[C@@H]1C[C@@H](O)[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3CN2C1)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@H](O)C5 255193736 AKEOKVMCHCDHIZ-ZPXZUCODSA-N 429.645 3.598 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257474118 LLBKWFWTEWVDKM-NVYYBKLXSA-N 448.644 3.735 0 1 IHAF CC(=O)N1CCc2c(sc(NC(=O)c3ccc(OCc4ccccc4)cc3)c2C(N)=O)C1 299857868 DEZZNMHSEKPOTG-UHFFFAOYSA-N 449.532 3.583 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 586946286 IWJSXLAJPBRYHW-ZDUSSCGKSA-N 425.432 3.706 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3cn[nH]c3cc2[nH]1 586956714 SWQJLFCMQCRGRZ-UHFFFAOYSA-N 445.504 3.866 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1 586984140 IVRLADCMARHJQX-IBGZPJMESA-N 444.329 3.851 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(C(=O)N(C)C)ccc2[nH]1 587181611 WSLNWUAPLJHOSV-SNVBAGLBSA-N 437.285 3.704 0 1 IHAF CS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(F)c1 587655397 FSWZTVIUKIWMBU-UHFFFAOYSA-N 430.407 3.874 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2cncn2)(c2ccc(F)cc2F)N1 587726773 ZUKMIOIJNJUTNN-JEOXALJRSA-N 437.263 3.936 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1 962646885 VKIJIFVLNYPEEB-OZXSUGGESA-N 447.604 3.773 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@]2(c3ccc(F)cc3)CCOC2)N1 962718070 YIUPWPHAEDAXCX-NLWGTHIKSA-N 427.369 3.982 0 1 IHAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963110149 MSDFCUAJNYCPOC-BHQPDZSVSA-N 425.544 3.956 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@H]3[C@@H]([C@@H]2C)[C@@]2(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2[C@H]3O)[C@H](O)C1 2356674848 WQAUECQWLVXHPS-JHGUHMDOSA-N 446.628 3.656 0 1 IHAF COc1ccc(/C=C/S(=O)(=O)NCc2ccccc2)c(CNC(=O)OC(C)(C)C)c1 96020277 NHRUDHNFWJXWNF-OUKQBFOZSA-N 432.542 3.810 0 3 IHAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CC2)C(=O)N1Cc1ccccc1 199363013 UESQYTKBADGRGJ-HXUWFJFHSA-N 425.573 3.623 0 3 IHAF CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)CC1 5807584 DYRURHSQYPSIJP-HXUWFJFHSA-N 428.621 3.974 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCCc1ccc(Cl)cc1 8605361 PDTZKOIBLFTCQQ-GFCCVEGCSA-N 440.853 3.636 0 1 IHAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(Cl)c1 13813149 ARRQNTXIXMFWIK-PBTSFOCYSA-N 438.948 3.585 0 1 IHAF CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1 22445263 RKCZDGJKAISPBB-UHFFFAOYSA-N 432.568 3.723 0 1 IHAF O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)CCC2 28524347 XHPNQUYPNWDBOK-FGZHOGPDSA-N 429.472 3.671 0 1 IHAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 31490074 KMHXXYXMOIOEMU-BXVOCSMGSA-N 448.644 3.768 0 1 IHAF CC(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1 71294204 GHQHPTZESKRASB-UHFFFAOYSA-N 428.540 3.801 0 1 IHAF O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(F)c12)C1CC1 73138494 ZGIDCXXYEXOUKL-OSPHWJPCSA-N 443.469 3.574 0 1 IHAF CN(C)CCCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085571 ZXXOESKGPLTUKT-QFIPXVFZSA-N 435.524 3.984 0 1 IHAF COc1ccc(-c2ccc(OC)c3c2[C@H](NC(=O)C(F)(F)F)CC3=O)c(OC)c1OC 84635146 AHSWGDYQTMNWRW-GFCCVEGCSA-N 439.386 3.694 0 1 IHAF CCOC(=O)COc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=C2C1=C(O)c1ccccc12 104093138 PNJRJBCYCPGWSV-OAQYLSRUSA-N 433.460 3.945 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 136454288 BTSHHJQHTVNSLW-LSLZVYMXSA-N 446.628 3.944 0 1 IHAF O=C(NCC1CCOCC1)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144221662 FZKWFZYRTIXNFA-UHFFFAOYSA-N 428.496 3.920 0 1 IHAF COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)CCO6)nn34)ccnc2c1 149243358 YZDSGDRDEZVFIN-UHFFFAOYSA-N 425.448 3.862 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1)N1Cc2ccc(F)cc2C1 165954062 VQPZCGUXSSJGBC-UHFFFAOYSA-N 445.498 3.731 0 1 IHAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccccn3)CC2)c2cc(F)ccc2c1 169701466 NCVIYDFWBYBHKO-UHFFFAOYSA-N 428.485 3.569 0 1 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299876736 GEYJZLNVFUKCOD-LDQXTDLNSA-N 433.911 3.524 0 1 IHAF CC(=O)OC[C@]1(C)CCC[C@]23CO[C@@H]4C[C@H]5[C@H](C)C(=O)[C@@]6([C@H](C[C@@H]21)OC(C)(C)O[C@H]56)[C@@H]43 504780736 NVXQUVWEFNMDFY-HZKKTVMZSA-N 432.557 3.506 0 1 IHAF biogenic N[C@@H](Cc1cccc(Br)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586983875 KWGLWHDIUZBBDT-HNNXBMFYSA-N 439.317 3.627 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587436629 SMKMFQQKYJWZJA-YWTKSJFSSA-N 445.512 3.533 0 1 IHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587517802 VNIPXMXTMDFMGF-AREMUKBSSA-N 447.487 3.588 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587580299 BWOQPYYMTDKVFA-SMTRDTIPSA-N 428.444 3.636 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587725895 SMUDXIFIVZLABR-YPMLDQLKSA-N 430.314 3.929 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2nc3ccccc3nc2Br)N1 963215547 BQXHRLBJRYYTCF-ROUUACIJSA-N 435.281 3.629 0 1 IHAF COc1cc(Cn2cc(C(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1 1857653691 OELKZVBDUATCES-UHFFFAOYSA-N 433.443 3.852 0 1 IHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](N3CCOCC3)C[C@@H](c3ccccc3)N12 2356320208 NBBWHPWQXANBEL-RYCFVGSHSA-N 445.563 3.845 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)C3CCCCC3)C=C2C)C1 2356867310 WQGMCKWLTNPDOT-OLKYXYMISA-N 445.648 3.665 0 1 IHAF COC(=O)[C@@H](C)Oc1cc(C)ccc1COc1ccc(-n2nc(C)n(C(F)F)c2=O)cc1 988292 ZJGSKNDTBDEOBV-CQSZACIVSA-N 447.438 3.565 0 3 IHAF O=C(NC[C@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccc(-c2ccccc2)cc1 773814 ZJSOXUXZCAZJBS-NRFANRHFSA-N 432.451 3.898 0 1 IHAF COc1cc(C[C@@]2(CCC(=O)N3CCCC[C@H]3c3cccnc3)CCC(=O)N2)ccc1F 11785709 VJNJRHQIEWKZCN-OFVILXPXSA-N 439.531 3.955 0 1 IHAF CCc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2 13734614 KDFBMTBNSCKZAB-UHFFFAOYSA-N 425.496 3.674 0 1 IHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1 13795969 FVAOOUVFQCEVRD-KBPBESRZSA-N 445.951 3.603 0 1 IHAF O=C(/C=C/c1ccc(O)cc1)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 14757234 OBSPVONVWCVMCK-XCVCLJGOSA-N 432.384 3.901 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27213498 JQAOQCLURTZPSU-GAYTVNICSA-N 448.600 3.804 0 1 IHAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@H]1CCC(=O)N1Cc1ccccc1 28569324 MALGFXLICQOISU-RUZDIDTESA-N 445.607 3.664 0 1 IHAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(N3CCCCC3)c2cc1OC 40401293 FGLKSDXUPOMRLA-UHFFFAOYSA-N 425.577 3.702 0 1 IHAF O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)O 40421876 ILJWMHLLBUNHIQ-GOSISDBHSA-N 426.383 3.939 0 1 IHAF in-vitro CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC 40917564 HGIHHVZLJDFVOI-GKCIPKSASA-N 443.544 3.534 0 1 IHAF CCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 45284855 AIYYEMMWHVIHEP-UHFFFAOYSA-N 443.519 3.793 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3ccccc3)ncnc21 82178395 NESSVNVOFHYFQD-UHFFFAOYSA-N 427.512 3.513 0 1 IHAF CC(C)[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(C(C)C)c2=O)N1 82206531 RAFLSSNAMUUBMW-HNNXBMFYSA-N 426.439 3.552 0 1 IHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82209887 AXGBDDJXUVDFIT-LEWJYISDSA-N 434.577 3.783 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82209959 IAOLQIGADONBJJ-YADHBBJMSA-N 430.589 3.720 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@H]23)cc1 95875428 SSDINZVWFGXAQN-VWXWNSJVSA-N 440.609 3.642 0 1 IHAF CCc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1 144189777 VEPCLWNZVIFGGO-UHFFFAOYSA-N 441.539 3.714 0 1 IHAF Cc1ccc(S(=O)(=O)c2cc3cnc(Nc4ccc5[nH]ccc5c4)nc3n(C)c2=O)cc1 198722256 OBJHBFRLGFYXOG-UHFFFAOYSA-N 445.504 3.695 0 1 IHAF CCNc1nc(Nc2cn(C(C)(C)c3nnc(C)o3)nc2Cl)ncc1C(F)(F)F 205708354 SJXXOPHKNUAQNN-UHFFFAOYSA-N 430.822 3.996 0 1 IHAF O=C(Cc1ccc(Br)cc1)NCC1=Cc2ccccc2O[C@]1(O)C(F)(F)F 473083959 DPFBEXUPOKYSGS-SFHVURJKSA-N 442.231 3.835 0 1 IHAF O=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CCCCCc2ccccc2)[C@@H]1O5 473113360 GFYUJZNSYCSCSJ-FDBFMKMFSA-N 433.548 3.528 0 1 IHAF O=S(=O)(NCCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1c(Cl)cccc1Cl 586943345 RZGFFJCPABIKKK-UHFFFAOYSA-N 442.221 3.947 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587226702 FHQOXGRKBFWJBP-UHFFFAOYSA-N 440.809 3.778 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(SC(F)(F)F)cc2[nH]1 587227465 NNEQSNMDCLBVHJ-UHFFFAOYSA-N 438.431 3.717 0 1 IHAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OCC(=O)N(C)C 587377372 WUOGBSSOZAVGKW-SFHVURJKSA-N 432.904 3.803 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]12 962967651 BPVTZLZZDXTLNQ-UQLQBKHNSA-N 442.890 3.832 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1ccc3nc(N)oc3c1)N(C(=O)c1ccccc1N)CC2 963140890 NLEYQEFVEVXLIN-QFIPXVFZSA-N 444.491 3.797 0 1 IHAF O=C(NCCN1CCOC1=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772569687 BRLBFQIVLMSNLV-UHFFFAOYSA-N 446.385 3.623 0 1 IHAF CCOC(=O)c1cc2c(n1C)-c1nc(OC)c(S(=O)(=O)c3ccccc3)cc1CCC2 1772634434 BCZHXHNSUGBCQD-UHFFFAOYSA-N 440.521 3.594 0 1 IHAF CN(C)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(Cl)cc3)cc(=O)c2c1 1857765274 XUJCBCJNHZXJCY-ONNFQVAWSA-N 440.883 3.817 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@H]3CC[C@@](C)(C[C@H]32)[C@H]1C=COC(=O)C=C(C)C 2356562367 VKHACZXOCHJKOR-PQWRYPMOSA-N 432.557 3.766 0 1 IHAF CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nnc12 1331842 QTBNHJIDIWBQPX-MRXNPFEDSA-N 447.564 3.770 0 3 IHAF CCCc1cn2ncc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3784352 FKSQNLMGHVITGQ-UHFFFAOYSA-N 427.468 3.682 0 1 IHAF CCCCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@H]1[C@@H]2C 3840571 UGPFCDZUYKBHID-TYNPDJOYSA-N 449.661 3.903 0 1 IHAF biogenic CCC[C@@H](OC(C)=O)C1=C(Br)C(=C(Br)Br)OC1=O 13379396 GKLOGZLMFMQARH-ZCFIWIBFSA-N 446.917 3.883 0 1 IHAF biogenic COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N[C@@H]2CCCC[C@H]21 13539789 PTBCTVVKUYENGB-VSKRKVRLSA-N 449.551 3.593 0 1 IHAF CCCCNC[C@@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1 13555986 OZEXOCILYLUAHK-HSZRJFAPSA-N 435.568 3.514 0 1 IHAF Cc1c(C(=O)O)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861612 QCFDKLAYQIEAPB-UHFFFAOYSA-N 425.441 3.613 0 1 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1 25199777 APLGISPYKZKKQD-VQIMIIECSA-N 425.554 3.893 0 1 IHAF biogenic Cc1ccc2c(c1)OC[C@@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]13)O2 26153125 DKVKSKXAJRIWHG-IOUHDTFGSA-N 428.525 3.640 0 1 IHAF O=C([C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1 26492866 PMPWIEOOBVPIPM-GOSISDBHSA-N 431.533 3.714 0 1 IHAF COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 28647686 BLXJJXHYOKCIGM-KMDXXIMOSA-N 444.487 3.751 0 1 IHAF Cc1cc(Nc2nc(Sc3ccc(NS(C)(=O)=O)cc3)nc3ccccc23)n[nH]1 34351078 XUAORJVHYWCADO-UHFFFAOYSA-N 426.527 3.928 0 1 IHAF COc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4CCCC[C@H]4C)C3)sc2c1 34858481 FAJWIBQKXRYRFW-QZTJIDSGSA-N 430.618 3.902 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 82220791 JDKBKVMSCUGAAY-DJIQUPMWSA-N 448.563 3.951 0 1 IHAF CCOC(=O)N1CCN(CCOc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1 95557081 QIDBLHIQPFHHSN-UHFFFAOYSA-N 427.332 3.640 0 1 IHAF Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)C3)ncnn12 96270190 NXNPDXUSIAPGFQ-UHFFFAOYSA-N 431.397 3.677 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H]1CC1(F)F 100636889 OSPNKCNVBDWYRP-WSTZPKSXSA-N 433.543 3.949 0 1 IHAF CC(C)(Oc1ccccc1Cl)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 101102702 BOJWTWDRXNJANH-OZZCHCHLSA-N 425.978 3.606 0 1 IHAF CCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCCNC2)c1O 115476405 MKXPBYCTEVMLQI-CQSZACIVSA-N 437.949 3.778 0 1 IHAF O=C(O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1cccc(F)c1 117289777 OVGHJHDJWQPIDD-QQFNCUIESA-N 440.515 3.745 0 1 IHAF CN1CC[C@@H](C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)C1 167011415 CYRMNXSQOKRJSP-HSZRJFAPSA-N 430.552 3.802 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC1CC1 169330515 ZGFXSRVXZARDSQ-MHORFTMASA-N 425.310 3.811 0 1 IHAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnnc(N2CCOCC2)c1 220581825 HMYPLUBRLSAURN-UHFFFAOYSA-N 443.429 3.955 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299881125 NLGDYWOVMANABD-TWWGPRNNSA-N 428.916 3.860 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4ccc(CC(=O)O)cc41)[C@@H](C2)C3=O 587449266 IVAPQCQWWFHYDU-RXFWQSSRSA-N 426.424 3.558 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cc3c(cc1OCC(=O)OCC)OCO3)CC2=O 587491709 PFKAPQUENTVAHF-LJQANCHMSA-N 428.437 3.722 0 1 IHAF CCOC(=O)c1c(-c2cc(F)c(F)c(OC)c2F)[nH]c2ccc(S(C)(=O)=O)cc12 587649830 LMNJEAFPIXBCQS-UHFFFAOYSA-N 427.400 3.841 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587761610 QKLAMMIGUQQRHP-WYRIXSBYSA-N 427.314 3.528 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)N1 587772325 ZVDNCTUCAZWZAR-ZJTDPSCFSA-N 439.369 3.899 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2c[nH]c3c(I)cccc23)N1 962926579 XNZRXYNVRTUADW-WMLDXEAASA-N 436.224 3.600 0 1 IHAF COc1cc(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)(C)C)ccn1 1772592799 XOPXTKOQXWMGEF-NRFANRHFSA-N 426.542 3.787 0 1 IHAF CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3cc(F)ccc32)CC1 1857596402 XXSYQBPHKSVOIL-UHFFFAOYSA-N 431.558 3.678 0 1 IHAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]cc(OC)c3c2)c1F 1857770142 OXQNNKPZXYDCQJ-UHFFFAOYSA-N 440.884 3.768 0 1 IHAF COc1ccc(NC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)c(OC)c1 8588978 UWEUYMFQNJFHTH-HSZRJFAPSA-N 447.491 3.984 0 3 IHAF CN1CC[C@@H]2CN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3Br)C[C@@H]21 199734643 QSHHCMZXFMENHW-XPGWFJOJSA-N 435.387 3.905 0 3 IHAF CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)[C@H](C(N)=O)C(C)C 27089004 NTIGBSABUIVQAZ-QFIPXVFZSA-N 434.544 3.562 0 1 IHAF CCOC(=O)Nc1cc2c(c(NC(=O)OCC)n1)N=C(CN(C)c1ccccc1)CN2 28101313 FPRJPWDEHSBSIK-UHFFFAOYSA-N 426.477 3.853 0 1 IHAF COc1cccc2c1Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2 28564457 RLALGYZYMCYTDE-UHFFFAOYSA-N 441.451 3.989 0 1 IHAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)[C@H](C2)N(CC2CC2)CC[C@@]314 36221413 FMWAPMNLTHJZRN-QHWQHVLLSA-N 427.548 3.842 0 1 IHAF O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(Cc2ccccc2)CC1 49067820 ZEFMADFFEYXWGY-KAYWLYCHSA-N 432.608 3.708 0 1 IHAF Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O 59298810 PGSJGMBATWDZHU-UHFFFAOYSA-N 448.350 3.627 0 1 IHAF C[C@H]1CNc2c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211171 SKHNGLXPEOFJLN-INIZCTEOSA-N 430.483 3.949 0 1 IHAF COc1cc(CCC(=O)CC(=O)CCC[C@H](C)NC(=N)NC2CCCCC2)ccc1O 85627176 XAYZQSAOHULPHK-KRWDZBQOSA-N 431.577 3.867 0 1 IHAF biogenic,in-vitro O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95874152 GZZVVNXBENMUSU-SDHSZQHLSA-N 434.584 3.625 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874545 UXWFLCHGNOUGGB-STROYTFGSA-N 441.575 3.742 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95893893 MGLUOCICCQYXLO-CUYJMHBOSA-N 445.494 3.776 0 1 IHAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904742 GTALSDQXGGEWEF-CCDWMCETSA-N 442.515 3.797 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccnc2)cc1 100106445 WOSNQTGQLLFBJW-KOUNCHBCSA-N 425.941 3.531 0 1 IHAF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 105177920 WBSWENNQRBROJP-HXQKEGBBSA-N 438.547 3.920 0 1 IHAF Fc1nccc2c3cnc(Nc4ccc(CN5CCNCC5)cn4)nc3n(C3CCCC3)c12 117688462 VZTCGTGRVPUXNQ-UHFFFAOYSA-N 446.534 3.778 0 1 IHAF N#Cc1nc(C(=O)NCC2(C(=O)O)CCCC2)c(O)c2ccc(Oc3ccccc3)cc12 146693099 JSYWJICQZNCWHF-UHFFFAOYSA-N 431.448 3.979 0 1 IHAF COc1cccc(CNC(=O)c2nc3cccc(OCCCc4ccccc4)c3c(=O)[nH]2)c1 149643133 LDNNWMRHFHSZRE-UHFFFAOYSA-N 443.503 3.873 0 1 IHAF O=C(O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586957510 CFDJTYXPLUHMGQ-UAOJZALGSA-N 425.510 3.956 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1OC 586976574 WDQGZGRFEWLSFH-OAHLLOKOSA-N 442.216 3.712 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)n4cc(Cl)cn4)[nH]c3c2)cc1 587083058 ZRBVRKJDOVIATI-LBPRGKRZSA-N 431.905 3.832 0 1 IHAF C[C@@]1(c2ccc(C[C@H](N)C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341597 ZDNCYJLKJVEQEU-HOKHCIIBSA-N 435.451 3.760 0 1 IHAF CNS(=O)(=O)c1sccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369352 GGZNELWBTBUAKH-NQIIRXRSSA-N 447.509 3.775 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587414009 VAOXGLKMTLQBOF-RCZVLFRGSA-N 447.443 3.561 0 1 IHAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517094 GSNDZNTUJYIVFO-VOIUYBSRSA-N 429.513 3.699 0 1 IHAF Cn1c(C(=O)O)cc(Br)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540169 LPKDZGYYRIEXGN-DNVCBOLYSA-N 444.237 3.894 0 1 IHAF O=C(OCc1ccccc1)C1CC2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962676959 YNCSMMWDGUGFEV-QWQODOGXSA-N 430.504 3.682 0 1 IHAF COc1cccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc12 1772619026 AKYDIAAKSOREKF-UHFFFAOYSA-N 443.459 3.566 0 1 IHAF O=C(NCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1 1857538408 AHZFDILGMKKVOK-XMMPIXPASA-N 434.971 3.872 0 1 IHAF OC[C@@H]1CCCCN1c1nc2ccccc2c(=NCCc2ccc(Br)cc2)[nH]1 1857603039 WSHNDWQZNGVNFP-SFHVURJKSA-N 441.373 3.820 0 1 IHAF COc1ccc(-c2cn3c([n+]2-c2c(C)n(C)n(-c4ccccc4)c2=O)CCCCC3)cc1 15962385 BBIHGPGVGCOXHP-UHFFFAOYSA-N 429.544 3.965 0 3 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1 58581124 IXGWLWZIGFRGDR-UHFFFAOYSA-N 433.339 3.703 0 3 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCC(C)(C)CO 768835 VJNUQAUXOWZUAK-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF C[C@@H]([C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)CCC(C)(C)O 2554906 CRAPXAGGASWTPU-VJFGKQNXSA-N 448.644 3.768 0 1 IHAF COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 11995354 PSRQTQHKJQSLCO-IBGZPJMESA-N 428.554 3.619 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@H]1C2 14858268 XTSSAALSNSPVIH-HNELABEUSA-N 428.525 3.904 0 1 IHAF endogenous,in-man Cn1c(C(=O)N2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)cc2sccc21 20383082 YORQBDHEGDQUOV-UHFFFAOYSA-N 442.629 3.569 0 1 IHAF Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 64527547 FTNDRAYELRWNAF-UHFFFAOYSA-N 442.504 3.866 0 1 IHAF NCc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 66102070 DCHBCRXYTVDVHS-DEOSSOPVSA-N 427.552 3.989 0 1 IHAF Cc1cc(C(=O)NC2CCN([C@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)no1 72101431 ZMDYJHWZJYQBPJ-HXUWFJFHSA-N 429.883 3.549 0 1 IHAF CCN(CC)C[C@H](O)CN(Cc1ccc(OC)cc1)Cc1cc2ccccc2nc1OC 96939077 CVBHIRIOQQPBCH-QHCPKHFHSA-N 437.584 3.957 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1 169722929 HPNTXHJNERVCKB-RYQLBKOJSA-N 435.311 3.666 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299887067 YGGRVUQWWVTONA-JDCWHPJTSA-N 438.524 3.605 0 1 IHAF Cc1cc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(Cl)c(C)c1Cl 473130130 KEYQCMJVXTXLPY-UHFFFAOYSA-N 447.369 3.776 0 1 IHAF CC(C)(C)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2n1 587003374 UJUZJJMZGWIFNY-UHFFFAOYSA-N 429.318 3.986 0 1 IHAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(I)cnc4[nH]3)cc2N1 587124015 KMKBUBUFCWQSMU-LDWIPMOCSA-N 448.190 3.734 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(F)c(OC)c4N)[nH]c3c2)cc1 587133327 OIPFRWISNNZWDM-UHFFFAOYSA-N 442.472 3.769 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(F)c(C(=O)O)cc2[nH]1 587181155 NVDCNXCTBTUMAL-SSDOTTSWSA-N 428.205 3.839 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCC[C@@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587232810 COLWGYWQZBNCLZ-HOTGVXAUSA-N 436.578 3.802 0 1 IHAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N(CC)CC 587385007 AYQBFUCIPLMNEB-OAQYLSRUSA-N 426.513 3.930 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587992 QWOSBOCCSOGFDK-CJFMBICVSA-N 447.443 3.863 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596417 OMFROGRSFKALNE-SQJMNOBHSA-N 432.428 3.772 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587727385 BYMJDWJXFZDGDR-YBTHPKLGSA-N 448.267 3.931 0 1 IHAF COC(=O)[C@@H]1[C@H](C)CC[C@@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962634380 VKBQRXBJZGMMDO-UADBYCHDSA-N 445.512 3.550 0 1 IHAF COc1ccc2cc([C@@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)oc2c1 962972090 TZRCOEWKNNFNHC-QVKFZJNVSA-N 435.810 3.596 0 1 IHAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3nnc(N)s3)cc2)C2CC2)CC1 1772582958 RHKWHLDRQMFYPC-UHFFFAOYSA-N 443.573 3.791 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O 1772643276 LIPIBSCGCFUPRA-CYBMUJFWSA-N 432.901 3.526 0 1 IHAF C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(C)C6)C5)cn4)ncc3F)c21 1857618777 NUQPUUVUEUDBEL-MRXNPFEDSA-N 448.550 3.657 0 1 IHAF C[C@@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]2(C1)C(=O)N4 2356808510 YWLUOKNUCHQDAC-OFUKEDNWSA-N 447.579 3.715 0 1 IHAF COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2cnc(N3CCOCC3)s2)C1 13596477 TYMXXJSBANGOMG-OAHLLOKOSA-N 435.977 3.737 0 3 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCC(C)(C)CO)c1 771444 HIZYRBGQSNPBGQ-GMAHTHKFSA-N 440.540 3.711 0 1 IHAF O=C1NC(=O)[C@@H](Cc2ccc(F)c(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)S1 1486390 CUEROBNOJYMPEH-OAHLLOKOSA-N 426.391 3.669 0 1 IHAF CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1 6745216 QKWLRODKIRAAQF-UHFFFAOYSA-N 448.489 3.839 0 1 IHAF O=c1nc(Nc2ccccc2)[nH]c2c1ncn2CCCCN1CCC(N2CCCCC2)CC1 13644886 JNYGGMNIHMIHGW-UHFFFAOYSA-N 449.603 3.594 0 1 IHAF OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1 13730918 PEBXNNOYEDSSON-UHFFFAOYSA-N 442.485 3.732 0 1 IHAF CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2ccc(C(F)(F)F)nc2)CC4)CC1 28528391 LEAUQAPSKBANBC-UHFFFAOYSA-N 441.457 3.603 0 1 IHAF CS(=O)(=O)c1ccc(-c2nc([S@](=O)Cc3ccccc3)cc(C(F)(F)F)n2)cc1 29132829 PTZIKSYGOJOODQ-NDEPHWFRSA-N 440.468 3.874 0 1 IHAF CCC(=O)N1CC2(C1)CN(CC1CCCCC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95868877 MAAVUPSZWQHPGQ-QFIPXVFZSA-N 439.600 3.606 0 1 IHAF Cc1c([C@H](O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CN(C(C)C)C(C)C 96941830 GFQVZEFBKKUURV-ILBGXUMGSA-N 437.584 3.509 0 1 IHAF Cc1csc([C@](C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1 103283788 RUBXKEUIPGVNOW-SFHVURJKSA-N 434.497 3.825 0 1 IHAF CCOC(=O)Cc1csc(NC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)n1 218637570 VVDIZIAKHOHKIE-UHFFFAOYSA-N 432.477 3.941 0 1 IHAF FC1(F)CC[C@H](Nc2nc(N[C@H]3CCOC3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 223150907 HBTPVNIAECEEFE-QWRGUYRKSA-N 430.381 3.753 0 1 IHAF O[C@@H](CNc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccccc1 223671752 OCGADBCHKGCNJO-MJGOQNOKSA-N 432.553 3.673 0 1 IHAF CCCc1nc(C)c2c(=O)nc(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)[nH]n12 224526555 OQSYENMWQGYXMW-UHFFFAOYSA-N 447.495 3.530 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]1[C@@H]2C 255249842 NYHXCNKVSOIARD-HUCNPTKYSA-N 446.628 3.656 0 1 IHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(CO)cc2[nH]1 586976627 BBGJSBJQISNQLW-LBPRGKRZSA-N 441.123 3.528 0 1 IHAF CCOC(=O)c1cc([C@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392234 XROSODJKXTZQGI-VWLOTQADSA-N 448.475 3.700 0 1 IHAF COc1cc2c3c(c1)O[C@](Cn1ccnc1)(c1ccccc1Br)[C@@H](C2)C3=O 587414737 WYBBIAHHIVIGAN-HRAATJIYSA-N 425.282 3.997 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(CCc4c(I)ccc(OC)c41)[C@@H](C2)C3=O 587428996 SCYOVKJSGLSSES-RBZFPXEDSA-N 448.256 3.898 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 587774418 NMNQNUJRGHSORN-IVZQSRNASA-N 449.364 3.923 0 1 IHAF COc1cc2c(cc1OC)-c1nc3ccccc3c(C(=O)NCCN3CCCC3)c1CC2 1772646050 JAJHPFHVWOOUFK-UHFFFAOYSA-N 431.536 3.843 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccc2C(F)(F)F)C1=O 1857560232 LYDQCJJNPZBLSS-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF COc1ccc2c(c1OC)C[C@@H]1c3c(c(Br)c4c(c3OC)OCO4)CCN1C2 1857761948 GBDCPVHTZPSOOB-CQSZACIVSA-N 448.313 3.859 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNCc4cccc(OC)c4)O3)no2)cc1 2356287533 LDTGJJSJEBEJEP-JBRSBNLGSA-N 438.524 3.600 0 1 IHAF CN(C(=O)OCc1ccccc1)[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O 2356836760 LDIJNYMIORULRP-FQEVSTJZSA-N 428.485 3.805 0 1 IHAF COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1 20143241 QQZGHBPMYRFSPB-UHFFFAOYSA-N 436.556 3.786 0 3 IHAF CCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4792839 FBEXRYHXEYDGQK-LOSJGSFVSA-N 446.595 3.937 0 1 IHAF N=C(N)Nc1ccc(C(=O)Nc2ccc(S[C@H](CC(=O)O)c3cccnc3)cc2)cc1 13589333 QLQWRRASCYZFRO-LJQANCHMSA-N 435.509 3.947 0 1 IHAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCc2ccccn2)cc1 13746892 APUCFGMBXSLHQL-GVXSCFBNSA-N 446.503 3.903 0 1 IHAF COc1cc(Nc2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)cc(OC)c1 15779027 ZRKZKRLSSRRMRU-UHFFFAOYSA-N 434.496 3.567 0 1 IHAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCC3)CC(=O)N21 15955711 UVPHCLCNFXTFMC-PXDATVDWSA-N 429.520 3.804 0 1 IHAF biogenic CC(C)N1CCC(N2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@@H]2CCO)CC1 20451339 LDEVHCPXQKLGFW-SANMLTNESA-N 433.640 3.999 0 1 IHAF CCCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)CNC(C)(C)C 25978754 JQKOBLCEKYXRTO-MRXNPFEDSA-N 434.558 3.695 0 1 IHAF CC(=O)Nc1cc(Cl)ccc1NCC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C 28530855 LVFJZDICAVGCQC-OAHLLOKOSA-N 432.927 3.582 0 1 IHAF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O 40423899 XWLOUPQGKQPWSU-QFIPXVFZSA-N 435.524 3.682 0 1 IHAF O=C(O)c1ccc(-c2noc(C3CCN(C(=O)N[C@H]4C[C@@H]4c4ccccc4)CC3)n2)cc1 43078665 ACXQPBJHXILGLA-UXHICEINSA-N 432.480 3.880 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NCC(C)C)c3cc(OC)c(OC)cc3n2)C1 82136511 CXDBOPWRAUZPSE-QGZVFWFLSA-N 443.592 3.800 0 1 IHAF CC(C)c1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2ccc(Cl)s2)C1 95580620 WIMXOLDVKJDYQI-HNNXBMFYSA-N 429.007 3.957 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95877584 HAIXHKHOPKEIOP-NZJKTDFXSA-N 431.511 3.831 0 1 IHAF CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1 103288633 XMZWZQLZWDRPTG-UHFFFAOYSA-N 435.952 3.727 0 1 IHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCC[C@@H]2C1 144204491 AYSAWVYDAAZJHQ-LJQANCHMSA-N 439.523 3.684 0 1 IHAF CN(c1ccc([S@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2)c1 169311724 NUTVNZYDHVRRAX-LJAQVGFWSA-N 446.525 3.641 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195065396 VIHWKPLDJKOFHT-QXQTZIGYSA-N 447.506 3.659 0 1 IHAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)C(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1 205438758 MBHAWZXUFVGFIE-HSZRJFAPSA-N 438.480 3.662 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(CO)cc2[nH]1 587109204 VPGAKLCMGMJOEA-MRXNPFEDSA-N 425.432 3.600 0 1 IHAF O=C(O)c1cc2c(nc1O)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344617 HJFWNJNWJFEPCB-YKSBVNFPSA-N 435.407 3.921 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccc(C(F)(F)F)nc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505596 HZQVNYDOFCDNHB-FQEVSTJZSA-N 439.455 3.885 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCOCC2)nc2ccccn12 587586565 ITKABYFPDVBENU-RDPSFJRHSA-N 443.459 3.579 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587699250 WUWJVAZPCSUCGW-DYBLOJMWSA-N 427.701 3.729 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760527 KTKCFKVLMBBUAZ-LAJNKCICSA-N 429.289 3.815 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587771931 GTHWRZUHPGMUKO-YZJAPGALSA-N 441.341 3.583 0 1 IHAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962723523 YYSNTMSXEVPPAY-WTTHBWPPSA-N 432.605 3.583 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 963232564 OOAPEDFVJIUYBM-ROUUACIJSA-N 428.370 3.698 0 1 IHAF Cc1ccc(Cn2nc(C)c([C@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c2Cl)cc1 963548116 FECLDGYNWUSQEE-UWJYYQICSA-N 425.916 3.904 0 1 IHAF N[C@H]1C[C@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857566447 VOPRZOAUHMPYOS-SFTDATJTSA-N 432.524 3.684 0 1 IHAF COc1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1 1911571725 RZOQFRBYXJSMNW-UHFFFAOYSA-N 447.539 3.549 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=CC(=O)O[C@@H]1O 2356600165 CAZJARHTQMIAOX-FXVTYJFRSA-N 446.540 3.921 0 1 IHAF CC(=O)Nc1cc(C(=O)N2CCC3(CC2)OCCO3)ccc1Sc1ccc(F)cc1 3048863 JMSXCFWYLIKSSI-UHFFFAOYSA-N 430.501 3.914 0 3 IHAF COc1ccc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc1 13441821 ODRIFPHNSHOZGS-JOCHJYFZSA-N 431.554 3.556 0 1 IHAF OC1=NCCN1CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26376657 UIKUTSSOIQGDCL-LADGPHEKSA-N 440.538 3.779 0 1 IHAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 28818120 UESRDXOTUAFPQL-HHHXNRCGSA-N 435.612 3.821 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1Cl 58538466 LCMNFAJWKRBLFW-UHFFFAOYSA-N 433.339 3.703 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NC[C@@H](C)c3ccccc3)ncnc21 82188578 UAKMKNKFEAEAAG-LJQANCHMSA-N 442.567 3.963 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@H](O)CO)ccc21 95572450 JRCIIGGTYWLOSY-GOSISDBHSA-N 425.431 3.770 0 1 IHAF O=C(Cc1ccc(F)cc1)N1C[C@H]2C(=O)N(c3ccc(OC(F)(F)F)cc3)CC[C@H]2C1 96169510 JWSKCIUKSQDXOH-HNAYVOBHSA-N 436.405 3.778 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@H]2O5 100825053 APFIBTMKZJWVHH-IEXQBTOSSA-N 427.585 3.634 0 1 IHAF CCN1CNS(=O)(=O)c2cc(C(=O)Oc3ccccc3OCc3ccccc3)ccc21 169325226 AFTYJHYTWLXEBT-UHFFFAOYSA-N 438.505 3.561 0 1 IHAF CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC21CCc2ccccc2CC1 201271558 RPMOWVGUFCVRCE-NDEPHWFRSA-N 448.526 3.917 0 1 IHAF COC(=O)[C@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 253688766 CITPUJYNYUEWLI-FRRPADDOSA-N 443.712 3.984 0 1 IHAF O=C(Cn1ccc(=O)n(Cc2cc(Cl)cc(Cl)c2)c1=O)Nc1ccccc1Cl 299855022 CJWIAADTGXVZHP-UHFFFAOYSA-N 438.698 3.657 0 1 IHAF Cc1cccc(-c2ccccc2)c1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 586879570 UAKMYZNLTAQMHL-UHFFFAOYSA-N 440.547 3.955 0 1 IHAF CN(Cc1nc2ccc(Br)c(C(F)(F)F)c2[nH]1)S(=O)(=O)c1cccnc1 586928511 DNBUWXJMAGRKKZ-UHFFFAOYSA-N 449.252 3.560 0 1 IHAF CCOC(=O)Cc1ccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2c1 586980561 XZCWOFBDTKOONO-UHFFFAOYSA-N 447.285 3.831 0 1 IHAF CCN1C(=O)C[C@@H](c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)[C@@H]1c1ccccc1Cl 587061399 LLJGBRAGZTUGCZ-VLIAUNLRSA-N 446.960 3.544 0 1 IHAF NC(=O)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587579268 UBOKNPBBMXSIDN-WIOPSUGQSA-N 428.444 3.925 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724063 ZDGKQCYBQUGEHD-NIVTXAMTSA-N 430.268 3.898 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587789711 FKMPWTVITFHRRH-WIUDPPPLSA-N 429.289 3.711 0 1 IHAF C[C@@]1(c2cc3c(cc2N)OCCO3)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952478 ILMDVXYUSOUKNN-NRFANRHFSA-N 434.458 3.974 0 1 IHAF C[C@]1(c2ccc(NC(N)=O)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194666 QFPDQBMGVZBRSA-CRAIPNDOSA-N 427.810 3.712 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3cc(Cl)ccc3NC(=O)[C@H]2Cc2cccnc2)cc1 1857641126 HZQWTEQVFAISGU-HXUWFJFHSA-N 435.867 3.639 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3cccc(Cl)c3NC(=O)[C@H]2Cc2cccnc2)cc1 1857761502 WJHGHBVJJIPNFW-LJQANCHMSA-N 435.867 3.639 0 1 IHAF C[C@@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)[nH]c(=NCCN)nc21)c1ccccc1 1857771898 YPVYLNANXKPTGX-AWEZNQCLSA-N 437.935 3.525 0 1 IHAF COc1ccc([C@H]2C[C@H]3Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@]3(O)c2ccccc2)cc1 2356622681 LQYJRWROYVBAKF-ZZGBNDFWSA-N 434.488 3.736 0 1 IHAF CCO[C@@H]1OC(C(=O)Nc2ccccc2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO 13635022 GNPMYTPVPKSOTF-KHCICDEESA-N 425.481 3.803 0 3 IHAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95568932 ZBPADGIAKGEHBG-QFIPXVFZSA-N 431.544 3.543 0 3 IHAF CC(C)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 2457820 IWSZOAYVYHFEOR-FQEVSTJZSA-N 432.318 3.809 0 1 IHAF COc1ccccc1N1CCN(c2ncnc3sc(C(=O)N4CCCC4)c(C)c23)CC1 2931122 LORHZSJRNBNYTR-UHFFFAOYSA-N 437.569 3.571 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049639 AAUOYJZCZHBGTG-PKOBYXMFSA-N 435.293 3.833 0 1 IHAF COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(Oc3ccccc3)nc21 4238322 LWRZQIJWZOEXKI-UHFFFAOYSA-N 427.464 3.784 0 1 IHAF COc1cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1 13732868 XBKMGYLXZQJCAF-HSZRJFAPSA-N 444.491 3.665 0 1 IHAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc45)c3n2)CC1 40379943 AUUMVXKKOQIOSI-UHFFFAOYSA-N 443.433 3.549 0 1 IHAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)O 71329416 XWUCDOCUSPAHFU-QPJICYPMSA-N 446.956 3.520 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873750 UNIZDRPZBYZPGT-TWJOJJKGSA-N 445.538 3.953 0 1 IHAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(F)cc2)CC1 103254629 RQNLXXKOHOBYOE-NRFANRHFSA-N 430.564 3.702 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@](O)(CO)CO2 119268934 LAJZFNUUUUJYJR-MLBSDYKWSA-N 446.628 3.801 0 1 IHAF in-man COc1cccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 138465483 VSHFJDFDEHUHMG-VGSWGCGISA-N 425.558 3.543 0 1 IHAF Cc1[nH]c2cn(CC(=O)N3CCCC3)c(=O)c-2c(-c2ccc(Cl)cc2Cl)c1CN 169730458 YWPLXDWERSRHGK-UHFFFAOYSA-N 433.339 3.645 0 1 IHAF COc1cc(-c2cnn(C)c2)c(C)cc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1 207622236 PILYAHUGKPCZGY-UHFFFAOYSA-N 426.484 3.886 0 1 IHAF Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)cnn1 220582016 CHLVIYONHNDXJY-UHFFFAOYSA-N 443.429 3.955 0 1 IHAF C[C@H]1[C@H]2CC[C@H]3C4=C([C@H](O)[C@H]3[C@@H]2CN2C[C@H](C)C[C@H](O)[C@@H]12)[C@@]1(C)CC[C@H](O)C[C@H]1CC4 255208931 FDIPAIOIWFYCSP-BJAWZIISSA-N 429.645 3.598 0 1 IHAF O=C(O)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587338548 OJVCWEDHEZZSPH-DHLKQENFSA-N 447.418 3.607 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C(=O)c1ccc3c(c1)OCO3)(c1ccc3c(c1)OCO3)O2 587410521 XCQHTCSAJHXBHB-RUZDIDTESA-N 445.427 3.778 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587727569 OFSCGYWUZOAHRM-LAJNKCICSA-N 449.295 3.654 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)N1 587768855 MULSFPPCWNHTMD-NVAPDCRFSA-N 439.369 3.899 0 1 IHAF O=C(O)Cc1c(CC(=O)O)c(O)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1O 587945750 PGSXNBLNLYCXFD-UHFFFAOYSA-N 441.411 3.563 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C)cc3s2)CC1 653803710 RMTMLLOSMLACSJ-GOSISDBHSA-N 439.614 3.974 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC(n2cncn2)C1 1772590639 OYHLHRIWKNFGIG-UHFFFAOYSA-N 440.385 3.730 0 1 IHAF COc1ccc(C2=NO[C@@H](CN3CCN(c4nsc5ccccc45)CC3)C2)cc1OC 1772628749 RHEMAQLBNJACMV-QGZVFWFLSA-N 438.553 3.629 0 1 IHAF COc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1 1857552718 MWDZJLUUZRRIMM-UHFFFAOYSA-N 444.940 3.757 0 1 IHAF O=C1[C@@H]2NN=C(c3ccc(Cl)cc3)[C@@H]2[C@@H](c2cccc(F)c2)N1CCc1cccnc1 1857610396 ZHRVMPSFSRZSAZ-MDNUFGMLSA-N 434.902 3.992 0 1 IHAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](OC(=O)[C@H](C)CC)[C@H]21 2356486225 KCCMJEKBHKZTPK-TURWMUHSSA-N 436.589 3.948 0 1 IHAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@H](O)[C@H]1C3 2356605570 LCNRKZPRBJXKGZ-BOTUFNQWSA-N 434.573 3.695 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@H](C)O[C@@]1(C[C@@H]1CCC(=O)O1)O2 2356720403 ZALCZOUYJXZXGH-XTSBQTOUSA-N 440.448 3.683 0 1 IHAF O=C(Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21)c1ccc(Cl)c(Cl)c1 8671510 DYCCNNOYPAPNEO-AWEZNQCLSA-N 433.291 3.532 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 4153879 WRMITBKVIRANBZ-CDMWWTFKSA-N 440.540 3.709 0 1 IHAF Cn1cc2c(nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1 13472328 MHDGNCOMJIVSOQ-UHFFFAOYSA-N 442.361 3.934 0 1 IHAF NC(=O)CSc1nc2scc(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1 28341922 KJRDGCKOZJIYBQ-UHFFFAOYSA-N 429.473 3.970 0 1 IHAF CC[C@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28956759 LYBMCJPGVRWSJK-ABAIWWIYSA-N 448.411 3.652 0 1 IHAF NC1=N[C@H](c2ccc(C(F)(F)F)cc2)NC(NCCCOc2ccc(Cl)cc2)=N1 71294369 XNGZZFNSUOAQFD-INIZCTEOSA-N 425.842 3.690 0 1 IHAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCCCc3ccccc3)c2cc1OC 82131330 XPJZQFNKEQUWFB-LJQANCHMSA-N 436.556 3.900 0 1 IHAF CCNc1nc(N2CCN(c3ccc(C(C)=O)cc3)CC2)nc2cc(OC)c(OC)cc12 82132186 VVSILTKHAGGRMP-UHFFFAOYSA-N 435.528 3.608 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(F)cc2)n1 82141708 HHOMCMRBSJABBO-UHFFFAOYSA-N 449.530 3.882 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 88260746 ZOANVEHALZVPOJ-PKTZIBPZSA-N 449.016 3.648 0 1 IHAF COc1ccc(NC(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@H]3CO)cc1 95878607 RQZQZBODUVFKHC-VDGAXYAQSA-N 446.345 3.864 0 1 IHAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894125 QACVPTYWWPPYCW-ZLNRFVROSA-N 431.467 3.847 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ncc4nc(-c5ccccc5)oc4n3)C2)cc1 142231728 JMOTXBFEQSCYHM-HNNXBMFYSA-N 429.480 3.750 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 145964336 YBQGQCINTGKIEN-PXAZEXFGSA-N 448.491 3.970 0 1 IHAF CN1C(=O)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)c2cc(Cl)ccc2S1(=O)=O 169715214 ZRBQGFCTVMVBEM-CQSZACIVSA-N 433.700 3.530 0 1 IHAF CC1=NC(=O)N[C@@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)[C@@H]1C(=O)O 169720060 RTUQYAJUQMFYDS-IRLDBZIGSA-N 433.464 3.927 0 1 IHAF COc1nc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224112432 LSHRWZJHCRHPGU-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF C[C@H](COc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O)c1ccccc1 377815840 ZWAHHAMQCNWRCR-GFCCVEGCSA-N 447.256 3.517 0 1 IHAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc(CSc3cccc[n+]3[O-])[nH]c2c1 586968269 AYSOIHPPMNWFRH-UHFFFAOYSA-N 446.941 3.943 0 1 IHAF Brc1ccnc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc12 586969239 IUWKAJGCRBVAJU-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF O=C(NCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)OCc1ccccc1 587659721 BSFUJRDRWAXZFL-UHFFFAOYSA-N 431.423 3.769 0 1 IHAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N(C)C)nc12 587796795 QHUXUSKATSSRBM-KZULUSFZSA-N 445.336 3.594 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587801932 IMFSHFZSYPPHML-FVINQWEUSA-N 447.308 3.948 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587848894 JFSVTGJMZTZCBM-HXPMCKFVSA-N 442.350 3.632 0 1 IHAF O=C(/C=C/Cc1ccccc1)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1 653803660 FQFFBTJVMYBFQM-SCVJVIIRSA-N 434.536 3.576 0 1 IHAF CC1(C)O[C@H]2[C@@H](O1)[C@@H]([C@@H]1NCCc3c(Cl)cc(Cl)cc31)O[C@@H]1OC(C)(C)O[C@H]21 963105492 JYRHFGLXAGDECR-GVLSGGHMSA-N 430.328 3.577 0 1 IHAF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1 963237685 YSJWWUWSDPYCOP-VRKZSPICSA-N 429.582 3.949 0 1 IHAF COc1cc(N(Cc2ccc(C)c(F)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772623451 YWMVCZZCXSWHGE-IAGOWNOFSA-N 430.451 3.997 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@@](C)(O)[C@]21C 2356641487 RGOXTOCQSIKRJN-SASLFPPVSA-N 434.573 3.702 0 1 IHAF C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5ccc(-c6ccc7c(c6)OCO7)cc5c4CCN3C(=O)[C@@H]12 61924237 UXJHIEPHKAZKLJ-USBCGXKYSA-N 431.492 3.643 0 3 IHAF COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1 3780381 ZZVYLCABWVCVEG-LJQANCHMSA-N 439.512 3.506 0 1 IHAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@@H]3CN(C(=O)c4ccccc4)c4ccccc43)C[C@H]12 5923564 DZZHRXBAOAEVDI-RJJVWVDVSA-N 432.520 3.621 0 1 IHAF CCNc1cccnc1N1CCN(C(=O)[C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 13651279 XFRCTEOFUJKTHL-RUZDIDTESA-N 438.572 3.577 0 1 IHAF O[C@H]1[C@@H](O)[C@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)OC12CC2 13674235 WQDAZQXJSPZNIA-ZRCGQRJVSA-N 432.455 3.764 0 1 IHAF Cc1cc(C)cc(Cc2c(Br)c(N)nc(=O)n2COCc2ccccc2)c1 84669724 KJXLWBZUCFPIEX-UHFFFAOYSA-N 428.330 3.970 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO 95878120 XYEQKLCFBNFNNF-LJGDZFJRSA-N 431.511 3.831 0 1 IHAF CCOc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1 96271899 COWMNPYZUXTPOK-UHFFFAOYSA-N 432.226 3.905 0 1 IHAF COc1ccc(-n2c(CCN3C(=O)c4ccc(C)cc4C3=O)nc3ccccc3c2=O)cc1 113769928 FCUOAVYXMNOEBT-UHFFFAOYSA-N 439.471 3.541 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1[C@]21N=C(N)N(C(C)C)O1 150048659 TUQZNPZIJIOMOC-FFYTWODTSA-N 427.467 3.882 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)C1CCN([C@@H](CO)c2cccc3ccccc23)CC1 169311853 WWYMEXWGACKBGT-QHCPKHFHSA-N 432.520 3.630 0 1 IHAF COc1cc(Nc2nc3n(n2)C[C@H](C)C(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1 299825131 CQLFTQBJXSWTTF-INIZCTEOSA-N 443.511 3.707 0 1 IHAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586915601 GCPDBFRRUPTMLS-OSPHWJPCSA-N 429.480 3.839 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2ncc(Br)cc2[nH]1 586999771 HTNWTRBZOSRHRQ-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3cccnc3n1S(=O)(=O)c1ccccc1)O2 587410380 RZBFIVNLBGOQFZ-NRFANRHFSA-N 433.489 3.870 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1cnc4[nH]cc(I)c4c1)[C@@H](C2)C3=O 587428461 OSZAEFUOSDATLF-DJJJIMSYSA-N 446.244 3.839 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587703842 HHJGOIFJFDHTFM-XXFAHNHDSA-N 434.231 3.621 0 1 IHAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c23)cc1 962972411 UTDLDSWTTZASCM-QGZVFWFLSA-N 434.870 3.657 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@H](O)C[C@]2(C1)c1ccsc1CCN2Cc1cccnc1 963018558 WTYLTBPCFCAOSC-MBSDFSHPSA-N 429.586 3.789 0 1 IHAF O=C(O)COc1ccccc1[C@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180634 QHMXNXVRQMAGOT-SJKOYZFVSA-N 429.778 3.511 0 1 IHAF CN(C)C(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772576410 SZAMMTZJZAOBMY-UHFFFAOYSA-N 432.402 3.601 0 1 IHAF CN1Cc2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21 1772608616 MPDNJXVRMNMVQV-UHFFFAOYSA-N 430.480 3.507 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356289690 XWAHUPBCOYOOPS-UMFSSWHCSA-N 435.568 3.769 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)c4cnccn4)C=C3C)[nH]c2n1 2356292363 QAFQMIZJJVPSBQ-OKZBNKHCSA-N 434.544 3.584 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCCC[C@@H]3C)c3ccccc3C(=O)N1CC2 4134255 QHKINWQTRZLFQX-VVMYJBMMSA-N 434.536 3.942 0 1 IHAF COc1ccc(CCNc2ncnc3sc(C(=O)N4CCCC4)c(C)c23)cc1OC 12030921 WZTIBGRWGIIMLO-UHFFFAOYSA-N 426.542 3.908 0 1 IHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(CCc3ccccc3)=NO2)cc1 13489879 HPZCGLBBALBXSW-JOCHJYFZSA-N 449.532 3.717 0 1 IHAF CCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1cc(OC)c(OC)cc1C 14975063 USWMKGDQSNWJEC-UHFFFAOYSA-N 428.533 3.669 0 1 IHAF CN(C)c1nccc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1 28951781 ROESLTYJYYWMJD-UHFFFAOYSA-N 427.411 3.729 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccco4)nc4ccccc34)CC2)cc1 35580566 MEHPVMZEINOZPQ-UHFFFAOYSA-N 434.521 3.709 0 1 IHAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(NC[C@H](C)O)c2cc1OC 82129043 HFDSACGDRLWBIK-KRWDZBQOSA-N 436.556 3.899 0 1 IHAF CN(C)C(=O)[C@@H](Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12 84672549 LGAFQVJAALNXTN-KRWDZBQOSA-N 434.552 3.837 0 1 IHAF O=C(c1cccc(F)c1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95796645 JSXPQFTUYQRARG-PKTZIBPZSA-N 436.527 3.588 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1 100636770 WFFGBBIMNYRAQO-OYRHEFFESA-N 441.616 3.721 0 1 IHAF CCc1nn(Cc2cccc(=O)n2CC)c2cccc(NC(=O)c3cnc4ccccn34)c12 117883861 NDWDFOHNAPAFJC-UHFFFAOYSA-N 440.507 3.729 0 1 IHAF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc(-c3ccc(N4CCOCC4)cc3)cc2o1 118276383 PFMCNPVNIZGPAY-QHCPKHFHSA-N 431.536 3.760 0 1 IHAF COCCNC(=O)c1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1 167786889 WUHPINICQCGEPQ-UHFFFAOYSA-N 445.508 3.749 0 1 IHAF CC(C)=CCC[C@](C)(O)[C@H]1Cc2c(cc3c(c2O)C(=O)[C@H](O)[C@@H](c2ccc(O)cc2)O3)O1 198860879 JKWBRGNYYZJHPF-MNVNNWCQSA-N 440.492 3.576 0 1 IHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NC3CCOCC3)n2n1 199067955 WJHNQPZRFNFKBI-MRXNPFEDSA-N 447.518 3.787 0 1 IHAF C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Nc1cn(C(N)=O)c2ccccc12)C1CCCCC1 210861164 HWWKDMAPILMXPV-XQJRBRMLSA-N 437.544 3.648 0 1 IHAF CCOc1nccc(Br)c1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccccn1)C2 473171417 VOJZFYPEPNWTDP-YCPHGPKFSA-N 432.318 3.710 0 1 IHAF C[C@@H](c1nc2cccc(S(N)(=O)=O)c2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129254 VGHYUMHSOQQHCZ-YFKPBYRVSA-N 425.795 3.545 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3cc(F)cnc3OC)nc2c1 587176361 QCXZXSOKCVXLOS-UHFFFAOYSA-N 428.445 3.582 0 1 IHAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417744 PSOPLHSPYLSQKE-ASSNKEHSSA-N 446.297 3.942 0 1 IHAF Cc1cc(C(F)(F)F)n(-c2nc(C(=O)n3ncc4ccc(Cl)cc4c3=O)cs2)n1 587651795 OLVHGRXNTBWRMM-UHFFFAOYSA-N 439.806 3.708 0 1 IHAF O=C(c1ccn(COc2ccc(F)c(Cl)c2)n1)n1ncc2ccc(Cl)cc2c1=O 587652210 YKHHHBDZPATZMK-UHFFFAOYSA-N 433.226 3.764 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc2nc(NN)sc2c1 587869621 NZAORUHPGMYHCO-UHFFFAOYSA-N 434.403 3.556 0 1 IHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 962706880 JTGVIHAIWDLPBS-XMSQKQJNSA-N 448.416 3.834 0 1 IHAF COCCOc1ccc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963028968 QXUSGZXUBHEBDO-LHSJRXKWSA-N 431.330 3.617 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2cc(CO)[nH]n2)c1 1772578024 LIJIVWFJTDIIBF-UHFFFAOYSA-N 447.417 3.715 0 1 IHAF CCCc1nnn(C2CCN(C(=N)N)CC2)c1-c1ccnc(Oc2cc(C)cc(C)c2)n1 1857557194 QYMAUPLQAWTIAU-UHFFFAOYSA-N 434.548 3.627 0 1 IHAF COc1ccc([C@@H]2C[C@H]3Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@]3(O)c2ccccc2)cc1 2356622678 LQYJRWROYVBAKF-MGRDPADOSA-N 434.488 3.736 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)NCc1ccco1)[C@H](c1cccs1)N(C)C2=O 2459428 LJWCFGKEXKGDIH-UXHICEINSA-N 426.494 3.585 0 3 IHAF CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1 13596760 YNZCCURMXWWPLY-UHFFFAOYSA-N 432.568 3.778 0 3 IHAF O=C(c1ccc(C[S@](=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1 15943587 SMCQOVFWAACNAW-PMERELPUSA-N 443.956 3.739 0 3 IHAF CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)[nH]n2)cc1 61905192 YLEVUQMBFJHORF-GOSISDBHSA-N 438.459 3.984 0 3 IHAF Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCCC[C@H]3C)c2n1 8017451 KQAXOVRIAHANRP-LJQANCHMSA-N 434.588 3.903 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC[C@@H]3O)c2)CC1 29567209 DTUCCDRFZFVGSC-VWLOTQADSA-N 437.584 3.741 0 1 IHAF CC(C)(C)c1cc(C(=O)N2CCNC(=O)C2)c(NC(=O)Nc2ccc(Cl)cc2)s1 35970411 DSRMLQNKFVIYEV-UHFFFAOYSA-N 434.949 3.915 0 1 IHAF CCOC(=O)/C=C/CCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 49067124 RSDGGFCUZASAMY-NMQRCDEWSA-N 425.481 3.577 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1 64503943 LMIGPJJYYRXPJA-UHFFFAOYSA-N 440.551 3.689 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@H]4[C@H](CC[C@]3(C)[C@H]1[C@@H]2CO)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]4O 73157472 BXFGYIJBUZFJIM-SZFPGTBGSA-N 446.628 3.657 0 1 IHAF CNc1nc2cnc(Nc3ccc(OC)nc3)cc2n1-c1cc(OC)c(OC)c(OC)c1 82082957 KVITUNFTTGUCIS-UHFFFAOYSA-N 436.472 3.635 0 1 IHAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143679 JJTLQBINWYRMKP-UHFFFAOYSA-N 426.517 3.664 0 1 IHAF Cc1cnc(Nc2ccc(F)cc2F)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87613045 KVTYNSWFRGRFNH-OAQYLSRUSA-N 449.461 3.842 0 1 IHAF Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@@H]2CCc3ccccc3C2)CC1 101423785 PWXNVDVJYGFOJJ-QHAWAJNXSA-N 441.641 3.748 0 1 IHAF COC(=O)C1(N2CCC(N3C(=O)CC(=O)Nc4ccc(F)cc43)CC2)CCCCCCC1 168264381 VUXOSNCVQLRPSP-UHFFFAOYSA-N 445.535 3.621 0 1 IHAF CC(C)CN1CCC([S@](=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1 215992631 CIUHVWRNTOWXDH-WJOKGBTCSA-N 439.581 3.986 0 1 IHAF in-vitro CC1(C)O[C@@]2(C=C3[C@@H](CC[C@]45C[C@@]34C(=O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238780785 VMPSZFFQUKYFLS-JQRIWPIJSA-N 438.476 3.756 0 1 IHAF CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261192383 ZPVXYYUZSYUVBO-KESTWPANSA-N 433.618 3.957 0 1 IHAF CCS(=O)(=O)c1ccc2nc(CCc3c(C)c4ccc(OC)c(C)c4oc3=O)[nH]c2c1 586918455 LDKYKHLQTZGDRF-UHFFFAOYSA-N 440.521 3.874 0 1 IHAF CCOC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1 587101077 CAFYEQIMPYDAGO-VFNWGFHPSA-N 449.528 3.836 0 1 IHAF CCCCOc1cc2nc([C@@H](CC(N)=O)NC(=O)CC(C)C)[nH]c2cc1Br 587202522 DVDAZGMYSYTDPY-OAHLLOKOSA-N 439.354 3.583 0 1 IHAF Cc1cc(Br)cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587203780 UFJKZYGAMDKXOH-HNNXBMFYSA-N 432.274 3.556 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587772759 WDOIJNCHPPWUQE-ODXCJYRJSA-N 432.293 3.647 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H]2CC[C@@H]2c2ccc(OC)cc21 962992608 HXIVUMKJMMBWTP-UVWWXKGLSA-N 445.519 3.680 0 1 IHAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CN)c3)cc2NC(=N)C1 1772634134 ONKSYRCJTVQULQ-UHFFFAOYSA-N 434.544 3.617 0 1 IHAF COc1ccc(-c2nnc(C[C@@H]3C[C@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C3C)o2)cc1 2356317193 WDNMZOVMCRHVAE-CMKODMSKSA-N 433.574 3.692 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@H]3CC[C@@](C)(C[C@H]32)[C@@H]1C=COC(=O)C=C(C)C 2356562363 VKHACZXOCHJKOR-KLFMPEQBSA-N 432.557 3.766 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356774681 BTSHHJQHTVNSLW-UHOOHKBESA-N 446.628 3.944 0 1 IHAF Cc1cc(C)nc(N2CCC(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)CC2)n1 4091936 XXXCMOWFMBLSBW-UHFFFAOYSA-N 427.980 3.620 0 3 IHAF COc1ccc([C@H]2[C@H](C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 1813356 MSXFHQCGSVCQFL-PKTZIBPZSA-N 444.487 3.559 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4050056 AQQHGUHDECLSRV-AZUAARDMSA-N 447.329 3.702 0 1 IHAF Cc1cc(NC(=O)c2cc(-c3ccccc3F)no2)nn1CC(=O)N1CCCC[C@H]1C 9432324 GBCPJFYSFGTIQP-CQSZACIVSA-N 425.464 3.639 0 1 IHAF Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C 12358352 WBSJUJMKLGJNOB-UHFFFAOYSA-N 437.540 3.664 0 1 IHAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 25968112 TUWZVCKUYHWNBJ-NOZRDPDXSA-N 433.596 3.833 0 1 IHAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1coc2cc3occc3cc2c1=O 71342011 NDZPSQQHVYIEHV-OAQYLSRUSA-N 430.416 3.868 0 1 IHAF CC1(C)C[C@@]2(CCCN(C3CCN(C(=O)c4c(N)sc5ccccc45)CC3)C2)C(=O)O1 73139708 UMEWLRYFBAISSB-XMMPIXPASA-N 441.597 3.896 0 1 IHAF CC(=O)N1CCN(c2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccccc3)n2)CC1 82134013 SARBSWOVPMHYGC-UHFFFAOYSA-N 437.588 3.566 0 1 IHAF CC(=O)NCCn1c(C2CC2)nc2c(NCCc3c(Cl)cccc3Cl)ncnc21 82189935 FUYJVQXNYZFLLF-UHFFFAOYSA-N 433.343 3.801 0 1 IHAF CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccncc12 84620143 ZWQZNMAMLPBAAS-UHFFFAOYSA-N 435.459 3.879 0 1 IHAF O=C1N(c2ccccc2)c2ncnc(N3CCOCC3)c2[C@@H]2[C@H](N3CCCC3)CCCCN12 103202500 JGCHAOOOILZSLC-IRLDBZIGSA-N 448.571 3.576 0 1 IHAF CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F 137769605 GKLOLJGCCXEOJW-UHFFFAOYSA-N 430.793 3.681 0 1 IHAF in-vitro CC(C)(O)C[C@]1(c2ccccc2)CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 147438961 LCOXQRDZMIPSDL-IDVFRLISSA-N 440.584 3.608 0 1 IHAF OCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706687 UPAMTEZWUWUYNR-UHFFFAOYSA-N 444.543 3.837 0 1 IHAF COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c(OC)c1 205426121 PZIWPZZPMPIYGD-UHFFFAOYSA-N 430.511 3.515 0 1 IHAF COc1ccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@H]3CCCO3)nc2=O)cc1 209723044 MMNJBIZBKGFQMS-OAQYLSRUSA-N 434.492 3.612 0 1 IHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCC3CCOCC3)[nH]c12 222326934 BIHVSKBXOHZILU-UHFFFAOYSA-N 445.527 3.567 0 1 IHAF CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@H]2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21 238784244 IRRZYVXSAWTHTE-DNTGKOLGSA-N 438.605 3.884 0 1 IHAF CCCc1cc(=O)oc2c1c(OCCN1CCOCC1)cc1oc(-c3noc(C)n3)cc12 299857185 MFYDPJPARHULRZ-UHFFFAOYSA-N 439.468 3.561 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4COc4ccc(CC(=O)O)cc41)[C@@H](C2)C3=O 587454535 UGJAXRNQOGBZQG-RXFWQSSRSA-N 428.440 3.906 0 1 IHAF CS[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@@H]1O 1772583902 TXJXSZAKCSJIGX-ROUUACIJSA-N 449.454 3.989 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)c4cc(F)nc(F)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772641408 XVGWIGDRSYKRDS-UHFFFAOYSA-N 449.396 3.861 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccc(C)c(F)c1 1857538988 MUAVWIODZOEOSO-UHFFFAOYSA-N 447.470 3.501 0 1 IHAF COc1ccc(N(Cc2ccc(F)nc2)C(=O)NCCCn2cncc2C)cc1OC 1857547265 DBEFNHGYZQNFAW-UHFFFAOYSA-N 427.480 3.549 0 1 IHAF CC(=O)c1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857582444 PBNFQBJBBMTSIA-VWLOTQADSA-N 426.516 3.985 0 1 IHAF O=C(Cc1ccccc1)N[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1911580734 MNBYFIXHAVDLQE-IYARVYRRSA-N 444.926 3.983 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@@H](C)[C@H]2[C@@]13C 2356680259 AXRHKMGTIFLTJG-JNLXCGQNSA-N 434.573 3.700 0 1 IHAF Cc1ccc(Cn2c(SCC(=O)NCc3ccco3)nc3ccsc3c2=O)cc1 2908589 CGDHOTCLZVCMFU-UHFFFAOYSA-N 425.535 3.816 0 3 IHAF c1ccc2c(Nc3ccc(C4=NCCN4)cc3)nnc(Nc3ccc(C4=NCCN4)cc3)c2c1 1690154 IIJRJBKCPYRRSG-UHFFFAOYSA-N 448.534 3.817 0 1 IHAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C[C@@H]2CCNC2)c1O 115474752 YQTOITXLXNUIOQ-GFCCVEGCSA-N 441.912 3.520 0 1 IHAF CCCC[C@@](C)(O)[C@H]1[C@H]2CCN3CC[C@]45c6c7ccc(O)c6O[C@H]4[C@@]1(OC)C=C[C@]25[C@H]3C7 26168713 YRNWQXDPCCQSGA-JDZNXAQSSA-N 437.580 3.554 0 1 IHAF CCCN(C)C(=O)CN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O 34805022 DGSUAHCROANBGI-UHFFFAOYSA-N 435.355 3.647 0 1 IHAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(Nc4ccccn4)ncc3C)c[nH]2)c1 89469386 SIGWPOWLSCIVMM-HXUWFJFHSA-N 428.496 3.691 0 1 IHAF C/C1=C/C[C@@H]2C(C(C)C)=C(O)C(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)[C@H]3[C@@H]2[C@@H]1O[C@@]3(C)O 197391299 ZYNQCKBOMKMPRM-BDPDRGBDSA-N 432.513 3.687 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C\I)[C@H](c1ccc(F)cc1)C2 261091671 DPMXOIFDTSTMKM-UVKRIBCRSA-N 429.273 3.884 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299876280 FJLGYPLAODXTSV-NBHGPNQESA-N 433.911 3.524 0 1 IHAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 653861755 NDLBILXJNDHNPM-MWLUOKEWSA-N 436.508 3.511 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2cc(C)cc(N)c2O1 587374443 XVAODQAVUFLYIB-HXUWFJFHSA-N 429.270 3.855 0 1 IHAF Cc1nc2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2cc1Br 587023841 KAKANRPVSIPFLV-UHFFFAOYSA-N 444.318 3.514 0 1 IHAF O=C(c1nn(-c2ccccc2C(F)(F)F)cc1O)n1ncc2ccc(Cl)cc2c1=O 587651078 BIAQUIXISGFXJW-UHFFFAOYSA-N 434.761 3.649 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cccc4[nH]nc(I)c14)[C@@H](C2)C3=O 587426250 ABOLQPBNIATXTF-APPDUMDISA-N 432.217 3.665 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587763164 XGEZPKHUSGATDO-GTJPDFRWSA-N 429.289 3.815 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3COc4ccccc4O3)[nH]c2c1 586918489 NNASSQOZAWYTTG-NRFANRHFSA-N 437.477 3.885 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(CCc3cc(CN)ccc31)N(C(=O)c1ccccc1N)CC2 963138320 GJFIYZOHEKDTQX-MHZLTWQESA-N 443.547 3.633 0 1 IHAF COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccccc4)CC3)c1-2 1772637497 VNHMVXGWVQNAGP-UHFFFAOYSA-N 446.551 3.644 0 1 IHAF C[C@H](NC(=O)CO)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772646394 IGBRINDNTQJBFY-WQFQCULDSA-N 448.485 3.917 0 1 IHAF O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2C[C@@H]3C[C@H](C2)O3)cc1 1772655140 IKRSLQINMKBFSM-GVLJFUEFSA-N 441.535 3.905 0 1 IHAF COc1ccccc1CN1CCC2(CC[C@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 11995276 BLKHIPFURCOAIJ-OAQYLSRUSA-N 437.584 3.705 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C 12078088 HWRWKMDIWYPGQV-GOSISDBHSA-N 430.512 3.598 0 1 IHAF COc1cc(CNc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC 36338693 CUYARGQDZDCBCV-PKNBQFBNSA-N 434.496 3.954 0 1 IHAF COc1cccc(-c2nc(C)c(C(=O)N(CC(=O)O)Cc3nc4ccccc4s3)o2)c1 40935128 NOUULLCQZBPKMI-UHFFFAOYSA-N 437.477 3.995 0 1 IHAF COc1ccc(-c2ccc3cnc(Nc4ccc(N5CCN(C)CC5)c(Cl)c4)nn23)cn1 73196276 IKEZDZFCQUVLLG-UHFFFAOYSA-N 449.946 3.949 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2)n1 82070594 IXLHVUNSHQAFRB-GOSISDBHSA-N 430.618 3.947 0 1 IHAF O=C(Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H]1CCCC[C@H]1N2)C1CC1 82206045 HDZODLMZJJFQJV-HZPDHXFCSA-N 449.338 3.623 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)C[C@@H]3N4)cc2)cc1 100101757 YEQKXPCZYXURIU-ZUQZZMKOSA-N 439.559 3.564 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccccc3C)cc2)c1 100106459 MBOFZOKZGNBPGS-LNWKWYTESA-N 434.561 3.799 0 1 IHAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(-c3cncc(Cl)c3)cc2[C@@]12N=C(N)N(C)O2 141810021 DAUAAOIXKZLQAE-PKTZIBPZSA-N 435.915 3.774 0 1 IHAF CC(C)(CC(=O)N1CC[C@@](O)(c2ccc(C#N)cc2)C(C)(C)C1)NC(=O)c1ccccc1 145758640 CHHQHQMWMGHNAU-AREMUKBSSA-N 433.552 3.603 0 1 IHAF COCCOc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696313 UBRKIHUMTQKGPQ-LEWJYISDSA-N 441.549 3.932 0 1 IHAF CC(C)(C)OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707226 FFKKPVNFQCOQGV-IBGZPJMESA-N 432.524 3.929 0 1 IHAF CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)c(N)c2)C2CC2)CC1 207702219 YUGIYCTYRLJVRU-UHFFFAOYSA-N 426.517 3.928 0 1 IHAF O=C(Nc1ccc(-c2cc(N3C[C@@H]4CC[C@H](C3)O4)c3nccn3n2)cc1)Nc1cccnc1 208247778 PKCKCYAOLWSNMX-BGYRXZFFSA-N 441.495 3.803 0 1 IHAF NC[C@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2cnoc2)CC1 218681830 LTYBCYMWIJYVDA-QGZVFWFLSA-N 432.450 3.692 0 1 IHAF NC[C@@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2cnoc2)CC1 218681894 LTYBCYMWIJYVDA-KRWDZBQOSA-N 432.450 3.692 0 1 IHAF Cn1cc(-c2cc(C(N)=O)nc3c(F)c(CN4CCC[C@@H](C(F)(F)F)C4)ccc23)cn1 221614004 MBFDCVWGWFODLU-CQSZACIVSA-N 435.425 3.648 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587156358 MSHKNFHHTLDATM-UHFFFAOYSA-N 445.497 3.573 0 1 IHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccnc(O)c2[nH]1 587786991 IZLPMEMPCBBKHL-UHFFFAOYSA-N 437.408 3.638 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587848380 IFNQMOLBQCETQM-BUXKBTBVSA-N 426.351 3.931 0 1 IHAF C[C@H](C(=O)NC[C@H]1CCCO1)[C@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 618006805 GSKVHDNNNZKYSS-LUQKVYGDSA-N 428.529 3.765 0 1 IHAF CCN(c1cc(C(=O)NCc2c(OC)cc(C)nc2O)c2ccoc2c1)C1CCOCC1 1857629366 QKTOFXPWVLQIMX-UHFFFAOYSA-N 439.512 3.786 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356425275 JYLQYOXTEAKERB-LYEQPAQUSA-N 448.644 3.880 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356516877 MZJMRYUDVXMCHH-MRAIXOGYSA-N 446.628 3.800 0 1 IHAF Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc12 4762541 KLMMAKNMYZDQAM-HZPDHXFCSA-N 441.553 3.733 0 3 IHAF CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@@]21CC(c2cccnc2)=NO1 13660504 LMSGXFAJZHWQDZ-QHCPKHFHSA-N 439.899 3.645 0 3 IHAF COc1ccc(C2=NO[C@H](Cn3nc(C(=O)NCC4CC4)cc3-c3ccccc3)C2)cc1 36384171 APOZXXOHDOVDDH-NRFANRHFSA-N 430.508 3.892 0 3 IHAF c1ccc(COc2cccc(-c3cc4nc(NCCN5CCOCC5)ccn4n3)c2)cc1 61926833 QPXJMGQJYXEUQS-UHFFFAOYSA-N 429.524 3.719 0 3 IHAF O=C(OCc1ccccc1)N1C[C@H](O)[C@H](O)C[C@@H]1c1c(Cl)cccc1Br 169304202 FSBCOJKNQCOCEO-ZACQAIPSSA-N 440.721 3.908 0 3 IHAF COc1cccc2c1C[C@]1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 1537713 XVCOCVUIJOUBOY-AREMUKBSSA-N 440.584 3.954 0 1 IHAF COCCCN(C(=O)NCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491926 WNYKBCYFBJIEEQ-FQEVSTJZSA-N 425.529 3.636 0 1 IHAF CCCN(CC1CC1)c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048892 VZXNCPLDRYFMGI-UHFFFAOYSA-N 449.555 3.804 0 1 IHAF CC1(C)CC(=O)c2c(C(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 101818018 WIHRORFSMFPOHO-XBXGTLAGSA-N 446.498 3.779 0 1 IHAF Cc1c(Cc2ccc(=O)n(CCCC(F)(F)F)n2)c2cc(F)ccc2n1CC(=O)O 117016186 LUUDTRDPNJQXQO-UHFFFAOYSA-N 425.382 3.663 0 1 IHAF CN1CCN(Cc2c3c(nc4cccc(Cl)c24)-c2cc4ccccc4c(=O)n2C3)CC1 58568308 MLBMFOJCDVDUOT-UHFFFAOYSA-N 430.939 3.979 0 1 IHAF CC1=CC[C@@H]2C(C(C)C)=C(O)C(=O)O[C@]2(C)CCC(C)=C2OC(=O)[C@@H]3[C@@H]2[C@H]1O[C@@]3(C)O 2356616622 ZYNQCKBOMKMPRM-DDCXXLLISA-N 432.513 3.687 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1 64526519 VTBMIJKQBFVILM-CQSZACIVSA-N 426.956 3.576 0 1 IHAF O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1CN1CCCC1 72179771 PDVAOZULAWZHTF-QHCPKHFHSA-N 446.526 3.739 0 1 IHAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H]1O[C@]3(CCCCO3)[C@](C)(O)[C@@H]12 49781471 LHTNVUZLSBZCSQ-FMRFPNGXSA-N 434.617 3.634 0 1 IHAF N[C@H](CNc1nc(-c2ccncc2)nc2c(-n3cccn3)csc12)Cc1ccccc1 223683193 RAUJJLVGYAYMFU-SFHVURJKSA-N 427.537 3.921 0 1 IHAF COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)C[C@H](O)c1cc(OC)c(OC)c(OC)c1-2 84615816 XBIHDRYIUHKZRP-GJZGRUSLSA-N 441.402 3.545 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2ccnc2)cc1 220262380 FYGLTHOOOXRKGN-UHFFFAOYSA-N 439.522 3.660 0 1 IHAF CCS(=O)(=O)c1ccc(O[C@H]2CC[C@@H](OC)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146356535 MCXAMGDOPCVCLB-WKILWMFISA-N 444.553 3.664 0 1 IHAF COc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N2CCN(C(=O)c3ccco3)CC2)cc1 199247395 NWZJBZJRRUVSBU-JOCHJYFZSA-N 437.471 3.565 0 3 IHAF O=C(O)c1ccc(Cl)cc1NS(=O)(=O)c1cc(F)c(Br)cc1F 96905428 FWPPZTZULZHKEP-UHFFFAOYSA-N 426.622 3.880 0 1 IHAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)N2CCCCC2)C1 95571716 OBQGMLYICJHUFM-KBEBWBJJSA-N 432.568 3.578 0 1 IHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)c1 26771794 APWUDJAWEKHNEF-RCZVLFRGSA-N 429.520 3.804 0 1 IHAF biogenic COCCOc1ccc2ncnc(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)c2c1 653850969 FYBAUDQLSMYJTD-UHFFFAOYSA-N 449.511 3.924 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587844462 AQECQBPBCGIRRZ-MGNBDDOMSA-N 426.307 3.825 0 1 IHAF CN1CCN(c2ccc3nc(-c4cc(I)ccc4F)[nH]c3c2)CC1 587183296 XAAKPGFHUVDOCZ-UHFFFAOYSA-N 436.272 3.725 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587772388 VHWFOMMYYAOTSM-PYDSDUHUSA-N 431.305 3.548 0 1 IHAF Brc1c[nH]c2nccc(-c3nc4cc(I)cnc4[nH]3)c12 587001900 ADQJENTWGQWIFA-UHFFFAOYSA-N 440.042 3.868 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Br)cnc2[nH]1 586954264 YDBNKQJNEMFFHV-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916483 MPMXMDNTFLFMPZ-MBSDFSHPSA-N 441.553 3.810 0 1 IHAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(C)cc1 587206381 LTXBSKYELCKQAW-INIZCTEOSA-N 425.432 3.585 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(c2cn(C)nc2C)NCCc2c(Cl)cc(Cl)cc21 963113108 UZTZAXHFBVGIOV-OAQYLSRUSA-N 432.355 3.740 0 1 IHAF CC(C)c1cccc2c1NC(=O)[C@@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963148843 OSQGIMRCKGDBBM-QRQCRPRQSA-N 443.525 3.709 0 1 IHAF COc1ccc(CN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cn1 1772594010 AYRPWCONZCWBAS-GOSISDBHSA-N 432.549 3.557 0 1 IHAF COc1ccc(NCCNC(=O)[C@H](Cc2ccc(C)cc2)NC(=O)c2cccc(C)c2)cc1 14971339 YSVZFAOMEBOOSO-VWLOTQADSA-N 445.563 3.881 0 1 IHAF O=C(OCC[18F])[C@@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@@H]2CC[C@H]1N2 169363320 RXBAZUHMGOEBGO-CLRAPRMCSA-N 428.276 3.829 0 1 IHAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N[C@H](CCO)c3ccccc3)cc1)C2 166372070 WZMDLWQRYXJZQK-XMMPIXPASA-N 440.503 3.959 0 1 IHAF C=C(Br)C(=O)N1CCN(C(=O)CCSc2ccc3ccccc3c2)CC1 1857533715 OSZCOLZJNGFMIZ-UHFFFAOYSA-N 433.371 3.901 0 1 IHAF Cc1cc2c(O)nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)nc2s1 1857588605 ZCGPXKPJPTUFCE-UHFFFAOYSA-N 425.436 3.614 0 1 IHAF O=C(CCN1CCN(c2nccc3ccc(F)cc23)CC1)Nc1cc(=O)oc2ccccc12 1857595621 QJPCBNBUJGJKKZ-UHFFFAOYSA-N 446.482 3.631 0 1 IHAF CC(C)Oc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccccc1 1857636112 JTARFABJVIRKLA-CYBMUJFWSA-N 441.347 3.985 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)CC 4212325 NYGVUNHYFIRBIE-UIAACRFSSA-N 436.549 3.613 0 1 IHAF COc1ccc(-c2noc(-c3ccccc3OC)c2C(=O)NCCCN2CCCC2=O)cc1 4320531 WZPWDIAXFGEQTI-UHFFFAOYSA-N 449.507 3.768 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccnc3)c(F)c2)C(=O)O1 13648784 LUXKDZSJXLKPGW-IJMVCFSESA-N 434.265 3.575 0 1 IHAF CCCCc1nc2ccn(C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 13736750 UJTSFCRAAJLWKT-UHFFFAOYSA-N 439.523 3.973 0 1 IHAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1 13813146 ARRQNTXIXMFWIK-LOAYTGKZSA-N 438.948 3.585 0 1 IHAF CC(=O)c1ccc([C@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 13830447 JBHNBBAICUHQSU-CIAFKFPVSA-N 431.941 3.772 0 1 IHAF Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@H](C)N[C@H](C)C4)cc32)c1F 26746504 NALBDVQYPKFURP-TXEJJXNPSA-N 445.441 3.601 0 1 IHAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 29406766 BFDVTFIXIZSLHT-HNOLQLOCSA-N 443.327 3.760 0 1 IHAF CC[C@H](C)NC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82216664 OIKQIWWUIYCSTK-INIZCTEOSA-N 442.560 3.934 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC5CCCCC5)C[C@@H]34)cc2)c1 95797892 VDSDSBJSWYZWLS-GSLIJJQTSA-N 447.579 3.675 0 1 IHAF CC(C)NC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3ccc(Cl)cc3)C[C@@H]21 95893826 IXQGSULPPDHCMH-XUVXKRRUSA-N 428.920 3.639 0 1 IHAF COc1ccc(C(=O)Nc2cc(CNc3ncnc4c(C(N)=O)cccc34)ccc2C)cc1 114347849 LEKLEQSVVRJEHN-UHFFFAOYSA-N 441.491 3.910 0 1 IHAF CCN1CCCc2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc3n2C)C1 115010873 RORPJICJZRZMGE-UHFFFAOYSA-N 448.586 3.977 0 1 IHAF CCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccc(S(C)(=O)=O)nc1 118810524 AVBKYOMZBJTXMU-IBGZPJMESA-N 446.960 3.904 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H]1C[C@@H]1CCN3S(C)(=O)=O 149594028 HQHFICNBZSKHED-ZFWWWQNUSA-N 428.485 3.872 0 1 IHAF Cc1cc(C(F)(F)F)ccc1-c1c(-c2nc(C)n3ncnc(N4CC(F)C4)c23)cnn1C 169697405 WXOYTYPDDHDHQD-UHFFFAOYSA-N 445.424 3.986 0 1 IHAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1 204954552 QZLNDKVANIBWLI-XMMPIXPASA-N 442.943 3.604 0 1 IHAF C[C@@H]1c2cccc3cccc(c23)[C@H]1C(=O)N(C)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCNC1 261095429 FGPRCEIOCKKCMF-WFSKBUEPSA-N 433.596 3.832 0 1 IHAF COC(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1OC 587001485 RNOMNDKXQMNOCV-AWEZNQCLSA-N 443.301 3.844 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1 587003004 IVTWRQFSSVSEFI-UHFFFAOYSA-N 448.346 3.899 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(N)=O)cc3[nH]2)c1 587048909 CMKWTUHUJIHKKD-CMDGGOBGSA-N 425.876 3.706 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc3c(cc2[nH]1)OCCCO3 587178693 IUYXIMJJDJNRAY-UHFFFAOYSA-N 437.237 3.587 0 1 IHAF COCCCN1C(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc21 587371249 JSFFQBGDLNASOH-OAQYLSRUSA-N 445.313 3.584 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@]3(C(=O)O)c1sc(-c2ccc(C)n2C)nc1C 963045473 GCGWIOZWBCMBSC-XMMPIXPASA-N 448.548 3.796 0 1 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 8661407 UDCYITGIXRSUOO-ZEQRLZLVSA-N 426.472 3.933 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055768 OCDYEJNSWZOFFJ-AZUAARDMSA-N 431.945 3.622 0 1 IHAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCCF)[C@@H](c1ccc(I)cc1)C2 26831960 ZGXAYJRDGRNZLT-HZMVEIRTSA-N 431.289 3.760 0 1 IHAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1 40951226 MREXOPXRMXCFEX-JTHBVZDNSA-N 433.577 3.515 0 1 IHAF CCN1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 84635297 MONZDQXDCWAFKK-UHFFFAOYSA-N 439.947 3.751 0 1 IHAF CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)c1Cl 103184378 OWFACZOZBHIADU-UHFFFAOYSA-N 447.944 3.762 0 1 IHAF COc1cc([C@@H]2C=C(c3ccc(O)c(C)c3)NN2C(=O)c2ccncc2)cc(OC)c1OC 103200460 GMJMCXXNSYLXLB-FQEVSTJZSA-N 447.491 3.864 0 1 IHAF Cn1c(N2CCO[C@@H](c3ccc(N4CCCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 113091008 IRXCMBSSPJXPOC-HSZRJFAPSA-N 449.530 3.550 0 1 IHAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3ccc(OC)cc3)ccc2[nH]1 145446937 BIWSAOSOLYQECL-DEOSSOPVSA-N 444.447 3.604 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261091880 DQVWGUUNHWMPMS-MXVIHJGJSA-N 428.621 3.640 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC[C@@H]4C)ncc3Cl)C2)cc1 261176686 VAPVPKNKBXHROH-TWOQFEAHSA-N 443.979 3.974 0 1 IHAF CCOC(=O)C1=C[C@H](c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)C(=O)N(C)C1=N 587098813 WLOKGRKPCGCCAT-GOSISDBHSA-N 439.471 3.777 0 1 IHAF O=C(N[C@H](Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202879 MAXYFPXFPOWQCJ-OAHLLOKOSA-N 425.338 3.643 0 1 IHAF C[C@]1(CC(=O)Nc2ccc3nc(O)[nH]c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590129 RGFVKSKROYOJGP-GBXCKJPGSA-N 445.431 3.723 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587607240 LNCNUWKQZCCUEM-REWPJTCUSA-N 440.473 3.515 0 1 IHAF CS(=O)(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608467 QVPSJQIBJFSGRQ-URXFXBBRSA-N 449.484 3.775 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587730514 JCWUMGQAXQLFHT-WVDJIFEKSA-N 435.268 3.923 0 1 IHAF CC(C)(C)n1cc([C@]2(C(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cn1 962959211 QQKGNCZBJQFRIM-NRFANRHFSA-N 437.462 3.637 0 1 IHAF COc1ccc(I)cc1[C@@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963629393 BEFZCBCXEMWDLZ-WLRWDXFRSA-N 439.293 3.941 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@@H]1[C@H]1COCCN1C(=O)OC(C)(C)C 963632673 GOPZDVKHVCCJGA-LIMQYEAOSA-N 446.588 3.869 0 1 IHAF O=C1NC(=S)N2C(=O)[C@@H]3[C@@H](C=C12)c1c(Cl)cc(Cl)cc1N3Cc1ccccc1 1772599504 HQQOEVDVJFXHMO-SJCJKPOMSA-N 430.316 3.607 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356288615 HZXNPMVETIJGJT-LGVFNWMJSA-N 441.597 3.831 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(O)c(C)c1c32 104370273 KPQRZOMZOFKSLE-QBCISGOGSA-N 446.584 3.977 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCN1CCOCC1 4212420 JXSCNWNJVGUMHY-GOTSBHOMSA-N 431.577 3.548 0 1 IHAF COC(=O)[C@H](CCc1ccccc1I)C1=CCC2(CC1)OCCO2 6001655 ULQAGRMDQCLWAC-MRXNPFEDSA-N 442.293 3.866 0 1 IHAF CCOC(=O)Nc1cn2ncnc(Nc3cc(C(=O)NOC)c(F)cc3F)c2c1C(C)C 13645283 KULLGNXUHQGZIB-UHFFFAOYSA-N 448.430 3.734 0 1 IHAF Cc1nc2cnccc2n1CC1CCN(S(=O)(=O)CC(C)(C)c2ccccc2)CC1 13745825 BTEBWMLZUMQPRC-UHFFFAOYSA-N 426.586 3.759 0 1 IHAF COC(=O)c1c(Cl)c(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2 14682370 CPGKTNCLJSKTKH-UHFFFAOYSA-N 427.192 3.945 0 1 IHAF biogenic CC(C)CCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957639 VLSDHSZPADZWSO-NLFFAJNJSA-N 438.572 3.780 0 1 IHAF biogenic CC(C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 26507890 ZHVBCUPUINHMJD-ZHBILRMLSA-N 429.557 3.503 0 1 IHAF CNC(=O)C[S@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66097885 KUSZYZFKQFZZFL-JOCHJYFZSA-N 445.176 3.796 0 1 IHAF COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)C[C@H]2Cc2ccccc2)cc1 72141308 DAKRAFWJADDXEG-ZJSXRUAMSA-N 429.520 3.936 0 1 IHAF CC[C@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207292 LBPPCCNYNXIQJQ-FQEVSTJZSA-N 442.519 3.733 0 1 IHAF Cn1nc(N)c2c(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)cccc21 84653478 FLYCRDMYTAJQRM-UHFFFAOYSA-N 432.459 3.869 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95866360 YAIRICJOSHUVPF-KYPHJKQUSA-N 434.486 3.803 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873708 FXYBJZPRFFBYNJ-TWJOJJKGSA-N 445.538 3.953 0 1 IHAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(C)cc32)N1C(=O)c1ccc(Cl)cc1 96908987 BOJYFYQBDGQDDT-UWJYYQICSA-N 430.913 3.574 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccccc3F)cc2)c1 100108296 ZPUUYYXRCIZCGY-BKFWDETESA-N 438.524 3.630 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1C 102641062 WUERUYXEXOPARX-NNLJWKLDSA-N 429.472 3.655 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CCCC[C@H]3O)CC2)ncc1Cl 146880978 NTTNRQXSHZICRR-VQTJNVASSA-N 428.964 3.742 0 1 IHAF O=C(Cc1ccccc1)N1CC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166615562 MLPZEUNJOZZDHC-DEOSSOPVSA-N 442.519 3.852 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccncn2)CCCN(C)C1 169335874 LIMSETBHVSVTFD-IBGZPJMESA-N 440.491 3.577 0 1 IHAF CC[C@H]1CCCC[C@@H]1NS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 169700328 RHUXSYLYSJLJHD-GNBUJSLZSA-N 433.622 3.841 0 1 IHAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CCC(=O)NC3)nn2C2CCOCC2)c1 169707124 YENPLDCIWFRPQN-INIZCTEOSA-N 446.498 3.868 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257449787 IWRHKMTUIIDCDO-MQGQXRKGSA-N 448.644 3.880 0 1 IHAF CC1=C(C(N)=O)[C@H](c2cccc(C(F)(F)F)c2)N2NC(SCc3ccccc3)=NC2=N1 473136024 MWQHAYZAFJEDMZ-KRWDZBQOSA-N 445.470 3.985 0 1 IHAF O=C1CCc2cc([C@@]3(C(=O)O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc2N1 587346622 JUFQUQVKRRRLGD-RCZVLFRGSA-N 447.418 3.755 0 1 IHAF COc1cccc(NC(=O)C[C@]2(c3cccnc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587433993 YURQTWUTKXUSMI-CJFMBICVSA-N 430.460 3.771 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)CN3CCCCC3)c(=O)c3ccccc23)c(O)c1 587667075 GMBDMTGPTHXFEY-UHFFFAOYSA-N 434.540 3.741 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810748 VUPXYTAXWOZNAA-YEJXKQKISA-N 434.305 3.807 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CCN(c4ccc(F)cc4)[C@H]3C2)n1C 653724994 FZEUFNLUEJZENL-APWZRJJASA-N 442.564 3.611 0 1 IHAF O=C(O)[C@]1(Cc2cnn(-c3ccccc3)c2)c2ccsc2CCN1Cc1cccnc1 962999480 YIBYMRAWQONMNO-DEOSSOPVSA-N 430.533 3.910 0 1 IHAF CCOC(=O)c1cccc([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140275 JUROFJKYVURPIG-KSFYIVLOSA-N 446.525 3.830 0 1 IHAF C[C@H](NC(=O)CO)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](F)C2)cc1 1772646391 IGBRINDNTQJBFY-LYLBAIIYSA-N 448.485 3.917 0 1 IHAF CC(=O)O[C@@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@]3(O)C=C(C)CC[C@@H](OC(C)=O)[C@]21C 2356551796 SLVRWGOOZQVBQU-MRKRNLHGSA-N 432.513 3.514 0 1 IHAF CC(=O)OC[C@@H]1C(=O)O[C@@H]2O[C@H](OC(C)=O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@@H]23 2356799046 TXOFWCVVQVHFQT-INLXLHRPSA-N 434.529 3.897 0 1 IHAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 789068 HAEQABTUNIPTHQ-YADHBBJMSA-N 436.483 3.578 0 1 IHAF COc1cc2ncnc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC 13474772 GOEYZQLJWKUWHZ-UHFFFAOYSA-N 427.892 3.655 0 1 IHAF O=C(Nc1ccc(I)cc1)N1CCN(c2ncccc2Cl)CC1 13553820 OQKQGBVFOXQEHM-UHFFFAOYSA-N 442.688 3.694 0 1 IHAF O=c1[nH]c2cc(Br)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 27896455 NSVUKCQKNMMDMP-INIZCTEOSA-N 444.329 3.569 0 1 IHAF COc1ccc([C@H](CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 28523477 DSEDFCDPZCTTHR-SANMLTNESA-N 429.564 3.917 0 1 IHAF O=C1Nc2ccc(-c3cn[nH]c3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45262108 WTGVCLMUVPTMSM-LJQANCHMSA-N 434.349 3.966 0 1 IHAF COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(C)cc(C(=O)OC)n2)CCCC1 73159067 DMZDZZKXODBIRV-UHFFFAOYSA-N 436.512 3.694 0 1 IHAF COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4OC)ccc3n2)cc1 95588235 IRDZVVVHPQDNBN-UHFFFAOYSA-N 429.480 3.820 0 1 IHAF CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c3ccccc3nc-2c1O 101805806 SGTPPMIBRBCQJZ-UHFFFAOYSA-N 435.509 3.951 0 1 IHAF CC(=O)Nc1ccc(CC[C@H]2CCC/C=C/[C@@H]3C[C@H](O)C[C@H]3[C@H](O)/C=C/C(=O)O2)cc1 103146844 QYMLLLAINXDCQI-XBYDYZNLSA-N 427.541 3.534 0 1 IHAF Cc1cccc(NC(=O)Cn2c(COc3c(C)cc(Br)cc3C)noc2=O)c1 103177186 XGPSDZLHXDLALO-UHFFFAOYSA-N 446.301 3.742 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)[C@H]1CCCN1CC2 113109422 FUFXMFWPCRNDGJ-JOCHJYFZSA-N 426.520 3.996 0 1 IHAF CS(=O)(=O)CCN(c1sc2ccccc2c1Cl)S(=O)(=O)c1ccccc1 115232510 IBCCDPUJKHJJJE-UHFFFAOYSA-N 429.972 3.795 0 1 IHAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-n2cc(CN3CCC(N)CC3)cn2)cc1 144199556 AQXAHWJITJTGRT-UHFFFAOYSA-N 443.599 3.608 0 1 IHAF CCOC(=O)c1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@@H]2c2ccccc2OC)cc1 169694811 XKHNTZZCAORYMH-UXHICEINSA-N 437.492 3.760 0 1 IHAF COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(F)F 253681824 FKZOXEDUAJXTNL-HLPPOEQASA-N 435.252 3.666 0 1 IHAF CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)cn1 299830155 NHLOTGIWHZMOCX-UHFFFAOYSA-N 436.472 3.631 0 1 IHAF COc1ccc(Oc2nc(NC[C@@H]3CC[C@H]4C[C@H]3C4(C)C)nc(N(C)CCO)n2)cc1 299884290 SUNZWPVQTKGHEN-TXPKVOOTSA-N 427.549 3.585 0 1 IHAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1 586944033 FPNLHYLGYSHQCN-UHFFFAOYSA-N 442.335 3.730 0 1 IHAF O=C(O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2c1 586955083 TXPVHWKHNYDVLR-UHFFFAOYSA-N 435.505 3.983 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)c(F)c(F)c2[nH]1 587120796 GOGWOMJRQXLUAR-UHFFFAOYSA-N 431.752 3.918 0 1 IHAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2)[C@H]1c1ccc(F)cc1 587339885 GLISFKVOZHBBQW-AHWVRZQESA-N 445.446 3.935 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)N1 587772323 ZVDNCTUCAZWZAR-IVZHQMGZSA-N 439.369 3.899 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccn2)([C@H](O)c2ccccn2)N1 587773346 QSMCLEPYYXXBSL-OBVPDXSSSA-N 428.305 3.890 0 1 IHAF COc1ccc(-c2cnnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)cc1 587868869 WCEMWLWJMDXBPL-UHFFFAOYSA-N 428.374 3.822 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cnn(Cc3ccc(F)cc3)c2)N1 962701437 QXNNGIXGYHBBHY-OALUTQOASA-N 437.368 3.917 0 1 IHAF Cc1ccc([C@H](O)Cc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c(C)n2)c(C)n1 962922228 PGKTTWQEHHKATQ-ZDXQCDESSA-N 435.499 3.505 0 1 IHAF CC(C)n1cc(C(=O)c2cc(NC(=O)Cn3ccc(C4CC4)n3)ccn2)c2cnccc21 1772639064 AXKUQSZLQYAEBH-UHFFFAOYSA-N 428.496 3.956 0 1 IHAF O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2ccc3c(c2)OCCO3)cc1 1772644938 MNOWTPKQIFXALT-YRFMLKTISA-N 436.504 3.844 0 1 IHAF COc1cc(OC)c(-c2cn3cc(CCCCN)c(N4CCOCC4)cc3n2)cc1Cl 1857598341 OAXRGLROEMGDEH-UHFFFAOYSA-N 444.963 3.790 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccncc4F)nn3)cc2)c1C(F)(F)F 1857629981 LHSWWHRRUFVWAF-UHFFFAOYSA-N 446.364 3.850 0 1 IHAF CC(=O)Nc1ncnc(N2CCC[C@H](NC(=O)Cc3cccc(F)c3)C2)c1-c1ccccc1 1857632921 JXMVGNWJHYLKTF-NRFANRHFSA-N 447.514 3.569 0 1 IHAF Cc1nsc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)n1 1857649080 YGASMFPIDZFMKN-UHFFFAOYSA-N 445.490 3.522 0 1 IHAF CC[C@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 36382415 WLVBJZNQSRUVTQ-QPQNEZIQSA-N 444.597 3.651 0 3 IHAF COc1ccc(NC(=O)C2=CC3=N[C@@H](c4ccc(OC)cc4)C[C@@H](C(F)(F)F)N3N2)cc1 103919236 LIEHWZZLPOKVAG-MJGOQNOKSA-N 446.429 3.821 0 3 IHAF N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 25968118 TUWZVCKUYHWNBJ-ILBGXUMGSA-N 433.596 3.833 0 1 IHAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2ncn(Cc3ccccc3)c2c1 36330282 AXJAOLAQPZNWMW-UHFFFAOYSA-N 442.591 3.985 0 1 IHAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5nonc5c4)c3n2)CC1 40847583 JVGRZDBRTSFORX-UHFFFAOYSA-N 443.433 3.549 0 1 IHAF CC(C)[C@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 40918975 RHAGDGBYHUBFSA-MSLLRLGPSA-N 433.596 3.790 0 1 IHAF COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12 63540192 UCOWZARZLHNDKP-UHFFFAOYSA-N 440.454 3.571 0 1 IHAF CNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1 72176704 UTSGLAYQPMRERS-UHFFFAOYSA-N 435.394 3.604 0 1 IHAF CCc1nn(C)c(C(=O)NCc2ccc(OCC(F)(F)C(F)(F)F)nc2)c1Cl 103187167 ZIOCSAWMKXWLRD-UHFFFAOYSA-N 426.773 3.537 0 1 IHAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNc1cccc2[nH]ccc12 139743486 NXPRXDPFGZGOJH-YWNPBTLJSA-N 426.605 3.736 0 1 IHAF C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1CCCC2)c1ncccn1 146146041 GXCSTYNJLRLLAF-CVEARBPZSA-N 435.503 3.736 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccc4F)C[C@H]3C2)n1 167199410 BTDYWOOJOQDJLW-CALCHBBNSA-N 435.478 3.642 0 1 IHAF C[C@H](O)[C@H](C)Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br 261093106 DULGHLDQYKRXTJ-JGFXERHSSA-N 431.381 3.880 0 1 IHAF Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4Cl)cc3)cnc12 299836984 NZZDUVUTDUWPIG-UHFFFAOYSA-N 435.296 3.710 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586946636 SIMYBSVRYVQSPJ-JTQLQIEISA-N 443.422 3.552 0 1 IHAF COC(=O)[C@]1(Cc2c(C)nc3cccc4c3c2CC4)CN(C(=O)OC(C)(C)C)CCC1=O 587211171 AKZGVTODLYCZAO-RUZDIDTESA-N 438.524 3.554 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc2cnc(Br)cn12 587545343 QZJNOESSCFCZLJ-FXAWDEMLSA-N 438.237 3.900 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567360 GYVXBBQRQYFBDQ-GBXCKJPGSA-N 436.391 3.521 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604940 AIKRPADYYYXQSE-SIKLNZKXSA-N 444.892 3.947 0 1 IHAF Cc1nn(C)c(C)c1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1N1CCOCC1 587623193 NOHKHFTVIJKART-UHFFFAOYSA-N 429.322 3.661 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](O)SCC(=O)O)N1 587848768 XULJCQNGKFDTBA-VMKIBOBSSA-N 440.334 3.502 0 1 IHAF CN(c1ccc(C(=O)NCCN)cc1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 1857537397 FBBLKLWSJHYGFN-UHFFFAOYSA-N 445.629 3.795 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)C[C@@H](C)NC2 1857589960 SPMIBRLVZLCHJF-GFCCVEGCSA-N 448.589 3.763 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O 2356344479 AVROBGCULUIOHS-ANZUNKEZSA-N 432.598 3.767 0 1 IHAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345204 MHHAGCKXSLPDOU-XPHCVMMMSA-N 445.512 3.795 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 20141764 IKJTZKNHFLIDBB-KRWDZBQOSA-N 425.587 3.666 0 3 IHAF aggregator CSCC[C@H](c1nnnn1C1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1 72141161 DKWJPVPFRVFRLS-HWWNHIDJSA-N 426.634 3.913 0 3 IHAF CN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4ccc5c(c4)OCO5)ccc32)cc1 205207447 XCJVWUJQCZWKHA-UHFFFAOYSA-N 444.487 3.848 0 3 IHAF Cc1cc(S(=O)(=O)N(CCCC(=O)O)Cc2ccc(Br)cc2)ccc1F 2499733 ATFIOXZIUBGNDL-UHFFFAOYSA-N 444.322 3.952 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 4207318 SQKHVEGXNYXOIB-IFMALSPDSA-N 425.916 3.561 0 1 IHAF COC(=O)[C@H](O)C/C(C)=C\CC[C@H](C)/C=C/C=C(\C)CCCC1=CCN(CC(=O)O)C1=O 14691299 QPDZPWIKRHCGIW-SVVQVUJASA-N 447.572 3.799 0 1 IHAF CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O 26186897 ZRSDASSNOLAFQV-RTBURBONSA-N 441.503 3.716 0 1 IHAF C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1 28870285 WUNPQUANLDUHHI-LJQANCHMSA-N 439.531 3.568 0 1 IHAF CCNC[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 32016804 DGBVNFMNBNAVDR-ZDUSSCGKSA-N 445.441 3.542 0 1 IHAF COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC(C)C 34630726 WTQARMXDFIUYMM-VWLOTQADSA-N 430.508 3.784 0 1 IHAF O=C(NC(=S)Nc1ccccc1)c1cccc(C(=O)NC(=S)Nc2ccccc2)c1 66077169 WEDKGXJSANDLHC-UHFFFAOYSA-N 434.546 3.940 0 1 IHAF CNC(=O)C[S@@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66097883 KUSZYZFKQFZZFL-QFIPXVFZSA-N 445.176 3.796 0 1 IHAF O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CCC1 72176446 WTBZESIEEBBAGY-HXUWFJFHSA-N 449.378 3.641 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95873948 FXRYMTSBZMVEHX-SDHOMARFSA-N 437.584 3.705 0 1 IHAF CCCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 169687318 FOYAHXGYQANDEU-FCHUYYIVSA-N 432.476 3.924 0 1 IHAF CCS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 220276722 WBLDVXMRXQESBV-UHFFFAOYSA-N 443.956 3.703 0 1 IHAF COc1ccncc1-c1ccc2[nH]nc(-c3cc(N4CCN(C(C)C)CC4)ncn3)c2c1 221157782 OKWDSKOHFZQLEU-UHFFFAOYSA-N 429.528 3.621 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255268029 SRTGQBIWSBCVSM-HTWYKPRSSA-N 448.644 3.735 0 1 IHAF C=C(C)[C@H]1CC2=C(C(=O)OC)[C@H](O[C@H](C)CC)C(=O)C=C(C)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2 299806153 MFAOJWKVAMAJML-ZWFCQKOBSA-N 444.524 3.739 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@H]1c1cccc(Br)c1 299813818 OXIXSNXQOJMFHN-IDZYALCFSA-N 443.385 3.994 0 1 IHAF COc1cccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)s2)c1 299834798 CKDQGBWVPONDTE-CMDGGOBGSA-N 427.482 3.995 0 1 IHAF Cc1ccc2c(ccc3nc(Cn4c(=O)cc(C(F)(F)F)c5c(C)nn(C)c54)[nH]c32)n1 587128640 OEUBAHNJFIIPEN-UHFFFAOYSA-N 426.402 3.843 0 1 IHAF CCOC(=O)C[C@]1([C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2cc(C)cc(N)c2O1 587394778 JADSQPJZUAGXBG-FYSMJZIKSA-N 446.544 3.882 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711212 GNYGHXQVTZTEJU-HUTHGQBESA-N 434.227 3.696 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)[nH]c2c1 587949996 HZGQQMIYDMROHK-TWVWUCKLSA-N 445.585 3.795 0 1 IHAF NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@@H]1C2 653895461 VJTGPVBZBWOCRZ-CYBMUJFWSA-N 439.874 3.583 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@]1(CCC[C@@H]1CC(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632484 UDPQNWCTUVETRA-QSAZIKIQSA-N 431.485 3.606 0 1 IHAF COc1cccc2cc3c(nc12)[C@H](c1cc2ccccc2nc1N1CCOCC1)NCC3 963040305 VYMLAQSOLMXOBR-VWLOTQADSA-N 426.520 3.863 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C=C(C(=O)O)OC=C1OCc1ccc(F)cc1 963607818 KLRXNSPBFFOCLJ-SHACYNPGSA-N 441.455 3.629 0 1 IHAF CCN(c1cncc(C(=O)NCc2c(C)cc(C)nc2O)c1C)[C@H]1CC[C@H](N(C)C)CC1 1772585210 KKOUJHUTYBPCCM-MXVIHJGJSA-N 439.604 3.737 0 1 IHAF Cc1nnn(Cc2ccc(C(F)(F)F)cc2)c1C(=O)N[C@@H](C)c1ccc(C(=O)O)cc1 1857576177 RQEYANHEXINLEL-LBPRGKRZSA-N 432.402 3.843 0 1 IHAF CC(C)=CCC[C@@H](C)CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 1857743455 WGAPKYMQPYDYDY-DYBYZJTRSA-N 448.556 3.698 0 1 IHAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)[nH][nH]1 1911574525 ANYIBKZROMWRSD-UHFFFAOYSA-N 446.386 3.633 0 1 IHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356359050 CDWBZXWECRSFHP-GPXNEJASSA-N 442.581 3.527 0 1 IHAF COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@H](C)C[C@H]2C)c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c1ccc(-n2c(SCC(=O)N3CCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 8584052 UTEFYLMTSXZEPS-UHFFFAOYSA-N 434.521 3.590 0 3 IHAF COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)c1 61907665 FSAWBYHXWPKNFM-UHFFFAOYSA-N 441.535 3.997 0 3 IHAF COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)N(C)C3=O 13796713 SPMFHVUFODYCPG-UHFFFAOYSA-N 437.448 3.776 0 1 IHAF O=C(Nc1ccccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 20377638 MPGDFYDVOGUEMQ-OAQYLSRUSA-N 449.507 3.902 0 1 IHAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3c(F)cccc3F)CC2)CC1 22926685 KSEMBINBVPEGSE-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)CC2)c1 33934593 LSGWJALQGUMIRM-YNUABUFESA-N 438.612 3.710 0 1 IHAF biogenic CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)NC3=C[C@H]4C[C@@H]5C=CC=C[C@@H]5[C@@H]4C=C3)CS2)cc1 45368208 BTBYZXNVMLSMTQ-LDTOHRHBSA-N 433.577 3.913 0 1 IHAF Cc1cccc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)N2CCNC(=O)CC2)c1 73199491 GCUKFYHJNICDDP-UHFFFAOYSA-N 428.558 3.960 0 1 IHAF CCCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205825 VRJIQQMYMZXTQA-IBGZPJMESA-N 426.561 3.805 0 1 IHAF Cc1cc(C)cc(Cc2c(Br)c(=O)[nH]c(=O)n2COCc2ccccc2)c1 84671445 DLUINPJNECTRBI-UHFFFAOYSA-N 429.314 3.681 0 1 IHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1c2ccccc2C(=O)N1C[C@@H]1CCCO1 95555088 ADTJNFNFTUUFIJ-QFBILLFUSA-N 434.414 3.578 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccc(F)cc5)CC(=O)N4[C@H]3CO)cc2)cc1 95798130 NXIYWKQBZDHEIP-CMTIAEDTSA-N 446.522 3.672 0 1 IHAF CN(C)C(=O)c1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1 114773431 ZRAYOUNWZAERQD-UHFFFAOYSA-N 443.507 3.947 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](C[Si](C)(C)C)C(=O)C(F)(F)C(=O)NCc1ccccc1 170111140 DOUQHHUDEOWPSM-HNNXBMFYSA-N 428.552 3.739 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(C#N)c3)cc1[C@]21N=C(N)N(C(C)C)C1=O 204101322 WOIFPJSSHHOWHG-HFYIDVTOSA-N 443.551 3.512 0 1 IHAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@H]4CN(C)C)cc2OCC3)n(C(C)C)n1 204428551 YHKYKDYCSFGCNF-IBGZPJMESA-N 435.576 3.621 0 1 IHAF C[C@H]1[C@H](Nc2nccc(-c3ccccc3)n2)CCCN1C(=O)c1ccccc1-n1nccn1 220737638 BMCYPTQAEAJBRQ-GHTZIAJQSA-N 439.523 3.830 0 1 IHAF Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cn2)ccc1F 221663755 GURKVSMLMZITAJ-BXTJHSDWSA-N 437.475 3.865 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]3C[C@H](O)[C@@H]1[C@]2(C)O 255262683 RMMINDRCVQZDMN-SLZUFSGJSA-N 429.645 3.598 0 1 IHAF CN(Cc1nc2cc(Br)c(F)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929029 POSPEOCWJZTEBE-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF Cc1nc2[nH]c(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)nc2cc1Br 587234109 GCIZRUSNIKEGBD-UHFFFAOYSA-N 425.327 3.684 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1cccc(OC(F)F)c1)CC2=O 587468395 WWYAIIJSQGBMPC-QHCPKHFHSA-N 448.418 3.939 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587726509 JLQGWTWUQQVXLJ-YBTHPKLGSA-N 438.268 3.903 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccccc2NC=O)N1 587740129 DACOHJOFTDDLQG-FKIZINRSSA-N 435.293 3.799 0 1 IHAF COc1ccc2c(c1)[C@@](CC1OCCO1)(c1ccc(OC)c(OC)c1)N(C(C)C)CC2 962090491 LHGDODJNNAHNGP-RUZDIDTESA-N 427.541 3.986 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C(=O)O)c1sc(-c2ccc(C)n2C)nc1C 963045472 GCGWIOZWBCMBSC-DEOSSOPVSA-N 448.548 3.796 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Cl)cc1C(=O)O 963154337 WYNNQXAPDGDGSU-KBPBESRZSA-N 438.889 3.831 0 1 IHAF CCN(CC)CCCNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857645002 RYNCIRHFWHWLPR-UHFFFAOYSA-N 434.569 3.982 0 1 IHAF Cc1nc2cc(C(=O)NCCCN(C)C)ccc2n1-c1ccc(-c2cccc(N)c2)cn1 1857744034 AFFCDUSILUWIAO-UHFFFAOYSA-N 428.540 3.660 0 1 IHAF CCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)c3ccc(OC)cc3F)[C@H](C)C2)c(F)c1 1911586471 JDUKAXKCVNDLKI-HUUCEWRRSA-N 432.467 3.747 0 1 IHAF C[C@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61928832 CEOXXNOBVUILSL-JOCHJYFZSA-N 425.847 3.972 0 3 IHAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)Nc2ccncc2)no1 205206361 ZLOJLNDYJSABRF-QGZVFWFLSA-N 436.516 3.720 0 3 IHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4546235 HIDKPFBJHOIWPJ-OFAXGOBFSA-N 430.589 3.631 0 1 IHAF O=C1NCCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378828 WQOODOVISYLWMK-ISKFKSNPSA-N 440.538 3.574 0 1 IHAF O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 27894943 HADWDLMSRFQHIA-MRXNPFEDSA-N 433.430 3.825 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)c1ccc2ccccc2c1 40957814 CRHUKUIICKDJBR-UHFFFAOYSA-N 432.499 3.689 0 1 IHAF C[C@@H](CN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc2ccccc2c1 72103175 INEQFSKWQJGMAF-SFHVURJKSA-N 426.520 3.848 0 1 IHAF O=C([C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)NCc2ccco2)C1)N1CCCC1 72177220 IDRNNMNCSFUBCH-VGOFRKELSA-N 430.508 3.533 0 1 IHAF CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H](O)CC[C@@](C)(C3CCCC3)[C@H]12 85542477 SLFCXGWXNCKDSW-MFOWRJSCSA-N 448.600 3.926 0 1 IHAF biogenic,in-vitro CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CCNCC3)n2)CC1 95589014 YXYOQVJTKQKSTM-UHFFFAOYSA-N 448.533 3.690 0 1 IHAF O=C(Nc1ccc(-c2cn(Cc3ccccc3)nn2)cc1)c1cn(Cc2ccccc2)nn1 95598031 FYHOESRICZVRMK-UHFFFAOYSA-N 435.491 3.886 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95664968 KPVCTMHNKVZWQT-MKBSAUAKSA-N 438.527 3.668 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC)[C@@H](C)CO2 95688379 COGTYPOCQQQYGQ-FGSXEWAUSA-N 433.593 3.641 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1)[C@H]2O5 114758863 ADMSKYBLTWMPPO-QGUHJXFESA-N 433.548 3.711 0 1 IHAF CCCn1c2nc(C34CCC(CCC(=O)O)(CC3)CC4)nc-2c2n(c1=O)C[C@@H](C(C)C)N2 169719748 FYWDHMLGEXYCSD-JEACLXLTSA-N 441.576 3.862 0 1 IHAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)[C@@H]2CCOC2)CC3)c1 204903329 HUFBPECTFKXABN-LJQANCHMSA-N 448.473 3.669 0 1 IHAF CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3nc[nH]c3n2)c(F)c1 224789339 LHGJXSAYTDLNMI-UHFFFAOYSA-N 425.489 3.903 0 1 IHAF CCCn1c(=O)[nH]c2cc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(OC)cc21 299839176 QNHDRILHIGVZDC-UHFFFAOYSA-N 430.313 3.856 0 1 IHAF C[S@](=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)nc1 473170930 SVPQUPSWLCKQIP-NDEPHWFRSA-N 448.953 3.699 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@H](O)c5ccccc54)[nH]c3c2)cc1 586901845 IQUQCJAQADOABZ-DENIHFKCSA-N 435.505 3.941 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5c(cc4[nH]3)OCO5)cc2)cc1 586944251 IAGDIQZPWDTEGO-UHFFFAOYSA-N 449.488 3.640 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597307 YDBISRCXUAICTR-PXDATVDWSA-N 432.428 3.690 0 1 IHAF Cc1c(-c2cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)no2)cnn1C 587655867 CLHYCEXHRXKEDI-UHFFFAOYSA-N 447.401 3.727 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587764449 FOACLVCFKRYAOC-SZNDQCEHSA-N 437.353 3.677 0 1 IHAF CCOC(=O)[C@H](C(F)(F)F)[C@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180509 PXLYKWUPTJQCIO-ONENECBXSA-N 447.759 3.915 0 1 IHAF COc1ccc(N2C(=O)[C@@H]3NN=C(c4ccc(Cl)cc4)[C@H]3[C@H]2c2cccc(F)c2)cn1 1857560028 KTZPZGHUJINSOX-CEMLEFRQSA-N 436.874 3.963 0 1 IHAF CC(C)[C@]12CC[C@]3(C)[C@@](O)(CC[C@]4(C)Oc5cc(O)c6c(c5C[C@]43O1)C[C@H](C)OC6=O)O2 2356815171 CPIMWFAGEZLRFK-NAKHZCQFSA-N 444.524 3.608 0 1 IHAF CCN1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)CC1 20240789 RQLLNYYBQNKJSJ-UHFFFAOYSA-N 430.980 3.680 0 3 IHAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760339 ATJMZKLFMUMBLW-UYAOXDASSA-N 429.561 3.735 0 1 IHAF CCOC(=O)C1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1 4038637 LACBZRGUKZILSI-UHFFFAOYSA-N 437.540 3.565 0 1 IHAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055669 NLGDYWOVMANABD-BAYUQKDNSA-N 428.916 3.860 0 1 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4295005 QGHYQVHIJCBIFB-VSKRKVRLSA-N 429.561 3.884 0 1 IHAF CN[C@@H](CC(C)C)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 13312242 NGOMPZFXFWQELT-HNNXBMFYSA-N 445.199 3.986 0 1 IHAF biogenic CCCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(OC)cc(OC)n1)C(=O)O 13756047 JRJABVRRPWBSPB-OAQYLSRUSA-N 438.480 3.696 0 1 IHAF Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)ccc1Cl 28822859 JTFKDTHJLOJCPL-FCHUYYIVSA-N 449.938 3.880 0 1 IHAF NC(=O)c1ccc(F)c2c1C[C@H](N(CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 34801046 TWAQVUKMYNLEQM-KRWDZBQOSA-N 425.479 3.803 0 1 IHAF COc1cccc(CCNc2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)c1 82119778 VBDFAPXZFBRYRS-SFHVURJKSA-N 438.528 3.901 0 1 IHAF C[C@@H]1CCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 82231346 XUXJQYSLKXBPCV-QGZVFWFLSA-N 435.528 3.556 0 1 IHAF CC(C)(C)OC(=O)N1CCC(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 84731940 DBAZGMHROHLDRP-UHFFFAOYSA-N 447.557 3.574 0 1 IHAF CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(CC)nn2C)c(C)c1 103288625 KOIQNXMGQSEOLO-UHFFFAOYSA-N 435.952 3.591 0 1 IHAF COc1ccc(F)c(OC)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc(OC(F)(F)F)cc1 167148664 ABDGJWRUQFAYLS-LSDHHAIUSA-N 429.366 3.576 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-c4ncccc4F)C[C@H]3C2)n1 167188153 KMOPLBTZPSBBKA-CALCHBBNSA-N 435.478 3.642 0 1 IHAF COc1ccc(Cc2nc(C)nn2-c2cc(/C=C/c3ccccn3)nc(C)n2)cc1OC 205309355 YDWGPLSEMBXKEC-MDZDMXLPSA-N 428.496 3.848 0 1 IHAF COc1cc(-c2cnc(C)n2C)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1 207611112 GOOYGSNWAYBEDE-UHFFFAOYSA-N 426.484 3.886 0 1 IHAF Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)cc1 219129850 CZJIXNHTVSHQML-GOSISDBHSA-N 447.930 3.571 0 1 IHAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccccc4F)[C@H](CC[C@@H]21)[C@H]3O 299830074 MGYYWABNLZFPNX-PRVUKUEYSA-N 443.559 3.586 0 1 IHAF CCC(C)(C)C(=O)O[C@@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 504045425 WJKSTNFUSXHVRJ-MGPCDMHRSA-N 434.573 3.701 0 1 IHAF biogenic CCOC(=O)C(=O)C[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351161 IEXBZLWWJXZHCV-XUZZJYLKSA-N 438.407 3.901 0 1 IHAF CN1c2ccccc2[C@]2(CS1(=O)=O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587378508 VWHGBQOYJVEJSM-GMAHTHKFSA-N 439.464 3.565 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(Cc5ccccc5)CC4)nc1)[C@@H](C2)C3=O 587445975 ZOEROKWCMQGLSS-WXVAWEFUSA-N 441.531 3.901 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587771494 SXIOGUJEADQBLQ-PZSREKOKSA-N 429.330 3.799 0 1 IHAF COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961616342 RQHGLERWVIEVBQ-REWPJTCUSA-N 441.369 3.628 0 1 IHAF CC(C)OC(=O)c1ncccc1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691730 CSQMLWPOWMOCCY-UZLBHIALSA-N 440.393 3.667 0 1 IHAF COc1nc(-c2nn(C)c(=Nc3cc(F)cc(C(F)(F)F)c3)[nH]2)ccc1-n1cnc(C)c1 1857566383 IEXICYSIZWDQOD-UHFFFAOYSA-N 447.396 3.703 0 1 IHAF COc1nn(-c2cncc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911580488 PTWMKORSXXOAIT-UHFFFAOYSA-N 444.499 3.640 0 1 IHAF COc1cc([C@@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@H]2COC(C)=O)ccc1O 14680370 XSBCKPPMOUVNFT-FPTDNZKUSA-N 438.432 3.953 0 1 IHAF biogenic CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1cccs1 20507864 ZLYNYYYBZKKKDN-ZEQRLZLVSA-N 445.588 3.833 0 1 IHAF COc1cc(-n2c(-c3ccc(Br)cc3)cn(C(C)=O)c2=O)cc(OC)c1OC 29130367 RFVUGXUOWIEWDR-UHFFFAOYSA-N 447.285 3.754 0 1 IHAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(oc5ccccc54)c3=O)C[C@H]21 29341624 BGHNZJFYSHXJFO-KXBFYZLASA-N 431.492 3.519 0 1 IHAF Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 43014812 DIVIDMCKVVAOIJ-UHFFFAOYSA-N 432.807 3.881 0 1 IHAF COc1ccc2c(c1)O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O 43070293 GBYCXMWSDCDLFJ-HXOBKFHXSA-N 431.554 3.856 0 1 IHAF CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1 66101138 KKZDLJLLJLHPRT-UHFFFAOYSA-N 439.648 3.900 0 1 IHAF COC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(OC)cc(OC)n2)CCCC1 73158372 JVFJARZNYVJFJI-UHFFFAOYSA-N 425.485 3.583 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95866012 NXZSCEHJNMFMKS-OYRHQHFDSA-N 445.494 3.696 0 1 IHAF F[C@H]1CNCC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 96175045 GFKGJYLACPSTJU-GOEBONIOSA-N 442.292 3.786 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3C4=NNC(=O)CN4C=N[C@@H]32)cc1 98085513 PFKYRDBQGXMEKD-AOYPEHQESA-N 449.514 3.813 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)C[C@@H]3N4)cc2)c1 100101513 LYNXDYWQKSEUBL-FVRPBGSPSA-N 434.561 3.799 0 1 IHAF CCC(=O)[C@H](C)C(=O)[C@]1(C)Cc2ccc(OC)c3c2N(C1=O)c1cccc(C(=O)O)c1N3 102016824 DZJVZDFFAGPUDR-MCFWBGNESA-N 436.464 3.862 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3ncccc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F 144268585 HGRWHBQLRXWSLV-DEOSSOPVSA-N 448.429 3.920 0 1 IHAF CN(Cc1nc2cc(C(F)(F)F)c(Br)cc2[nH]1)S(=O)(=O)c1cccnc1 586928986 PKDCXGMJDVCNLC-UHFFFAOYSA-N 449.252 3.560 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(C(=O)O)cc2[nH]1 586956530 NBJBBFFKGMBYNG-UHFFFAOYSA-N 449.488 3.688 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CCO)cc2[nH]1 587140400 GJHKXLIVQMDJJJ-IBGZPJMESA-N 439.940 3.956 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574763 BVILJEYJXDDJQV-NLFFAJNJSA-N 444.443 3.699 0 1 IHAF CCOc1ccc(-c2nn(-c3ncnc(Cl)c3N)c(=O)c3ccccc23)cc1OCC 587669111 RCWOZDUUVIPIGO-UHFFFAOYSA-N 437.887 3.876 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587720844 ODDZEKKULUTJKE-DYBLOJMWSA-N 430.268 3.632 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587793200 KHAXHUXFGFLYNE-FKIZINRSSA-N 440.320 3.793 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1nc3nonc3nc12 587799522 ZSKBHQKGEKWEPZ-LXGOIASLSA-N 438.260 3.721 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587839916 JFRKPAWATFDSOR-ADLMAVQZSA-N 427.339 3.757 0 1 IHAF Cn1ccnc1[C@@]1(c2cccnc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964868 YQBRACGFYIWBHU-QFIPXVFZSA-N 428.458 3.777 0 1 IHAF NC1CCN(CC[C@]2(c3ccc(Cl)nc3)c3c(F)cccc3C[C@H]3CCCN32)CC1 963100972 LFCJRUVEABWFML-YKSBVNFPSA-N 428.983 3.951 0 1 IHAF Cc1cc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)ccn1 1772589989 DBLWIUGEPCLCIX-UHFFFAOYSA-N 427.443 3.892 0 1 IHAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)c2ccccc2)cc1 2356831069 JLYFKDPVPGRPEL-REHUZNOOSA-N 437.657 3.886 0 1 IHAF COc1cccc(CN2C[C@@H](C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)c1 12206300 DHGOLSGHLXLEAM-SFHVURJKSA-N 434.458 3.812 0 3 IHAF O=C(NCc1ccccc1)[C@H]1c2ccccc2OCC(=O)N1CCc1c[nH]c2ccccc12 95603100 PRXNSZLPVPGFKR-AREMUKBSSA-N 439.515 3.989 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4207730 AKOCKHMRNYSUCR-UYAOXDASSA-N 431.945 3.622 0 1 IHAF c1ccc(CCCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 22939185 VLEMMBPSWBHHED-UHFFFAOYSA-N 428.584 3.932 0 1 IHAF CC1=NC(C)=C([N+](=O)[O-])[C@H](c2ccccc2C(F)(F)F)/C1=C(\O)OCCO[N+](=O)[O-] 26577740 XGQFGRCJTBKQKL-LBFFYKKLSA-N 431.323 3.766 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)cc1 43526816 FEDWMPUZRXKVCY-GIFXNVAJSA-N 434.584 3.853 0 1 IHAF biogenic CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@@H]5[C@@H]4C=C3)CS2)cc1 45368202 BTBYZXNVMLSMTQ-IFQOJTMZSA-N 433.577 3.913 0 1 IHAF COc1cc2c(cc1OC)CN(CCCNC(=O)[C@H]1CCCc3c(OC)cccc31)CC2 72120468 FMCHNPVKNXRBMO-QFIPXVFZSA-N 438.568 3.697 0 1 IHAF O=C(NCCCN1CCCC1)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085308 DIOJLAMMZUDCFC-LJQANCHMSA-N 447.004 3.670 0 1 IHAF O=C(c1cccs1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196017 PKVQYITZWQTJKH-UHFFFAOYSA-N 436.459 3.814 0 1 IHAF O=C1N(Cc2cccc3c2OCCN3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173170 CQQJVWRJNOOJAU-UHFFFAOYSA-N 443.551 3.843 0 1 IHAF Cc1ccc(Cn2cc(CSC(=S)N3CCN(Cc4ccccc4)CC3)nn2)cc1 96285689 PJXIRIUNOXJDTE-UHFFFAOYSA-N 437.638 3.971 0 1 IHAF C[C@@H]1CO[C@@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119248417 MHNJMWLWHYJLNF-LMAZBHOOSA-N 446.628 3.656 0 1 IHAF in-man C/C=C/c1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144920334 CRNTTXALEKVKBO-VQLVADFHSA-N 430.426 3.888 0 1 IHAF COc1cc([C@H]2Oc3cc(O)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)cc(OC)c1O 203454374 MCFWSIFHLICTIW-UQBPGWFLSA-N 436.460 3.623 0 1 IHAF COc1cc(OC)cc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)c1 205429209 HKYTVKDPAPFIHX-UHFFFAOYSA-N 430.511 3.515 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586938009 TUSUEQPXRMMWIG-SNVBAGLBSA-N 433.452 3.892 0 1 IHAF Cc1ccc(NC(=O)CSCCc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586971005 RFWRIWFZKBNTAJ-UHFFFAOYSA-N 448.552 3.845 0 1 IHAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(I)cnc2[nH]1 587080192 NNQURGKWXQYVMI-LBPRGKRZSA-N 437.672 3.940 0 1 IHAF COc1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1 587108650 NVUMPZWLOXGWCJ-CYBMUJFWSA-N 426.420 3.511 0 1 IHAF CN(C)c1ccc2c(c1)N(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337645 MBCPGOJIUJXNLW-WIOPSUGQSA-N 432.451 3.828 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339950 RGTBREVQRLOQKR-WIOPSUGQSA-N 449.434 3.703 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(I)ccc21 587469289 MYMSEJOJOSUVSM-IBGZPJMESA-N 449.244 3.762 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587775165 RFRHXQBMEYGZFX-PGEOCGHKSA-N 441.341 3.583 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587839030 FUPCPSXAZXBJNJ-BBATYDOGSA-N 439.350 3.534 0 1 IHAF CC(C)(C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)C(=O)O 962729683 JHVCWWUHCNNJCD-OPAMFIHVSA-N 449.425 3.806 0 1 IHAF C[C@]1(c2ccc(Br)cc2F)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857562739 PUIWKZHERICVFV-GOSISDBHSA-N 441.203 3.516 0 1 IHAF Cc1ccccc1-c1cccc(N2C[C@@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1 1857647905 QLZKOLKDRJMHKM-NRFANRHFSA-N 446.576 3.682 0 1 IHAF CCOC(=O)c1c(C)nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc1C 1857758667 FSABZBSQIQXPBR-UHFFFAOYSA-N 438.875 3.631 0 1 IHAF CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4ccc(S(C)(=O)=O)cc4)cn23)cc1 61907122 UWZWECCQDNTAIV-UHFFFAOYSA-N 433.489 3.843 0 3 IHAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790362 NGRZSUFSGKKVAP-NHCUHLMSSA-N 440.540 3.785 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4050464 GSWJCKQSRYLTSC-IFMALSPDSA-N 443.906 3.700 0 1 IHAF O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1ccnc1 13730381 NTOVDNVGWCTIPQ-INIZCTEOSA-N 427.954 3.556 0 1 IHAF Cc1ncccc1[C@H](CO)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833166 KBEAGBIQEIUGAW-SANMLTNESA-N 429.564 3.790 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccc2c1 26273266 DRZUORMUNFTKQD-ZODMCCGTSA-N 447.579 3.735 0 1 IHAF CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771944 LCDZIVQXIKMJTE-MOUXGWKHSA-N 447.535 3.669 0 1 IHAF biogenic O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCCN(C2CCCCC2)CC1 28569606 XLTUDYWAYYSSJP-UHFFFAOYSA-N 444.579 3.995 0 1 IHAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)[C@@H]1C5 36221394 PXKNNIADRAABBC-JSKMBAMBSA-N 434.511 3.625 0 1 IHAF COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccncc2)[C@@H](CO)N3)c1 95877685 CYIBSWHJQDNWLE-NZJKTDFXSA-N 429.520 3.676 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)Cc5ccccc5)C[C@@H]3N4)cc2)c1 100108920 BBZOKLBYXCKCPD-LNWKWYTESA-N 434.561 3.632 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2)c2cc[nH]c2c1=O 146674288 PSPYDRJKXPDLBS-UHFFFAOYSA-N 427.457 3.837 0 1 IHAF C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@H]2O)OC1(C)C 169302238 MHAQNXPZSZLJRW-UITVJWBFSA-N 448.644 3.878 0 1 IHAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)n1)C2 213139909 CAOKUKJHHBJUPD-OAHLLOKOSA-N 436.346 3.730 0 1 IHAF COC(=O)c1ccc2c(-c3cnc(O)c(-c4cc(OC)c(OC)c(OC)c4)n3)c[nH]c2c1 299823414 DPAVBVHQDPOSHB-UHFFFAOYSA-N 435.436 3.810 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3cccnc3n1S(=O)(=O)c1ccccc1)O2 587410381 RZBFIVNLBGOQFZ-OAQYLSRUSA-N 433.489 3.870 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587840391 KTJNNPSTMBYUBZ-BLVKFPJESA-N 441.366 3.650 0 1 IHAF CCCOc1ccc([C@@]2(CCC(=O)OCC)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962896128 KIPFUTJRDJDOJW-GBXCKJPGSA-N 429.488 3.800 0 1 IHAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccoc4)nc13)C(=O)N2C 1857550444 AGYOSFDXQQUBHR-UHFFFAOYSA-N 435.461 3.894 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCC[C@@H](O)C[C@H](O)C=CC(=O)O1 2356875418 ZPZBRVXCZBYHPI-NQQQLTFYSA-N 428.610 3.783 0 1 IHAF Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2csnn2)o1 1378456 JIBTUUWWXARIFG-GOSISDBHSA-N 430.555 3.944 0 3 IHAF COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3OC)cc2c1 8772695 GVJKUALUBUTVOO-IBGZPJMESA-N 437.496 3.758 0 3 IHAF O=C(c1ccc2nccnc2c1)N1CCC[C@@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55088584 DTXRMQKYTADQJB-OAQYLSRUSA-N 435.959 3.710 0 3 IHAF CCOC(=O)CCCNC(=O)O[C@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1[C@H]2Cc1ccccc1 263590888 XNFKLSXKTVFCQP-LILXYRQWSA-N 428.573 3.930 0 3 IHAF CCCCCOc1ccccc1/C=C/C(=O)Nc1cccc2c1O[C@H](c1nnn[nH]1)CO2 28001391 WVDLRLOBRVVPMZ-SJFMBGHLSA-N 435.484 3.933 0 1 IHAF Cn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1 35997855 XEUMEVOKFRYTTM-UHFFFAOYSA-N 429.889 3.956 0 1 IHAF O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)NC(=O)c1ccc(Cl)cc1 100892164 RYOBLXRNTLNNIU-PMOLBWCYSA-N 426.900 3.971 0 1 IHAF O=C(OCC[18F])[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 101164159 RXBAZUHMGOEBGO-ZHWHGLDESA-N 428.276 3.829 0 1 IHAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709811 KADFVDIKMMANQA-MGPUTAFESA-N 431.483 3.970 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)ncc4[nH]3)c2)o1 586922657 BGHYYHYKENSCJZ-UHFFFAOYSA-N 437.403 3.563 0 1 IHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 586941137 OKVQRLNRBXYDHN-VOTSOKGWSA-N 441.738 3.773 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 586946259 IFGBXILXPQUPPD-GFCCVEGCSA-N 443.422 3.845 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2nc(C(F)(F)F)ncc2[nH]1 587001385 YNITXUOALZJWLR-UHFFFAOYSA-N 427.136 3.613 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2c1 587157594 AQFNXTPSWNTPLI-UHFFFAOYSA-N 435.484 3.958 0 1 IHAF CN(C)/C=C(\I)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572559 VXEXOVLALSQEBF-AWKHQRFVSA-N 437.233 3.560 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnc(C)nc3C)c(=O)c3ccccc23)c(O)c1 587667413 MOWDOAMPJJBRQL-UHFFFAOYSA-N 443.507 3.711 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587771409 SGZKZDWYNYRKEM-GIPWTMENSA-N 432.293 3.647 0 1 IHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2c[nH]c3ccccc23)N1 963184308 OTEBGXFAALNSHT-APWZRJJASA-N 438.789 3.767 0 1 IHAF COc1ccc2cc1Oc1cc(ccc1OC)CC[C@@H](N(CCO)CCO)CCCC2 1857608489 CRVKODSHAZKDMC-NRFANRHFSA-N 429.557 3.810 0 1 IHAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCC1 2356313077 PDXFAIVRSNOIAK-RDPSFJRHSA-N 428.481 3.753 0 1 IHAF COC(=O)[C@@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 2356320546 PSTABKZVTHLQRD-JUAUPNJSSA-N 442.552 3.664 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356471046 IZSOKVKTMKUCGT-WYLPYENVSA-N 448.644 3.735 0 1 IHAF CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@H](O)[C@H]1C 2356791597 ITANKBFQGQTKOH-MXKNPVTCSA-N 438.605 3.955 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1 12482146 BEMZEVDTRMOAHN-FDDCHVKYSA-N 427.545 3.795 0 3 IHAF O=C(N[C@H](c1ccccc1)c1cnccn1)C1CCN(CCCOc2ccccc2)CC1 61929278 RBQKIFQPKGNRMW-RUZDIDTESA-N 430.552 3.863 0 3 IHAF Cc1cccc(C)c1NC(=O)[C@H](c1ccnc2ccccc12)N1CCN(CCN(C)C)CC1 95599508 TYAJJRAGRLFXBW-SANMLTNESA-N 445.611 3.711 0 3 IHAF COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12 14951074 QYQFYCXVJNUNSF-RFWXGWTQSA-N 446.551 3.626 0 1 IHAF COc1ccc(CNC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OCC(=O)O)c(C)c3C2)cc1 25203720 FKDGPOLMANDKRE-VQIMIIECSA-N 425.525 3.833 0 1 IHAF biogenic O=C1NCc2c1cc1c(Br)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 28118450 QDFRESFLMAPHQG-UHFFFAOYSA-N 426.222 3.970 0 1 IHAF COc1cc(-n2cnc3cc(-c4cccnc4)sc3c2=O)ccc1OCCN1CCCC1 40567142 VYJJKOZBWCRJAE-UHFFFAOYSA-N 448.548 3.992 0 1 IHAF O=C1OC2(CCN(Cc3cccc(-c4ncc[nH]4)c3)CC2)CN1CCNCc1ccccc1 45302022 FMEKXBMQNNYAMQ-UHFFFAOYSA-N 445.567 3.653 0 1 IHAF CN1CCN(Cc2c3c(nc4ccc(Cl)cc24)-c2cc4ccccc4c(=O)n2C3)CC1 58576510 ZXENCASMQQNMDL-UHFFFAOYSA-N 430.939 3.979 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCCc3ccccc3F)ncnc21 82180689 AYHWVAVNKTXGHP-UHFFFAOYSA-N 449.486 3.720 0 1 IHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95679412 LMGPFIORXPPIGY-IXFSTUDKSA-N 445.604 3.641 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CN(CC2CC2)C1 95865521 HXXMQALMGHXRBG-XMMPIXPASA-N 449.570 3.839 0 1 IHAF CC(C)C[C@H]1COCCN1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103266251 SDYKMQKYPRJEJM-HAGHYFMRSA-N 440.588 3.824 0 1 IHAF O=C1COc2c(cccc2NC(=O)N[C@@H]2CC(CF)(CF)Oc3cc(Cl)ccc32)N1 144183363 LQKZENZHXLQYCB-OAHLLOKOSA-N 437.830 3.994 0 1 IHAF COc1cc(OC)cc(N(C[C@@H]2CCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204149504 SYQCXJZLWMRWKD-SFHVURJKSA-N 444.539 3.938 0 1 IHAF COc1ccc(C[C@H]2CCCN(c3ncnc4cc(N5CCOCC5)ccc34)C2)cc1OC 205122172 KIGDLEKWEAUAKV-HXUWFJFHSA-N 448.567 3.943 0 1 IHAF NC1=N[C@](CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C[C@@H](C(F)(F)F)O1 218670170 QAZFGWQKRSWCHW-WMLDXEAASA-N 430.789 3.818 0 1 IHAF CN1CCC(N2CC[C@H](NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)C2)CC1 299826661 DUSQDYXRHUJYHG-NRFANRHFSA-N 427.976 3.817 0 1 IHAF Cn1ccc(=Nc2ccc(Oc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 377407623 CLUUARKWBBQKBH-UHFFFAOYSA-N 429.520 3.994 0 1 IHAF COc1cc(OC)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587169726 ITZJALBADZHUJW-FQEVSTJZSA-N 441.484 3.787 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)ncc2[nH]1 587184190 PPBLDWQIXRYESZ-SNVBAGLBSA-N 443.086 3.568 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C[C@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)CC2=O 587478618 SOIPOCRHMGFVNI-DVECYGJZSA-N 435.480 3.821 0 1 IHAF CCN1C(=O)[C@@]2(NCCc3cnc4c(OC)cccc4c32)c2ccc(Br)cc21 963049000 AEKBCSGAINVRLK-JOCHJYFZSA-N 438.325 3.762 0 1 IHAF CCn1c2c(c(O)nc1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2 1772604325 RVYKPIDWJIKYLX-HXUWFJFHSA-N 431.492 3.852 0 1 IHAF COc1ccc2c(c1)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCN1CCOCC1 1772633827 FUUGQQOYCIDDSX-UHFFFAOYSA-N 437.584 3.681 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@]1(Cc2ccc(=N)[nH]c2)Cc2cc3ccc(=O)oc3cc2O1 2356727806 VIDIMBHLDPBDCX-VWLOTQADSA-N 434.492 3.805 0 1 IHAF COc1ccc(CN2C(=O)CCC[C@]2(C)c2nnnn2-c2c(C)cccc2C)cc1OC 203465264 GAQRYWXTDTVJGD-XMMPIXPASA-N 435.528 3.724 0 3 IHAF COC(=O)c1ccc(NCc2ccc(CNc3ccc(C(=O)OC)cc3O)cc2)c(O)c1 12403137 VPIKLTVHZNCPTN-UHFFFAOYSA-N 436.464 3.895 0 1 IHAF COc1cc(Cl)c(Cl)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)N=C2O 26647284 GIWWCFJNCWGLAP-UHFFFAOYSA-N 428.316 3.869 0 1 IHAF COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC 28381209 LGOKFFMHRVCNOX-STZQEDGTSA-N 436.460 3.571 0 1 IHAF COCCN(C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1 40899192 FAMYHPWZEGLNRZ-UHFFFAOYSA-N 431.540 3.799 0 1 IHAF OC1(c2cn(C[C@@H]3Cc4c([nH]c5ccccc45)CN3)nn2)c2ccccc2-c2ccccc21 64527103 HFLREVRVOAIRHL-KRWDZBQOSA-N 433.515 3.739 0 1 IHAF CC[C@@]1(O)CC[C@H]2[C@H]3C=C[C@]4(CCC[C@@H]1N24)[C@@H]1C(=C3)O/C(=C2/OC(=O)C(C)=C2OC)[C@H]1C 85532557 IBTINVNISWQTJB-SZZFYYQUSA-N 439.552 3.938 0 1 IHAF biogenic,in-vitro COCC(COC)n1cc(Br)nc(Nc2c(C)cc(OCF)cc2C)c1=O 95556123 DEUNBWHGEZKYSJ-UHFFFAOYSA-N 444.301 3.506 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1 95874834 NFGCDKGNBZIXOR-PFBJBMPXSA-N 444.579 3.577 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]12C 95918730 KRRVFCHKYIKQTQ-UWYJHYEASA-N 448.644 3.735 0 1 IHAF biogenic,in-vitro O=C(Nc1cnccn1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1 96258241 BYQUSZHLGHLHGK-UHFFFAOYSA-N 445.567 3.865 0 1 IHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2ccnc2)[C@@H]1c1ccccc1 100102609 XNOJGKLWPPRNCY-KIFXHHALSA-N 433.508 3.765 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4C)C[C@H]3C2)n1 167200383 AGHZTDJQLUCLEZ-KDURUIRLSA-N 431.515 3.811 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169290982 LLYKFTJDMLXUDK-PSAOTJSSSA-N 433.548 3.542 0 1 IHAF O=c1n(Cc2ccc(-c3ccc(F)c(CN4CCCCC4)n3)cc2)cc(O)n1CC(F)F 169729165 NLJQTQXYEPLXQP-UHFFFAOYSA-N 446.473 3.856 0 1 IHAF COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1c-2cnn1Cc1ccccc1 200022594 BUDICWLKCLEBBD-UHFFFAOYSA-N 431.517 3.933 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093028 LLYKFTJDMLXUDK-XTZVGLPDSA-N 433.548 3.542 0 1 IHAF Nc1ncccc1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587254284 QQZNHWMQLCGTGA-UHFFFAOYSA-N 447.442 3.951 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1N1CCN(C)CC1)[C@@H](C2)C3=O 587413709 PJTDWIDHZYOHRG-HTAPYJJXSA-N 443.341 3.698 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(-n2cnnn2)c1 587859828 MJCOSHWACNTIFA-UHFFFAOYSA-N 429.267 3.920 0 1 IHAF COc1cc(-c2cc(C(=O)O)c3c(OC)c(OC)c(OC)cc3n2)cc(OC)c1OC 653726158 MWGNDEUCKBMAJK-UHFFFAOYSA-N 429.425 3.652 0 1 IHAF CNC(=C[C@]1(c2cccnc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3)NC 961789666 UCXFMQLTSVMXAT-SANMLTNESA-N 449.599 3.757 0 1 IHAF COC(=O)Cn1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962673384 UPHDZGUNSWEQHD-JYFHCDHNSA-N 443.503 3.551 0 1 IHAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768318 QYEVKPALPWPZJI-REWPJTCUSA-N 442.437 3.882 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2cccc(Cl)c2)C[C@H]1O 2356316809 RDSHXPNGFVOPFW-BAMDZGJYSA-N 441.934 3.626 0 1 IHAF CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)o1 3446704 DECZXRHBRZYNDV-UHFFFAOYSA-N 447.520 3.593 0 3 IHAF CC(C)[C@H]1CN=C2N1C[C@@H](Cc1ccc(O)cc1)N2CCNC(=O)CCC1CCCCC1 13545633 LIZHCFXJVIDNIV-ISKFKSNPSA-N 440.632 3.792 0 3 IHAF CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@@H]2CCCCN2)c2ccccc21 13763999 XJBDPLQRSBIOLA-REWPJTCUSA-N 433.556 3.831 0 1 IHAF CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccc(OC)c(OC)c1 14083553 ITBPZZNHRABSGN-UHFFFAOYSA-N 440.525 3.916 0 1 IHAF COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1F 22926693 NUGTZYKAERTPBP-UHFFFAOYSA-N 442.531 3.511 0 1 IHAF CCC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1 28711528 NWAAWAINAAODTR-UHFFFAOYSA-N 428.260 3.688 0 1 IHAF COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCCCC1)CC2 29124014 MSIUIQPTOIOTPK-QFIPXVFZSA-N 442.943 3.844 0 1 IHAF Cn1c(=O)n(C2CCN(CCNC(=O)c3ccc4ccccc4c3)CC2)c2ccccc21 72135935 DPKWOVRHHIXSJU-UHFFFAOYSA-N 428.536 3.560 0 1 IHAF COCCN(C)[C@@H]1Cc2ccc(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)cc2NC1=O 169704998 OLPKNPZTKHTEEO-JXHRLWIKSA-N 436.556 3.586 0 1 IHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N[C@H]6CCNC6)cc5c4)n3c2)cn1 219116433 ZWTRPWOAUBBLGF-SFHVURJKSA-N 442.552 3.603 0 1 IHAF N#CCC1(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CCC(N2CC(F)C2)CC1 221040637 HUSUQTKIWPEOGP-UHFFFAOYSA-N 430.915 3.584 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N(C)C)CC3)cc12 226113012 DQKFBJJSUSQSFP-UHFFFAOYSA-N 426.467 3.694 0 1 IHAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 253664889 HDVDLEPVLVTECB-SMIHKQSGSA-N 429.520 3.977 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H]31)[C@@]2(C)O 255220028 IQDIERHFZVCNRZ-QSFCHUQLSA-N 429.645 3.886 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(Cl)c(Br)cnc3[nH]2)s1 587024400 YKNMECVYVXDCHB-UHFFFAOYSA-N 445.730 4.163 0 1 IHAF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(I)cnc2[nH]1 587109332 MJYPCMLZCUAVBE-UHFFFAOYSA-N 433.127 3.947 0 1 IHAF C[C@]1(c2ccc(C[C@H](N)C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341601 ZDNCYJLKJVEQEU-UWDQQESISA-N 435.451 3.760 0 1 IHAF CCOC(=O)CC[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345152 DYNQQMHVNQOPSA-GGAORHGYSA-N 430.428 3.837 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o1)O2 587409560 MLWPBZAWAFDXAM-NRFANRHFSA-N 426.494 3.794 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccn2)([C@@H](O)c2ccccn2)N1 587768431 CWBQEIFZVTVETF-UBWHGVKJSA-N 428.305 3.890 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587773771 KXZTWNGPCKRODH-XCLFUZPHSA-N 433.321 3.883 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587833954 JDWHMKWWOGARAK-XUSGNXJCSA-N 434.305 3.864 0 1 IHAF CC(C)(C)OC(=O)n1cccc1[C@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962648274 ZDYTVPLDGDVDIK-HOCLYGCPSA-N 426.391 3.858 0 1 IHAF CN1C(=O)C[C@H]2CN[C@H](c3c[nH]c4c(I)cccc34)c3cccc1c32 963021452 GCDZTWKRTQWSNH-WLRWDXFRSA-N 443.288 3.915 0 1 IHAF CCn1cc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cc(C)c1=O 1772644836 AVQDVTRCABHQLA-UHFFFAOYSA-N 441.579 3.993 0 1 IHAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@H](O)[C@@H](C)N3C=C[C@@H]2C1)CC(=O)O 2356775631 OXZVKVPDBITACL-RZPFRCQJSA-N 436.637 3.526 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040656 IJBWTHCAEIKGDB-OTPBECDQSA-N 446.954 3.703 0 1 IHAF CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)c(C)c2)n(CC)c1=O 13860284 LNMMIHALCZCLQS-UHFFFAOYSA-N 439.560 3.509 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]1[C@@H]2C 25206091 XLAGJGYXKBDIQM-VUZMCXFYSA-N 432.571 3.809 0 1 IHAF O=C(O)Cc1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40718634 UHOUISJDNQJLBA-AYAUWGRQSA-N 435.263 3.911 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2ccco2)C1 82198853 LQGYDDSDIIKHEY-WMZOPIPTSA-N 449.345 3.758 0 1 IHAF COCC1CCN(c2nc(N3CCN(C)CC3)nc3scc(-c4ccccc4)c23)CC1 146358006 KFEMQTBDGINOPR-UHFFFAOYSA-N 437.613 3.973 0 1 IHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@H](O)Cn2ccnc2)[C@H]1c1ccccc1 254134689 XNOJGKLWPPRNCY-BKULYWANSA-N 433.508 3.765 0 1 IHAF CN(C)C(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587004510 VMPJDWIBMGIXLH-LBPRGKRZSA-N 428.286 3.663 0 1 IHAF Cc1cc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144760 DPZIUQAXXTYICC-UHFFFAOYSA-N 425.441 3.690 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3cnccn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587342253 CXJDVKMWMQHYPE-JTJYXVOQSA-N 445.450 3.568 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cn2cncn2)(c2ccc(F)cc2F)N1 587724370 HKIXBOQRHFWBCV-WLRWDXFRSA-N 437.263 3.936 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(COc2ccccc2OCC(=O)O)N1 587789518 CKYBUYRNSHXZPS-ODXCJYRJSA-N 438.293 3.880 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2ccsc2CCN1Cc1cccn1C 962373470 MLAZPKXRWXRIPV-DEOSSOPVSA-N 438.549 3.795 0 1 IHAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ncccc23)cn1 1857594824 QUTNUPPIZCQZPI-UHFFFAOYSA-N 428.279 3.737 0 1 IHAF C=CC(=O)NCc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1 1857651237 CRSVKQFFZPGSSV-QGZVFWFLSA-N 431.536 3.612 0 1 IHAF O=C(N[C@@H]1CCCc2ccccc21)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 4790608 JGSKRMNGLCIZPG-LJQANCHMSA-N 431.517 3.607 0 1 IHAF CC1(C)CCc2cc([C@H]3CC(=O)c4c(O)cc(O)cc4O3)c3c(c2O1)OC(C)(C)[C@H](O)C3 13303781 ZAGCAZVMJBNNSU-UYAOXDASSA-N 440.492 3.982 0 1 IHAF biogenic CCCCCOC[C@@H](CO[P@](=O)(O)Oc1cccc(C[n+]2ccsc2)c1)OC 13454796 ONGNOZMUHZDIPD-IBGZPJMESA-O 430.483 3.802 0 1 IHAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(F)cc3)C1)CC2 13558933 LWPSPSIHFAFIMX-FQEVSTJZSA-N 442.531 3.775 0 1 IHAF COc1cc([C@@H](O)[C@@H]2C(=O)OC[C@@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC 28381193 LGOKFFMHRVCNOX-VLCRHTCISA-N 436.460 3.571 0 1 IHAF CC(=O)O[C@@H]1[C@@H](/C=C/c2ccccc2)O[C@H](C/C=C/[C@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 84154397 BZDVLYSISKBBJQ-BPLWFVDLSA-N 440.492 3.539 0 1 IHAF biogenic,in-vitro COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC 96271885 YXPZMXSVNGLVQP-UHFFFAOYSA-N 448.225 3.523 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccccc2C)cc1 100108676 XSJJKAVWGHVFMW-BRTYFSMRSA-N 434.561 3.799 0 1 IHAF COc1cc([C@@H]2CCNC[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 114009616 MZYQABZZBYYDNQ-AVRDEDQJSA-N 445.523 3.595 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc(Oc3ccccc3)cc2)n[nH]1 114078793 MUXCZCRVQFQAIS-UHFFFAOYSA-N 428.496 3.712 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 299883332 RDTPLGWALKAFEX-RBBKRZOGSA-N 433.508 3.737 0 1 IHAF CCCC(=O)N=S(NS(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 377843640 JPMNPILHPSZMQU-UHFFFAOYSA-N 426.174 3.990 0 1 IHAF COC(=O)c1cc2[nH]c(-c3ccccc3N(C)C(=O)c3ccccc3N)nc2cc1OC 587199037 XIEUSJFMPSHCJO-UHFFFAOYSA-N 430.464 3.884 0 1 IHAF CC1(C)OC(=O)C(c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)=C1N 587255521 QAQWCJWHMZQXRZ-UHFFFAOYSA-N 448.376 3.978 0 1 IHAF Nc1ccc(O)c2c1C(=O)c1c(N)ccc(O)c1C21CC(=O)c2ccc3c(c2O1)CCCC3 587507242 BKAMFAVMXXSOSV-UHFFFAOYSA-N 442.471 3.594 0 1 IHAF CCOc1cc(C=O)c(OCC)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1 587944863 HZFJYTYHIVXZKM-UHFFFAOYSA-N 430.461 3.557 0 1 IHAF CN1C(=O)C2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C[C@@H]1Cc1ccccc1 618017058 XATIOSXCVAROEQ-QHCPKHFHSA-N 433.600 3.523 0 1 IHAF CCc1nccn1Cc1cc(OC)c(=O)c2cn3c(cc1-2)-c1cc2c(cc1CC3)OCO2 1857586300 SXSZFOJIODVKDA-UHFFFAOYSA-N 429.476 3.721 0 1 IHAF O=C(/C=C/c1cc(Br)c(O)c(Br)c1)NC(=O)c1ccccc1 1857603391 ZHUQISKPXGBQPS-VOTSOKGWSA-N 425.076 3.887 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2cccc(Cl)c2)C[C@H]1O 2356316812 RDSHXPNGFVOPFW-JFJDKTSWSA-N 441.934 3.626 0 1 IHAF COc1ccc(CCCNC(=O)[C@@H]2Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1 61905495 QLNTWCXKKPPMHE-DEOSSOPVSA-N 445.519 3.768 0 3 IHAF O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCC1 95601304 WAHXUMHBQCGQPY-IBGZPJMESA-N 445.441 3.727 0 3 IHAF O=c1c2[nH]c(-c3ccccc3)cc2nc(O)n1CCN1CCN(c2ccccc2Cl)CC1 13641874 OTEUYQOEFVBSLN-UHFFFAOYSA-N 449.942 3.573 0 1 IHAF COC(=O)[C@H](CC(N)=O)NC(=O)/C=C/C(C)(C)C/C=C(\C)CC/C=C(\C)Br 28878812 GGBNNTHQGNWDGO-OEMRDNBMSA-N 443.382 3.517 0 1 IHAF COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1 38733042 KEPYHFKGGRLKPU-UHFFFAOYSA-N 441.597 3.758 0 1 IHAF CO[C@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 40423131 BMUGGYARYJXEJP-CLJLJLNGSA-N 442.471 3.949 0 1 IHAF O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21 43194098 HYCZAQRZEQWOCT-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF O=C(N[C@@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2cccs2)n1 82086046 DWHISGJUETYGHU-IBGZPJMESA-N 439.537 3.731 0 1 IHAF COc1ccc(-c2ccc(OC)c3c2[C@@H](NC(=O)C(F)(F)F)CC3=O)c(OC)c1OC 84635145 AHSWGDYQTMNWRW-LBPRGKRZSA-N 439.386 3.694 0 1 IHAF CCCc1sc(-c2cc(F)cc(OCCO)c2)nc1CSc1nc(N)cc(N)n1 96283902 ZTEMIKYCJWFAOB-UHFFFAOYSA-N 435.550 3.520 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccccc2C)cc1 100088805 XSJJKAVWGHVFMW-BSRHZMJTSA-N 434.561 3.799 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@@H]1CCC[C@@H](C2)N1 113222818 DKOBXVCFOQJIJE-JXFKEZNVSA-N 445.498 3.577 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1cccc(C(N)=O)c1 143249660 LPPDJPDAAGQAKZ-UHFFFAOYSA-N 432.411 3.921 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ncccn2)CCCN(C)C1 169335872 GCBVHMALPLYHIR-IBGZPJMESA-N 440.491 3.577 0 1 IHAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 169687872 SUOSUPJZEMHPGR-RTWAWAEBSA-N 434.448 3.546 0 1 IHAF O=C(c1cc(Cl)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2 226062309 JLGMMPSPWIPBJA-OWQGQXMQSA-N 427.867 3.527 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5c(cnn5-c5ccncc5)C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 473082467 IAINVOWNJORUDB-DMOQCNCNSA-N 447.579 3.742 0 1 IHAF CC(C)COc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586931795 KJGJSMWTRZLCDF-UHFFFAOYSA-N 442.335 3.871 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2cc1Br 586998453 KGBCTHFVLPRQIE-UHFFFAOYSA-N 428.242 3.596 0 1 IHAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cnc(C(F)(F)F)[nH]c-2n1 587000513 BUEVOILDOKSHIX-JTQLQIEISA-N 425.212 3.810 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3sc(Br)nc3C)[nH]c2c1 587014864 RXUTZPJVGIZGHT-UHFFFAOYSA-N 429.365 3.836 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3c(C(=O)OC)ccnc3[nH]2)c1 587050418 NKOBRCIVQOXPOU-FPLPWBNLSA-N 441.875 3.788 0 1 IHAF O=C(O)c1cccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12 587156894 ASUDNNXLPQJOET-UHFFFAOYSA-N 431.221 3.998 0 1 IHAF CCOC(=O)C(=O)C[C@]1(C23CC4CC(CC(C4)C2)C3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440270 FVZBVBDFZHPUEF-LRDUTTCMSA-N 438.520 3.920 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587519181 WKLUOWRRBUOFCN-UJAPCULTSA-N 441.524 3.840 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707039 SGLRGCHJRVHMGO-XYZCENFISA-N 448.258 3.929 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730684 XMDZZONCHZTXAF-PRWKNARSSA-N 438.268 3.903 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587758170 BRYUESYLZBDGDV-WLRWDXFRSA-N 427.314 3.528 0 1 IHAF COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 653688558 SNNZOWBZWLORDO-VWNXMTODSA-N 449.459 3.977 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1 653793002 NTVZDNLSNKSZAC-GOSISDBHSA-N 439.614 3.662 0 1 IHAF COc1ccc2c(c1OC)[C@]1(c3ccccc3C(=O)c3ccc(N)c(N)c31)N(C)[C@H](C)C2 962617865 CHVONTJLQRXMCE-PTFIGZPYSA-N 429.520 3.581 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@H]1CC(=O)O)N2C(=O)OC(C)(C)C 962708722 JEKMJJKFEDUMHO-FOMAEQEMSA-N 447.503 3.947 0 1 IHAF COc1ccc([C@@]2(c3ccc(OC(C)=O)cc3)NCCc3nc4ccccn4c32)cc1OC 962980199 CAZNIWNVEVGTDU-AREMUKBSSA-N 443.503 3.714 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@]1(c3ccccc3C2=O)c2c(F)cccc2C[C@H]2CCCN21 963104833 MGNXSTTYOAOZNM-WZQKQDCOSA-N 428.463 3.963 0 1 IHAF CC(C)C(=O)[C@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 2356566647 OOPLZEWRAYHKSF-ZDCUAFKJSA-N 446.628 3.785 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356617134 RYCUBFVMMAWZKH-SXVWIPIGSA-N 448.644 3.735 0 1 IHAF CC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@H](O)[C@@H](c2ccc(O)cc2)O3)O1 2356621605 JKWBRGNYYZJHPF-IODBPXAYSA-N 440.492 3.576 0 1 IHAF CCCc1nc(C)n2nc(NC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3786594 LCVCAYHJUFCPMU-UHFFFAOYSA-N 439.527 3.865 0 1 IHAF Cc1nc(Nc2cccc(Br)c2)c2cc(NCCN3CCOCC3)ncc2n1 21289366 YKLBZCPQLOXMBM-UHFFFAOYSA-N 443.349 3.583 0 1 IHAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC(F)(F)F)cc3)c2=O)CC1 25429880 YJDAMFYEVSXTSM-AEFFLSMTSA-N 447.501 3.927 0 1 IHAF biogenic CN1CCN=C1c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 28233794 GBDXFRGPUGGDMZ-UHFFFAOYSA-N 449.877 3.552 0 1 IHAF Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc12 43129905 MXYPBCYZALCSFW-INIZCTEOSA-N 436.537 3.783 0 1 IHAF CN(C)C[C@@H]1CCCN1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 45228306 PYIRTXRTDVNPNH-FQEVSTJZSA-N 436.531 3.905 0 1 IHAF COc1ccc([C@H]2SCC(=O)N2NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1 84688743 WYIZNRFTMAPZJL-HXUWFJFHSA-N 428.901 3.658 0 1 IHAF CCNC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709681 APVBTZHBHXQEEV-KXBFYZLASA-N 434.487 3.763 0 1 IHAF COC1=C[C@@H]2C(=O)[N+](c3ccc(C(=O)O)cc3)=C(/C=C/c3cccc([N+](=O)[O-])c3)N=C2C=C1 211617846 ZLXASDKCRPAANV-DVZTZUIZSA-O 444.423 3.746 0 1 IHAF in-vitro CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 223641807 OQOURUHLVDJRGF-FPOVZHCZSA-N 441.528 3.971 0 1 IHAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc(C(F)(F)F)cc3)n2)n[nH]1 261094146 FAWGFTNQNJRUMT-UHFFFAOYSA-N 433.438 3.815 0 1 IHAF CC(C)C1CCC(N2CC(NC(=O)CN=c3[nH]cnc4ccc(C(C)(F)F)cc34)C2)CC1 473162498 DDGRFRKRHPEXOC-UHFFFAOYSA-N 445.558 3.591 0 1 IHAF CN1CCN(c2ccc3nc(C[C@@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)CC1 587043178 QCEAOJSJVBBAPA-IBGZPJMESA-N 427.961 3.624 0 1 IHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(I)c2[nH]1 587193835 HDBLAUPQYGKWPJ-ZDUSSCGKSA-N 444.317 3.685 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587723568 BISNRLMGLKQZRF-XTZNXHDOSA-N 430.314 3.929 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587790965 DOCFECOCIUMADW-FKIZINRSSA-N 440.320 3.793 0 1 IHAF COc1cc([C@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc(Br)c1OC(F)F 962904070 BCEVCSYISXVQQN-DZGCQCFKSA-N 446.219 3.887 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978558 RUEQRYHZXBKSQA-AUUYWEPGSA-N 430.234 3.677 0 1 IHAF O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)NOCc1ccccc1 1857559676 LNQARMBGSVJROV-YBEGLDIGSA-N 436.411 3.990 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCOC)cc21 1857617957 VTSREWGNGLFAQE-UHFFFAOYSA-N 429.520 3.717 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCC[C@H](O)C[C@H](O)C=CC(=O)O1 2356875417 ZPZBRVXCZBYHPI-HPAIXVDQSA-N 428.610 3.783 0 1 IHAF CCC/C=C1/CCCO[C@@](C(=O)NCc2ccc(S(C)(=O)=O)cc2)(C(F)(F)F)C1 13828991 ATAUUUJDIYOBDC-RQYCBZRCSA-N 433.492 3.934 0 3 IHAF CC[C@@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(OC)c(OC)c1OC 775655 WRONXBBHANBFCO-HIFRSBDPSA-N 434.533 3.802 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NC2CCCCCC2)C[C@H]1C 2459339 ANADVBNFURHTNU-GFCCVEGCSA-N 429.380 3.748 0 1 IHAF O=C(OCc1ccncc1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 3942888 LIXPPXSXJKCWIR-QHCPKHFHSA-N 441.443 3.894 0 1 IHAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040777 GEYJZLNVFUKCOD-PBEJRMEISA-N 433.911 3.524 0 1 IHAF CC(=O)O[C@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 5848393 ROTFTJCCHAVTKC-GMAHTHKFSA-N 448.519 3.852 0 1 IHAF O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccn1)Nc1ccc(F)cc1 8661841 PEVWISYJIJPAKL-UHFFFAOYSA-N 426.498 3.771 0 1 IHAF Cc1cc(Cl)ccc1-n1nc(C)c([C@@H]2C=C[C@@H](NC(=O)CSCC(=O)O)C2)c1C 12603376 BQEGXLZVUREFFK-NVXWUHKLSA-N 433.961 3.797 0 1 IHAF biogenic COc1cnc(C[S@@](=O)c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c(C)c1OC 13452014 ROBZKKFPBNDEBB-LJAQVGFWSA-N 429.420 3.532 0 1 IHAF Cc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@@H]23)cc1 25433187 ANHXVWBPZGYADD-CUDHKJQZSA-N 438.509 3.709 0 1 IHAF biogenic CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 26664363 WGUUXNKDQWKRFB-KRWDZBQOSA-N 429.325 3.807 0 1 IHAF CC(C)[C@H]1C(=O)N=C2Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 26851551 KGQKTTUVOJAYFB-QFIPXVFZSA-N 426.561 3.785 0 1 IHAF O=C1CN2CCCC[C@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)c1cccs1 29217966 AACBHVPVFHVVFF-SFHVURJKSA-N 443.594 3.795 0 1 IHAF O=P(O)(O)C(O)(CCc1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O 35049973 QNXXRRXUOVLIQQ-UHFFFAOYSA-N 448.348 3.955 0 1 IHAF CCN(CC)C(=O)c1c(Cl)c2cccnc2n2c(C(=O)N(C(C)C)C(C)C)nnc12 40955935 CTWGFPQMMMONBH-UHFFFAOYSA-N 430.940 3.672 0 1 IHAF CCCc1[nH]c(=O)c(-c2csc(CS(=O)(=O)c3ccccc3)n2)cc1C(=O)OCC 45245380 PXUGMWMLQCLZNB-UHFFFAOYSA-N 446.550 3.602 0 1 IHAF CN1C(=N)N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3)c2)C1=O 64528033 GJPKWGPOGSMNOD-OAQYLSRUSA-N 426.398 3.887 0 1 IHAF CCN1CCN(c2nc(NCCc3ccc(F)cc3)c3cc(OC)c(OC)cc3n2)CC1 82131112 RCOGJFHKSUVNHX-UHFFFAOYSA-N 439.535 3.583 0 1 IHAF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc(C)c2)C1 82145514 OXGVUNRKOGUZMF-PZJWPPBQSA-N 449.599 3.771 0 1 IHAF COc1ccc(-c2nc3c(NCCCNC(=O)C4CC4)c(Br)cnc3[nH]2)cc1 84603770 GFHRPONHRZBFNC-UHFFFAOYSA-N 444.333 3.724 0 1 IHAF CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1 84604664 HREXSEDWNZLPCX-UHFFFAOYSA-N 447.501 3.731 0 1 IHAF Cc1ccccc1N1CCN(C[C@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1 84711322 LWLQRZIVDVWBMW-DEOSSOPVSA-N 430.548 3.788 0 1 IHAF C[C@@H](Oc1c[nH]c(=O)c(C(=O)Nc2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl 96258138 ZBUYZNKUGGOHTR-SECBINFHSA-N 425.247 3.947 0 1 IHAF COc1cccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)c1 103230281 UDARSAUCQQTFHX-UHFFFAOYSA-N 440.503 3.859 0 1 IHAF Cc1ccnc(-c2cc(F)ccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 116828382 MFTJXKAKQSSBCO-OALUTQOASA-N 431.515 3.811 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936923 FYRLHXNMINIDCB-INBFRUSRSA-N 448.644 3.735 0 1 IHAF endogenous,in-man C/C=C(/C)C(=O)OCC1=CCC[C@@H]2[C@@]1(C(=O)O)CC[C@@H](C)[C@@]2(C)CCC1=CC(=O)O[C@H]1O 140092387 CAZJARHTQMIAOX-KGQISJQYSA-N 446.540 3.921 0 1 IHAF Cc1ccc(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c(-n2cncn2)n1 169255010 PBHABSPOZARAGR-UHFFFAOYSA-N 425.500 3.782 0 1 IHAF O=C(c1nn2c(C(F)(F)F)cc(C3CC3)cc2c1Cl)N1CCC2(CC1)OCCO2 169345992 GNZCNKFGHXQYEK-UHFFFAOYSA-N 429.826 3.863 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn(C)c4cnccc34)c2)c2cncnc21 169707977 MEWRRVOJBVEKAS-UHFFFAOYSA-N 439.479 3.777 0 1 IHAF CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2cccc(O[C@H]3CCOC3)c2)ncc1F 221306060 OEJURYNTRKBMFI-UCLAIMLFSA-N 430.480 3.938 0 1 IHAF CC1(C)OC(=O)C=C[C@]2(C)O[C@@](O)(CC3=CCC[C@]45C[C@]34[C@H](O)O[C@H]5c3ccoc3)C[C@H]12 238735356 ZBPMBABKCASYAK-FWGAYJNBSA-N 442.508 3.532 0 1 IHAF C[C@@H]1CC[C@@H]2N(C[C@H]3[C@@H]4C[C@H]5[C@@H](C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]56C)[C@@H]4CC[C@H]3[C@]2(C)O)C1 255220293 IUKLSMSEHKDIIP-XAHCUBLRSA-N 431.661 3.678 0 1 IHAF CC(=O)N[C@H](Cc1nc2cc(Br)cnc2[nH]1)c1ccc(Br)cc1 586986078 VLFWLXKRPIZLOK-CYBMUJFWSA-N 438.123 3.903 0 1 IHAF O=S(=O)(c1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1)N1CCOCC1 587074697 VMSWIMJWCOLQHO-UHFFFAOYSA-N 431.945 3.512 0 1 IHAF COc1nccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587107890 FHQXBXDCQVBSMA-ZDUSSCGKSA-N 426.420 3.511 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2ccc(CCO)cc2[nH]1 587108347 JCXPMVAEXSEEKO-KRWDZBQOSA-N 439.459 3.642 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(OC)n(-c4ccccc4F)n3)[nH]c2c1 587157162 WXWJURJTNJBTNM-UHFFFAOYSA-N 443.504 3.642 0 1 IHAF CCOC(=O)C[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345607 GAWFAIJSWHTTJE-MEKIYTOJSA-N 444.455 3.781 0 1 IHAF COC(=O)CCCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587348477 XNXWZRCJXBYCGP-QFIPXVFZSA-N 427.472 3.678 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351159 IEXBZLWWJXZHCV-QPPBQGQZSA-N 438.407 3.901 0 1 IHAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3C(=O)C[C@]12C 587562279 USZSBUWDSAPKON-BEPALZKQSA-N 449.551 3.778 0 1 IHAF C[C@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584485 ALXWLWLBQDPAGM-NBGIEHNGSA-N 443.411 3.809 0 1 IHAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2ccc(-c3cccc(F)c3)c(F)c2)c1OC 587943587 JTWJMMLVQSZAIU-UHFFFAOYSA-N 445.418 3.869 0 1 IHAF COC(=O)c1ccc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 962618967 GKVYWTJOCLMIDQ-QFBILLFUSA-N 443.452 3.605 0 1 IHAF COCOCCOc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cc1 1857544992 AWIKNYBCPAGPHK-NRFANRHFSA-N 440.569 3.940 0 1 IHAF Cc1c(C(=O)N2CCC(c3cccc4[nH]ccc34)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857581245 KDNJJJOHWODQHW-UHFFFAOYSA-N 442.523 3.666 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@H]2[C@@H]1C 2356313494 BZEFESROWBFQRN-DKQFKVLFSA-N 435.008 3.920 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C=C2[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H](C)CC[C@@]2(C)[C@@]1(C)O 2356395237 NQANRPPWFHFUBN-PGDWPUPASA-N 444.524 3.620 0 1 IHAF CC(C)=CCc1c2c(c(O)c3c1OC[C@H](c1ccc(O)cc1O)C3=O)C[C@@H](O)C(C)(C)O2 2356724910 CXKZVOKMAUHIPN-IEBWSBKVSA-N 440.492 3.745 0 1 IHAF O=C(c1ccoc1)N1CCN(c2cc(-c3ccco3)nc3cc(-c4ccco4)nn23)CC1 95566473 LCQSVUGAWZQKGZ-UHFFFAOYSA-N 429.436 3.805 0 3 IHAF CC1CCN(c2ccc(C(=O)O)cc2NS(=O)(=O)c2cccc3cccnc23)CC1 201458486 BSCGSJZXMWJSSG-UHFFFAOYSA-N 425.510 3.970 0 3 IHAF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(C)cc3)C1)CC2 13558939 BGISCTXGJOCZFN-NRFANRHFSA-N 438.568 3.944 0 1 IHAF O=C(O)C[C@@H](NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1 36269310 OCNALRIBAIFGLP-HSZRJFAPSA-N 443.503 3.530 0 1 IHAF in-vivo Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)s1 40526525 BRWWXLQYJXSGDB-UHFFFAOYSA-N 427.507 3.521 0 1 IHAF CN1CCN(c2nc(-c3ccccc3)nc3ccc(I)cc23)CC1 64446537 HQGBCIVRNNJBCW-UHFFFAOYSA-N 430.293 3.653 0 1 IHAF Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c(Cl)c1Cl 73391238 DCZRFEDKJFMNBE-UHFFFAOYSA-N 431.707 3.775 0 1 IHAF CSCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NCC(F)(F)F 82195495 HPMZKAKGGDPURJ-AWEZNQCLSA-N 446.520 3.981 0 1 IHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccccc1)C3 82196091 MJUJONWZEQZESH-UHFFFAOYSA-N 432.446 3.684 0 1 IHAF COCON1C(=O)/C(=C/c2cccc(F)c2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O 84729240 BULLHXALTORQHM-ODLJZMMESA-N 426.488 3.988 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 88260915 OLGIDFUWOQKOEG-BJKOFHAPSA-N 430.589 3.688 0 1 IHAF COc1cccc(CN2CC3(CN(CC4CC4)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95865647 LMUYUXGNYWRAEG-DEOSSOPVSA-N 447.579 3.698 0 1 IHAF COC(=O)[C@@](CC1=CC[C@@H]2C[C@@H]1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F 100121804 KRNSZNGJVDXPDI-SIXWZSSISA-N 431.476 3.822 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)[C@@H](O)C1 120651515 GDFVLFBHNREYBP-GNXYIFFOSA-N 448.644 3.735 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2 143220226 ZXTACDMTFOPNEB-RPBOFIJWSA-N 442.625 3.742 0 1 IHAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccc(F)cc2O1 143652556 ZFTDEDLDACKTTE-GOSISDBHSA-N 428.464 3.589 0 1 IHAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(Cl)cc1F 198915568 IHQRXKJHRXSHBS-UHFFFAOYSA-N 425.894 3.865 0 1 IHAF CN(Cc1nc2cc(Br)cc(Cl)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587171017 WDHNKGJHVVEYJE-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587415022 XTKKYCQUCXOFMY-LOSJGSFVSA-N 447.443 3.718 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587725894 SMUDXIFIVZLABR-XTZNXHDOSA-N 430.314 3.929 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C)N2C(=O)CCC2=O)N1 587763365 YDGREUCMFQUWMV-XDEPDNQISA-N 445.332 3.904 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccn2)([C@H](O)c2ccccn2)N1 587768428 CWBQEIFZVTVETF-PZVFOTJXSA-N 428.305 3.890 0 1 IHAF CC(C)(C)OC(=O)N[C@H]([C@@H]1CCCOC1)[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962705819 FHMRQFUHBOCQQA-BZZMCLGOSA-N 442.478 3.693 0 1 IHAF Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1OS(N)(=O)=O 1772598436 HIRXKPDLVDIEOR-UHFFFAOYSA-N 425.434 3.521 0 1 IHAF CNC(=O)c1ccc(Nc2nc(O)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1 1772645966 CCEPXIGPHKXLLV-UHFFFAOYSA-N 444.451 3.892 0 1 IHAF CN1CCN(c2nc3cc(F)ccc3c(=O)n2-c2ccc(C(F)(F)F)cc2)CC12CC2 1857587654 HJSNEPVIGDFNDX-UHFFFAOYSA-N 432.421 3.828 0 1 IHAF CCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCCC2)cc1 1911583610 VEGWPNQJDLCZQJ-QFIPXVFZSA-N 438.524 3.515 0 1 IHAF CC(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288791 LBFZXJOVGHKHTR-BURNTYAHSA-N 437.506 3.699 0 1 IHAF CN(C)[C]1C=CC(c2noc([C@@H]3CCCN3Cc3cccc(OC(F)(F)F)c3)n2)=CN1 2356316783 PCBPRQLTVUISQQ-KRWDZBQOSA-N 434.442 3.857 0 1 IHAF CC(C)[C@]12CC[C@]3(C)[C@@](O)(CC[C@@]4(C)Oc5cc(O)c6c(c5C[C@@]34O1)C[C@@H](C)OC6=O)O2 2356815170 CPIMWFAGEZLRFK-MJGNFUSESA-N 444.524 3.608 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(OC)c(OC)c1OC 775656 WRONXBBHANBFCO-ZFWWWQNUSA-N 434.533 3.802 0 1 IHAF Cc1ccc(-n2nc3c(N4CCC[C@@H](C(=O)N5CCCCC5)C4)nnc(C)c3c2C)cc1 9224391 KWBVIKWUTJKNCK-HXUWFJFHSA-N 432.572 3.970 0 1 IHAF CCOC(=O)/C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 13861824 GSAMPEADMMYOLW-VOTSOKGWSA-N 442.273 3.589 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(F)c3)CC1=O)C2 28649128 JTCZZORYYYNXBA-SANMLTNESA-N 437.603 3.912 0 1 IHAF O=c1c2c(C(F)(F)F)nccc2nc(-c2ncccc2O)n1CCc1ccccc1F 43067652 MHMQOZIMBAXTTC-UHFFFAOYSA-N 430.361 3.960 0 1 IHAF Cc1c2c(n3c1CCCN1CCC[C@@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 66156802 WQTXERXALASGRT-GOSISDBHSA-N 434.584 3.862 0 1 IHAF in-vitro CN(C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2[nH]ncc2c1 66251454 QUNYYWCMQDEBCS-UHFFFAOYSA-N 428.562 3.857 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4F)CC3)nc2N1 71316145 NLAPYFUIFIHYFO-UHFFFAOYSA-N 432.927 3.740 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCCCCN(C)C)co2)cc1 82072249 UNMINBPDABVUAP-UHFFFAOYSA-N 445.560 3.916 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 82123410 GEOMINBWFXSCOW-DCNYLISJSA-N 444.524 3.631 0 1 IHAF endogenous,in-man CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 82145655 ONHNLKOPMHOOES-ZVDOUQERSA-N 449.599 3.804 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(N1CCCCC1)c1sccc12 95594367 AQHXUSOAMFAKPQ-UHFFFAOYSA-N 433.946 3.816 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3C)cc1 95878663 UVWXPOHQQITWBC-NQHRYMMQSA-N 447.579 3.556 0 1 IHAF O=C(NCc1ccc(F)c(F)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103303095 WYPSTIZOCCDRJV-UHFFFAOYSA-N 431.349 3.601 0 1 IHAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2n1C 224725984 RETFDKWPEZWMOF-RUZDIDTESA-N 442.475 3.601 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]32C)cn1 253640125 VYIGMHGPPXZYPW-QDQHVZQESA-N 443.551 3.714 0 1 IHAF CCOC(=O)c1sc2ccc(N)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1 299867544 QGBPVSHFSVEPPQ-UHFFFAOYSA-N 430.482 3.938 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)[C@@H]1c1ccc(F)cc1 587344340 NMOLEOIUWFYFBL-SYVJQLTCSA-N 447.462 3.846 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)CC2=O 587492354 OFQYHYCXFLANGC-SLGOVJDISA-N 446.521 3.567 0 1 IHAF COc1ccccc1CNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572464 PNMFGEMQNFSKFP-RCZVLFRGSA-N 433.460 3.828 0 1 IHAF COC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579571 OUJSPKQVOFICAM-BWKNWUBXSA-N 447.443 3.928 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587833027 DTNZLHZUIVRYQS-BIBXISHDSA-N 436.277 3.658 0 1 IHAF O=C(O)c1cccnc1SC[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962911148 YOHFFPYPQAWLLY-FDDCHVKYSA-N 438.480 3.554 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cccn3c(Br)cnc23)N1 962970396 GUVOSIHSDYYRQT-NHYWBVRUSA-N 442.647 3.717 0 1 IHAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963033169 QBCXQMOMHPAZLR-WAIKUNEKSA-N 437.540 3.863 0 1 IHAF CN(C)c1nc([C@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)n1-c1ccc(F)cc1 963034142 XTRDVTDRJZPLMC-RBZFPXEDSA-N 439.922 3.874 0 1 IHAF C[C@@]1(Cc2nc(-c3ccc(Br)cc3)no2)NCCc2c(C(=O)O)cccc21 963130220 IUFJFEJMDHFIGY-FQEVSTJZSA-N 428.286 3.801 0 1 IHAF COc1ccc(C(=O)Oc2ccc([C@H]3NCCc4ccc(O)cc43)cc2OC)cc1OC 963352950 NSIPHXZGNZZXRZ-XMMPIXPASA-N 435.476 3.872 0 1 IHAF C[C@@]1(Nc2ncc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772590141 UGCBWTSZNUXSMP-MGPUTAFESA-N 443.433 3.501 0 1 IHAF CCC(CC)CN=c1c(C(N)=O)c[nH]c2ccc(-c3ccc(CS(C)(=O)=O)cc3)cc12 1857579935 ATUPPYCMPHBNGW-UHFFFAOYSA-N 439.581 3.815 0 1 IHAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@](C)(CO)[C@H]2[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@@]13C 2356633313 UDEJNZCSLUXJAS-ZECRMHJNSA-N 432.557 3.622 0 1 IHAF COc1ccccc1CNS(=O)(=O)c1ccc(N2CCCC2)cc1Br 61944709 WPOTUYVDNBPQKZ-UHFFFAOYSA-N 425.348 3.536 0 3 IHAF C[C@H](C(=O)NCc1ccccc1Cl)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 9276584 LPZUYXNACNCWFW-MRXNPFEDSA-N 445.972 3.957 0 1 IHAF CCCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3ccccn3)c(CC)c2n1 14955543 ZXUXLNXJLINUPY-UHFFFAOYSA-N 446.511 3.981 0 1 IHAF CCOc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 22926648 GBKUWJAZZOWJFE-UHFFFAOYSA-N 438.568 3.762 0 1 IHAF CC(C)(CCCCF)[C@H](O)/C=C/[C@H]1COC(=O)N1CCSc1nc(C(=O)O)cs1 59784244 WYMHORLLZUTSGD-XPKDBEDXSA-N 446.566 3.837 0 1 IHAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(Nc2ccccc2)n1 82085761 XWWJOIMOQIOSNF-UHFFFAOYSA-N 445.633 3.977 0 1 IHAF Cc1cc(N)nc(CCc2cc(CCc3cc(C)cc(N)n3)cc(N3CCN(C)CC3)c2)c1 95580930 PRWXJDNYQGFJKM-UHFFFAOYSA-N 444.627 3.580 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866036 NXZSCEHJNMFMKS-LSQMVHIFSA-N 445.494 3.696 0 1 IHAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893389 KLGALKBSQXSOAD-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([C@H]5CCCN5)CC4)cc3)cc2C1 96284382 OBWFOTDCVMCZMZ-RUZDIDTESA-N 446.595 3.879 0 1 IHAF C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN 137884290 RZLHXVSQWOPUOD-UHFFFAOYSA-N 446.280 3.737 0 1 IHAF C[C@H]1CN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C[C@@H](C)N1 169706657 LFADUIRQONUDKK-IYBDPMFKSA-N 443.559 3.815 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3CCN(CC(=O)N(C)C)CC3)cc12 226063442 NUBIHPPWKVQBDL-UHFFFAOYSA-N 428.483 3.784 0 1 IHAF CC1(C)COC(=O)C=CC=CCCCCCCCOC(=O)[C@H]2CCCCN2C(=O)C1=O 253635171 CEQYRHXUFZDITL-LJQANCHMSA-N 433.545 3.516 0 1 IHAF CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1 253853694 PNNRKONAXBDINP-SAABIXHNSA-N 425.558 3.893 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@](O)(CO)CO2 257470147 LAJZFNUUUUJYJR-UJFXZGNJSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCCc3cc(Cl)ccc32)CC1 261150519 OVIBOTHGBXEHIG-IRJFHVNHSA-N 428.042 3.569 0 1 IHAF COc1ccccc1COC(=O)c1cnn2c1[nH][n+](=O)c1ccc(Oc3ccccc3)cc12 377815845 DFFWKHICDYZRJS-UHFFFAOYSA-O 443.439 3.888 0 1 IHAF CCN1C/C(=C\c2ccc(OC)cc2)C2=NN(C(N)=S)[C@@H](c3ccc(OC)cc3)[C@@H]2C1 473135754 KJQAMVFGPHEOBU-AFTIPQHOSA-N 436.581 3.695 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)c(F)cc3[nH]2)c1 586951706 VTABBGGMEIOZEM-UHFFFAOYSA-N 428.258 3.711 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCO4)C[C@H]2CCCC[C@H]21 586962077 ULOYDBRUORZSMY-ZMYBRWDISA-N 425.510 3.986 0 1 IHAF O=S(=O)(c1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1)N1CCOCC1 587073286 ASHLVLLSOBRJOE-UHFFFAOYSA-N 431.945 3.707 0 1 IHAF CCOC(=O)[C@]1(c2c(F)cccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424760 UIVVJPRWSIFBAD-ODXCJYRJSA-N 435.245 3.803 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cnc4[nH]cc(I)c4c1)[C@@H](C2)C3=O 587426290 AYTAVINRIHEXQN-YVEFUNNKSA-N 432.217 3.665 0 1 IHAF Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532638 REWQFQVKUVFVRR-KDOFPFPSSA-N 434.945 3.790 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587994 QWOSBOCCSOGFDK-CPJSRVTESA-N 447.443 3.863 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cc(C)n(C)n3)c(=O)c3ccccc23)cc1OCC 587669638 LJZNBHADBTZCMW-UHFFFAOYSA-N 432.480 3.591 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)/C=C/C(=O)O)cc2)N1 587745139 VGRCVCIPSIWNOD-JXWRXHNRSA-N 447.304 3.965 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587765615 KPMCDOWHNMIZBM-ZUOKHONESA-N 433.321 3.684 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cc1cc(O)nc(S)n1 587861398 OTFWDTHGADMJFX-UHFFFAOYSA-N 425.297 3.923 0 1 IHAF O=C(N[C@@H](Cc1cnc[nH]1)C(=O)n1nc2cc1Oc1ccc(F)cc1-2)OCc1ccccc1 587876680 VLERIVLDDZCFGH-IBGZPJMESA-N 447.426 3.696 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@H]1CC(=O)O)N2C(=O)OC(C)(C)C 962708736 JEKMJJKFEDUMHO-XXEARWCOSA-N 447.503 3.947 0 1 IHAF CCOc1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)cc1I 962913218 BONWUYRZQOMIRL-GOSISDBHSA-N 425.314 3.782 0 1 IHAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12CCCSC2 963072065 YTNPURMJTNIQLO-BSRJHKFKSA-N 446.569 3.888 0 1 IHAF CCCC[C@@]1(CC2OCCO2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963150021 PUIYXNLACJNLGC-JLTOFOAXSA-N 426.535 3.538 0 1 IHAF COc1ccc2c(c1)C[C@@]1(CO2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184524 PKLRLZCRCRTVNM-LIRRHRJNSA-N 427.806 3.797 0 1 IHAF CC(C)N1CCC(N2CCN(Cc3cnc(-c4ccccc4Cl)o3)C[C@H]2CCO)CC1 1772580068 PYGYSSWMMPISBT-HXUWFJFHSA-N 447.023 3.736 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccccn1)C3 1772641089 TZXLKUSDUOUDLY-QGZVFWFLSA-N 432.549 3.557 0 1 IHAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2cccnc2)c1 1857569190 RFDDHROSHMFVOD-PKTZIBPZSA-N 437.503 3.767 0 1 IHAF N=c1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cc(F)ccc3F)CC2)[nH][nH]1 1911584008 ASVZQYIAFUSIAY-UHFFFAOYSA-N 446.933 3.863 0 1 IHAF CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CC[C@@]1(C)C(C)=CCC[C@@H]1C 2356420417 ZWSGURSNDHDWDQ-REWPJTCUSA-N 439.666 3.692 0 1 IHAF COc1cc([C@@H]2OC[C@]3(C)[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@@]23C)cc(OC)c1O 2356557005 WMBGFAAYQOSHMX-NEWJYFPISA-N 446.496 3.988 0 1 IHAF COc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc1 61930750 XOZPAMLXDNHJBU-SFHVURJKSA-N 437.471 3.772 0 3 IHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC3=CCCCC3)c21 2456153 RYYJCJKMLSPIJT-UHFFFAOYSA-N 427.364 3.527 0 1 IHAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 3811831 CPVZPPFHQBIJNB-KRWDZBQOSA-N 427.932 3.701 0 1 IHAF investigational CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3934872 SOAAQDRMUAREJG-OQZFKKCVSA-N 438.605 3.860 0 1 IHAF CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(OC)cc2)CC1 28356551 LYARRVJKSUTTGW-UHFFFAOYSA-N 433.526 3.625 0 1 IHAF CCN(CC)C[C@@H]1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29410255 PUSTYBALGDQEMM-IBGZPJMESA-N 435.572 3.898 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc([C@H](N)CC(=O)O)cc2)n1)c1ccc2ccccc2c1 40406398 LOCFHKGLFJWAJO-JLTOFOAXSA-N 428.496 3.922 0 1 IHAF COc1cc2nc(N3CCSCC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119635 BKVZRHBCNRBMBO-UHFFFAOYSA-N 440.525 3.541 0 1 IHAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)C)[C@@H](C2)N(C)CC[C@@]315 100825043 DGCJDEPVSXDXCG-NIPMMVQPSA-N 427.585 3.547 0 1 IHAF CO[C@@]12CC[C@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@H]2O5 100825054 APFIBTMKZJWVHH-QPVPMOFXSA-N 427.585 3.634 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](Cc1nnn[nH]1)(C3)C2 101095888 YBVGWBXXKAHRFL-OEXQJKPLSA-N 429.952 3.564 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](OC)CC1 101464529 MUZNLZVOKJVBPC-HDJSIYSDSA-N 445.516 3.770 0 1 IHAF CCN(CC)CCNC(=O)c1ccc(Nc2nccc(Nc3cc(C4CC4)n[nH]3)n2)cc1 139643871 XDKKKDMXKLUDAR-UHFFFAOYSA-N 434.548 3.636 0 1 IHAF N[C@@H]1C[C@@H](CF)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706497 WROQCXULSBZMCN-QWHCGFSZSA-N 447.486 3.859 0 1 IHAF Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F 221379581 JCJBIPHZBOCKEU-CPUCHLNUSA-N 447.511 3.760 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3c(F)cc(F)cc3F)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226064887 MNUABFIQHIGOTK-PJZBOPKMSA-N 429.320 3.689 0 1 IHAF CCOC(=O)c1c(C)nc(=NCCC[C@@H](C)Nc2cc(OC)cc3cccnc23)[nH]c1C 473117306 YKSBCLJZWJBYNL-OAHLLOKOSA-N 437.544 3.942 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1OC 586977198 YXGAXJAKVODVTL-ZDUSSCGKSA-N 434.187 3.947 0 1 IHAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(I)cnc2[nH]1 587117553 UICWLHJIYNFBKY-UHFFFAOYSA-N 427.555 3.635 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587706204 PBGZWHMOWQZCKW-JDNHERCYSA-N 434.231 3.621 0 1 IHAF Cc1c(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587718649 JGVLHEBMORRKLR-YYSFKGJASA-N 430.268 3.898 0 1 IHAF CCOc1c(OC)cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962632117 GNFOPHGYZYNOAU-BWKNWUBXSA-N 436.508 3.839 0 1 IHAF CCOC(=O)C[C@@]1(c2ccsc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713529 UWGXRUULQOWMNJ-YJBOKZPZSA-N 431.407 3.702 0 1 IHAF CC(C)Nc1nc(Nc2ccc3c(c2)OCCO3)nc(Nc2ccc3c(c2)OCCO3)n1 1772657906 JOPIARUSZDUAQE-UHFFFAOYSA-N 436.472 3.722 0 1 IHAF CN(C)S(=O)(=O)c1ccc(Nc2nc3ccccc3c(=NCc3ccccc3)[nH]2)cc1 1857568364 HBSPIMHFSUQIKD-UHFFFAOYSA-N 433.537 3.658 0 1 IHAF Cc1cccc2c1cc(C(=O)NCC1CCC(C(=N)N)CC1)n2Cc1cccc(C(=N)N)c1 3831873 QGKWCKKJDSPQBN-UHFFFAOYSA-N 444.583 3.754 0 1 IHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040666 RGRNYZGLBPMQFL-XRODADMRSA-N 431.536 3.885 0 1 IHAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)c2cc1OC 13474773 GOVBQSNETQQWLT-UHFFFAOYSA-N 427.892 3.655 0 1 IHAF CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 27556760 NELOUQYBAFEMQO-FQEVSTJZSA-N 437.883 3.776 0 1 IHAF COc1ccc(C(=O)Nc2cccc3c2N(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1 40576185 UPLLOWNVFYHXFL-UHFFFAOYSA-N 438.505 3.708 0 1 IHAF Cc1ccccc1OCCCCN(C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 49000139 BBXQNKGWZJNUKH-QHCPKHFHSA-N 430.499 3.544 0 1 IHAF O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCN[C@@H](CO)C1 64526697 XETRMXLOEGTCKH-LJQANCHMSA-N 427.504 3.829 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069334 CCCDZMAOCFSYFK-HXUWFJFHSA-N 427.545 3.825 0 1 IHAF CNc1ccc(-c2cc(C3CCN(S(C)(=O)=O)CC3)nn2-c2ccccc2OC)cc1 84668817 MRRLTKVCBFNERE-UHFFFAOYSA-N 440.569 3.729 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(Cc5ccc(F)cc5)C[C@H]34)cc2)cc1 95798129 NXIYWKQBZDHEIP-SLQPCKNISA-N 446.522 3.672 0 1 IHAF Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)nc32)cccc1C(F)(F)F 96284526 DQFJQMDNPRZOAO-UHFFFAOYSA-N 434.418 3.650 0 1 IHAF CC(C)C[C@H]1CN(C(=O)c2cc(-c3ccc(N(C)C)cc3)on2)[C@@H](CC(C)C)C(=O)N1 103265339 FXNYFMJDJWQKQN-RXVVDRJESA-N 426.561 3.809 0 1 IHAF CC(C)=CCc1c(O)c(CCC(C)(C)O)cc2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O 103268569 XUQGFRBMGZLEFD-XZOQPEGZSA-N 426.509 3.987 0 1 IHAF Cc1ccc(-c2cnc3[nH]ccc3n2)c(N[C@@H]2CCCN(S(=O)(=O)CC(C)(C)C)C2)n1 169700174 QUTDVGIAVRPCRG-MRXNPFEDSA-N 442.589 3.581 0 1 IHAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3ccccc3C(F)(F)F)c2)c2cncnc21 169707720 YHBDHWVQZOKVQH-UHFFFAOYSA-N 439.397 3.794 0 1 IHAF COc1cccc([C@H]2CCc3cc(Oc4ncc(C(=O)NCCO)s4)ccc3O2)c1F 169710753 UKIZAAHNYTZERW-QGZVFWFLSA-N 444.484 3.872 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccccc4)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195366686 LLYKFTJDMLXUDK-NFSSHYOZSA-N 433.548 3.542 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639038 UXRPJOLTEOYLAV-ONXPUHLPSA-N 443.543 3.823 0 1 IHAF C[S@](=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)C5CC5)c4)nn23)cc1 299819649 AZOMJHJHJUYVCE-LJAQVGFWSA-N 437.546 3.737 0 1 IHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cnc(Cl)[nH]c-3n2)CC1 586954673 MTGVPSTYIXYYSP-UHFFFAOYSA-N 427.917 3.679 0 1 IHAF O=C(Nc1nc(Cc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cs1)c1cccc(O)c1 587020139 YFGIAXYFKZDHPE-UHFFFAOYSA-N 430.392 3.890 0 1 IHAF COC(=O)[C@@]1(CCc2cc3c4c(cccc4n2)CC3)CN(C(=O)OC(C)(C)C)CCC1=O 587211402 DPJYHLIAXQNUTR-VWLOTQADSA-N 438.524 3.635 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C=C(CN3CCCCC3)OCC2=O)[C@@H]1c1ccc(F)cc1 587350091 YZHFYRSUKSPATC-NOZRDPDXSA-N 437.467 3.598 0 1 IHAF COc1cccc2c1OCCNC(=O)c1ccccc1OCCN(Cc1ccccc1)C2 618017437 KWFXWYIWEHEQPZ-UHFFFAOYSA-N 432.520 3.899 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cnn(Cc3ccc(F)cc3)c2)N1 962701439 QXNNGIXGYHBBHY-RBUKOAKNSA-N 437.368 3.917 0 1 IHAF CCOC(=O)[C@@H]1[C@H](C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928029 QNCHRKUABCOCMP-CTNUWWFFSA-N 425.481 3.588 0 1 IHAF COc1ccc([C@H]2NCCc3nc4ccccn4c32)cc1O[C@H](C(=O)O)c1ccccc1 962987276 KWINWRRKCPIOKA-VWNXMTODSA-N 429.476 3.783 0 1 IHAF Cc1cc2c(cc1O)[C@@H](c1cccc(OCCCN3CCC[C@H](C)C3)c1)N[C@H](C(=O)O)C2 963490475 KENYKUUFCNCNCH-DQXHVOOISA-N 438.568 3.890 0 1 IHAF CSc1ccc(-c2cnc(OCCCN(C)C)s2)cc1NC(=O)c1coc(=N)[nH]1 1857542195 VQFUKZABULBWDH-UHFFFAOYSA-N 433.559 3.515 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccc(N)c4)nn3)cc2)c1C(F)(F)F 1857630282 XHLFMCYRMOSTDG-UHFFFAOYSA-N 442.401 3.898 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1)c1cccc(F)c1 2356862489 VBLOKSREIFHVCJ-WIYYLYMNSA-N 449.507 3.910 0 1 IHAF Brc1cccc(Nc2ncnc3cnc(NCCCn4ccnc4)nc23)c1 3815113 PHVFHKTZGHFXKK-UHFFFAOYSA-N 425.294 3.625 0 1 IHAF COc1ccc([C@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761548 FZNWHURKGWXPCC-SANMLTNESA-N 446.455 3.831 0 1 IHAF Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N23)cc1 15953593 XFTQWUTXPFMYDX-RDGATRHJSA-N 425.488 3.954 0 1 IHAF biogenic CC(C)N(C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 20581140 ODJPLGDQQYARKF-UHFFFAOYSA-N 437.509 3.915 0 1 IHAF CCOC(=O)N[C@H]1CCC2=C[C@H](OC)[C@@H](OC)C(OC)=C2c2ccc(SC)c(=O)cc21 27718538 JWXIPWUXQJTWND-DJPFJPOOSA-N 447.553 3.677 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(C)cc2)n2nccc2N1 40877912 CZXVYVCUZAFFAB-XMMPIXPASA-N 431.515 3.968 0 1 IHAF COc1cccc(NC(=O)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95595455 FEWYELODRHFAPZ-UHFFFAOYSA-N 426.448 3.503 0 1 IHAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)C(=O)OC(C)(C)C)[C@@H](C)CN(C)C2=O 95661540 NXRZEVFXAUJKKZ-YJBOKZPZSA-N 448.564 3.553 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95877056 RPTGGNGSRVNLFR-SDHSZQHLSA-N 434.584 3.625 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccs2)nc2sccn12 96906076 AGOGEVDLCBOVJP-UHFFFAOYSA-N 429.523 3.705 0 1 IHAF CO[C@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@H](C)CF)[C@H]2O5 103002742 UAJHQGGBORDTST-IFRLERDCSA-N 445.575 3.583 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1nc(C(=O)O)cs1 143187240 WCGWKBXAUUKOLR-UHFFFAOYSA-N 440.412 3.977 0 1 IHAF CC(C)(O)C[C@]1(c2ccccc2)CCN([C@H]2CCCN(c3ccc4ncnn4c3)C2)C(=O)O1 169697455 NCIBJRVCGDORHH-OFVILXPXSA-N 449.555 3.597 0 1 IHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F)F)c2)n(-c2ccccc2)n1 169706933 HKQCVLMFGGWDCL-DYVFJYSZSA-N 444.413 3.759 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn(C4CCC4)cn3)c2)c2cncnc21 169708016 GFZBGIRMXWVRRJ-UHFFFAOYSA-N 429.484 3.812 0 1 IHAF O=C(O)C1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1 299851684 IGGFXLKWTZXTSI-QGZVFWFLSA-N 431.924 3.766 0 1 IHAF Oc1cc(O)nc(SCc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)n1 586966201 AVSIAKFNEIFLTM-UHFFFAOYSA-N 437.197 3.718 0 1 IHAF COC(=O)C1([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC(OC)(OC)C1 587352093 NUYHFMHPXZYHEI-DENIHFKCSA-N 444.455 3.591 0 1 IHAF O=C(Cn1cc(Br)cn1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654589 VKSCFWCWLMCUAA-UHFFFAOYSA-N 445.223 3.641 0 1 IHAF CS(=O)(=O)c1ccc(NC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587660920 JXEOZAIGFBZWLY-UHFFFAOYSA-N 437.452 3.686 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587695456 NSYMPGMEOJHIJZ-QPFGOUBPSA-N 435.120 3.984 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587773506 JIUKJIYHWDKMDP-QKVFXAPYSA-N 446.320 3.885 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773582 ZSPGMOSRBDRJKC-WHECPESLSA-N 445.332 3.938 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587844463 AQECQBPBCGIRRZ-MLCYQJTMSA-N 426.307 3.825 0 1 IHAF COc1ccc(-c2ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c(O)c2)cc1OC 587927590 RXPZVQOJBDHQSX-UHFFFAOYSA-N 426.450 3.866 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)[nH]c2c1 587949946 FEDSYJLOLBMRTP-TWVWUCKLSA-N 445.585 3.747 0 1 IHAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CC[C@H](F)C1 653845456 KVRNISQFMUMEHW-AWEZNQCLSA-N 430.455 3.958 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C(=O)C23CCCCC3)c(OC)c1 653872996 OJUJXALDCMFXLO-UHFFFAOYSA-N 428.529 3.550 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2ccsc2CCN1Cc1cccn1C 962373473 MLAZPKXRWXRIPV-XMMPIXPASA-N 438.549 3.795 0 1 IHAF Cc1cccc([C@]2(c3cc(F)c(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)n1 962934225 WKTGEAWKOYQJPK-XMMPIXPASA-N 425.454 3.947 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)NCCc3cc4cccc(OC)c4nc32)C1=O 963064359 HIOKLVIIHOKZQD-LVXARBLLSA-N 429.520 3.633 0 1 IHAF Cc1ccc2nnn(-c3ccc(C(=O)N(c4ncccc4Cl)[C@@H]4CCCNC4)cc3)c2n1 1857637508 ZCBJOOXWTIJJTO-GOSISDBHSA-N 447.930 3.571 0 1 IHAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@@H]1C(=C3)OC(=C2OC(=O)C(C)=C2OC)[C@@H]1C 2356448585 IBTINVNISWQTJB-MDKPWNKYSA-N 439.552 3.938 0 1 IHAF COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC 61936007 VFOOATMHNYCTBB-UHFFFAOYSA-N 449.511 3.933 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@H]2COCCN2C(=O)CCCc2ccccc2)on1 205210877 IQURVSHAIVXZOI-JOCHJYFZSA-N 433.508 3.527 0 3 IHAF COCCCN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2127544 MPBMZTAOQVLGGE-FQRUVTKNSA-N 431.536 3.544 0 1 IHAF biogenic CCc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NC(C)C)cc1 3670573 FQRHFQDSASZZFR-FQEVSTJZSA-N 432.318 3.733 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4050930 WQQFHRXAPMTGBN-GVUKDKGQSA-N 444.531 3.897 0 1 IHAF CC(=O)O[C@@H]1CC([C@]2(C)CCCC(C)(C)C2)=C2[C@H](C)C(=O)O[C@@H]3O[C@H](OC(C)=O)[C@H]1[C@@H]23 13381811 CCZUZBDCIMVAPX-NPMKPYJWSA-N 434.529 3.896 0 1 IHAF biogenic O=P(O)(O)[C@@H](NC(c1ccccc1)c1ccccc1)c1cccc2nc(O)c(O)nc12 13440511 JWROJMWCABTNDS-JOCHJYFZSA-N 437.392 3.597 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O 13803846 QVNUOLHHXUUNEH-KRWDZBQOSA-N 426.332 3.894 0 1 IHAF COc1ccc([C@@H]2/C=C/CN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 36388497 YCONJOZRGZTERQ-ZDUIWUOISA-N 425.504 3.894 0 1 IHAF C/C=C/C=C/C=C/[C@@H](O)[C@@H](C)[C@@H](CC[C@@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 38322096 PQNNIEWMPIULRS-AMSPMDMZSA-N 428.462 3.684 0 1 IHAF in-vitro C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40861473 HXHFBSRHZPSWOK-BETUJISGSA-N 444.479 3.643 0 1 IHAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnc(N2CCSCC2)c1 45357995 DHOJSBVFYDAKQM-UHFFFAOYSA-N 447.520 3.849 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN)C3)co2)cc1 82069449 XURRZPUGXROKMI-LJQANCHMSA-N 443.544 3.655 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081060 FESDXZOBAQNOOY-KRWDZBQOSA-N 441.553 3.628 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95796982 JWWKORKURDWWBL-SONWIMMPSA-N 436.527 3.571 0 1 IHAF COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3csc(N)n3)cc2)CC1 98085117 DVFGGYQVQMTCKP-UHFFFAOYSA-N 446.580 3.709 0 1 IHAF CC1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)CC1 168294267 NOKCWRFTWKMNHX-IMPGFCHJSA-N 427.633 3.502 0 1 IHAF O=C(NCC1CCCCC1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168427206 BTPHBDNCVTXFJU-KAOXLYBCSA-N 427.633 3.504 0 1 IHAF CC[C@H]1CC(=O)NN=C1c1ccc2nc(-c3ccc(OCCN4CCCC4=O)cc3)oc2c1 168883548 SMGVAGZBYCNKFH-INIZCTEOSA-N 446.507 3.746 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373351 STZRRWTYBOLMHZ-WELLZUMNSA-N 430.548 3.948 0 1 IHAF O=C(N[C@@H]1CNCC[C@H]1c1ccccc1)c1ccc2[nH]nc(-c3ccc4[nH]ncc4c3)c2c1 205026946 JLWDWMQHZAPGDG-GBXCKJPGSA-N 436.519 3.982 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CC4(CCCC4)C3=O)cc2n1 205628824 QMEDXIXXPXRNQP-UHFFFAOYSA-N 431.467 3.959 0 1 IHAF COc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)OC)c2n1 224135021 XIJOIYQKUJUYEH-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF CC(C)[C@H]1O[C@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O 255287608 ZQNYDKADAGQIHK-OQFAILRBSA-N 446.628 3.785 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 263621097 ULLPKOZNMAWTIP-KLONWINTSA-N 443.968 3.745 0 1 IHAF in-vitro C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 473085999 AIFRWGWZEZORFV-UHFFFAOYSA-N 443.555 3.709 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(OC(C)C)cc4[nH]3)c2)o1 586923766 UXOWFOCYVWHCKL-UHFFFAOYSA-N 426.498 3.936 0 1 IHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3ccc(C)cc3[nH]2)cc1 586932945 GNILJFZGAGVPIX-UHFFFAOYSA-N 448.504 3.615 0 1 IHAF Oc1nc(S)nc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120651 RJYYDWONJQVRNP-UHFFFAOYSA-N 429.387 3.743 0 1 IHAF O=C(COc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)NC1CC1 587581360 WAZGAKDEVGZVJB-RCZVLFRGSA-N 431.444 3.753 0 1 IHAF CC(=O)c1cccc(-c2cnc3cnc(-c4ccc(C(=O)NCCN(C)C)cc4)cn23)c1 653750422 NEGFSECAZBQAEX-UHFFFAOYSA-N 427.508 3.557 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(F)c1)c1ncco1 963132348 AHLQOVNXFBCBKS-BTYIYWSLSA-N 445.472 3.809 0 1 IHAF COc1ccc(Cl)cc1S(=O)(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1258935292 YWHPXZMZJJGZQW-ODULNIPZSA-N 437.005 3.932 0 1 IHAF CCCNc1ccc2c3c(cccc13)C(=O)N(c1cc3c(cc1C)n(C)c(=O)n3C)C2=O 1772627415 NMRMIPFJPBQHHY-UHFFFAOYSA-N 428.492 3.961 0 1 IHAF COC(=O)CC/C(C)=C/[C@H]1C=C(C)[C@@H](C)[C@H]2[C@H](CC(C)C)NC(=O)[C@@]12C(=O)CCC(=O)O 1857566802 UBYJJKLHALKIBE-VGTUEEEGSA-N 447.572 3.679 0 1 IHAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1cccnc1 2356299530 KBROZMSNOSJZOA-PZJWPPBQSA-N 433.895 3.944 0 1 IHAF O=C(c1ccc2nccnc2c1)N1CCC[C@H](N2CCN(c3cccc(Cl)c3)CC2)C1 55088587 DTXRMQKYTADQJB-NRFANRHFSA-N 435.959 3.710 0 3 IHAF CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1cccc(OC)c1 101842234 PWIXVXHHPSKRBU-UHFFFAOYSA-N 448.552 3.960 0 3 IHAF CC(=O)[C@H](C(=O)Nc1c(C)cccc1C)N(Cc1ccco1)C(=O)C(=O)c1ccccc1 206062757 XFJZIFOEJSLABL-JOCHJYFZSA-N 432.476 3.704 0 3 IHAF CC[C@H](NC(=O)[C@H](CC(C)C)NC1=NC(=O)c2ccccc21)C(=O)c1nc2ccccc2o1 3930855 LUBJQUNROMYIFL-HKUYNNGSSA-N 446.507 3.510 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 4055047 HTRGUVDEDLNMIC-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1=O 6296543 AADJHKABTYYSBX-IRXDYDNUSA-N 447.601 3.505 0 1 IHAF CCOC(=O)Cc1ccc(OC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 13560479 UWAQYVMBBMJVFB-UHFFFAOYSA-N 442.556 3.746 0 1 IHAF Cc1cccc2c1N(C1CCN(S(=O)(=O)c3cccc4cccnc34)CC1)C(=O)OC2 13611814 DQHYACPHPIYGQQ-UHFFFAOYSA-N 437.521 3.853 0 1 IHAF O=C(O)Cc1nn(Cc2nc3cc(F)cc(C(F)(F)F)c3s2)c(=O)c2ccccc12 13860778 RCDQNZCVJPOULL-UHFFFAOYSA-N 437.374 3.840 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26720933 UIVKNRTZXOCUIF-ITIWMQOOSA-N 448.412 3.546 0 1 IHAF CCN(CC)C(=O)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Cl)cc1 29124174 BSJCIWDVZAOQMA-NRFANRHFSA-N 430.932 3.700 0 1 IHAF NC(=O)COc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12 29130110 DEDWEDQNCVGJQP-UHFFFAOYSA-N 435.871 3.865 0 1 IHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)COC(=O)N3)nc1 43202139 JTRXBBMHXPLEMC-UHFFFAOYSA-N 449.536 3.723 0 1 IHAF CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCCC1CCCC1 45290284 HEQXWHBUIGRMGN-ZEQRLZLVSA-N 425.617 3.599 0 1 IHAF CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1 71294843 BQAGFUFXRVTYBY-UHFFFAOYSA-N 438.380 3.933 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82219736 JNADESSOPKAWLA-OBABYMFPSA-N 442.478 3.954 0 1 IHAF Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3cc(CO)cnc23)ccc1=O 95555476 SEYFUGFWXACBNN-UHFFFAOYSA-N 427.439 3.549 0 1 IHAF CCCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1 113764097 QAENAMLACJRJGI-UHFFFAOYSA-N 445.479 3.923 0 1 IHAF CCC[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cncc(S(C)(=O)=O)c1 116126038 CYPBTHPQJZHJCN-HXUWFJFHSA-N 446.960 3.904 0 1 IHAF Cc1cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)nc(C)n1 116828010 YXKMINSTWJSNSO-HDICACEKSA-N 437.544 3.873 0 1 IHAF COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)cc3C2=O)ccc1OCC(C)(C)O 118220054 ZFRZRQWXGTWYFY-UHFFFAOYSA-N 427.888 3.844 0 1 IHAF CC1(C)CCOc2cc(NC(=O)N3CC=C(c4ncc([C@H](O)CO)cc4F)CC3)ccc21 141065986 VMMSBLJVBCJFKR-HXUWFJFHSA-N 441.503 3.628 0 1 IHAF C#Cc1cn2c(-c3ccc(C(=O)N[C@H]4C[C@@H]4F)c(C)c3)cnc2c(NCCC(F)(F)F)n1 147010476 WIRWYJOQXSPUAN-IRXDYDNUSA-N 445.420 3.891 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3cccs3)oc12 169690248 GYMZMDRBPDXOMY-MSOLQXFVSA-N 436.445 3.955 0 1 IHAF CNS(=O)(=O)c1ccc2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)nc2c1 205087651 AAONWXGXKHTPHH-UHFFFAOYSA-N 435.505 3.889 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c([C@@H]3CCCN3C3CCOCC3)nccc2c1 225059178 KVKCYIAPZOPOSV-IBGZPJMESA-N 444.582 3.808 0 1 IHAF C[C@]12CC[C@@](O)(C[C@H]3CO3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846902 JRGHECNPRSSSIR-MCZMGDAMSA-N 430.585 3.763 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1 587007474 ZEAOXAPNPKNFCO-UHFFFAOYSA-N 448.346 3.719 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587429492 VFPNHWOINUBWTK-RDPSFJRHSA-N 438.476 3.929 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@]2(c3ccc(F)cc3)CCOC2)N1 962718067 YIUPWPHAEDAXCX-CMKODMSKSA-N 427.369 3.982 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(CCN(CCc3ccccc3)C2)N1 962920554 NFMPTDMGETVNCC-AHKZPQOWSA-N 444.531 3.927 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@]31CC(=O)Oc2cc(Br)ccc21 963057358 NYFMXQDLJIPIIU-OAQYLSRUSA-N 425.282 3.704 0 1 IHAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O2 2356356548 ZYNLNKHTPOEPDQ-TUYMGFGYSA-N 438.432 3.785 0 1 IHAF CC(=O)O[C@@H]1OC[C@@]23[C@@H]1CCC[C@@H]2[C@@]1(C[C@H](c2ccoc2)OC1=O)[C@@H](C)C[C@H]3OC(C)=O 2356863059 UPIGMSCHLUFHCB-STPXXWCLSA-N 446.496 3.548 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)NCc1ccco1)[C@@H](c1cccs1)N(C)C2=O 2459429 LJWCFGKEXKGDIH-VQTJNVASSA-N 426.494 3.585 0 3 IHAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@@H]3O)c2cccc(C(F)(F)F)c2c1 13861940 IJLTVCOLSADGPX-SFHVURJKSA-N 446.429 3.962 0 1 IHAF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@@]4(C)[C@@H]3CC[C@@]21C 26391698 VIEAYNHJEKMQJK-IWBJTSIOSA-N 448.648 3.933 0 1 IHAF CCCNC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)NCCC 26401525 JFFQSDJORHZSKJ-UHFFFAOYSA-N 440.588 3.591 0 1 IHAF C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 28824487 UQKHQHYWAJFGDY-GOSISDBHSA-N 445.523 3.763 0 1 IHAF O=C(NCCc1ccccc1Cl)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1 34858589 GOBXWLUVMWZOBL-UHFFFAOYSA-N 439.943 3.509 0 1 IHAF COC(=O)[C@H]1CCN(C(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)C1 66157047 HGWRKAAYAKQXGO-FQEVSTJZSA-N 437.584 3.587 0 1 IHAF Nc1nc2c(cnn2CCCc2ccc(OCCCF)cc2)c2nc(-c3ccco3)nn12 71341769 YUYZFCWSIMWYED-UHFFFAOYSA-N 435.463 3.687 0 1 IHAF COc1cc([C@@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 100618840 ZBVVNDISBWHLSA-LADPQGRPSA-N 444.535 3.871 0 1 IHAF Cc1onc(-c2ccc(Cl)cn2)c1COc1ccc(C(=O)N2CCSCC2)cn1 168739920 JGAPXKNSMVXLBA-UHFFFAOYSA-N 430.917 3.861 0 1 IHAF O=C1NCCC12CCN(c1c(-c3ccc(N4CCOCC4)cc3)cncc1C1CC1)CC2 299870925 XFGWVRNOCSLRSV-UHFFFAOYSA-N 432.568 3.569 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)C[C@@H]2C)c1 504531023 XZCQJZYHYNIVDU-DKVLCKJJSA-N 438.612 3.791 0 1 IHAF biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586938442 VSXQIIPIRIPRMD-ZDUSSCGKSA-N 430.477 3.749 0 1 IHAF O=C(O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586943638 BSLUCZLYBCFART-UHFFFAOYSA-N 427.507 3.511 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CCc3scnc3C)[nH]c2c1 587027398 DJWRSESJFLLVLX-UHFFFAOYSA-N 428.539 3.922 0 1 IHAF O=C(CSCc1nc2ccc(S(=O)(=O)O)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113876 NCIVCGCDXSKQMP-UHFFFAOYSA-N 445.444 3.700 0 1 IHAF COc1cc(Br)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCC(=O)O 587377956 QUXVWQDGYAMDSJ-HNNXBMFYSA-N 436.258 3.518 0 1 IHAF COc1cc2c3c(c1)O[C@H]([C@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)[C@@H](C2)C3=O 587430231 SMAORCGCPPJZPC-SGXKBVARSA-N 431.529 3.769 0 1 IHAF COc1cc(N2CCOCC2)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584765 AXBLIJKWTOLWMF-RCZVLFRGSA-N 433.460 3.940 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587589830 AQVPAAUVCKJPFW-URXFXBBRSA-N 436.416 3.739 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800638 BYKJGFWXPBZUSM-YBTHPKLGSA-N 432.293 3.805 0 1 IHAF COc1cc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(Cl)n1 963131629 AINJXVHTGOYARU-BXUZGUMPSA-N 425.894 3.536 0 1 IHAF CSCN1CN([C@H]2CC[C@H](CNCC(F)(F)F)CC2)c2c(c[nH]c3nccc2-3)C1=O 1772605176 MZNKQDYSSGGTHD-HDJSIYSDSA-N 441.523 3.765 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1ccncc1)C3 1772652445 QETZEBPRKKZNCD-IBGZPJMESA-N 446.576 3.600 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C(=O)[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)C1 2356561809 GYOAEYHRXHQMSN-QFBXEZHLSA-N 444.612 3.864 0 1 IHAF COc1ccc([C@@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC 1643202 WNZZXGIUKOASEY-FQEVSTJZSA-N 426.421 3.520 0 1 IHAF O=C(O)C[C@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1 3942529 VSGFRHHVICROBS-NRFANRHFSA-N 436.556 3.655 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153607 ODTQUJWWEVJRQO-NZJKTDFXSA-N 444.531 3.897 0 1 IHAF CC(=O)Nc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1 13803892 BXUZSSMBXUJMTP-UHFFFAOYSA-N 440.975 3.790 0 1 IHAF NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nc[nH]c4c3)n2)cc1 28522412 XYDXJWHVQSSPAS-UHFFFAOYSA-N 449.418 3.506 0 1 IHAF CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1C(=O)O 40914437 TUOIPGVSFPQWOA-QHCPKHFHSA-N 435.524 3.682 0 1 IHAF O=C(O[C@@H]1CCCC[C@@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 73199813 RBIHDOWZSOPZCE-LOSJGSFVSA-N 445.567 3.941 0 1 IHAF F[C@@]1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1 84651870 GEJRQPROBMDGHW-QFIPXVFZSA-N 430.597 3.853 0 1 IHAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccc(F)cc1 95893635 LBPYDPAJVXXFQE-SONWIMMPSA-N 445.494 3.776 0 1 IHAF O=C1N(Cc2cccc3nonc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173115 PJWQHKSCRITWEY-UHFFFAOYSA-N 428.496 3.575 0 1 IHAF CCOc1cc2c(-c3cccc(S(N)(=O)=O)c3)n[nH]c2cc1-c1cnn(CC(C)C)c1 96270042 DCQJOTPFAGUJNC-UHFFFAOYSA-N 439.541 3.796 0 1 IHAF CC(C)(C)C(=O)Oc1coc(CSc2nnc(NC(=O)c3ccccc3)s2)cc1=O 103240522 QIYIURIHRKMCHH-UHFFFAOYSA-N 445.522 3.987 0 1 IHAF Cc1cc2ncc(-c3cnc(Cl)c(NS(=O)(=O)N(C)C)c3)n2cc1-c1ccncc1 113699928 PZGUSGCXFPCTIJ-UHFFFAOYSA-N 442.932 3.638 0 1 IHAF Cc1ccc(-c2cc(F)ccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 116822802 RBFRLOPASCMBBU-OALUTQOASA-N 431.515 3.811 0 1 IHAF CNC(=O)c1cccc(Nc2cc(N3CC(Oc4ccc(Cl)cc4F)C3)ncn2)c1 118583441 GDKPBCGCHOLEQZ-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1 165995322 DQUFYUFKMPHTTJ-UHFFFAOYSA-N 432.524 3.672 0 1 IHAF CNC(=O)c1cccc2c1ccn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O 169343536 KKPKKLMXEDMPFO-UHFFFAOYSA-N 427.460 3.557 0 1 IHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695346 UGPPTQGKXRFYKI-GOTSBHOMSA-N 447.487 3.816 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1CCc2c(nnn2-c2cccc(F)n2)C1 225994825 BDEJSHSWNMBQFP-UHFFFAOYSA-N 425.773 3.672 0 1 IHAF CCCN1N=C2/C(=C/c3ccc(OC)cc3)CS(=O)(=O)C[C@@H]2[C@H]1c1ccc(OC)cc1 253670684 INTWOKUWVTXFHN-WSQLVENTSA-N 440.565 3.955 0 1 IHAF CN(Cc1nc2cc(Br)cc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1cccnc1 586928430 AVPAPBILNALWGW-UHFFFAOYSA-N 449.252 3.560 0 1 IHAF CCS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587019124 HJAUXLLAFOWZEO-UHFFFAOYSA-N 432.552 3.718 0 1 IHAF NC(=O)c1ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2c1 587171171 LOPVYNXCSAIONN-UHFFFAOYSA-N 444.875 3.922 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCN3CCOCC3)c(OC)c1)CC2=O 587475491 OSHGYDXZPKYKLJ-HSZRJFAPSA-N 441.524 3.771 0 1 IHAF COc1cc(-c2ccn(CCN3CCC(N(C)C)CC3)n2)ccc1NC(=O)OC(C)(C)C 653866771 SAWSUWGWOOCILG-UHFFFAOYSA-N 443.592 3.932 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)(F)F)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cn1 962627076 KOXKWRJEQHYOEY-XCLFUZPHSA-N 425.451 3.562 0 1 IHAF CN1C(=O)C[C@H]2CN[C@](c3ccccc3)(c3c(-c4ccccc4)[nH]oc3=O)c3cccc1c32 963037523 VOZRHFGRIPAMGC-MYUZEXMDSA-N 437.499 3.980 0 1 IHAF Cc1c(CC2CCCCC2)n(COCc2ccc(C(F)(F)F)cc2)c(=O)n(O)c1=O 1772577087 PXFFNVHVLBRJLK-UHFFFAOYSA-N 426.435 3.872 0 1 IHAF CCCS(=O)(=O)N1CC=C(c2ccc3nc(-c4ccc(OC)c(OC)c4)cn3c2)CC1 1857601123 RCVLJHQZAXXCDG-UHFFFAOYSA-N 441.553 3.847 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCO)cc1 4039730 XMDZXWYECROOES-NOZRDPDXSA-N 429.520 3.620 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4048999 JPIVYHQXIDSWJP-MJWYBRSISA-N 448.336 3.746 0 1 IHAF COc1ccc(OC)c(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2ccccc2OC)c1 14879765 UWSRDVGDRDSNGW-QFIPXVFZSA-N 438.568 3.673 0 1 IHAF CC1(C)C(=O)c2ccccc2O[C@@H]1N1CCN([C@H]2Oc3ccccc3C(=O)C2(C)C)CC1 19365456 VGPSSCZRBLRGAG-ZEQRLZLVSA-N 434.536 3.859 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(OC)cc3)c2=O)cc1 25229936 NNOGHXYKCNKGLX-XLIONFOSSA-N 430.504 3.792 0 1 IHAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCC2CCCCC2)c1=O 25429254 SXKRQEWVKJGDAR-RTWAWAEBSA-N 435.568 3.865 0 1 IHAF biogenic Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](NC5CC5)C4)cc3)n2)n1C(C)C 40393122 RWVYOYMRKMXRCK-NRFANRHFSA-N 445.571 3.940 0 1 IHAF Cc1ccc(CNC(=O)[C@H](CCCN)Nc2nc(NCC3CCCCC3)ncc2C)cc1 45227990 LOAFOBQABKEZDO-QFIPXVFZSA-N 438.620 3.921 0 1 IHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)(F)C3)ns2)n1 66112507 HECCNHYZTOZRLV-UHFFFAOYSA-N 430.488 3.859 0 1 IHAF O=C(O)c1ccc(CN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)cc1 72127765 VPRKWVLSCBOISK-UHFFFAOYSA-N 438.505 3.740 0 1 IHAF CC(=O)N1CCN(c2ncc(C(=O)N(C)C3CCCCC3)c(-c3cccc(C)c3)n2)CC1 82146199 UYBSNALNZMOFJD-UHFFFAOYSA-N 435.572 3.525 0 1 IHAF CCCN(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95862054 IWFBKYRAEPZIKW-YIWALVRKSA-N 437.584 3.814 0 1 IHAF COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@@H](C[C@@H]2O)C3(C)C)CC1 100640559 RWSAAPRZBRTHQG-NSXLHWASSA-N 431.598 3.573 0 1 IHAF CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 102004587 WFGSSWOJKQZJCC-ZEQRLZLVSA-N 428.481 3.919 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OC[C@H](O)CO)cccc21 103285428 ZEMNZDISTRWQKY-OAHLLOKOSA-N 427.403 3.564 0 1 IHAF Cc1n[nH]c(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2s1 114398992 PMUYYPUEULQCHH-UHFFFAOYSA-N 433.946 3.709 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(C(C)(F)F)c(Cl)c1 221676486 VGQWNJKQUWZUBN-OPQQBVKSSA-N 427.839 3.516 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(C)cc3)cc2[nH]1 231467130 AMXSNSOKRKFXTE-DEOSSOPVSA-N 428.448 3.903 0 1 IHAF COCCOCCOCCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1OC 299819686 DGSUZXCVYJDVOS-CPNJWEJPSA-N 447.915 3.900 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c2c1 586882072 JFRNROBANZDZIM-UHFFFAOYSA-N 427.526 3.522 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc3c(c2[nH]1)CCCC3 586945474 HPQLNDCFGSSRHK-QGZVFWFLSA-N 425.554 3.874 0 1 IHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(F)cnc2[nH]1 586977863 JUWKXRISWAOYLM-JTQLQIEISA-N 430.075 3.570 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccc(F)c(F)c4)nn3C)nc2c1 587150320 SEVWVSLWOOGCQW-UHFFFAOYSA-N 445.495 3.939 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587184152 OSEFBUXHSRTBOQ-JTQLQIEISA-N 443.191 3.732 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCC(C)CC3)nc3c(C)cccn3c1=O)O2 587394979 MTDDHLGNFAXKNL-HXUWFJFHSA-N 432.524 3.836 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CN(CC(=O)O)C=C2Cl 587702071 CVFDCDWPKQCCKI-QMMMGPOBSA-N 436.108 3.878 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@H](C)Cc2cc(Br)c(F)cc21 587802500 MCTLHARBNWZFBE-GIPWTMENSA-N 432.293 3.805 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1 962397040 JAFPNRXILPODQQ-QFIPXVFZSA-N 429.611 3.659 0 1 IHAF CCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COC(C)=O 962983018 YHUTVLPPUAFRLF-OXQOHEQNSA-N 439.842 3.768 0 1 IHAF O=C(NC1CC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 1857563457 QXULJGYMRHLVGA-UHFFFAOYSA-N 428.414 3.713 0 1 IHAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cc(CO)nn1 1857597977 DDSMLXYGJHICME-IBGZPJMESA-N 425.286 3.727 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)c1cccs1 2356316426 IYEKBYSBTFZQMJ-UNMCSNQZSA-N 443.528 3.884 0 1 IHAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3Cc4c(O)cc(CO)c(CO)c4O[C@]3(C)CC[C@H]2C1(C)C 2356336878 RIYSRJBAAXWICD-NEWSNEBISA-N 432.557 3.855 0 1 IHAF COC(=O)C1=C[C@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@H](O)C(C(=O)OC)=CCC1 2356499760 KBQKZBYGDQCBTJ-IRLDBZIGSA-N 434.529 3.581 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)Nc1ccccc1 2356516795 JYMWWOUNUXKZAU-MZYLBHOOSA-N 437.496 3.526 0 1 IHAF CC1(C)C[C@@H]2[C@H](C=C3COC(=O)[C@]34C[C@@]24C)[C@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl 2356625247 FMQSLRCMVAPXEW-KFUXHPGBSA-N 436.719 3.534 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@@]2(O)c3ccccc3N3C=Cc4c([nH]c5ccccc45)[C@@H]32)c1 2356841437 NIOPYJKEIVSAPL-OIKPOIBNSA-N 439.515 3.908 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)ccc1[S@@](C)(=N)=O 14024802 GKJRCQIJVHMRJB-QYOLQKOISA-N 442.383 3.898 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224863 QLVPIBHXPCSQDU-BVJIBDCISA-N 447.597 3.917 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC)cs1 82074684 CPLGDNHCOVTIED-SFHVURJKSA-N 440.521 3.697 0 1 IHAF CN(C)CCCCOC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085482 MDSMBSRJZFNZQN-SFHVURJKSA-N 435.977 3.953 0 1 IHAF NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3cccc(OC(F)(F)F)c3)cc2)n1 114602333 FEXUYLRIKVYFLA-LJQANCHMSA-N 434.370 3.564 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(CCc3cc(F)cc(F)c3)C(C)(C)C2=O)cn1 116676401 VADXGTADQOYHOY-UHFFFAOYSA-N 443.454 3.604 0 1 IHAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1 142925910 OCMZXUYDBBDZQQ-KPKJPENVSA-N 430.489 3.752 0 1 IHAF N[C@@H]1C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O 169278697 PAVPZPCSAGSHHJ-MZKGEVEHSA-N 430.480 3.691 0 1 IHAF CO[C@H]1CCCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 169709911 KSZLEQPHUWGACF-OFAXGOBFSA-N 438.572 3.552 0 1 IHAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261171656 TVKYQCPWDDYVLL-KESTWPANSA-N 430.589 3.821 0 1 IHAF N[C@H]1CCCC[C@@H]1NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473151581 QPLLDFRFUSGOMY-RYUDHWBXSA-N 445.367 3.920 0 1 IHAF CCCOc1cc2nc(-c3cc(CNS(C)(=O)=O)oc3C)[nH]c2cc1Br 586944545 MEKCYIRLXPBOCC-UHFFFAOYSA-N 442.335 3.732 0 1 IHAF CC1=C(c2ccc3nc([C@@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c3c2)NNC(=O)C1 587222950 MLCNYHMYZUECRN-DEOSSOPVSA-N 437.503 3.838 0 1 IHAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](N)C(C)(C)C)[nH]c4c3)cc2)CC1 587258923 MLRKDMHYXINCJZ-HSZRJFAPSA-N 448.615 3.651 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3nnnn3C)c(Cl)c1)CC2=O 587463108 UEBAXHOZVSWLLN-LJQANCHMSA-N 428.876 3.807 0 1 IHAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612453 UULNTZUYJJXJOM-DHLKQENFSA-N 448.427 3.885 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587761072 ODSKLKGTKXFUCO-JRQSSSKMSA-N 433.321 3.534 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(COc2ccccc2OCC(=O)O)N1 587789517 CKYBUYRNSHXZPS-MPBGBICISA-N 438.293 3.880 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](C)Cc3ccc(OC)c(OC)c3)[nH]c2c1 587926764 PBCZSQGQKFXRGW-HNNXBMFYSA-N 431.558 3.957 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CCOCC3)c(OC)c2)N1 962949151 PIRZVKTZPMMNQC-KBMIEXCESA-N 435.568 3.901 0 1 IHAF Cc1ccnc2c1CCN[C@@]2(c1ccc(F)c(F)c1)c1ccccc1CN1CCN(C)CC1 963066482 HQCQCCRSYKVPOO-MHZLTWQESA-N 448.561 3.853 0 1 IHAF COc1ccc(C2(c3nc4ccc(N5CCC[C@@H](C(=O)N6CCCC6)C5)nc4[nH]3)CC2)cc1 1772650610 YMETVZFUBNLHNQ-GOSISDBHSA-N 445.567 3.885 0 1 IHAF Cc1[nH]nc2nc(C(=O)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12 1857639655 CEXGFFHHAKILTD-UHFFFAOYSA-N 433.177 3.949 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1 2356322898 CYBWPIUPVOYFFD-CUYJMHBOSA-N 438.524 3.600 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]2(C)[C@@H]1O)C(C)(C)O3 2356370234 NUUYNQBWBWOTRO-RBSCNPILSA-N 442.552 3.908 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356505966 VSDHOXTXGGJBPB-CBLABNJPSA-N 444.612 3.864 0 1 IHAF CC=C(C)C(=O)O[C@H]1C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]2[C@@]1(C)[C@H](O)C[C@@]2(O)C(C)C 2356577324 AINRTNFDFBTYDD-BZYNTIHNSA-N 434.573 3.867 0 1 IHAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 13661401 ISXDTMVXKAPUDE-QAPCUYQASA-N 427.497 3.919 0 3 IHAF O=C(NCCc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O 36388424 OXLKBCNCVBCPQE-UHFFFAOYSA-N 425.893 3.690 0 3 IHAF CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)[nH]n1 61895579 MGNQJBWLCXEIKM-UHFFFAOYSA-N 446.504 3.937 0 3 IHAF CCc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)cc1 100550086 FUIFEEFOQGMHNF-UHFFFAOYSA-N 448.552 3.960 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CCOCC1 770926 SUUFPCZXJMZVPV-FPOVZHCZSA-N 432.879 3.828 0 1 IHAF OCCCNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F 28644668 YEARHOIPXUSEOF-UHFFFAOYSA-N 428.418 3.750 0 1 IHAF Nc1ncc(-c2ccc(C(=O)NC[C@@H]3CCCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1 45244919 HHUFICWXHSFBHG-MRXNPFEDSA-N 442.523 3.729 0 1 IHAF COc1ccc2c(c1)CN(C[C@@H](CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2 87722229 ONBNKWWUQSJKER-FQEVSTJZSA-N 425.504 3.532 0 1 IHAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccc(F)cc2)cc1 100101336 JCPFXHFCQOFOGL-JKHIJQBDSA-N 426.488 3.760 0 1 IHAF O[C@H]1Cc2cccc([125I])c2C[C@@H]1N1CCC(c2ccccc2)CC1 102088928 FHYAUNJNVMGZQN-YDUQGBLKSA-N 431.334 3.999 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)cc31)CCNCC2 115010236 CPNARWDKLWZSIG-UHFFFAOYSA-N 435.474 3.875 0 1 IHAF C[C@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccccc2O1 143603847 ZNTQFASQXCHCRV-VGOFRKELSA-N 446.454 3.696 0 1 IHAF C[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1N 144272373 YAJGELPVDBECTQ-KBXCAEBGSA-N 435.482 3.987 0 1 IHAF Fc1cccc(CNc2cccc(-c3cc(NCCN4CCNCC4)ncc3Cl)n2)c1 169703764 FKIZIDPBJFGKGP-UHFFFAOYSA-N 440.954 3.865 0 1 IHAF C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc3[nH]ccc3c2)c(F)c1 224776895 YOQCKQJXYZUWIQ-AWEZNQCLSA-N 425.485 3.695 0 1 IHAF O=C(c1cccc(F)c1-n1nccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261177366 VEJWAVKRPRJLDD-JLZZUVOBSA-N 447.392 3.502 0 1 IHAF CS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019764 VVWUQQIXVDLYCD-UHFFFAOYSA-N 427.511 3.658 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587079151 HAHLIPZJWZETGV-KRWDZBQOSA-N 445.976 3.971 0 1 IHAF CCCOc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587142044 KDUKVPMWCXMEME-UHFFFAOYSA-N 428.283 3.568 0 1 IHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1 587203108 NRGOPVWMMAZSCW-OAHLLOKOSA-N 436.237 3.907 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)nc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335835 IJOQRIIGQQAALN-URXFXBBRSA-N 437.423 3.752 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Cl)nc1N1CCOCC1 587552040 MMJBZSFLGQURFF-UGKGYDQZSA-N 438.867 3.980 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597405 UVOKDPPEANQKNY-BFTQCOBVSA-N 436.552 3.773 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587743230 NWDCHKKGMUEOFF-GTJPDFRWSA-N 433.321 3.869 0 1 IHAF O=C(O)CC[C@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630281 IAPLEXAYPVMGFS-IFXJQAMLSA-N 445.340 3.571 0 1 IHAF COc1cccc(N2CCC3(CC2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)c1 962641789 YRWBWHHLDZEWEA-IBGZPJMESA-N 436.430 3.688 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)NCC2 962926491 PHTLDQUOLPMJFC-AREMUKBSSA-N 433.552 3.552 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(Br)cc1)[C@H]1CCNC1 963635689 NRHSRJQMGIFJGN-KHJUTWJGSA-N 431.374 3.854 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ccc(C(F)(F)F)cc1F 1772584120 PEBYCAUAWFUTMN-QIBSRJKCSA-N 432.349 3.653 0 1 IHAF Cc1cccc2ccn(-c3cc(NC(=O)c4ccc(Cl)cn4)nc(NC(=O)[C@H](C)N)c3)c12 1772640273 KFHCXGVMKFRQOC-AWEZNQCLSA-N 448.914 3.920 0 1 IHAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C)c4)cc13)C(=O)N2C 1857547562 FPPOOEQSRLWFBN-UHFFFAOYSA-N 448.504 3.640 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2F)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1 1857592564 FBLCBRKDBOBKLP-UHFFFAOYSA-N 449.339 3.766 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O)c1ccc(F)cc1 2356730743 FZISPELVYDQIRU-SJBKTWHCSA-N 428.435 3.501 0 1 IHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@@H](O)C[C@@H](O)C=CC=CC=C1 2356788100 BWQFCFMXHXVEMY-ASDGIDEWSA-N 439.596 3.988 0 1 IHAF Cc1ccc(C)c(CC(=O)N2CCC[C@H](c3cc(C(=O)NCc4cccnc4)no3)C2)c1 61895812 FXPKZGMSCWEZLK-FQEVSTJZSA-N 432.524 3.565 0 3 IHAF COc1ccccc1C(=O)N1[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N[C@H]2CCCC[C@H]21 13539787 PTBCTVVKUYENGB-BDTNDASRSA-N 449.551 3.593 0 1 IHAF O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1cnc2ccccn12 23129735 NMBSMMFBHDRULV-XMMPIXPASA-N 426.520 3.977 0 1 IHAF C[C@@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N1Cc1ccccc1 28530285 SXCHLPYUCIEXAY-FFZYTDDLSA-N 428.532 3.730 0 1 IHAF COc1cc(Cc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc(OC)c1OC 45288587 LOLFPYBJQOFJDB-UHFFFAOYSA-N 430.917 3.906 0 1 IHAF O=C(c1c(Cc2cccc(F)c2F)n(-c2ccccc2)c2cccnc12)N1CCNCC1 72184182 HTLIAMARUGLDNT-UHFFFAOYSA-N 432.474 3.940 0 1 IHAF CN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1 73198929 WHFMFBKDGPWVTN-UHFFFAOYSA-N 448.958 3.783 0 1 IHAF CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccc2)C1(C)C)c1ccccc1 84726009 DRAPUDHCQNOIEX-HXUWFJFHSA-N 446.555 3.725 0 1 IHAF CC1(C)C=Cc2c(O)c3c(c(C[C@@H](O)C(C)(C)O)c2O1)O[C@@H](c1ccc(O)cc1)CC3=O 85999632 PSOLWKCBNWNCAJ-RTBURBONSA-N 440.492 3.663 0 1 IHAF biogenic CCCc1nn(C)c(C(=O)N(CCOc2ccc(CCOCC)cc2C)C(C)=O)c1Cl 103288627 SJUNUUWEMKMDOM-UHFFFAOYSA-N 449.979 3.981 0 1 IHAF COc1ncccc1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cccc(F)c3)nc12 118392995 LHOSNPIECCLDEW-LJQANCHMSA-N 432.459 3.866 0 1 IHAF CC(C)N1CCN(CC#Cc2ccc(CN(CC(C)(C)C)c3ccnc(C#N)n3)cc2)CC1 137043331 QLDSKZZPAMCGOO-UHFFFAOYSA-N 444.627 3.778 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1c(F)cccc1F 146089287 CXJXEBLPEHWJRS-KBXCAEBGSA-N 431.483 3.802 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CN(C)C[C@@H]4c4ccccc4C)ncc23)ccn1 219753483 XFQZFSRWYJFSBR-IFMALSPDSA-N 441.539 3.856 0 1 IHAF N[C@H](CC[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O 587332966 GYRBSFDJQAALDG-QFZWGZQFSA-N 435.451 3.978 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)CC2=O 587463114 UEPPENIVZNXGMK-QHCPKHFHSA-N 445.899 3.840 0 1 IHAF Oc1nc(O)c2ccc(CSc3nnc(-c4cccc(Br)c4)o3)nc2n1 587562565 FRRMQFHACVQXTI-UHFFFAOYSA-N 432.259 3.541 0 1 IHAF C[C@]1(c2ccc(NC(=O)/C=C/C(=O)O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579565 OUGAAVPLXXGASC-VXRUWLMCSA-N 445.427 3.849 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587737054 CSQJRXCRPMTFOD-MGNBDDOMSA-N 428.298 3.683 0 1 IHAF Cc1cccc([C@]2(CC(=O)c3ccccc3O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963489949 JGRDQASTSSNTGM-LVXARBLLSA-N 431.488 3.830 0 1 IHAF CN1CCc2cnn(C)c2[C@@H]1c1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12 963956030 UHVXKEJJHKYMEA-SFHVURJKSA-N 446.349 3.893 0 1 IHAF COC(=O)CCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2[C@H](CC(C)C)NC(=O)[C@]21C(=O)CCC(=O)O 2356326044 UBYJJKLHALKIBE-YVEYGYBNSA-N 447.572 3.679 0 1 IHAF O=C(O)c1ccc(CN2C[C@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 2356337529 ZXJBEDSYPCGTSZ-GGAORHGYSA-N 428.488 3.954 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12C[C@H](O)[C@H](C)CO2 2356490211 AJYSEUOXJDRNAO-PMADRUORSA-N 446.628 3.656 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@H]2[C@@](C)(CCC3=C[C@H](O)OC3=O)[C@@H](C)CC[C@]12C(=O)O 2356556447 AWOYIEKZALIOEL-NDFBTNRESA-N 446.540 3.921 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCC(C)(C)CO 768834 VJNUQAUXOWZUAK-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 1542284 YNUWDZOIKHYORM-LLVKDONJSA-N 441.425 3.628 0 1 IHAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 3808807 HKUIBYDTKWHKJU-NVSKSXHLSA-N 428.532 3.876 0 1 IHAF CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 72120419 WFGSSWOJKQZJCC-BJKOFHAPSA-N 428.481 3.919 0 1 IHAF C=Cc1ccc(C(=O)O[C@@H]2CN3Cc4cc5c(cc4[C@]24C=C[C@@H](OC)C[C@H]34)OCO5)cc1 84741258 YWRUKRHJCWIMMW-XVZHEKKHSA-N 431.488 3.694 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95874839 NFGCDKGNBZIXOR-GMQQYTKMSA-N 444.579 3.577 0 1 IHAF OC[C@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877075 XNSBVUHLLQGYEX-KKUQBAQOSA-N 432.543 3.707 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299884087 SMKAILQYTWOQQL-JEEBJRHZSA-N 428.916 3.860 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@@H](C)[C@](C)(CCc2ccoc2)[C@@H]13 523041970 XWBQLBXOTJMZAK-FAIYGWEVSA-N 430.497 3.611 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cnncc2[nH]1 586995212 CSTIYOZVSZVSEQ-CQSZACIVSA-N 432.322 3.794 0 1 IHAF Fc1cc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2cc1-n1cccn1 587112852 OKMKFUBFPIVSNM-UHFFFAOYSA-N 428.353 3.608 0 1 IHAF C[C@]1(c2ccc(C[C@H](N)C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341599 ZDNCYJLKJVEQEU-NIRIFSCTSA-N 435.451 3.760 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1CCCN1C(=O)c2ccccc2C1=O 587582743 NZKBORGOOMJMAQ-TZIWHRDSSA-N 429.428 3.799 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608095 JNNANOYGTNTUKB-OFVILXPXSA-N 448.427 3.584 0 1 IHAF NNc1nc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2s1 587656896 KMWKXQSRXIOHPY-UHFFFAOYSA-N 449.442 3.926 0 1 IHAF O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)n1nc2cc1Oc1ccc(F)cc1-2 587874820 CSJYWUTWJNJGNH-UHFFFAOYSA-N 427.457 3.658 0 1 IHAF CN(C)C(=O)CN1CCC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772652105 PGGPSVOCGMXPRT-UHFFFAOYSA-N 433.531 3.886 0 1 IHAF O=c1c2nncn2c2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C1CCCC1 1857548644 OMBFCFRPVOZJDQ-UHFFFAOYSA-N 430.516 3.683 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](N)CN)nc12 1857555117 XWLIALNWKDACKS-QGZVFWFLSA-N 448.600 3.529 0 1 IHAF CN1CCN(c2sc(NC(=O)c3cc(-c4ccccc4)n(C)n3)nc2C2CCC2)CC1 1857563691 YXVRZDDMFNWIRB-UHFFFAOYSA-N 436.585 3.815 0 1 IHAF O=C(N[C@H]1CCCc2cccnc21)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857594951 MPVNTBHPNLXZGH-SFHVURJKSA-N 432.553 3.554 0 1 IHAF CC(C)n1nc(Nc2ccc(F)cc2)c2cc(S(=O)(=O)N3CCC(O)CC3)ccc21 1911576716 FCWMIGJLHZSUFO-UHFFFAOYSA-N 432.521 3.645 0 1 IHAF COc1ccc(C2=Nc3ccccc3N(C(=O)c3ccncc3)[C@H]2C(=O)NC(C)C)cc1 103119765 CWNSBLHMHZQGGD-HSZRJFAPSA-N 428.492 3.765 0 3 IHAF O=C(Nc1cc(Cl)ccc1F)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201467304 BNYBCZVVKVLVJW-QGZVFWFLSA-N 433.892 3.819 0 3 IHAF CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCCN(C)C)n3)s2)n1 1616771 SGZRZEWIBATVCM-UHFFFAOYSA-N 446.671 3.970 0 1 IHAF COCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410218 RGZHUFBEBCJKIE-UHFFFAOYSA-N 427.545 3.807 0 1 IHAF O=C1[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccccc3)[C@@H]2C(=O)N1c1ccccc1 101811809 JFRUGQFTTBDOKA-URXFXBBRSA-N 434.455 3.832 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32 61924474 MWZXYPPIOWWIFA-GOLUVYILSA-N 432.557 3.589 0 3 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@@H]2C 2356480078 NYHXCNKVSOIARD-IHOXHBLRSA-N 446.628 3.656 0 1 IHAF CC[C@@H](NC)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 34894694 BIFUBTLJPKQHCM-IAQYHMDHSA-N 446.548 3.624 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](CCCN1CCNCC1)(c1ccccc1)C(=O)N2 219446892 KFIVPTATRDZUEY-AREMUKBSSA-N 430.552 3.882 0 1 IHAF CCn1cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1 84616004 QZXMREJVHYOFOD-UHFFFAOYSA-N 433.468 3.837 0 1 IHAF O=C(/C=C/c1ccc(O)cc1)Oc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1O 238755545 GLKGRKVISHNRJV-XCVCLJGOSA-N 432.384 3.901 0 1 IHAF Oc1nc2ccccc2n1C1CCN([C@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 95568433 XMPUEPCJYBMDHR-QFIPXVFZSA-N 429.528 3.565 0 3 IHAF C[C@H]([C@@H]1CC[C@H](CO)CN1)[C@@]1(C)C2=CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C[C@@H]1O 255211744 GCDHTUKGDAYFNZ-QDFFDVMASA-N 429.645 3.814 0 1 IHAF COC(=O)c1c(CC(=O)O)[nH]c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1C 586989680 OQXVHPCZHDNNHH-UHFFFAOYSA-N 442.427 3.869 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cnc(Cl)[nH]c-2n1 587106458 CQRPEXUOGNTQCT-LLVKDONJSA-N 431.827 3.503 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2cccc(Cl)c2)N=C1C(=O)O 587459345 CRRRNGRBDNPSJY-JOCHJYFZSA-N 442.855 3.580 0 1 IHAF O=C(c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1)N1CCN(CCO)CC1 587959711 SRZFCPAHWQDBRR-UHFFFAOYSA-N 440.547 3.571 0 1 IHAF CCOC(=O)C[C@]1(c2cccc(F)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627015 FCONSXBVCKMQBL-FXAWDEMLSA-N 441.377 3.520 0 1 IHAF C[C@@]1(c2ccnc(Br)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641571 PPFIOTMLJDYLEU-CJNGLKHVSA-N 431.208 3.605 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962705169 JNUNHYFORSQRRB-FOIQADDNSA-N 443.393 3.733 0 1 IHAF CCOC(=O)CCCCC[C@@]1(c2ccc(CN3CCC3)cc2)c2nn(C)cc2CCN1C 963955104 NRLZBEYLFOQYMY-AREMUKBSSA-N 438.616 3.871 0 1 IHAF c1ccc(CN2CCN(CCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1 1772581076 GXNHZZZWVGGZPO-UHFFFAOYSA-N 438.579 3.671 0 1 IHAF CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCC[C@@H]2c2cccnc2)nn1 11786464 ONLAANFCIRUHFH-OAQYLSRUSA-N 435.503 3.780 0 1 IHAF COc1cccc([C@@H]2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)c1 13125836 YSFWERVWMUUCBI-QFIPXVFZSA-N 438.480 3.644 0 3 IHAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 169342252 LDXRVNCFKKSLBP-MAUKXSAKSA-N 443.931 3.900 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 169692331 YWYKRTJBNVIINV-CABCVRRESA-N 427.507 3.626 0 1 IHAF COc1ccc(Cn2cc(C(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc1OC 1857773073 ACIHNQCJBNSUGG-UHFFFAOYSA-N 433.443 3.852 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 768866 QRQVVCFAQRHMJD-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1 4207328 SQKHVEGXNYXOIB-RBBKRZOGSA-N 425.916 3.561 0 1 IHAF O=C(OCc1ccc(CN2CCC(O)CC2)o1)[C@](O)(c1ccccc1)C1CCCCC1 13602065 LRFRYNNSTCOFES-VWLOTQADSA-N 427.541 3.748 0 1 IHAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2F)CC1 13823480 RYQFNVDIVFBVPT-UHFFFAOYSA-N 425.529 3.700 0 1 IHAF O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@@H](C(=O)O)c1cnc2ccccc2c1 13860629 FIEWTBHPTPMJPY-OAQYLSRUSA-N 432.524 3.685 0 1 IHAF CC(C)Oc1cccc2c1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26025888 VOHHZFYDRVUHCT-UHFFFAOYSA-N 444.292 3.740 0 1 IHAF COc1ccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 38309272 WLSUHIWUCZVUGX-KRWDZBQOSA-N 425.447 3.997 0 1 IHAF CCCCOCCCNC(=O)CN(C)C(=O)c1csc(-c2ccccc2OCC)n1 82073800 FQFWWCKUOOADQL-UHFFFAOYSA-N 433.574 3.604 0 1 IHAF Cc1cccc2cc(Cn3nc(Cl)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12 88346152 UAFSATSBMZSOOD-UHFFFAOYSA-N 434.862 3.862 0 1 IHAF COc1c(Br)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565607 XXQDZBMPNLJXRN-UHFFFAOYSA-N 441.684 3.626 0 1 IHAF CSc1nc(C)cc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172421 DUMOSCFSXWERAB-APWZRJJASA-N 448.596 3.987 0 1 IHAF Cc1ccccc1CN(C)C(=O)c1cc(-c2nnc(O)n2-c2ccccc2C)c(O)cc1O 114306420 QGYYPEAGMFUZJL-UHFFFAOYSA-N 444.491 3.940 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(C)(=O)=O)no2)cc1C#N 117410355 OFRQMGXNQRVMGN-IBGZPJMESA-N 438.509 3.599 0 1 IHAF CCCCOC(=O)Nc1ccc(S(=O)(=O)n2cc(-c3cccs3)[nH]c2=O)cc1C 169331069 KXKKXBMXFXKZAU-UHFFFAOYSA-N 435.527 3.799 0 1 IHAF CNc1nc2cc3c(cc2cc1Cc1c(=O)[nH]c(C)c2cc(OC)c(OC)cc12)OCO3 201605091 CCOLHPSRQAWQTN-UHFFFAOYSA-N 433.464 3.763 0 1 IHAF Nc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 223026408 RTRSYPWGOWQDFI-CMDGGOBGSA-N 449.518 3.929 0 1 IHAF CC(C)[C@@H](CN1CC[C@@](C)(c2ccccc2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473113207 HWLXXPDFUVISBV-NGURIHQZSA-N 449.639 3.847 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)c(F)cc3[nH]2)cc1 586926289 NLKLEUVIJQZPBD-UHFFFAOYSA-N 425.279 3.684 0 1 IHAF Ic1cccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586966343 BUPVFMPFLWWJPE-UHFFFAOYSA-N 435.250 3.905 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2nc(C(F)(F)F)ncc2[nH]1 587181526 UEKZTIYOCOJNLF-ZCFIWIBFSA-N 436.179 3.811 0 1 IHAF CN[C@@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587226013 OCCAHHKMJZYEON-IBGZPJMESA-N 427.917 3.721 0 1 IHAF COC(=O)c1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1OC 587258298 FUMLGEWZKYWWNF-SFHVURJKSA-N 432.480 3.930 0 1 IHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587410890 GXTXIBXMWBFQDF-DQEYMECFSA-N 447.443 3.718 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704232 IANMDSOLFWVRRS-HUTHGQBESA-N 448.258 3.929 0 1 IHAF COc1ccc2c([C@]3(C(O)O)N[C@@H](C)Cc4cc(Br)c(F)cc43)cccc2c1 587804837 CBQRMXOCYVVWFS-YTEVENLXSA-N 446.316 3.839 0 1 IHAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2CC[C@@H]3C(C)(C)[C@H]4C[C@@]23C1=C[C@@H]4OC(=O)C=C(C)C 2356380539 JQLIAXTXXMKSKB-AQFKEFTOSA-N 432.513 3.672 0 1 IHAF COc1ccc([C@@H]2[C@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104115 UWUUTKKGLWWIFR-JWQCQUIFSA-N 449.595 3.986 0 1 IHAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1 38254004 QWWONSXJFKCKMF-UHFFFAOYSA-N 433.429 3.848 0 1 IHAF O=S(=O)(N[C@@H]1CCN(c2ccnc3ccccc23)C1)c1ccc(OC(F)(F)F)cc1 45302765 GJVHTKWYFUZROE-CQSZACIVSA-N 437.443 3.691 0 1 IHAF CC[C@@H]1/C(=C/c2ccccc2-c2ccccc2)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53651125 HWZSPQKHQXMRHQ-QFVADWCQSA-N 442.515 3.940 0 1 IHAF CN1CCN(C(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)CC1 87657503 AMHXVALGTLRIMQ-UHFFFAOYSA-N 443.595 3.681 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2Cl)(C(F)F)[C@H]2C[C@H]2O1 213834388 INIRAFGCTHHCSF-UCMVZMLTSA-N 427.238 3.835 0 1 IHAF CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)CC=CCCC(=O)N1 254135317 ZJNCEHKQJIBTBX-AZUAARDMSA-N 434.964 3.921 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc4nnn(C)c4c3)c2cn1)c1ccc(F)cc1 261083577 CCKZGRNCNBXTAV-GFCCVEGCSA-N 430.447 3.928 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586946645 SKJMEWQGUDAEAS-NSHDSACASA-N 441.887 3.927 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C5CCC(N)CC5)[nH]c4c3)cc2)CC1 587256697 NWINKWPBTDBXCB-UHFFFAOYSA-N 446.599 3.548 0 1 IHAF CN(C)Cc1csc([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140203 JPONMVUROLENNQ-JLTOFOAXSA-N 437.587 3.776 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Cl)cc1C(=O)O 963154343 WYNNQXAPDGDGSU-UONOGXRCSA-N 438.889 3.831 0 1 IHAF COC(=O)CCCCCCOc1c(OC)cc(/C=C/C(=O)N2CCC=CC2=O)cc1OC 1772620666 VGFXTQSAJPLRDY-OUKQBFOZSA-N 445.512 3.534 0 1 IHAF CN[C@H]1CCN(c2ccc(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2Cl)C1 1857591266 LVJCIECXNXBMIJ-HNNXBMFYSA-N 444.004 3.611 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)COC)cc21 1857603485 SRNBACLRHALGLJ-UHFFFAOYSA-N 429.520 3.603 0 1 IHAF COc1cc2oc(C(=O)OCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC 1857654480 TVAFVIMAUJSJNE-UHFFFAOYSA-N 437.492 3.879 0 1 IHAF O=C(Nc1ccc(CCN[C@@H](CO)c2ccc(O)c3nc(O)ccc23)cc1)c1ccccc1 1857774221 SMXILLZGFWFHSJ-QFIPXVFZSA-N 443.503 3.764 0 1 IHAF Cc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCc1ccccc1 2356606908 INXGINIDTDLNDD-ACECRKOXSA-N 428.598 3.574 0 1 IHAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n1 2356855127 QZOPHMXSAQKMAM-PWRODBHTSA-N 431.540 3.722 0 1 IHAF COC(=O)c1ccccc1NC(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 8611656 LAAMQVJCPNVJSJ-UHFFFAOYSA-N 429.476 3.998 0 1 IHAF Brc1cccc(Nc2ncnc3cc(NCCCN4CCOCC4)ncc23)c1 21289189 WPUBKZIJROOKPL-UHFFFAOYSA-N 443.349 3.665 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26500921 SOAAQDRMUAREJG-DZWLGQNJSA-N 438.605 3.860 0 1 IHAF CCOC(=O)C(=O)c1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(Cl)cc1 28116198 OHWMPALCJWKKQB-UHFFFAOYSA-N 426.277 3.931 0 1 IHAF CS(=O)(=O)Cc1[nH]c2cc(S(C)(=O)=O)ccc2c1Sc1ccccc1Cl 28378075 SIATYTSEUSJUSR-UHFFFAOYSA-N 429.972 3.921 0 1 IHAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccc(Cl)cc1 28702169 HXDNDDKDZRUZOY-LJQANCHMSA-N 442.903 3.769 0 1 IHAF COc1ccc2c(c1)S(=O)(=O)[C@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2 43119503 YZSDHSPCNCYZKJ-UZUQRXQVSA-N 431.554 3.856 0 1 IHAF C[C@H]1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)[C@H](O)C1 69482032 GDFVLFBHNREYBP-WYZMWODYSA-N 448.644 3.735 0 1 IHAF biogenic,in-vitro N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72317586 HDVDLEPVLVTECB-RBZQAINGSA-N 429.520 3.977 0 1 IHAF C[C@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)CC(=O)OCC1c2ccccc2-c2ccccc21 95535255 JCGHBQGDWURLIP-HJPURHCSSA-N 425.525 3.931 0 1 IHAF CNC(=O)[C@@]1(O)C(=O)n2c(c(OC)c3cc(Cl)ccc32)-c2[nH]c3ccc(Cl)cc3c21 96085375 IHIARQAFKOOAQT-OAQYLSRUSA-N 444.274 3.692 0 1 IHAF in-vitro Cc1cc(N(C)C)nc(N[C@H]2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)CC2)n1 101296956 IWKUJGHAXCSSRL-WKILWMFISA-N 437.466 3.903 0 1 IHAF CCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(Cn2cncn2)cc1 103244552 GEMIRAGHXRRIJW-UHFFFAOYSA-N 442.541 3.627 0 1 IHAF Cc1cc(C)cc(Cn2c(=O)cc(C)n([C@@H]3C=C[C@H](OC(=O)c4ccccc4)C3)c2=O)c1 103300355 QTCIKHFMJXQHOE-PKTZIBPZSA-N 430.504 3.710 0 1 IHAF COC[C@H](O)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)COC(C)C)cc2)cc1 197952567 DPDISPDPDGSFCC-FCHUYYIVSA-N 432.557 3.563 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C12CCCC2 203355397 IKZCFKURZZCJHU-MOPGFXCFSA-N 434.945 3.909 0 1 IHAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4ncccc4C(F)(F)F)CC3)ccc2o1 299830693 OSIAYIWMKQTGQF-UHFFFAOYSA-N 447.413 3.986 0 1 IHAF CCS(=O)(=O)c1cccc(Cc2nc3cccc(I)c3[nH]2)c1 586921407 HTCYTDLDQFYQCM-UHFFFAOYSA-N 426.279 3.552 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(C(=O)O)c2[nH]1 586934944 DOZYTBQPGRBVAY-MRXNPFEDSA-N 433.555 3.651 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3c(C)c(Br)cnc3[nH]2)cc1 587225098 NDULGRCUULSIHE-UHFFFAOYSA-N 432.278 3.527 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)c(F)cc3[nH]2)cc1 587228164 HLBHABDIMGKFNW-UHFFFAOYSA-N 435.253 3.963 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)O2 587409572 MOQOCYXMRVQGKG-HSZRJFAPSA-N 428.554 3.878 0 1 IHAF CN(C)C(=O)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570480 IYCVOEDXLGSBCU-WIOPSUGQSA-N 433.460 3.736 0 1 IHAF COc1cc(N2CCOCC2)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584767 AXBLIJKWTOLWMF-RDGATRHJSA-N 433.460 3.940 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842279 UBOBFJDNDDMJTB-HUTHGQBESA-N 447.757 3.687 0 1 IHAF COC(=O)c1ccccc1-c1c2ccoc2c(OCCN2CCOCC2)c2oc(=O)ccc12 653769911 CWOKODHNYYSMJN-UHFFFAOYSA-N 449.459 3.704 0 1 IHAF COC(=O)c1ccccc1NC(=O)C[C@]1(C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962624907 LJEAEMMHRCGLMU-OYLFLEFRSA-N 426.513 3.611 0 1 IHAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N(C)C)cc1OC 767763 UWYUTIDWRQAFBU-IEBWSBKVSA-N 433.302 3.646 0 1 IHAF COC[C@@H](C)NCc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 12026074 ACIFSDKVAYNCNV-GOSISDBHSA-N 438.547 3.834 0 1 IHAF Nc1nc(N)c(-c2ccc(NC(=O)c3ccncc3)cc2)c(COCc2ccccc2)n1 14970713 VARCCLXJDPYZBP-UHFFFAOYSA-N 426.480 3.672 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(F)F 27632166 FKZOXEDUAJXTNL-DSJMHWKBSA-N 435.252 3.666 0 1 IHAF CCn1c(COc2ccc(OC3CCN(C(C)=N)CC3)cc2)nc2cc(C(=N)N)ccc21 28370818 MAQFMHUNFYHPCS-UHFFFAOYSA-N 434.544 3.760 0 1 IHAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1cccc(Cl)c1)c1ccc(-n2ccccc2=O)cc1 28822857 FRNBTMSUUBMYTQ-LEWJYISDSA-N 435.911 3.572 0 1 IHAF COc1ccc(OCCN(CC(=O)NCC(C)C)Cc2ccc(F)c(F)c2)cc1OC 40423648 WFOCTQOYUGMQEA-UHFFFAOYSA-N 436.499 3.635 0 1 IHAF O=C1S/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N1CC(O)(O)C(F)(F)F 49802565 PHZPLFCXVFNQOA-GDNBJRDFSA-N 425.384 3.758 0 1 IHAF O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CC1 71319367 LMSJYUZNYIXVAJ-SJORKVTESA-N 437.462 3.893 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 82147332 XPMJNQFUPKWTPP-NHRGSCSFSA-N 449.599 3.801 0 1 IHAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3CC2CCCC2)c1 95893720 RJDCFHZUFBFJNX-RBZQAINGSA-N 426.582 3.523 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95893968 RIFWPBNOCRQOJN-RJGXRXQPSA-N 449.457 3.986 0 1 IHAF COCCn1c2c(c(O)nc1=O)[C@@H](c1ccccc1Cl)C1=C(O)c3ccccc3C1=N2 103634133 LTBWKYABJMEKMJ-INIZCTEOSA-N 435.867 3.798 0 1 IHAF COc1ccc([C@@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@H]2COC(C)=O)cc1O 238779962 FWNLFZFNVPGCRC-FPTDNZKUSA-N 438.432 3.953 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257449786 IWRHKMTUIIDCDO-FLEULVTCSA-N 448.644 3.880 0 1 IHAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc1OCCc1ccccc1 261156461 QCBXRMVDVAHCPR-KMKACBPASA-N 429.560 3.620 0 1 IHAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)Nc5ccccn5)cc4)c(=O)c23)cc1 299867145 XKJLJXVWBJDJOU-UHFFFAOYSA-N 439.431 3.697 0 1 IHAF CCOC(=O)C[C@H](Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(=O)OCC 586990066 URASATWFQCLMSZ-AWEZNQCLSA-N 433.460 3.827 0 1 IHAF C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338976 CXBPAXVLPLADDI-OFVILXPXSA-N 431.419 3.945 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587737236 YXKNZDRGTVVMHC-LZVRBXCZSA-N 446.288 3.822 0 1 IHAF COc1ccc(OCc2cn(Cc3cc(=O)oc4ccc(Br)cc34)nn2)cc1 653751736 SFHOXYYTCYMLPU-UHFFFAOYSA-N 442.269 3.783 0 1 IHAF O=C(O)CCCOc1cccc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962622010 APTAZDICOIUFFP-BEFAXECRSA-N 439.386 3.517 0 1 IHAF CN1CCc2c(Br)cccc2[C@]1(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 963289659 QBONKOZYMJWEJL-FXAWDEMLSA-N 425.367 3.788 0 1 IHAF CS(=O)(=O)N1[C@H](c2ccccc2)CC=C(C(=O)O)[C@@H]1c1ccc(Br)cc1 1857542322 GQGNKGVQBPQQDY-ROUUACIJSA-N 436.327 3.908 0 1 IHAF O=c1c2cnn(-c3ccc(Cl)cc3)c2ncn1Cc1cn(-c2cccc(Cl)c2)nn1 1857769327 JIGQULBVYSYWTC-UHFFFAOYSA-N 438.278 3.518 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356306577 OFKLEHJOJSBRRY-OYRHQHFDSA-N 437.490 3.856 0 1 IHAF CCc1ccc([C@H]2CN3C(=O)CN(CCCOC)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2131335 ITVWUTZRWUGTPU-JIPXPUAJSA-N 445.563 3.798 0 1 IHAF biogenic CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cc(F)ccc2F)C[C@H]1C 2459327 WPEZPWXNCXCTTI-SECBINFHSA-N 445.285 3.826 0 1 IHAF C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)NC(=O)[C@H](N2CCCCC2)S3)C1 4035483 IDTSOTQCVWNYBM-LLJLJFOGSA-N 444.645 3.641 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4050888 LLXRMVQNNBKRGN-PMWMKWCKSA-N 444.531 3.897 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4055469 FNWMGENTLOLHRZ-UNMCSNQZSA-N 425.916 3.561 0 1 IHAF C[C@H]1CN([C@H](c2ccc(F)cc2)c2nnnn2Cc2ccccc2)C[C@@H](C)N1C1CCC1 62224989 ZICGCWZRKDXTNP-YDIMBITNSA-N 434.563 3.897 0 1 IHAF CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CNCC(=O)O)cc2)s1 95563636 NBYYZVWTHSGKSU-UHFFFAOYSA-N 442.516 3.965 0 1 IHAF O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccc(F)cc1 95604268 LBPYDPAJVXXFQE-OYRHQHFDSA-N 445.494 3.776 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894496 DOLIPALMSXMAIO-BHDDXSALSA-N 448.910 3.756 0 1 IHAF C[C@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1 103252143 OARXYWDYXBWAPJ-CNWYBHPASA-N 436.581 3.864 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(C(=O)NCCO)cc3)cc12 114710995 IAULYUMVWLNGJZ-UHFFFAOYSA-N 426.542 3.886 0 1 IHAF O=C1OC[C@H](Cc2ccccc2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116187233 BGJXMULJUXWUQQ-IBGZPJMESA-N 437.463 3.749 0 1 IHAF CNC(=O)c1sc2ncnc(N3CCC(COCCN4CCCC4)CC3)c2c1C(C)C 146321149 LPJLNHJKEVGNLA-UHFFFAOYSA-N 445.633 3.503 0 1 IHAF c1cc2ncc(N3CCOCC3)cc2cc1Sc1nnc2ccc(-c3cn[nH]c3)cn12 204983465 PYICCQVWUOKFSY-UHFFFAOYSA-N 429.509 3.655 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257474120 LLBKWFWTEWVDKM-SSPGUXMYSA-N 448.644 3.735 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 587489254 SZLYQSFJEDUYDZ-KOSHJBKYSA-N 439.464 3.544 0 1 IHAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569370 IAQOUXGTOLDUDR-YKSBVNFPSA-N 438.407 3.960 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587577449 KMPCRAWZSWDSTN-SQJMNOBHSA-N 433.460 3.837 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587708134 ZGZDSMWNQUJXBD-JDNHERCYSA-N 434.231 3.621 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587727171 AVVRWTCQTYMZMM-BBATYDOGSA-N 430.314 3.550 0 1 IHAF C=CN1CC[C@@H]([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)C1=O 963914324 HPMUFEQBASDGNA-GGUMNFRJSA-N 428.529 3.839 0 1 IHAF COc1cc(C2CC2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772592354 NCEDFFAACHBAKS-UHFFFAOYSA-N 437.477 3.666 0 1 IHAF COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(S(C)(=O)=O)cc4)c32)cc1 1857754220 YEETULVSGCSEKG-UHFFFAOYSA-N 441.530 3.957 0 1 IHAF Cc1cc(Nc2nn(C3CC3)c3cc(F)c(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911581253 MZQWXDJPRWWJNL-UHFFFAOYSA-N 448.495 3.722 0 1 IHAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356320839 QVTCFMYLOUITJV-QZNHQXDQSA-N 429.580 3.574 0 1 IHAF C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1 61959332 KXUMQIXBDPODJD-UHFFFAOYSA-N 443.555 3.864 0 3 IHAF Cc1cc(C)n2c(S[C@@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)nnc2n1 3651250 LFZVVLAFCFTDHE-IBGZPJMESA-N 439.566 3.553 0 1 IHAF CC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4cccc(F)c4)c32)cc1 8604636 KOHJYXHWRQZENM-UHFFFAOYSA-N 432.455 3.784 0 1 IHAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1ccnc2ccccc12 13589856 RHAOYCYQCFWYGZ-HSZRJFAPSA-N 439.471 3.913 0 1 IHAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@H]3CCc4ccccc43)C(F)(F)F)cc12 28465259 WGSIGPYXHNEBKE-SZNDQCEHSA-N 432.398 3.848 0 1 IHAF Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1 29041710 HZUKSEBFKWBMBQ-UHFFFAOYSA-N 432.484 3.877 0 1 IHAF CC(C)C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45287664 WSCMWUHPGDJGCX-GOSISDBHSA-N 435.499 3.889 0 1 IHAF Cn1cc2c(nc(NC(=O)Cc3c(Cl)cccc3Cl)n3nc(-c4ccco4)nc23)n1 45287964 AFSNHUCXKASIMR-UHFFFAOYSA-N 442.266 3.759 0 1 IHAF O=C(Nc1ccc(Oc2cccc3[nH]c(=O)[nH]c23)cc1)c1cc(F)cc(N2CCOCC2)c1 45336082 ISQURPOARMBRSX-UHFFFAOYSA-N 448.454 3.877 0 1 IHAF N[C@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O 49068975 NRSOKUKPKITAQK-QHCPKHFHSA-N 443.436 3.878 0 1 IHAF Cc1cc(C)cc(Cc2cc(Br)ccc2OCCn2ccc(=O)[nH]c2=O)c1 72127555 HTAAJWLCOHOZHF-UHFFFAOYSA-N 429.314 3.586 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@H]1C)CC2 95556089 CLVDOAYACKFXOJ-QBIMZIAESA-N 439.508 3.508 0 1 IHAF CN(c1ncccc1CNc1ccnc2[nH]c(-c3ccc(F)cc3)cc12)S(C)(=O)=O 95597573 SDORXEMEWLGYRX-UHFFFAOYSA-N 425.489 3.772 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)c1 95795575 LBULLCHVNRWRFY-GPUOULLFSA-N 447.579 3.922 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 95913856 PBLXVDNSLUFVHF-WLAFHLKWSA-N 446.628 3.944 0 1 IHAF biogenic,in-vitro CC(=O)c1ccc([C@@H]2C[C@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 102769424 JBHNBBAICUHQSU-KJJMTIBFSA-N 431.941 3.772 0 1 IHAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2ccc(O)cc2)cc1F 103222125 DICVYWJPSLTLRB-FQEVSTJZSA-N 442.516 3.912 0 1 IHAF CCC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116258718 VSSRRJPCGBYRMX-RUZDIDTESA-N 426.476 3.761 0 1 IHAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cccc(F)c2O1 143492517 MGAGVWUMKCXSFL-GOSISDBHSA-N 428.464 3.589 0 1 IHAF O=C1CCCN1CCOc1cc(-c2cn[nH]c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144864928 KYWJOLFAPAXGMA-JOCHJYFZSA-N 443.425 3.857 0 1 IHAF CN(C)c1cccc(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1 146464969 AKGNSNYGPWWAAI-UHFFFAOYSA-N 437.521 3.795 0 1 IHAF O=C(N[C@H]1CC[C@@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCCO1 166381933 DFGBXHILEMKPIA-ODOSVJCGSA-N 434.540 3.951 0 1 IHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NC[C@@H]1CCCO1)C21CC1 168445834 IVRUXPYIWXKXHV-ZWJWXYIHSA-N 445.357 3.511 0 1 IHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(COC)c2)c1 169707366 XWKLRJWPGLDHDY-FQEVSTJZSA-N 432.524 3.713 0 1 IHAF Cn1c(=O)c(OCCCN(CCc2cccnc2)Cc2ccncc2)cc2ccccc21 205179578 CGXZBGYVVFVKAH-UHFFFAOYSA-N 428.536 3.842 0 1 IHAF CCc1nn(C)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O 220262615 MJNSUGCWCAGANT-IBGZPJMESA-N 436.903 3.745 0 1 IHAF CC1(C)O[C@@]2(C=C3[C@H](CC[C@]45C[C@@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238781206 VMPSZFFQUKYFLS-NQSAPFBVSA-N 438.476 3.756 0 1 IHAF Cc1ccc2c(c1)OC[C@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]3C/C(=C\CCCC(=O)O)C[C@H]31)O2 253696102 DKVKSKXAJRIWHG-HZTJPLFESA-N 428.525 3.640 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257374923 AEDBOXCTQDATMF-ZMVNZGQQSA-N 446.628 3.944 0 1 IHAF endogenous,in-man N[C@@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 261153287 PILDZWLLMBHVDL-SMIHKQSGSA-N 428.536 3.550 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299881126 NLGDYWOVMANABD-VFSLUADLSA-N 428.916 3.860 0 1 IHAF CCOc1n[nH]c(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1Br 586979636 SLTLVCUOBLDUAE-UHFFFAOYSA-N 430.056 3.575 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587043265 YGQIIOJARGVNRA-WOJBJXKFSA-N 430.599 3.588 0 1 IHAF Brc1cc2nc(-c3ccc4ncc(I)n4c3)[nH]c2cn1 587186076 GEAGOPXGCRJYST-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240507 UZCINRDPKOPPOZ-XRFBYRFRSA-N 427.505 3.700 0 1 IHAF COC(=O)c1cc2nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c2c(F)c1Nc1ccccc1 587256918 VBYZZCAUDKUANR-OAHLLOKOSA-N 442.491 3.834 0 1 IHAF CC(C)(C)OC(=O)N1CCOC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347956 VVOLNICZNXCXBO-YKSBVNFPSA-N 443.471 3.896 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O 587467487 AHVJUHFMNIFMSL-QKFKETGDSA-N 435.517 3.725 0 1 IHAF C/C=C(/NOCC)[C@@H]1C(=O)C[C@@H](c2c(C)cc(C)cc2C)c2cc3c(O)nc(O)nc3nc21 587556556 XNOCIDNGYDQHIM-BXNQNWSHSA-N 448.523 3.994 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577015 IYXUXKGTXYVOQE-RDPSFJRHSA-N 433.416 3.682 0 1 IHAF O=C(O)CCN1N=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585093 BAQIXDVOTHXPIQ-URXFXBBRSA-N 430.416 3.530 0 1 IHAF Cc1c(C(=O)n2ncc3ccc(Cl)cc3c2=O)cnn1-c1ccc(Br)cc1 587650960 ISLGKBOPXUBLNU-UHFFFAOYSA-N 443.688 3.995 0 1 IHAF CCOc1ccc(-c2nn(C(=O)Cc3cc(C)[nH]n3)c(=O)c3ccccc23)cc1OCC 587670161 PHNHETCPMWGNPF-UHFFFAOYSA-N 432.480 3.775 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587739260 AEODHKNLZAGTIC-OBVPDXSSSA-N 435.337 3.519 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OC 587765664 DDJOYHOHIQIBBB-BJOHPYRUSA-N 441.297 3.641 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(CNc4ccccc4)c3)CC2)CC1 618009447 DBUNJOOHQDZBAP-UHFFFAOYSA-N 435.660 3.883 0 1 IHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)no5)cc4)c12)CCC3 1857540806 YCZXESZKFMDAKR-UHFFFAOYSA-N 442.401 3.510 0 1 IHAF CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@@H]2CC(C)=CCC[C@@H](C)[C@H]2CC[C@@]1(C)O2 2356595728 QZBVUJFNAUZPBE-VJHUVBOPSA-N 434.529 3.796 0 1 IHAF O=C(Nc1ccc(-n2cccc2)cc1)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)N=C2O1 205233213 HLMCLFYXBDVWCT-UHFFFAOYSA-N 445.454 3.720 0 3 IHAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)c1 4080184 MJUSYWGVDJRFSD-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCc1ccc(Cl)cc1 8604574 GCFYZDURJYPKHE-LLVKDONJSA-N 426.826 3.593 0 1 IHAF NC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237769 OREYHRFTKKKARD-JOCHJYFZSA-N 440.478 3.588 0 1 IHAF COc1cc(/C=C\c2ccc(OC)c(NC(=O)OCCN3CCOCC3)c2)cc(OC)c1 40392120 UXWOZMIAIAGKNL-PLNGDYQASA-N 442.512 3.764 0 1 IHAF COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459605 KKRIDZFMAZZRSU-QFIPXVFZSA-N 425.485 3.837 0 1 IHAF CC(C)(C)OC(=O)N1CCC(CCCC(=O)Nc2ccc3c(c2)CCS3(=O)=O)CC1 84690297 LQIXWOTXLOMZTN-UHFFFAOYSA-N 436.574 3.772 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95866276 YAIRICJOSHUVPF-GNKBHMEESA-N 434.486 3.803 0 1 IHAF Cc1cc(C)cc(Cn2c(=O)cc(C)n([C@H]3C=C[C@H](OC(=O)c4ccccc4)C3)c2=O)c1 103300353 QTCIKHFMJXQHOE-GOTSBHOMSA-N 430.504 3.710 0 1 IHAF COc1cc2nc(N3C[C@@H](C)C[C@@H](C)C3)nc(NC3CCN(C(C)=O)CC3)c2cc1OC 149517325 JKXZQZYHRDNQDE-IYBDPMFKSA-N 441.576 3.552 0 1 IHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(I)cc1Cl 169368610 CITPUJYNYUEWLI-SEDZQICESA-N 443.712 3.984 0 1 IHAF COC[C@@H](C)N1C(=O)[C@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201267529 MVNFTSJOKCJMGW-FEBZKBLDSA-N 439.600 3.548 0 1 IHAF COc1ccc2[nH]cc(CCn3cc(NC(=O)c4ncoc4-c4cc(C)no4)cn3)c2c1 201514374 ICDWCKYUKVRIPV-UHFFFAOYSA-N 432.440 3.819 0 1 IHAF CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4nccc(O[C@@H]5CCCN(C)C5)n4)c3c2)o1 204759482 CIWKLGOVYCXUEM-MRXNPFEDSA-N 433.516 3.968 0 1 IHAF CCC(=O)N1CCN(Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)CC1 223058028 OKCQFTWHXBDEDJ-UHFFFAOYSA-N 442.523 3.866 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(C)(F)F)cc1F 226100572 FXGBDOOFJISKMB-FEUHOPSXSA-N 428.386 3.746 0 1 IHAF O=S(=O)(NCc1nc2c(Cl)cnc(Cl)c2[nH]1)c1ccc(Br)s1 586942738 PURMAYHMYYYHIS-UHFFFAOYSA-N 442.147 3.567 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(CCN(C(=O)OCc4ccccc4)C/C1=C\N(C)C)[C@@H](C2)C3=O 587435394 GBTWZRMHIWKHDK-UOYZQNKBSA-N 448.519 3.669 0 1 IHAF C[C@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556266 JCAGMAQYQRGMPL-DENIHFKCSA-N 443.452 3.780 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1ccc(OC(F)(F)C(=O)O)cc1)NCC21CCOCC1 963186997 HEPSUXOKRRPIFN-IBGZPJMESA-N 449.450 3.501 0 1 IHAF Cc1ccc([C@@]2(c3ccc(CN4CCOCC4)cc3)c3nn(C)cc3CCN2C)c(C)c1 963955435 PUVFVGMDTPTXED-MHZLTWQESA-N 430.596 3.649 0 1 IHAF COc1ccc(-c2nc(NCC(=O)N3CCOCC3)sc2-c2ccc(OC)cc2)cc1 1772587175 WKGUHWXOSDQCCC-UHFFFAOYSA-N 439.537 3.765 0 1 IHAF O=C1N[C@@H]2[C@H](CCCCCc3cn(Cc4ccc(C(F)(F)F)cc4)nn3)SC[C@@H]2N1 1772592743 WSBJOBDGWVBZSP-BZSNNMDCSA-N 439.507 3.614 0 1 IHAF CC(=O)N[C@@]1(CO)CCc2ccc(-c3nnc(-c4ccc(OC(C)C)c(C)c4)o3)cc2C1 1772649778 AICSALBSALSCEK-VWLOTQADSA-N 435.524 3.855 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@H]1O 2356523677 AOFNODJZGVWRKI-NCSLQYKFSA-N 429.605 3.554 0 1 IHAF COc1c([C@@H](CC(C)(C)O)OC(C)=O)ccc2c1Oc1c(O)cc(C)cc1COC2=O 2356854423 ROOKOBLAFUOGRQ-GOSISDBHSA-N 430.453 3.937 0 1 IHAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCc1ccccc1N 770326 XHWPCIZKCQNJGH-UKILVPOCSA-N 444.535 3.752 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049001 JPIVYHQXIDSWJP-YHBQJITHSA-N 448.336 3.746 0 1 IHAF COc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N3CC2 27205825 DPTUFTUPBGLEMN-QHCPKHFHSA-N 445.906 3.845 0 1 IHAF CCOC(=O)C[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(F)cc1 35049997 IVQZDBPGFLSXBF-LJQANCHMSA-N 442.468 3.519 0 1 IHAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@H]3COC[C@@H]32)cc(OC)c1OC 85692568 ACOTVOLTWBSZAM-FTRWYGJKSA-N 430.497 3.689 0 1 IHAF biogenic COc1cc(C(=O)c2c(OC)cnn([C@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 95573574 VQJIBURSEDNDDM-QGZVFWFLSA-N 444.491 3.595 0 1 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc(F)cc1 95894217 SXCZHWGWCCEFBQ-OYRHQHFDSA-N 432.495 3.824 0 1 IHAF CN(C)C(=O)c1ccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)cc1 96168804 GJDVEXYGXHBDQB-UHFFFAOYSA-N 425.492 3.661 0 1 IHAF O=C1N(Cc2ccc3c(c2)OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173046 ONVQIMRWQOAOKB-UHFFFAOYSA-N 430.508 3.768 0 1 IHAF Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)[C@H]1CC[C@H](C2)N1CCO 100633058 AGWMWURSZACDEW-OPAMFIHVSA-N 435.549 3.546 0 1 IHAF Cn1nc(-c2cccc(OC(F)F)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1 150175316 ZDXFHODTYSFKDG-HXUWFJFHSA-N 428.439 3.602 0 1 IHAF O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(O)cc4[nH]3)ccnc2N1 150311810 TZHMJQXRGXBECU-FKBYEOEOSA-N 426.432 3.983 0 1 IHAF CCCSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 169689032 HEAOQBLZPLOASJ-HUUCEWRRSA-N 445.497 3.928 0 1 IHAF NC1=N[C@@](c2cc(Nc3ncnc4cc(Cl)cnc34)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220653083 IIDQFKOUXAAVEJ-GEDNVKPRSA-N 434.809 3.755 0 1 IHAF CCO[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1cc(OC)c(OC)c(OC)c1 238747723 POCFXRQVXBCARH-RHGYRFJNSA-N 430.497 3.852 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(C)(C)C4)c3F)C2)cc1 261172337 TZNAWRIWPBUVKL-OXJNMPFZSA-N 441.551 3.707 0 1 IHAF COc1ccc(-c2oc3c(CC=C(C)C)c(OCC(=O)O)cc(O)c3c(=O)c2O)cc1 473091841 RKLHJDGHIDTGGK-UHFFFAOYSA-N 426.421 3.852 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(C(=O)O)cccc4[nH]3)cc2)cc1 586945077 VDNBYWGMVOCNFO-UHFFFAOYSA-N 449.488 3.609 0 1 IHAF CN(C)C(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000201 GRWVSBBUWJGTKB-HNNXBMFYSA-N 426.318 3.751 0 1 IHAF CCOC(=O)Cn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl 587551112 DGMASRGOFUDSNM-GHTZIAJQSA-N 442.855 3.817 0 1 IHAF CCNC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587567935 AVDXIVDXTGLUPG-RCZVLFRGSA-N 449.459 3.619 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766112 FHXLYSZHIUSXMI-XUSGNXJCSA-N 446.320 3.878 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(Cc3ccc(Br)cc3C2)N1 962624225 BHDBLHRHUPJIBH-KBXCAEBGSA-N 442.231 3.941 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCC(F)(F)C1 1857655530 UAKLITDMWWPMJS-IRXDYDNUSA-N 436.524 3.995 0 1 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61908271 BLFFYKFOXCNKCT-HXUWFJFHSA-N 443.500 3.660 0 3 IHAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491966 DVEBNHNXZUIZFO-NRFANRHFSA-N 440.540 3.504 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCC(C)(C)CO)cc1 4080626 OYZYJPSOKIWCLJ-PZJWPPBQSA-N 447.938 3.772 0 1 IHAF Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)CN(C(C)C)C(C)C 13555956 SRFHYDJFFURQPU-QHCPKHFHSA-N 435.568 3.658 0 1 IHAF O=C(OC[C@H]1OC(c2ccccc2)O[C@H](COC(=O)c2ccccc2)C1O)c1ccccc1 14686981 QUAGRSUQVIEFQA-FYGZEEIGSA-N 448.471 3.544 0 1 IHAF biogenic N[C@@H](Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(=O)[nH]c3)c2)c(Cl)c1)C(=O)O 26996677 RTUHLGJHVFMZPW-KRWDZBQOSA-N 449.290 3.725 0 1 IHAF CC(C)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC1 32016746 VWUYHEKVBSQYAB-UHFFFAOYSA-N 445.441 3.637 0 1 IHAF Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1 40897030 DFRRWIGBGSRDTE-UHFFFAOYSA-N 448.542 3.792 0 1 IHAF O=C(Nc1ccc(O)cc1)c1ccc(N2CCN(C(=O)NCc3ccccc3)CC2)cc1 40898571 YYDORONLEBDULZ-UHFFFAOYSA-N 430.508 3.676 0 1 IHAF CCN(CC)Cc1cn2c3c(cccc13)[C@H]1Cc3ccccc3N1C1=C2C(=O)N(C)C1=O 40913702 IJARDWHSDQWBSQ-OAQYLSRUSA-N 426.520 3.768 0 1 IHAF CCNc1nc(NCC(C)(C)CNC(=O)c2ccoc2)nc2cc(OC)c(OC)cc12 82119436 BNAIITNXVUFFQC-UHFFFAOYSA-N 427.505 3.540 0 1 IHAF CCc1ccc(C(=O)n2nc(C)c3cccc(Oc4nc(OC)cc(OC)n4)c3c2=O)cc1 103296217 UUCWIJMKBHGCIM-UHFFFAOYSA-N 446.463 3.555 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3cscn3)CC2)cc1)N1Cc2ccccc2C1 167799498 AGXWMCHYXXGWRQ-UHFFFAOYSA-N 433.537 3.653 0 1 IHAF CC(=O)N1CC(CN(C)Cc2cnc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3c2)C1 215848610 BQMOHLGGHREEOB-UHFFFAOYSA-N 442.523 3.722 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3-c3cnc(N4CCOCC4)nc3)cc2F)cn1 224727530 MPQJIGZYZHIWEK-UHFFFAOYSA-N 428.471 3.826 0 1 IHAF COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2cnc(O)nc2)c1 299837099 PPCTVSXAPSLUNU-UHFFFAOYSA-N 441.447 3.757 0 1 IHAF CCCC(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O 473136300 POSJNJWVFKIYIA-QFIPXVFZSA-N 429.561 3.629 0 1 IHAF CCC(C)(C)[C@]1(C(=O)N2CCC[C@H]2C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3 587519359 ZZWKIRVVVJPVPB-UQBPGWFLSA-N 427.541 3.870 0 1 IHAF Cn1nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1C(F)(F)F 587656078 VUYSWYHNCJMCAB-UHFFFAOYSA-N 434.324 3.783 0 1 IHAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@@H](C)C(=O)NCCF)cc3)C2)c1F 1772606531 MVLJQNZGOWDXTD-VQIMIIECSA-N 432.515 3.890 0 1 IHAF Cc1nn(Cc2ccc(-c3nc4ncc(Br)cc4[nH]3)cc2)c(C)c1CC(=O)O 1772646656 WRUAIVHKDNYTOS-UHFFFAOYSA-N 440.301 3.876 0 1 IHAF O=C(c1cc(Cc2nnc(O)c3ccccc23)ccc1F)N1CCC2(CCNCC2)CC1 1857750105 JTEIMHCNAYARNT-UHFFFAOYSA-N 434.515 3.671 0 1 IHAF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@@H]1CC[C@H]3[C@]1(C)CCCC(C)(C)C1 2356801139 RJRPXXCTMOLUOW-BMKMIDENSA-N 436.545 3.976 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1 13657000 BYWQTSOBKHONAO-YADARESESA-N 433.508 3.545 0 3 IHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N32)cc1 12360849 SDAVSHBEXSOEJO-RCZVLFRGSA-N 429.520 3.804 0 1 IHAF biogenic CCCCc1ccc(Cc2c(CC)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccn23)cc1 13758491 JCHWCQDRIDQFBJ-UHFFFAOYSA-N 436.508 3.567 0 1 IHAF C/C=C1\CO[C@](C(=O)NCCN2CCOCC2)(C(F)(F)F)C=C1C=C1CCCCC1 13828930 YNQNMLPHQSGREN-FXNUXSGLSA-N 428.495 3.529 0 1 IHAF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(F)cc1)C2 26835646 DPMXOIFDTSTMKM-NQRVDGKMSA-N 429.273 3.884 0 1 IHAF COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27733045 KEBVWAWRPKKKAC-RTWAWAEBSA-N 432.517 3.508 0 1 IHAF CN[C@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27996442 LNTNNMBWJUVBRJ-GHMZBOCLSA-N 441.425 3.627 0 1 IHAF N[C@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72172251 HDVDLEPVLVTECB-KMDXXIMOSA-N 429.520 3.977 0 1 IHAF Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1 84597551 HIKMLZGDNIUJMD-AOYPEHQESA-N 441.575 3.762 0 1 IHAF CO/C(=C\c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O 84670269 VLXSUZGXOKQPHM-JVBNVIDGSA-N 443.297 3.730 0 1 IHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 95584090 FJAAWVMHLYYWAT-UHFFFAOYSA-N 444.019 3.707 0 1 IHAF Cn1cnc2cc(C(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)cnc21 96170135 VUWTZVCZSYOLAX-UHFFFAOYSA-N 443.894 3.856 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@@H]1C[C@H]2O[C@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 102223048 NJZQHRULNYNEOM-PQNGQFLHSA-N 436.485 3.957 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916739 OALMMFINXVAOEX-FDDCHVKYSA-N 441.553 3.858 0 1 IHAF CN(C)C(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002601 XHFDXRHUUWRKKF-ZZXKWVIFSA-N 428.286 3.969 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ncc[nH]c-5n4)c3n2)cnn1C 587130842 YGYZMNVVHQPCMQ-UHFFFAOYSA-N 435.442 3.621 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587769574 ODBFONQUXSPIBX-PCFDJQJPSA-N 446.320 3.700 0 1 IHAF CCN1c2ccccc2[C@@]2(CS1(=O)=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587845346 QISRRFRHNJARDB-CWTRNNRKSA-N 439.350 3.536 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4cccnc4)nn3)cc2)c1C(F)(F)F 1857634281 MDPAPEUNDJZWOQ-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(CC3CNC3)cccc12)C1CC1 1857767611 HXAYGLHLAFKIJD-CYBMUJFWSA-N 425.939 3.982 0 1 IHAF Cn1cncc1[C@@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857769275 CXIHYRCLQUIVJD-MSOLQXFVSA-N 428.872 3.899 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356306573 OFKLEHJOJSBRRY-CUYJMHBOSA-N 437.490 3.856 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356471044 IZSOKVKTMKUCGT-FMIKUDNZSA-N 448.644 3.735 0 1 IHAF O=C1[C@H]2[C@H](C=CC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CCN1Cc1ccccc1 12478664 WQKLKJKVWBVHIK-GPXOXTDOSA-N 429.564 3.576 0 3 IHAF CC(C)(C)OC(=O)NCc1cc(F)ccc1/C=C/S(=O)(=O)NCCc1ccccc1 96020287 RPXWEPIYGRDDMR-WYMLVPIESA-N 434.533 3.983 0 3 IHAF O=C(Cc1ccccn1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27411959 KKXWFFNNTODCTJ-VWLOTQADSA-N 432.955 3.705 0 1 IHAF c1cc(COc2ccc(C3=NCCN3)cc2)cc(COc2ccc(C3=NCCN3)cc2)c1 34001440 DFHUONUDEPNZSA-UHFFFAOYSA-N 426.520 3.544 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1 95590620 GKLXCDUZJABWPP-UHFFFAOYSA-N 447.516 3.668 0 1 IHAF CC(C)OC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298537 JFRCTGHAXVLTFF-JTQLQIEISA-N 428.919 3.503 0 1 IHAF CCc1ccccc1-n1c(SCc2cc(=O)n3c(C)cccc3n2)nc2nncc-2c1O 103976112 YHXWHBCVPZYGHE-UHFFFAOYSA-N 444.520 3.644 0 1 IHAF NC(=O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1 117302810 RTMJBVBJJCDQGF-NUNAXRQHSA-N 441.616 3.777 0 1 IHAF O=C(Nc1cc(-c2ccc(O)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 299863936 QJVVWDMOTQLOFS-INIZCTEOSA-N 426.450 3.636 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@H](O)CC 299881834 OTDFFURVFZBUJL-XWRIVVANSA-N 434.895 3.857 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccnc(OC)c3[nH]2)c1 586930303 JQZCNYWAYRXYJK-UHFFFAOYSA-N 443.573 3.654 0 1 IHAF CNS(=O)(=O)c1cc(-c2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)n(C)c1 586947563 SKPBRBTYDQCYBI-UHFFFAOYSA-N 426.342 3.514 0 1 IHAF Nc1ncc(Cl)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587088186 UOGXRRLUBRIVTJ-UHFFFAOYSA-N 435.296 3.710 0 1 IHAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O[C@@H](C)C(=O)O 587592382 GTDPWUSSZSQGJY-NOQKTNJKSA-N 436.416 3.956 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587761272 ABDCOPZNFJAMTL-YBTHPKLGSA-N 436.325 3.613 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@H](COC(=O)c1ccccc1)C(=O)NCC1CCCCC1 653813135 AAOAYPNSQDAQFD-KXKTWFEWSA-N 434.536 3.738 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 963232561 OOAPEDFVJIUYBM-MSOLQXFVSA-N 428.370 3.698 0 1 IHAF C[C@H](NC(=O)[C@@H](C)O)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772598067 QFBFCXYEKBMPGA-JKSBSHDWSA-N 444.522 3.837 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 1772626358 YRATXBSWKKVLNI-XNTDXEJSSA-N 426.520 3.883 0 1 IHAF Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCCC5)ccc(c34)C1=O)n(C)c(=O)n2C 1772646869 JBAYIFKKENLJOW-UHFFFAOYSA-N 440.503 3.739 0 1 IHAF COC(=O)c1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3ccccc3OC)nn2)cc1 1857559453 NCJRFRWBKDFFIS-UHFFFAOYSA-N 449.488 3.562 0 1 IHAF COc1ccc(C(=O)Nc2ccnn2C2CCN(Cc3ccc4nonc4c3)CC2)cc1 14961715 DSCGTFMDAAXAES-UHFFFAOYSA-N 432.484 3.517 0 3 IHAF CCCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(C/C=C/c2ccccc2)CC1 72136447 VMHFXUKRSQMCQW-HGJFNOKFSA-N 446.599 3.902 0 3 IHAF CCN(CC)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1 2255030 ICROROLWTFDWNZ-FGZHOGPDSA-N 433.508 3.511 0 1 IHAF COc1ccc(Br)cc1-c1onc(-c2ccc(F)cc2)c1C(=O)NCCO 2480288 NDINQWPUHUIWFK-UHFFFAOYSA-N 435.249 3.641 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045216 RDVNVFCMIYRLDP-FJIJXJHWSA-N 449.576 3.626 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CCOCC1 4215580 CPLBKQHKUVOOKG-VQTJNVASSA-N 434.533 3.585 0 1 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)[C@@H](c2ccc(Br)cc2)C[C@@H]3[C@H]1C5 26835451 FTMOJONNELWCBK-NYCMXOJFSA-N 442.353 3.578 0 1 IHAF S=C1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1 27749547 PMVKMDBUCBQGHZ-UHFFFAOYSA-N 430.581 3.826 0 1 IHAF Cc1ccc(Cl)c(O[C@H](C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28347606 TXNHLEQUNFKGIN-IIBYNOLFSA-N 429.948 3.757 0 1 IHAF COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 70459606 KKRIDZFMAZZRSU-JOCHJYFZSA-N 425.485 3.837 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1 71331805 JBGTZPCILJKSQW-OAQYLSRUSA-N 443.956 3.748 0 1 IHAF CN1C[C@@H](COc2ccc(C(=O)N(C)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21 72114822 FEGSJJBRMHDBTF-QFIPXVFZSA-N 446.503 3.867 0 1 IHAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95878634 GPKOVPMMPCOHRN-CVJWPJSTSA-N 431.511 3.831 0 1 IHAF Cn1cc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2NCC2CC2)c2cc[nH]c2c1=O 146395676 IZROWPSXGTUCLB-UHFFFAOYSA-N 425.432 3.649 0 1 IHAF CO[C@@H]1CCN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C1 169706666 IHZYLBRZDYWZPZ-MRXNPFEDSA-N 430.516 3.853 0 1 IHAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3cccc(CO)c3)n2)CC1 299819300 BRBBUWYTXQTHRL-XUTJKUGGSA-N 445.567 3.952 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@@H](O)CC[C@@]31C)[C@]2(C)O 299878216 IQDIERHFZVCNRZ-DVPNWTKPSA-N 429.645 3.886 0 1 IHAF CC[C@H](Oc1ccccc1Cl)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587061684 HKGHCZHJSIIJIS-SFHVURJKSA-N 435.933 3.767 0 1 IHAF Nc1ncc(-c2cccc(-c3nc4c(I)cnc(Cl)c4[nH]3)c2)cn1 587253722 CVSCZAKNURJPJW-UHFFFAOYSA-N 448.655 3.922 0 1 IHAF COc1ccc([C@@]2(C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587543675 LHAYEQTUKTYDQU-XMSQKQJNSA-N 426.808 3.996 0 1 IHAF CCOC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606474 DCYYUNGERLAYHO-DHLKQENFSA-N 448.427 3.931 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587839336 GLFKVGPUGQDBAR-ZKANADHPSA-N 433.730 3.513 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 963240261 YQWVLAFFEBVBSE-KCWPFWIISA-N 435.483 3.624 0 1 IHAF Cc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2S(=O)(=O)NC(=O)c2cccs2)cc1 1857768931 UAPYWUGYPWPUFC-VQTJNVASSA-N 426.519 3.661 0 1 IHAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857772620 QTDHTTNBIMOVCI-BRNYJPRKSA-N 437.609 3.835 0 1 IHAF CC1(C)CCc2c(ccc([C@@H](O)CC(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)c2O)O1 2356444527 YNBZFDBSBQCJNU-JTSKRJEESA-N 442.508 3.582 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356539867 CZPZAVXEEBSUDO-HVFKDACKSA-N 448.644 3.880 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356624575 YYCIOSLBPFDAGH-NMLXAYDPSA-N 448.644 3.880 0 1 IHAF COc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(O)nc2c1 8582486 BYYUZGUAGYIVFW-HSZRJFAPSA-N 444.539 3.949 0 3 IHAF COc1cccc(CNC(=S)Nc2ccc3c(c2)c(=O)n(C)n3Cc2ccccc2)c1 61930757 OGFNSFLHQAOIIC-UHFFFAOYSA-N 432.549 3.884 0 3 IHAF CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccnc(Cl)c2)C3)cc1 12048865 BOLOGXGOIZRKCY-QGZVFWFLSA-N 442.924 3.539 0 1 IHAF CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 22933858 MRWZXJLKVRBEII-UHFFFAOYSA-N 437.979 3.985 0 1 IHAF CCOC(=O)N[C@H]1CCC2=C[C@@H](OC)[C@H](OC)C(OC)=C2c2ccc(SC)c(=O)cc21 27718544 JWXIPWUXQJTWND-CDXJDZJCSA-N 447.553 3.677 0 1 IHAF O=C(NCCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1 45324025 JNYWDSHGBBDSFH-UHFFFAOYSA-N 441.539 3.891 0 1 IHAF COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4C)CC3)c3ccccc32)c1 53194089 BJKXYCSLNNWPCJ-UHFFFAOYSA-N 442.563 3.931 0 1 IHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(N(C)C3CCOCC3)n2n1 72316504 CZKZWFZEAAXQNH-UHFFFAOYSA-N 443.555 3.863 0 1 IHAF CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1Cl 96167848 QCGBFIXSUJVWJN-UHFFFAOYSA-N 428.883 3.943 0 1 IHAF Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)no1 96271193 QXWOEUMASWNXPT-UHFFFAOYSA-N 430.530 3.874 0 1 IHAF Cc1ccc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc1 96284533 DRZFESGKJRXJJU-UHFFFAOYSA-N 438.535 3.664 0 1 IHAF C[C@@H](COC(C)(C)C)Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146392267 SMPRDRCZDFCFRT-AWEZNQCLSA-N 432.542 3.520 0 1 IHAF Cc1cc(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)nn1C 167011780 GWXCPWMNBFLSQO-UHFFFAOYSA-N 442.523 3.601 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c1 169302176 QXSLRTUWBUCMBW-GRMCPQHLSA-N 444.487 3.514 0 1 IHAF COc1cccc([C@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 169690097 WXXCAWWVHHOQFY-SFTDATJTSA-N 430.416 3.894 0 1 IHAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2OC(=O)/C=C\c1ccccc1 208949813 GACOFEKSDCOVMV-OTJSPDGMSA-N 442.552 3.765 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCO[C@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1 210603095 CTNMMUBGLRNOPX-QHCPKHFHSA-N 443.482 3.953 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2[C@H]1O 257398099 COVOPPXLDJVUSC-ALEBZKOFSA-N 448.644 3.735 0 1 IHAF CN[C@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 257427265 GNZZACMCPHTQQZ-LYXZLRDISA-N 432.693 3.929 0 1 IHAF O=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2C[C@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261091036 DMOGSWQIKPEGKH-ULFGMLNVSA-N 446.408 3.535 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884527 TYKZCJBXBGLFBJ-UEVCKROQSA-N 429.561 3.836 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587730266 JQNJHMVOJRGJPU-GIPWTMENSA-N 438.268 3.903 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)cc1 962646880 VKIJIFVLNYPEEB-BVAGGSTKSA-N 447.604 3.773 0 1 IHAF Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857553958 LBSWMTMOGDKNGE-UHFFFAOYSA-N 425.514 3.516 0 1 IHAF O=C(c1cncnc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(C=Cc2ccc(Cl)cc2)c1=O 2356309676 BJXMZYMKBOSHHL-MJGOQNOKSA-N 432.911 3.722 0 1 IHAF COC(=O)CCC=C[C@H](O)[C@@H](O)CCCCCC=C(Br)Br 2356670212 FFPKKWNJQCYPHB-STQMWFEESA-N 428.161 3.799 0 1 IHAF CCCN1CCN(C(=O)c2ccc(C[S@@](=O)c3ccc(Br)cc3)o2)CC1 9115571 OPYQRMVITKASKJ-SANMLTNESA-N 439.375 3.518 0 3 IHAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61895700 CEOAOAPRYFQNBP-QFIPXVFZSA-N 426.900 3.773 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61928126 HXOTUOYWYLESHY-FQEVSTJZSA-N 425.510 3.521 0 3 IHAF C=c1[nH]n(-c2cccc(Cl)c2)c(=O)/c1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 2071254 IFFGDHUBPGAAOO-WQRHYEAKSA-N 441.270 3.670 0 1 IHAF Cc1cc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3ccsc3c2=O)ccc1Cl 2925027 COULFKHQZZPYDG-CQSZACIVSA-N 449.985 3.796 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4151897 LKHKTNPLLJKPTQ-YJGRUCBDSA-N 439.556 3.642 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@@]4(OC)CC[C@@]5(C[C@H]4[C@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 6018000 GUFHEIAUPRGDNQ-YNZPFJPPSA-N 427.585 3.594 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 13782330 YAZKCMWIFZXSGX-UHFFFAOYSA-N 443.473 3.928 0 1 IHAF FC1(F)CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1 22451141 GKJYLJLZQLRHLX-UHFFFAOYSA-N 445.602 3.562 0 1 IHAF Fc1ccc([C@@H]2C[C@H](N3CCN(CCN4CCN=C4S)CC3)c3cc(F)ccc32)cc1 26376459 HLRUIZCWWSCWOZ-GMAHTHKFSA-N 442.579 3.761 0 1 IHAF CCCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(C)cn12 26386639 PCEISYOWIKYGIT-SFTDATJTSA-N 429.609 3.934 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@H]2[C@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 36190161 KRNNSVFLMXRFAE-XFIJJGBISA-N 426.513 3.724 0 1 IHAF O=C(C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1)N1CCOCC1 36381430 KTORMKKPKFYHGB-UHFFFAOYSA-N 436.375 3.648 0 1 IHAF Cc1cccc(OCCCCN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 48998907 XIUAJWINJVZXDA-QHCPKHFHSA-N 430.499 3.544 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82207705 XGOAFONNLNQCCN-LQQGROISSA-N 442.478 3.954 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1F 82213946 CEIBSZWPBAVNMX-VRDMTLEYSA-N 440.515 3.603 0 1 IHAF COC(=O)c1nc2n(n1)[C@H](c1ccc(OC)cc1)/C(=C(\O)OC1CCCCC1)C(C)=N2 103938914 JMHSBDONULKAOH-GMQRBVGNSA-N 426.473 3.888 0 1 IHAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cnn(C)c4)cc3)C2)ccn1 169709394 RPGYWGAPILTLSC-MBSDFSHPSA-N 449.555 3.751 0 1 IHAF Cc1ccc(-c2noc(C3CC(O)(C4CC4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206109701 GBSLZTPHUKSUFS-UHFFFAOYSA-N 429.480 3.964 0 1 IHAF CCOC(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586985546 OEGLWZXXMJZZAX-QGZVFWFLSA-N 430.302 3.922 0 1 IHAF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2c(I)cnc(Cl)c2[nH]1 587052389 RKNFIFNASMRSOZ-SECBINFHSA-N 449.079 3.817 0 1 IHAF O=S(=O)(c1ncccc1-c1nc2c(Cl)ncc(Br)c2[nH]1)C(F)(F)F 587127608 ZKAIQVDWIZIWIO-UHFFFAOYSA-N 441.616 3.729 0 1 IHAF CCOC(=O)C[C@@]1(c2cnn(CC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342841 QBGXGWVHHBDQPX-UPVQGACJSA-N 438.455 3.955 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507155 UQJDGMIKSRYKIO-XMMPIXPASA-N 426.440 3.706 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1cnc2ccc(Cl)cn12 963143266 LLAJAVZNKDGVPF-IUODEOHRSA-N 434.905 3.780 0 1 IHAF CCOC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3c[nH]nc13)c1ccccc1O2 1857563448 OXJLFUFFFCPXHH-IBGZPJMESA-N 434.496 3.808 0 1 IHAF COc1cc(NC(=O)Nc2cc(Nc3cc(OC)ccc3OC)ncn2)cc(OC)c1 1857608549 PGIQJPBQQKGRHJ-UHFFFAOYSA-N 425.445 3.899 0 1 IHAF CC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1=CC[C@H]1[C@@H]3C[C@@H](OC(C)=O)C(=O)[C@@]3(C)CC[C@@H]12 2356615699 LSACNAKEVGIUQQ-TVVBCCONSA-N 446.540 3.535 0 1 IHAF COc1ccc(CN2C[C@H]3CCCN3c3cc(Br)ccc3S2(=O)=O)cc1 61944685 HKCZLOMBICNVQF-MRXNPFEDSA-N 437.359 3.631 0 3 IHAF CCC1(CC)C(=O)N(COC(=O)Nc2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccccc1 26010257 NVGLPVDUYDAZPS-HXUWFJFHSA-N 430.526 3.950 0 1 IHAF NCCCC[C@H](O[P@](=O)(O)CCCCC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O 26252377 NXVNNABMMKCSEO-OALUTQOASA-N 446.525 3.512 0 1 IHAF CCOC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)c(C)cc3C)c2c1C(C)C 28704476 FWYYSZWAUQVIEV-UHFFFAOYSA-N 425.489 3.681 0 1 IHAF Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCCC1)C2 34805185 RCUCVXSPMYHBOU-UHFFFAOYSA-N 447.366 3.791 0 1 IHAF CC(=O)Nc1cc(-c2cccc(O[C@H]3CCN(C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 40894312 UAVPYOCGCXNBPX-NRFANRHFSA-N 434.544 3.766 0 1 IHAF CN1C(=O)[C@@H](NC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21 49672465 OVLVJEWIMTYWCH-OAQYLSRUSA-N 434.496 3.878 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1 72118387 VLCOKXVNUTXHPV-LOSJGSFVSA-N 445.544 3.864 0 1 IHAF Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn(C)c2NCCCO)ccc1=O 72315888 XJVWGLLFVRSHPK-UHFFFAOYSA-N 433.487 3.542 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCc1ccccc1Br 82199168 ZNWCJRCRCIIJEC-SFIWIKQBSA-N 437.378 3.818 0 1 IHAF Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2)cc1 84713940 ZZGCBRWNLYUIBM-FDFHNCONSA-N 428.444 3.744 0 1 IHAF CCOC(=O)C1=C/C(=C\CC(C)C)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 85595030 OZLAJPTZIDXJBF-JUALLIRVSA-N 446.540 3.791 0 1 IHAF biogenic,in-vitro O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1 100277081 HPXLOTULBKLEJC-PMACEKPBSA-N 433.489 3.733 0 1 IHAF CC(=O)c1cccc(NC(=O)NC2CCN(CC3=C[C@H]4CCC[C@H](C3)N4C(C)=O)CC2)c1 101157256 HUCOTUJSXRZDGC-DNQXCXABSA-N 438.572 3.575 0 1 IHAF Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3C3CC3)n(C3CCOCC3)c2n1 103243438 XKHSPPXRUZWOPN-UHFFFAOYSA-N 432.572 3.782 0 1 IHAF N[C@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 166141079 PILDZWLLMBHVDL-KMDXXIMOSA-N 428.536 3.550 0 1 IHAF CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1 168545685 OSDGTPZOJVUOLZ-ZMJPVWNMSA-N 426.380 3.669 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)C[C@H]1c2ccccc2N[C@H]1C3 195132788 NJDLDZREEYFEDV-UIWAZYSVSA-N 432.564 3.782 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(-n5cncn5)cc4)ncc23)ccn1 219755340 SYRHNOZUERRQLO-OAHLLOKOSA-N 439.483 3.792 0 1 IHAF CCN(CC)c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1Cl 261133502 LPVLNFBIGBQVLY-HNAYVOBHSA-N 431.968 3.831 0 1 IHAF CCOC(=O)c1cc(Br)c2nc(-c3cccnc3SCC(=O)O)[nH]c2c1 586966342 BUNNXZZXLKRLFO-UHFFFAOYSA-N 436.287 3.741 0 1 IHAF N[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(Br)cc1 586996635 IKUYBHRJZLNVMI-GFCCVEGCSA-N 448.264 3.861 0 1 IHAF COC(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c12 587241054 YCUSSXBOIDIWHU-KFOHMRLHSA-N 429.517 3.905 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587706201 PBGZWHMOWQZCKW-ABKXIKBNSA-N 434.231 3.621 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587706824 RLXIZNUGIXWUGD-FVMDXXJSSA-N 434.231 3.887 0 1 IHAF Cc1c(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587718646 JGVLHEBMORRKLR-NIVTXAMTSA-N 430.268 3.898 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1ccc(-c2cccc(F)c2)c(F)c1 587944025 WPJUULTZOPOOEQ-UHFFFAOYSA-N 431.391 3.694 0 1 IHAF O=C1c2ccccc2C(=O)N1CCCCCN1CCN(Cc2ccc(Cl)cc2)CC1 653714228 CMWSAGVQJKCGDA-UHFFFAOYSA-N 425.960 3.924 0 1 IHAF Cc1cc(C)nc(SC[C@@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1 962647070 XOJJZKBDPYEKIA-CRAIPNDOSA-N 427.448 3.598 0 1 IHAF CN(C)C(=O)CN1C[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@@H]2C1 1772648190 UOCMTEODKKUQFN-IAGOWNOFSA-N 445.542 3.742 0 1 IHAF CCC(CC)CN(CCCCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)C(=O)CO 1857593346 COZZRXOIMLBLRS-BKFWDETESA-N 443.632 3.533 0 1 IHAF C[C@@H](n1cc(-c2ccc(Cl)cc2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857745771 QRNROYCQNXXLDD-ZUOKHONESA-N 430.846 3.617 0 1 IHAF Cc1cc(=O)oc2cc(OCCO[C@@H](Cn3cncn3)c3ccc(F)cc3F)ccc12 1857765686 QHLGTQSOGJOHSC-NRFANRHFSA-N 427.407 3.808 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCN(C(=O)CCc3ccccc3)C2)on1 61896699 MHTAXSVQNHIZAJ-GOSISDBHSA-N 447.491 3.994 0 3 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95894002 GHDCMJZJKVDBNT-RJGXRXQPSA-N 449.457 3.986 0 3 IHAF COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12 28349460 QYQFYCXVJNUNSF-QMHWCDLVSA-N 446.551 3.626 0 1 IHAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(N2CCCCC2=O)cc1 28822880 FIUKRBJFYYATCX-DLBZAZTESA-N 445.972 3.999 0 1 IHAF COc1ccc(-c2csc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1 40465769 GUXHGWLTAOJOHK-LJQANCHMSA-N 446.550 3.873 0 1 IHAF NC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084573 CKSBEMRYDSIOAN-MRXNPFEDSA-N 431.970 3.981 0 1 IHAF CCC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116258716 VSSRRJPCGBYRMX-VWLOTQADSA-N 426.476 3.761 0 1 IHAF O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(OC(F)(F)F)c2)cc1 165896700 MXGDUSYBPVOAJF-MRXNPFEDSA-N 439.386 3.619 0 1 IHAF COc1ccc(OC)c(Cn2cnc(C(=O)NCc3ccc(-c4ccccc4)cc3)n2)c1 299840235 WEFUQPZUBVYOHV-UHFFFAOYSA-N 428.492 3.941 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(COC(F)(F)F)[nH]c4c3)cc2)CC1 587126173 WRZOOEASQOVAIS-UHFFFAOYSA-N 447.461 3.599 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cnn(C4CCN(C(=O)OC(C)C)CC4)c1)[C@@H](C2)C3=O 587431261 JFNWPODBLMZSAU-PGRDOPGGSA-N 425.485 3.562 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@]13CCNC3)CC2=O 587485679 JQSOKEZDHPWDNH-DNQXCXABSA-N 430.545 3.669 0 1 IHAF COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCCN1CCOCC1 587518859 RIAUAAIOHIRAHY-DEOSSOPVSA-N 437.536 3.992 0 1 IHAF COC(=O)C1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)C1 587580042 BAMAJUBXALDRHB-QPPBQGQZSA-N 431.444 3.704 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cn(C)nc3C)c(=O)c3ccccc23)cc1OCC 587668494 BBXIOCGQUOOMRT-UHFFFAOYSA-N 432.480 3.591 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773579 ZSPGMOSRBDRJKC-RZVZBCHOSA-N 445.332 3.938 0 1 IHAF C[C@@H](NC(=O)c1nc(Cc2ccccc2C(F)(F)F)n(C)c(=O)c1O)c1ccccc1 1857654942 CHMOAIIZJBWEBR-CYBMUJFWSA-N 431.414 3.587 0 1 IHAF CCC(=O)[C@H](O)CC=CC=CC=CC[C@H](O)C(C)=C[C@@H](C)[C@@H](C)OC(=O)CCC(=O)O 2356355149 CIKYEPRNOADIRI-CMCXCUNFSA-N 436.545 3.515 0 1 IHAF CC(C)[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2 1381312 XAIAOEBAVMVAKH-AWEZNQCLSA-N 431.297 3.676 0 3 IHAF Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 8598233 ZJDMAUHHNOLIKE-KRWDZBQOSA-N 444.582 3.915 0 1 IHAF CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1 20239823 BNKYYBRYPPEVHS-UHFFFAOYSA-N 440.569 3.742 0 1 IHAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O 40918796 OMTCUYMKWWBDJU-GOSISDBHSA-N 425.412 3.661 0 1 IHAF CCCCN1CCC(COC(=O)c2cc(Br)c(NC)c3c2OCCO3)CC1 64548616 BRZHLRFZQBKXLX-UHFFFAOYSA-N 441.366 3.931 0 1 IHAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82126075 IBWFUCLIOYVFPV-WMZOPIPTSA-N 449.555 3.564 0 1 IHAF COc1ccc(-n2c(S[C@H](C)C(=O)Nc3nnc(C)c(C)n3)nc3ccccc32)cc1 84587916 DLEZLLXFMREYQC-OAHLLOKOSA-N 434.525 3.955 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 101102644 ULLPKOZNMAWTIP-KSLOGVFJSA-N 443.968 3.745 0 1 IHAF COc1cc(OC)cc(N(CCNC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171815 YEKLQWUGOHZIQV-UHFFFAOYSA-N 444.539 3.938 0 1 IHAF CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)C(F)(F)F)c4cc(F)ccc43)nnc21 223424623 BMRJHXMQSMAKTA-UHFFFAOYSA-N 444.339 3.710 0 1 IHAF O=C(OCCF)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 253656111 RXBAZUHMGOEBGO-WNQLNMJSSA-N 429.273 3.829 0 1 IHAF COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(c3)N(C)CCO4)CC1)c1cccn1-2 299831302 YLULYCIEBXPWQL-UHFFFAOYSA-N 444.535 3.872 0 1 IHAF Cc1nc2ccc(-c3ccnc(Nc4ccc(N5CCNCC5)cn4)n3)cc2n1C(C)C 474608586 MRYLLITXXQUJLZ-UHFFFAOYSA-N 428.544 3.931 0 1 IHAF O=S(=O)(/C=C\c1nc2c(I)cnc(Cl)c2[nH]1)c1ccccc1 586924398 PSEGBQXTIOWZCD-SREVYHEPSA-N 445.669 3.661 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587063982 HOYIBRUBNJAYFZ-UHFFFAOYSA-N 443.912 3.528 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(OC)c5[nH]4)nc3n2)cn1 587131365 ZCGZSZNXOQENQM-UHFFFAOYSA-N 438.442 3.615 0 1 IHAF CN1CCc2c(Br)cccc2[C@]1(C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 963289662 QBONKOZYMJWEJL-YLJYHZDGSA-N 425.367 3.788 0 1 IHAF O=C(NCCc1ccc(Cl)c(F)c1)c1ccc2cnc(NC3CCOCC3)cc2n1 1772592409 QDULKFTXPAMMHU-UHFFFAOYSA-N 428.895 3.986 0 1 IHAF C[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1C[C@]1(C)COC(=O)N1 1772656273 OZEBOPTWTROCBM-XUSGNXJCSA-N 429.473 3.538 0 1 IHAF Cn1nc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21 1857549748 VQSVXNBRYCHOIV-UHFFFAOYSA-N 441.406 3.620 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)O)cc21 1857583699 VLVZUXJJEQBFOF-UHFFFAOYSA-N 443.547 3.841 0 1 IHAF CN(CCCN1CCN(c2nccc3ccccc23)CC1)c1cc(=O)oc2ccccc12 1857610085 ZLGQQPDCDMXOMS-UHFFFAOYSA-N 428.536 3.990 0 1 IHAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc(Cl)cc2)Oc2ccccc2N1Cc1ccccn1 2356425939 NNSORAPCFKXWNA-PZJWPPBQSA-N 433.895 3.944 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=O)C[C@@H](OC(C)=O)[C@@]32O)C1 2356576406 ZMARCPJBXJBWTL-DCTOPQFQSA-N 432.557 3.743 0 1 IHAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](O)[C@@H](C)C3)c(O)c2[C@]1(O)c1ccccc1 2356768754 VHCOEFMALBJZLE-GUTWXULHSA-N 437.536 3.796 0 1 IHAF O=C(Nc1ccccc1)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc4ccccc34)CO[C@@H]21 2356808937 ALKNKRYWPZOCDK-GXRSIYKFSA-N 433.464 3.745 0 1 IHAF Cc1ccc(S(=O)(=O)n2c3ccccc3c3nnc(C(=O)c4ccccc4)nc32)cc1 3965554 APGJHSPDXISENS-UHFFFAOYSA-N 428.473 3.756 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076073 KLWIUETVKGBYKV-ARNLJNQMSA-N 429.520 3.694 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212205 PFOQUVBCDAJBSW-DQLDELGASA-N 449.592 3.793 0 1 IHAF COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)C1=O 16032652 HYNAKTWHUFITMM-NFBKMPQASA-N 437.927 3.543 0 1 IHAF biogenic COc1ccccc1N1CCN(c2ncc3c(n2)CCN(Cc2ccc(C)s2)C3)CC1 21262651 PQNVJIZKVFFYNQ-UHFFFAOYSA-N 435.597 3.740 0 1 IHAF Nc1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1 26180448 ZNEIEWMODVHUPY-UHFFFAOYSA-N 434.429 3.629 0 1 IHAF CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@H](O)C[C@@H](O)CC(=O)O 26186901 ZRSDASSNOLAFQV-RBUKOAKNSA-N 441.503 3.716 0 1 IHAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@]2(C)CCCN2)nn1 70463253 KJBYGJILTSKLAQ-XOBRGWDASA-N 428.430 3.813 0 1 IHAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 82145666 ONHNLKOPMHOOES-DYXWJJEUSA-N 449.599 3.804 0 1 IHAF O=C(NC[C@@H]1CC[C@@H]2[C@@H](CN2Cc2ccc(Oc3ccccc3)cc2)O1)C1CCOCC1 95869249 APRLSSRBLMWTSJ-ISJGIBHGSA-N 436.552 3.754 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\[123I])cc1)N2 101501690 RXBAZUHMGOEBGO-NQLUUFMGSA-N 425.275 3.829 0 1 IHAF O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(O)c1 103256380 VVFWKPYHLDVFKE-UHFFFAOYSA-N 442.479 3.878 0 1 IHAF CC1=Nc2ccnn2[C@H](c2cccc(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720861 WYTXCBFPXWWJMB-BJKOFHAPSA-N 431.515 3.991 0 1 IHAF CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC1CCCCC1)[C@@H](CC)N(O)C=O)C(=O)Nc1ccccn1 206821325 IOLKCWGTXQIVSV-UGGKCQTMSA-N 446.592 3.764 0 1 IHAF COCCCNC(=O)c1sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c2c1C 473155986 RYUUMGNHANZHLX-UHFFFAOYSA-N 432.521 3.858 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 586934506 ALQSBFLBPAIUDW-GFCCVEGCSA-N 430.477 3.749 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 586985663 YFPNCRSAZOMIEB-KRWDZBQOSA-N 430.302 3.907 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(F)c(F)cc5[nH]4)nc3n2)cn1 587128353 LQCSYLYRRIAFDY-UHFFFAOYSA-N 444.396 3.885 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4cc(-n5cccn5)ncn4)cc1)[C@@H](C2)C3=O 587433228 WQFQYIXLFSJQEC-MHECFPHRSA-N 426.432 3.952 0 1 IHAF CS(=O)(=O)c1cc(N2CCOCC2)ccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587529480 AVLAUQWQHVWRTR-QFIPXVFZSA-N 441.549 3.512 0 1 IHAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586180 JDPKUVGYHVSSBB-IMWIBFENSA-N 443.415 3.843 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842213 SUSGCUCQHLJPMO-HXPMCKFVSA-N 441.366 3.636 0 1 IHAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CCC(CNCc1ccccc1)=C2CCC1=CCOC1=O 653699596 IWENZQXAWIGKCZ-FLABLRJTSA-N 439.596 3.906 0 1 IHAF CCC/C=C/C[C@H]1C[C@H](O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1 653745755 RBIPMDRSTBQXSJ-IHNZSSEDSA-N 439.596 3.608 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(CC(=O)c1ccncc1)N(C(=O)c1ccccc1N)CC2 963150624 GDXOVVYPWXXNNM-SANMLTNESA-N 445.519 3.868 0 1 IHAF CCNc1cc(N2CCC3(CC2)C(=O)Nc2ccc(Br)cc23)nnc1Cl 1857584365 LNSYTQWXKQMLNZ-UHFFFAOYSA-N 436.741 3.815 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2cc(OCc3nn[nH]n3)cc3c2[nH]c2ccccc23)cc1 1857598160 MUIPQCCXDQFJRC-UHFFFAOYSA-N 434.481 3.522 0 1 IHAF Cn1c(C(=O)NC2(c3ccc(CC(=O)O)cc3)COC2)cc2c(Cl)c(Cl)ccc21 1857613566 PTXCUEZSQVCCMA-UHFFFAOYSA-N 433.291 3.768 0 1 IHAF O=C([C@@H]1C[C@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 1857644402 YKOBCNCGERXVSC-AVRDEDQJSA-N 446.378 3.944 0 1 IHAF Cc1nn(C)c2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)c12 1546955 RIYDZQBJNKITGC-AQRBRUGDSA-N 441.503 3.806 0 1 IHAF COCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 2480242 LSJAVCGORPYNTR-UHFFFAOYSA-N 430.432 3.550 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@H](O)CC 4152413 YYGFOQOHKFONBZ-MMACOIQUSA-N 434.895 3.857 0 1 IHAF CN(C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)[C@@H]1CCOC1 12131497 CXNCBQNUZJLYAR-LJQANCHMSA-N 429.524 3.556 0 1 IHAF CS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OCCC(F)(F)F)n2)cc1 144230117 LOXABGFYQLXZMY-UHFFFAOYSA-N 429.342 3.974 0 1 IHAF O=S(=O)(CC(F)F)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148465660 JZRVTKBPKIKPLC-INIZCTEOSA-N 448.491 3.846 0 1 IHAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587148047 YOVHOELDPZPCQP-UHFFFAOYSA-N 430.399 3.719 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3nnnn3C)c(OCC)c1)CC2=O 587473987 BKXSWTMGTUOGMB-FQEVSTJZSA-N 438.484 3.552 0 1 IHAF CC(=O)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC(C)=O 587600161 MLDONBVATGAPLM-XUZZJYLKSA-N 434.400 3.946 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706693 RUJOTYOMNSFHLQ-YPMLDQLKSA-N 427.701 3.978 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4ccc(F)cc4)[C@H]3C2)n1C 653724995 FZEUFNLUEJZENL-LPHOPBHVSA-N 442.564 3.611 0 1 IHAF Cc1cc2ncc([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)n2cc1Br 963226145 KJSLIYAVQWCDMN-PXNSSMCTSA-N 437.297 3.642 0 1 IHAF O=C(O)[C@@H]1[C@@H](Nc2nc3cnc(-c4c[nH]c5ncc(F)cc45)nc3s2)[C@H]2C=C[C@H]1CC2 1857547604 PAAFHZYULZGPLF-NXPNQGMMSA-N 436.472 3.846 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356625322 IWRHKMTUIIDCDO-UIQQVZDTSA-N 448.644 3.880 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356874122 YSUMLQGSCCEALU-AVRDEDQJSA-N 447.535 3.650 0 1 IHAF CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5C[C@H]4C)cc3)c(=O)c2=O)CC1 20414769 WYMPABLYCVRFJV-GOSISDBHSA-N 443.547 3.722 0 3 IHAF COc1cc(CCC[C@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C 3825180 MWAWVTYQASXVJZ-QGZVFWFLSA-N 426.425 3.788 0 1 IHAF COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Nc3cccc(OC)c3)nc21 4238478 WAASFKHYBNOFHD-UHFFFAOYSA-N 439.422 3.530 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(NCc4ccccc4)n[nH]c2-3)C(=O)O1 11524634 GHXJSSPNDZETKD-FQEVSTJZSA-N 445.523 3.639 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)c(OC)c1 13564381 DBNVSRVFBCRPDT-RGTIKLLTSA-N 444.487 3.514 0 1 IHAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 13807844 ZDDVINUQFJEMFL-HNAYVOBHSA-N 447.560 3.575 0 1 IHAF CCCC[C@H](C)C(=O)N[C@@H](C(=O)N1C(=O)C(C)=C(OC)[C@@H]1Cc1ccccc1)C(C)C 14635987 HMXDFLALTRZBII-DZFGPLHGSA-N 428.573 3.854 0 1 IHAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC 26016588 MNFXHOXNYLMXRT-HXUWFJFHSA-N 439.556 3.789 0 1 IHAF Cc1c(C)c2c(c(C)c1OC(=O)c1ccc(N)cc1)C[C@H](CCn1ccc(=O)c(O)c1C)O2 26972290 PUSDFXAWZIJPEW-FQEVSTJZSA-N 448.519 3.983 0 1 IHAF CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl 28711665 PCNIAOHOGYUOIN-UHFFFAOYSA-N 444.313 3.698 0 1 IHAF Cc1ccccc1COc1cc(NC(=O)Cc2cccnc2)ccc1N(C)S(C)(=O)=O 45287848 FIRNKXZWGIDCKT-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1 82139911 FYTGFIIJWZGGSX-UHFFFAOYSA-N 444.551 3.788 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CC[C@H]2CCCN2C)cc1 82177898 QUBGYYJHHOUFSH-LJQANCHMSA-N 436.560 3.832 0 1 IHAF CC[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)N1 82207577 MAVWXARXHOMGGQ-CQSZACIVSA-N 435.311 3.774 0 1 IHAF O=C(O)CCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)Cc1ccccc1 117299448 MRELYVBOPZEOHW-NUNAXRQHSA-N 436.552 3.996 0 1 IHAF O=S(=O)(Nc1ncnc(OCCO)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 137851860 UVYRLSAIJAIUIA-UHFFFAOYSA-N 440.308 3.622 0 1 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccc(F)cc3)cc2[nH]1 226155691 KRJYHAVNEACZBV-XMMPIXPASA-N 446.438 3.730 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]3CC4=C(C[C@H](O)[C@@H]5C[C@H](O)CC[C@]45C)[C@H]3CC[C@H]1[C@]2(C)O 255212893 GMZIMBTYRUMGQP-DBSXJZFNSA-N 429.645 3.742 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C4CCC4)ncc3Cl)C2)cc1 261126402 KHLAIJKKPZDHRE-MGPUTAFESA-N 443.979 3.974 0 1 IHAF COc1cc2c(cc1OC)N(CCO)C1=C(C(=O)OC1)[C@H]2c1ccc(Cl)c(Cl)c1 299818981 AXLSHUIKUMFIQG-IBGZPJMESA-N 436.291 3.766 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@H](O)COCc2ccc(C(F)(F)F)cc2)CC1 473158184 VSBWCQACGPVKBT-NRFANRHFSA-N 448.485 3.703 0 1 IHAF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587080351 PBCROZNDXPWHDR-INIZCTEOSA-N 433.903 3.999 0 1 IHAF O=C(CSCc1nc2c(S)nc(S)nc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113810 LYQVEMIGDUMTHO-UHFFFAOYSA-N 431.490 3.821 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1COC(C)=O)CC2=O 587474944 IMSIVXOMOFRANX-GYCJOSAFSA-N 447.528 3.869 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1COC(C)=O)CC2=O 587474945 IMSIVXOMOFRANX-UPCLLVRISA-N 447.528 3.869 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)CC2=O 587483167 LCPFFIDHELGHOQ-XMMPIXPASA-N 444.528 3.519 0 1 IHAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CC2OCCO2)CC(=O)c2ccc3c(c2O1)CCCC3 587512168 VDGAITNAKFDPCS-OYLFLEFRSA-N 431.529 3.946 0 1 IHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cncn1 587580913 JWHYUPDJSITFJZ-URXFXBBRSA-N 429.432 3.744 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587808130 NFESESVAVZMXBW-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847724 HDVKAAUWTILYGR-BLVKFPJESA-N 442.350 3.632 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587854899 ULHYFFYZWQRJHD-PRWKNARSSA-N 447.377 4.495 0 1 IHAF CC(C)(NC(=O)c1ccc(F)cc1)C(=O)Nc1nc(C(C)(C)C)n(-c2ccc(F)cc2)n1 653712810 RSYQKKCSSTUCAH-UHFFFAOYSA-N 441.482 3.990 0 1 IHAF CCN(C(=O)C[C@@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1 962643219 PPRPFDULYIESSB-IZZNHLLZSA-N 431.536 3.992 0 1 IHAF C[C@H](NCCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2)C1CC1 1857593692 CHUYSJKYJIQUKN-LBPRGKRZSA-N 427.599 3.782 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccccc1)C2 1857764150 GVUBAQIBSDRDPZ-HXUWFJFHSA-N 435.476 3.783 0 1 IHAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)[CH]N2 2356850723 ULNLLKJMFGZBRE-OAQYLSRUSA-N 426.924 3.532 0 1 IHAF O=C(NC[C@@H](O)CO)c1c(-c2ccc(F)cc2)noc1-c1ccc(-c2ccccc2)cc1 773815 ZJSOXUXZCAZJBS-OAQYLSRUSA-N 432.451 3.898 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN1CCOCC1 4212413 JXSCNWNJVGUMHY-DHIUTWEWSA-N 431.577 3.548 0 1 IHAF O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 15206566 IADVUVVIWYXFFK-PYYGYTMVSA-N 430.541 3.835 0 1 IHAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O 28884356 SQNIJXWIDOCNNU-QGZVFWFLSA-N 437.515 3.616 0 1 IHAF CCOCc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 36242952 YKLLPTMXZQKNGA-UHFFFAOYSA-N 425.492 3.999 0 1 IHAF C[C@@H](CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 58506488 HWXMRCZFHJLHLW-FQEVSTJZSA-N 439.600 3.558 0 1 IHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1 64527232 LPFXKFRCAYCTBG-UHFFFAOYSA-N 426.355 3.948 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc(N5C(=O)CCC5=O)c4)CC3)cccc2n1 66252314 LONJUKJJLPCGGR-UHFFFAOYSA-N 428.536 3.561 0 1 IHAF COc1cccc(N2CCN(Cc3coc(-c4cc(OC)c(OC)c(OC)c4)n3)CC2)c1 72103101 OWQOJXUIGCUPHV-UHFFFAOYSA-N 439.512 3.698 0 1 IHAF CCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 95572680 KMPNAVMNUBHZKH-FDDCHVKYSA-N 447.576 3.692 0 1 IHAF Cc1cc(C)c(CNC(=O)c2cc(NC(C)C)nc(-c3ccc(CN(C)C)cc3)c2)c(=O)[nH]1 98185663 KNGGJJXMSDSTQN-UHFFFAOYSA-N 447.583 3.866 0 1 IHAF Cc1cc(C(F)(F)F)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C)n2)n1 143069972 UNHNEQXZHGKGSX-UHFFFAOYSA-N 427.434 3.788 0 1 IHAF CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 169687871 SUOSUPJZEMHPGR-LEWJYISDSA-N 434.448 3.546 0 1 IHAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694827 XYWTWQRTNSXXMQ-QZTJIDSGSA-N 444.365 3.755 0 1 IHAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1ccc(Cl)cc1Cl 217087212 LPWJFAZRQDMPJN-OAHLLOKOSA-N 449.260 3.606 0 1 IHAF C[C@@H]1O[C@@H](OCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953891 XQKLJTSTLMVZHF-HCCOWPQCSA-N 445.512 3.797 0 1 IHAF in-vitro CCc1nn(C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(OC)c3nnc(C)n3c1)C2=O 220262547 MJNSUGCWCAGANT-LJQANCHMSA-N 436.903 3.745 0 1 IHAF NC(=O)c1cccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587179433 VSASVQKLERJRLI-UHFFFAOYSA-N 431.155 3.952 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cccc4c(I)n[nH]c14)[C@@H](C2)C3=O 587427426 ICZPEMXDRDEKRD-YVEFUNNKSA-N 432.217 3.665 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550689 BLMFKTSICUWABR-XMSQKQJNSA-N 425.824 3.861 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609838 WGMDWPISPCHKDT-NFBKMPQASA-N 439.489 3.520 0 1 IHAF Cc1nn(C)cc1-c1ccnc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587655755 AFAYPVZOBNNICN-UHFFFAOYSA-N 430.418 3.830 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587851606 XGPNZXDWMJLWQK-CWTRNNRKSA-N 442.350 3.632 0 1 IHAF CC(C)(C)c1cc(C(=O)Nc2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1 1772601718 UTEJIMRZDDESLD-UHFFFAOYSA-N 437.588 3.747 0 1 IHAF Oc1ccc2c(N3CCCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2n1 1772607941 TYDUDPVGSUDIDV-UHFFFAOYSA-N 447.539 3.665 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccccc1C(=O)OC)[C@@H]23 1772642062 PPNNKRNBEMYVEY-IKLNAOFOSA-N 434.602 3.527 0 1 IHAF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(Cl)c1C(N)=O 1857534110 LQWXPQRLAHKASJ-UHFFFAOYSA-N 436.943 3.895 0 1 IHAF O=C(NCc1cccc2ccccc12)c1nn(CCO)c2c1CN(Cc1ccccc1)CC2 1857580655 XHMKBMXTNFPLEX-UHFFFAOYSA-N 440.547 3.517 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(OC(=O)c2ccccc2)[C@H]1O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356532502 YYWZIOLTFTXVDF-BNOXTTQISA-N 436.548 3.708 0 1 IHAF CCOC(=O)[C@@H](NC(=O)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)cc3)C(=O)[C@@H]21)C(C)C 205705440 MAVRRBQYDMRPQP-PBASOCQRSA-N 446.975 3.585 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153411 YGGRVUQWWVTONA-OMXLDXBASA-N 438.524 3.605 0 1 IHAF O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3C[C@H](O)c3cccnc32)CC1 11524307 UUDNIVUGEOMYKK-QFIPXVFZSA-N 447.922 3.696 0 1 IHAF CCOP(=O)(OCC)c1ccc(-c2nc3c(N)ncnc3n2CCc2ccccc2)o1 40411887 VJLQVDZSAKUJMO-UHFFFAOYSA-N 441.428 3.803 0 1 IHAF CCCC[C@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5 40498318 LZTLVWCCEHZVHM-CXBBVPDISA-N 425.569 3.554 0 1 IHAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)c(F)cc45)CC3)cc21 64549374 AXOOPBWOJVOGHK-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF CCOC(=O)c1c(NC(=O)Cc2ccccc2OC)sc2c1CCN(C(=O)OCC)C2 73156115 HHWPLEARPZXZQK-UHFFFAOYSA-N 446.525 3.629 0 1 IHAF O=C1NCc2cc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)ccc21 84671097 PDHPVHXAEDIWBQ-UHFFFAOYSA-N 435.871 3.856 0 1 IHAF O=C(N[C@H]1CC[C@@H](C(=O)Nc2ccn(-c3ccccc3F)n2)CC1)c1cccc(Cl)n1 147424766 KLEYVDWXPKPAEX-SHTZXODSSA-N 441.894 3.987 0 1 IHAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C3=CCN(C(=O)[C@@H]4CCOC4)CC3)cc1)C2 166847883 XKPAXDPEVGGXMN-JOCHJYFZSA-N 442.519 3.758 0 1 IHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695344 UGPPTQGKXRFYKI-XZOQPEGZSA-N 447.487 3.816 0 1 IHAF O=C(c1ccc(Cl)cc1Cl)N1[C@H]2CCC[C@@H]1Cn1c(-c3ncc(F)cn3)nnc12 215978109 OFEDUVRGSIXSPB-DOMZBBRYSA-N 433.274 3.931 0 1 IHAF CCc1nn(CCOC)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220321820 AEOQRVQQPVQSRQ-FQEVSTJZSA-N 440.931 3.502 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C(F)(F)c4ccccc4)nc3n2)C1)N1CCCC1 221258608 DAJGQALSWYAHSG-MRXNPFEDSA-N 425.483 3.937 0 1 IHAF COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1 299831874 JEFLKZKNAVDDCN-UHFFFAOYSA-N 448.615 3.877 0 1 IHAF Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)C[C@H]2c2cccc3c2OCCO3)cc1 299840668 YILKRQSNHJJFJH-HNNXBMFYSA-N 426.416 3.820 0 1 IHAF C[C@]12CC[C@](O)(C[C@@H]3CO3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846900 JRGHECNPRSSSIR-GMIOENNVSA-N 430.585 3.763 0 1 IHAF CCn1cc(Br)c(Cc2nc3ccc(I)cc3[nH]2)n1 586999999 ITURVQISTSWINF-UHFFFAOYSA-N 431.075 3.737 0 1 IHAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)[C@@H](C2)C3=O 587419324 BYJBHLIKNFTDRV-FMZJRRIVSA-N 448.441 3.698 0 1 IHAF CCOC(=O)CCC[C@]1(CC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595153 JEYFJAPFBUHODG-ZJSXRUAMSA-N 442.464 3.779 0 1 IHAF COc1ccc(C2=NO[C@H](c3ccc(O)cc3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721954 RWBCZWQUNMYKCM-NFBKMPQASA-N 433.416 3.779 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ncc(Br)cc2F)N1 962697996 CJTVBOSRKVFCMZ-CHWSQXEVSA-N 437.162 3.829 0 1 IHAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3Cc3ccc(OC)nc3)Oc3ccccc32)cc1 2356298802 CGCXHYNKQWJBKG-JTHBVZDNSA-N 445.519 3.668 0 1 IHAF CCNC(=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 2356321707 LZQHVUJJOZYPFY-MOAAXZLWSA-N 435.634 3.511 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356389216 MGMLBFBCDCPWIV-XXOKFWJWSA-N 446.628 3.944 0 1 IHAF CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2nccn2-c2ccc(OC)cc2)CC1 12307120 KWSUBPVPYNGAGY-JOCHJYFZSA-N 441.572 3.985 0 3 IHAF CCOC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)o1 39791375 DHMMBOPJUQCCRQ-UHFFFAOYSA-N 433.511 3.501 0 3 IHAF COc1ccc([C@@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 2138852 QHAKCBXNRUCPEX-RXFWQSSRSA-N 431.536 3.864 0 1 IHAF biogenic COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374488 GEOMINBWFXSCOW-QKEQKLBSSA-N 444.524 3.631 0 1 IHAF in-man O=C(c1ccc(Cn2nnc3ccccc3c2=O)cc1)N1CCC(Cc2ccccc2)CC1 20645983 ZXFLUXULQFSCIZ-UHFFFAOYSA-N 438.531 3.935 0 1 IHAF Cn1nnc(-c2ccc3[nH]c(=O)c(-c4cc5cc(CN6CCCCC6)ccc5[nH]4)cc3c2)n1 34804253 KQSPGFVWHKWOOD-UHFFFAOYSA-N 439.523 3.853 0 1 IHAF CC(C)(C)c1cc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)c2c(c1)CCO2 40955122 HXEYFRJUXUQURK-SOFGYWHQSA-N 446.544 3.759 0 1 IHAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCCc3ccccc3)ncnc21 82179788 KVHGAOXHIDFZFK-UHFFFAOYSA-N 433.512 3.899 0 1 IHAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CCCCC2)cc1 95894445 BEVOGRMZZHUTEL-SMIHKQSGSA-N 449.551 3.983 0 1 IHAF COCc1nc(C)ncc1OC[C@@]1(c2cccc(F)c2)C[C@H]1C(=O)Nc1ccc(F)cn1 96283741 WRPGNWQVJUWOTB-FDDCHVKYSA-N 440.450 3.580 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]2N3)cc1 100087519 FKWMNBPNRPMFHZ-YXFZHOHLSA-N 434.561 3.799 0 1 IHAF Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1 100270173 UVMRKVIVJZUHKE-WOJBJXKFSA-N 447.560 3.632 0 1 IHAF CCC[C@H]1COCCN1c1nc2c(C(=O)NC3C[C@H]4CCC[C@H](C3)N4C)cccc2o1 101372637 BIKQMUIIBHYLFG-QRVBRYPASA-N 426.561 3.578 0 1 IHAF CCN(CC)c1ccc2c(c1)Oc1ncn(N)c(=N)c1[C@H]2c1ccc(Br)cc1 102820134 FVYFVHBILJWIBT-SFHVURJKSA-N 440.345 3.971 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118936868 AEDBOXCTQDATMF-PLQKPZFBSA-N 446.628 3.944 0 1 IHAF endogenous,in-man Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CCCC[C@@H]3O)CC2)ncc1Cl 146880768 NTTNRQXSHZICRR-PMACEKPBSA-N 428.964 3.742 0 1 IHAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@@H]1c1c(F)cccc1Cl 169726941 SDDLRWPVGZJTTG-VQIMIIECSA-N 433.867 3.540 0 1 IHAF O=C(Nc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1 195455157 ZYOHRUPNVHUMDI-PNZRWIHMSA-N 449.414 3.512 0 1 IHAF COCCCNC(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1 203005543 RQBJSVSFCXBHIB-UHFFFAOYSA-N 435.532 3.650 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299878723 JPIVYHQXIDSWJP-CFSSXQINSA-N 448.336 3.746 0 1 IHAF COc1ccc2cc(Nc3nc(C(N)=O)c(NC(=O)c4ccc(N)cc4)s3)ccc2c1 473164988 LSEABFAFSPEAJY-UHFFFAOYSA-N 433.493 3.982 0 1 IHAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(S(=O)(=O)N(C)C)o4)nc3c2)cc1 586931201 NRNCAGUQDHNSPV-UHFFFAOYSA-N 441.465 3.652 0 1 IHAF CCCc1nc(-c2nc3cc(C4=C(C)CC(=O)NN4)ccc3[nH]2)nn1-c1ccccc1F 587156017 QOWXVEGNAFJLRU-UHFFFAOYSA-N 431.475 3.658 0 1 IHAF CN(Cc1nc2cc(Br)c(F)c(F)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170314 QVNNDKCIBLJKEQ-UHFFFAOYSA-N 434.237 3.563 0 1 IHAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccnc(O)c2[nH]1)OCc1ccccc1 587204734 SFJQFNWJUFXTHZ-IBGZPJMESA-N 446.463 3.765 0 1 IHAF COC(=O)[C@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577427 NKYOZNOYRHXYOJ-SQJMNOBHSA-N 429.428 3.914 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768150 KTTMKBVYMZSRCU-PCMMCCAGSA-N 430.321 3.753 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1cccc3cncn13)N(C(=O)c1ccccc1N)CC2 963152936 JLAWTQHWYCLLEJ-HSZRJFAPSA-N 428.492 3.722 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccncc1)C3 1772622140 NGGYHCWJEWHWTC-GOSISDBHSA-N 432.549 3.557 0 1 IHAF Cc1cc2ncn([C@H]3CCCC[C@@H]3O)c(=O)c2cc1Cc1ccc(-c2cnn(C)c2)nc1 1772622406 XUBGCERYHYKTCV-ZEQRLZLVSA-N 429.524 3.567 0 1 IHAF COc1cc(CCn2cnc3sc(CN4CCC(F)(F)C4)c(C)c3c2=O)cc(OC)c1 1857542733 FENILTNNVRDUHN-UHFFFAOYSA-N 449.523 3.867 0 1 IHAF O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nc4c(N5CCOCC5)nccn34)ccc2N1 1857544626 XGMDENYCSCSWDX-UHFFFAOYSA-N 429.455 3.534 0 1 IHAF CN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356617305 XIIQNPDBQYQJDK-PXYBFLJGSA-N 430.677 3.683 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@H](CN)CC4)C(=O)NC2=O)c2ccccc21 13861111 KHZQIBLXYBPFAA-MRXNPFEDSA-N 438.531 3.611 0 1 IHAF COCCOc1cc2ncnc(Nc3cc(O)c(Cl)cc3F)c2cc1OCCOC 28704506 OAQPUVWKEKSUAZ-UHFFFAOYSA-N 437.855 3.922 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CC[C@@H]3CCCS3)CC1=O)C2 38149874 JDFGTSZHKOFGPM-ZEQRLZLVSA-N 429.674 3.816 0 1 IHAF O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCc3ccccc3)c2s1 38513542 FASXQUASEDTNNA-UHFFFAOYSA-N 432.611 3.810 0 1 IHAF CCCc1c(OC)c(NC(=O)CN)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 40896831 CSRKOIIDWZOVAA-UHFFFAOYSA-N 443.935 3.762 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 45256437 CQEQWCFWGUVTQH-MAUKXSAKSA-N 434.565 3.625 0 1 IHAF COc1ccc(-n2nc(C)n(CCSc3nnc(-c4ccc(Cl)cc4)o3)c2=O)cc1 58506408 KBBPVQSNCDZENL-UHFFFAOYSA-N 443.916 3.847 0 1 IHAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccccc3C)n2)c1OC 82072784 DMQSEXYNOFPWTL-HXUWFJFHSA-N 449.507 3.588 0 1 IHAF O=C(NCCN1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604945 PSOGAWHFIYVNRZ-XDJHFCHBSA-N 448.954 3.820 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874560 NBQQUWFQDCSQQN-JIMJEQGWSA-N 427.548 3.814 0 1 IHAF C[C@H]1CC[C@@H]2[C@H](C)[C@H]3[C@@H](O)C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1 95910379 DRFSPDBMXZHMAP-PVBJOXJASA-N 431.661 3.534 0 1 IHAF biogenic,in-vitro O=C(Cc1ccccc1)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1 96169517 XFKOHUCULTTYHN-XLIONFOSSA-N 432.442 3.682 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC(C(=O)N(C)CCO)CC3)cc12 114711493 VZGAQHYVKQUMGY-UHFFFAOYSA-N 446.617 3.651 0 1 IHAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 144947230 QCKPKLARKJPDIF-ZSTWQFLISA-N 439.600 3.926 0 1 IHAF O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 169366841 WSWGAWAOUISRKA-HLDKGHONSA-N 440.975 3.570 0 1 IHAF C[C@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 169684924 XJQPUMGIUIXVMH-FORDYWAESA-N 428.356 3.589 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4c(c3)CCO4)c2)c2cncnc21 169707661 PCQJOLADQJCBTG-UHFFFAOYSA-N 441.491 3.754 0 1 IHAF CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CCC3)cn12 222586517 PYQBFBUDRMJASK-UHFFFAOYSA-N 430.574 3.964 0 1 IHAF Nc1ncc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@H](C(F)(F)F)C3)cc2F)cn1 224765046 UDUJFXRCZZVNQY-IBGZPJMESA-N 446.404 3.935 0 1 IHAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@H]3CC[C@H]2C3)cc1)[C@@H]1CCNC1 253656059 QSLYLGFILBHTHP-GVXSCFBNSA-N 433.596 3.726 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)c(OC)c1 299883176 QWRJNKDUXJPMIS-PFATUAPWSA-N 446.503 3.645 0 1 IHAF O=C(O)c1cc(Br)cc2nc(-c3nc(Cl)cnc3Br)[nH]c12 587005775 RJKKQFRFPNKOMC-UHFFFAOYSA-N 432.459 3.897 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 587228742 QPMLXMUIAKEFSK-UHFFFAOYSA-N 444.495 3.893 0 1 IHAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570491 IZGJIZNGEIVFOT-VMHIWSLOSA-N 425.481 3.901 0 1 IHAF CCn1nc(C)c(C(=O)c2c(C(=O)OC)[nH]c3c2c(Br)cc2n[nH]cc23)c1C 587623391 SAJXANITOHJFPX-UHFFFAOYSA-N 444.289 3.658 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1cc(Br)c(C)n1 587866424 CSUMRPBVYIMEBH-UHFFFAOYSA-N 444.211 3.580 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCCc3ccc(OC)cc3OC)[nH]c2c1 587928273 AJNAZTWMYIZMBS-UHFFFAOYSA-N 431.558 3.786 0 1 IHAF N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)no1 1772571890 IPZBDGHYAMMDGT-KRWDZBQOSA-N 446.540 3.899 0 1 IHAF CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cncn23)c1 1772653997 NZEPQKGPMJEKOH-UHFFFAOYSA-N 445.447 3.564 0 1 IHAF Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(C(N)=O)cc1 1857607298 PABMYSZRTMBGJL-UHFFFAOYSA-N 427.508 3.754 0 1 IHAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)O2 2356356542 ZYNLNKHTPOEPDQ-AQZJZZMPSA-N 438.432 3.785 0 1 IHAF Cc1cccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)c1 15952246 GYRQGRCMLVJASH-IBGZPJMESA-N 448.523 3.653 0 3 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4296954 HUGBYUOZHOTMBK-OTPBECDQSA-N 445.947 3.515 0 1 IHAF Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cnccn4)c(C)o3)c2)c(C)o1 11981211 AQOZZKKRQJMIOR-UHFFFAOYSA-N 431.452 3.832 0 1 IHAF O=C(O)[C@@H]1Cc2ccccc2N1C(=O)CC[C@@H](CCCCc1cccc2cncn12)C(=O)O 13525515 ASPNODBVPHUNLM-VGSWGCGISA-N 449.507 3.571 0 1 IHAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)sc3ccccc13)C2=O 13744339 AFSLAEMRLQDHMP-UHFFFAOYSA-N 445.518 3.575 0 1 IHAF CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@@H](O)C1 13834663 KMOIDYHHPHGHBT-BZNIZROVSA-N 433.913 3.789 0 1 IHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)c1OC 15953462 MZPCVNWTOHXARC-HYBUGGRVSA-N 447.535 3.526 0 1 IHAF biogenic COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@H]1c1ccc(O)cc1 29325648 LETDILBIJFPIPW-RPWUZVMVSA-N 437.492 3.959 0 1 IHAF CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1Oc2cc4c(c(O)c2C(=O)[C@]31O)C=CC(C)(C)O4 33832151 HMLFQVDHVQECID-RCZVLFRGSA-N 434.444 3.942 0 1 IHAF biogenic,in-vitro CCN(CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 34841994 BNXCKNFYLODKCG-GOSISDBHSA-N 439.506 3.990 0 1 IHAF CNC1=N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1 58590819 PJKIYGUQEBFFSO-VBNMEBLOSA-N 433.487 3.848 0 1 IHAF COc1cc(-c2cccc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 96930131 FNXIRSNEIRPSGO-UHFFFAOYSA-N 427.453 3.556 0 1 IHAF CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O] 101084255 QZOKPZADMFTRFL-JXMROGBWSA-N 427.477 3.847 0 1 IHAF O=C(O)c1ccc(COc2ccc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)cc2)cc1 117730596 RSUNWYDYKLNWCM-HSZRJFAPSA-N 432.476 3.877 0 1 IHAF O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(F)cc2)[C@H]2CC[C@H]21 208793482 CIUIKZDMVPNTSP-CBQOVEMMSA-N 438.455 3.991 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OCC2(C(F)(F)F)CCC2)cc1F 216245100 BTESSRICXAOFEB-UHFFFAOYSA-N 429.819 3.813 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659979 LLYKFTJDMLXUDK-JFCRELGNSA-N 433.548 3.542 0 1 IHAF CN1[C@H]2C[C@@H](CO)[C@H]1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12 253679614 XWTXPJAFVMVCOJ-UHOSZYNNSA-N 447.926 3.727 0 1 IHAF CC(C)C[C@H](O)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586900904 LAKRFQXFPJLIHU-DEOSSOPVSA-N 449.599 3.685 0 1 IHAF COC(=O)c1ccc2nc([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1OC 587114261 YGSNJEKOKJRDOI-FQEVSTJZSA-N 435.402 3.777 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccc4c(c1)OCCO4)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587454855 YZCHZVCZRXSDMD-AFMDSPMNSA-N 444.439 3.856 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)OC)C1 587488655 RKKMWBMPIWUKNT-PKTZIBPZSA-N 433.501 3.621 0 1 IHAF COC(=O)C1CN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)C1 587580051 BAMAJUBXALDRHB-URXFXBBRSA-N 431.444 3.704 0 1 IHAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594897 PTAKYEGDMWFGLR-OFVILXPXSA-N 448.427 3.599 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2ccc(Oc3ccc(F)cc3)c(F)c2)c1OC 587944608 FXCDIHMPFYUEGE-INIZCTEOSA-N 447.390 3.993 0 1 IHAF CC(C)(C)OC(=O)n1cccc1[C@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962648275 ZDYTVPLDGDVDIK-ZBFHGGJFSA-N 426.391 3.858 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2cccc(N3CCN(Cc4ccccc4)CC3)c2)N1 962900646 JCYFUNFQICFSAD-AHWVRZQESA-N 445.538 3.836 0 1 IHAF Cc1cc(C(=O)Nc2ccc(C(=O)O)nc2)n(Cc2csc(N3CCCCC3)n2)c1 1857615315 NZMMWIVINVPUMW-UHFFFAOYSA-N 425.514 3.637 0 1 IHAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)cc3F)c2N1 1911582389 DWSVSRWDUUICPI-FQEVSTJZSA-N 431.254 3.958 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)c1ccc(Br)o1 36386617 NQCGFJWERLLLMM-UHFFFAOYSA-N 446.345 3.995 0 3 IHAF CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 61929369 MAOYEOSNVGELBI-HXUWFJFHSA-N 446.507 3.583 0 3 IHAF CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCc2ccc(Cl)c(Cl)c2)CC1 61936131 YHWGICFVNVVOSL-MGPUTAFESA-N 440.415 3.621 0 3 IHAF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775082 ZJMJOOICLZKAIP-CYBMUJFWSA-N 444.459 3.674 0 1 IHAF COc1cccc(NC(=O)c2ccc3oc(=O)c(S(=O)(=O)c4ccccc4)cc3c2)c1 9610679 WTMMZBYNEBHIDS-UHFFFAOYSA-N 435.457 3.887 0 1 IHAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C)c3)ccc2[nH]1 13986582 HAYAHGGSOOWYJK-DEOSSOPVSA-N 428.448 3.903 0 1 IHAF CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2O1 26024628 VVGMHXPSOGMVOH-UHFFFAOYSA-N 426.469 3.848 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26500919 SOAAQDRMUAREJG-STBIMZFSSA-N 438.605 3.860 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)CCc2ccccc21 29404027 AQILOBLPXYCGKS-GOSISDBHSA-N 428.916 3.760 0 1 IHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(C(F)(F)F)nc2sccn12 72106177 XMJHVXGFRXQPKD-UHFFFAOYSA-N 443.447 3.776 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95730283 BFKPGMXAQGECHU-FXSWEOMTSA-N 441.547 3.606 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894039 QACVPTYWWPPYCW-YTFSRNRJSA-N 431.467 3.847 0 1 IHAF CCCCc1ccc(Oc2ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc2F)cc1 103301150 USJWJJGWOZWVDB-OAQYLSRUSA-N 441.436 3.692 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2cc3ccccc3cn2)C1 146372183 ZFYHLMSFGMIYGI-FQEVSTJZSA-N 435.434 3.744 0 1 IHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@@H]2CCOC2)nc1C#N 219039762 BNNIAZIWRMSHBX-HXUWFJFHSA-N 437.503 3.872 0 1 IHAF COc1ccc2cc1-c1cc(ccc1O)CC[C@@H](O)C[C@H]1CCC[C@H](C[C@@H](O)CC2)N1 238756595 IMHNVGKPQLKSHM-YSFYHYPLSA-N 425.569 3.959 0 1 IHAF [C-]#[N+]c1ccc2c(c1)[C@@]1(NC(=N)N(Cc3ncccn3)C1=O)[C@]1(CC[C@H](OC)[C@H](CC)C1)C2 473197992 AVVORUVBZPZBAG-XCQFCKIQSA-N 444.539 3.557 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(Br)cc1 586985136 KNMWHFFNFJRVCB-HNNXBMFYSA-N 430.302 3.907 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCN1C(=O)c3ccccc3C1=O)(c1ccccc1N)O2 587392920 XOLUIWAAYFZRON-SANMLTNESA-N 441.487 3.706 0 1 IHAF O=C(c1ccc(N2CCOCC2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658066 JSRVHQSNXVTEBF-UHFFFAOYSA-N 447.441 3.867 0 1 IHAF COc1ncc(C)cc1[C@@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625859 DCELHOZIXUMEBC-PMACEKPBSA-N 440.496 3.937 0 1 IHAF COc1cccc2c1N(C)C=C(C(=O)O)[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962696517 FVTWMQMEDGPVRD-IZHWHUGBSA-N 440.540 3.860 0 1 IHAF COC(=O)c1ccccc1[C@@]1(c2ccc3c(c2)NC(=O)CO3)NCCc2c1sc(C)c2C 963012742 QUYITXFFZFTXCJ-RUZDIDTESA-N 448.544 3.920 0 1 IHAF CC(C)c1cccc2c1NC(=O)[C@]21c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963148840 OSQGIMRCKGDBBM-IVZQSRNASA-N 443.525 3.709 0 1 IHAF C=Cc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12 1857580704 LDUMTUWAXOMQMP-UHFFFAOYSA-N 442.610 3.878 0 1 IHAF COc1cc([C@@H]2OC[C@]3(C)[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@]23C)cc(OC)c1O 2356557004 WMBGFAAYQOSHMX-CJRSTVEYSA-N 446.496 3.988 0 1 IHAF O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1 6530793 CQLQQSZKERJFLN-UHFFFAOYSA-N 433.903 3.799 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61907441 IWPQGDVBXGLROO-QGZVFWFLSA-N 431.539 3.582 0 3 IHAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4214935 BZDZVTSSRZLCRE-XZOQPEGZSA-N 429.561 3.838 0 1 IHAF CN1c2nc(-c3ccccc3Cl)c(-c3ccccc3Cl)nc2C(N)=NS1(=O)=O 26959156 KKHFPZZAGRAVGP-UHFFFAOYSA-N 434.308 3.517 0 1 IHAF C[C@@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@H]12 27520526 JMQRGAHHLIUVHX-JFHCXISLSA-N 439.533 3.604 0 1 IHAF COc1ccc(NCC2CC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 28522520 MHRMHXVXRNSIPN-UHFFFAOYSA-N 437.540 3.640 0 1 IHAF CN(C)C[C@@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)O 29486787 LMCRNNXUEWLIIY-FQEVSTJZSA-N 433.932 3.842 0 1 IHAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(F)cc32)c(C)c1C(=O)N1CCCC1 71282099 SKZLIYOCSLCXFN-HKWRFOASSA-N 438.547 3.846 0 1 IHAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccccn3)c2N2C[C@@H](C(C)C)N=C12 71332039 PWFMCYVGZAXIIE-IBGZPJMESA-N 432.503 3.809 0 1 IHAF COc1cc(-c2[nH]c(=O)[nH]c2C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC 71341098 PKLAHZZWZBKBJD-UHFFFAOYSA-N 438.267 3.955 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)cc1 72119941 CEYJTISFKDEKIP-MOPGFXCFSA-N 439.320 3.681 0 1 IHAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 72316087 QCKPKLARKJPDIF-XHOYROJHSA-N 439.600 3.926 0 1 IHAF CCc1nc(C(=O)N2CCC[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82072854 IWHGDDZWGWHHFI-HNNXBMFYSA-N 427.448 3.525 0 1 IHAF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccco3)n2)C1 82142562 BTADJTLKQXTEIJ-IYBDPMFKSA-N 434.496 3.878 0 1 IHAF CCOc1ccc2cc(-c3nn(C4CCN(CCCN)CC4)c4ncnc(N)c34)ccc2c1 84687738 UAAQWLWCHSPTEB-UHFFFAOYSA-N 445.571 3.613 0 1 IHAF Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(CNCCC(F)(F)F)nc2)cn1 95560088 VLDFXEZOZNXAOY-UHFFFAOYSA-N 443.473 3.862 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95599056 LEWICOHEPVPZQC-SGIRGMQISA-N 446.478 3.544 0 1 IHAF CO[C@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCCCF)[C@H]2O5 100660150 ITTWYDBAQLVMMH-YMOQGPNRSA-N 445.575 3.727 0 1 IHAF COc1ccc2c(n1)[C@@]1(CO2)C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21 103190992 CSZZBZZJRFCGLZ-NRFANRHFSA-N 427.382 3.729 0 1 IHAF C[C@H]1CO[C@@]2(C[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936862 MHNJMWLWHYJLNF-JFTOBWKPSA-N 446.628 3.656 0 1 IHAF endogenous,in-man CC(C)[C@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 169290222 RHAGDGBYHUBFSA-DURWQBQJSA-N 433.596 3.790 0 1 IHAF CCn1cc(-c2cc3c(-c4ccc(C(C)C)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1 205253829 RBCUQLJADFRREM-KRWDZBQOSA-N 430.560 3.954 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C12CCCC2 208005443 IKZCFKURZZCJHU-OALUTQOASA-N 434.945 3.909 0 1 IHAF Cc1cccc(F)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1 221374982 KFIOWHWPUHFECE-CPUCHLNUSA-N 447.511 3.760 0 1 IHAF CN(C)CCN(C)Cc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 230559369 BCCZCEPFXMMGBX-UHFFFAOYSA-N 434.364 3.927 0 1 IHAF CCC[C@H]1CC[C@H](c2ccc(Nc3snc(O)c3C(=N)NC[C@H](O)CO)cc2)CC1 253994925 WUOGRGRIGKKWNI-MPGHIAIKSA-N 432.590 3.934 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257374921 AEDBOXCTQDATMF-SWJCULCWSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 299883392 RGRNYZGLBPMQFL-QUURXOELSA-N 431.536 3.885 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(O[C@@H](C)C(=O)O)c(Br)c1)[C@@H](C2)C3=O 587414146 SZPCLPJTTIDZKY-VGEBCVCESA-N 433.254 3.798 0 1 IHAF COc1cc2c3c(c1)O[C@@](CCC(=O)O)(c1cc(Br)ccc1OC)[C@@H](C2)C3=O 587420650 YRFPTNFSEFHNSY-BTYIYWSLSA-N 447.281 3.974 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3n[nH]c4c3CCC4)c(=O)c3ccccc23)cc1OCC 587669278 KKWCMDLACLFBSU-UHFFFAOYSA-N 444.491 3.761 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(CCCN(C(=O)c3ccccc3)CC2)N1 962625483 CMDDOZDFPDJHMK-UGKGYDQZSA-N 448.441 3.706 0 1 IHAF C[C@@]1(c2cc(Br)ccn2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962709271 QJGPCAUYWBRZAI-XJKSGUPXSA-N 433.199 3.864 0 1 IHAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)N[C@H](C)Cc2c(OC)ccc(OC)c21 963638635 UIMOSPGPYQCPQW-XJDRPFMISA-N 425.525 3.701 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NC1CCOCC1)CC3 1772613214 LAAHHALUOUOHFU-IBGZPJMESA-N 446.576 3.680 0 1 IHAF C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)Cn1cc(C(N)=O)cn1 1772648579 FAEWMKGPAQUMLP-LVCXQZHOSA-N 427.589 3.571 0 1 IHAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc(-c4cnn(CC(=O)N(C)C)c4)cc23)c1 1857545829 WXDTUTZSURADMA-QGZVFWFLSA-N 428.540 3.793 0 1 IHAF CS(=O)(=O)N1[C@H](c2ccccc2)CC=C(C(=O)O)[C@@H]1c1cccc(Br)c1 1857560777 XEGFSNNSRGTPAN-ROUUACIJSA-N 436.327 3.908 0 1 IHAF COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O 1857575830 DXROAFDKCSRXKC-UHFFFAOYSA-N 447.413 3.688 0 1 IHAF COc1ccc(CNC(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2Cl)c(OC)c1 1911572068 KMHJZVVFVXIOSJ-SFHVURJKSA-N 437.323 3.818 0 1 IHAF CC(=O)O[C@@H]1C[C@H](CC=C[C@@H]2CC=CC(=O)O2)O[C@H](C=Cc2ccccc2)[C@@H]1OC(C)=O 2356337766 BZDVLYSISKBBJQ-JRYGSTJPSA-N 440.492 3.539 0 1 IHAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2[C@H]3C[C@H]4OC(=O)C[C@]4(O3)[C@@H](O)C[C@H]21 2356790442 FOZBNEJOSHJUTL-BJCRDGMMSA-N 432.601 3.842 0 1 IHAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)cc1 61905527 IMFXGMSHQCAIDV-DEOSSOPVSA-N 431.448 3.768 0 3 IHAF O=C1NC(=O)[C@H](Cc2ccc(F)c(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)S1 3929314 CUEROBNOJYMPEH-HNNXBMFYSA-N 426.391 3.669 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 4546615 YKFMBONJVFINOU-PMACEKPBSA-N 427.545 3.966 0 1 IHAF CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21 13900146 OVLVJEWIMTYWCH-NRFANRHFSA-N 434.496 3.878 0 1 IHAF O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2cccc(I)c2)CC1 29053228 PEISELQYVALLCE-NHCUHLMSSA-N 433.333 3.999 0 1 IHAF COc1ccccc1N1CCN(CCNc2nc(C(F)(F)F)nc3ccccc23)CC1 29127125 FVJIMRXSKWNYGQ-UHFFFAOYSA-N 431.462 3.891 0 1 IHAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3F)n21 82156175 FECVHEVOYIXWFN-UHFFFAOYSA-N 449.461 3.724 0 1 IHAF C[C@@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211390 OUCXJEKNEAUCPT-GFCCVEGCSA-N 447.322 3.669 0 1 IHAF CCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C 84733425 KOXJQSYGFJCMKS-UHFFFAOYSA-N 438.475 3.628 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)c1 95873946 FXRYMTSBZMVEHX-SDHSZQHLSA-N 437.584 3.705 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@@H]1N2CCCF 100529267 HXWLAJVUJSVENX-CSUWRMLISA-N 427.291 3.760 0 1 IHAF in-man CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103093342 IZEVUZCGZCTIOX-FVGIMDHTSA-N 437.960 3.661 0 1 IHAF C[C@@H](Oc1nc(Nc2ccc(S(=O)(=O)C3CC3)cc2)ncc1C(F)(F)F)C(C)(C)O 118161207 CFCFOHDIBWRIJY-LLVKDONJSA-N 445.463 3.713 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@](O)(CO)CO2 119268731 LAJZFNUUUUJYJR-OPGQAFBSSA-N 446.628 3.801 0 1 IHAF in-man O=C(COc1ccc(OCc2ccccc2)cc1)NCC(=O)N[C@H]1CCCc2ccccc21 137701721 ITWXSFIZRMNTRV-VWLOTQADSA-N 444.531 3.954 0 1 IHAF C/C=C/C=C/C=C\[C@H](O)[C@@H](C)[C@@H](CC[C@@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 195498774 PQNNIEWMPIULRS-DAUAVYGASA-N 428.462 3.684 0 1 IHAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)n(C)c2=O)c1C)C1CCOCC1 219587793 ZWVYIFCQFKXAMG-UHFFFAOYSA-N 445.991 3.899 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)nc1 220228042 WZNLAFQIYMDZMY-UHFFFAOYSA-N 442.444 3.888 0 1 IHAF Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 221586832 GEZCLAKVGCBGTG-GBQNYCKYSA-N 442.559 3.518 0 1 IHAF CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=N)c3ccccc35)cc2c1 473135906 VRVAJUSXDHCQNV-WGDIFIGCSA-N 426.520 3.787 0 1 IHAF N[C@@H](N=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170466 DILJHHFKDYZHRZ-IBGZPJMESA-N 425.445 3.894 0 1 IHAF CC1=C[C@@]2(CC(=O)N1CCCC(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342203 MCRRKFYMMBVDRD-VWNXMTODSA-N 439.439 3.630 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596102 NJIXCDJMOQQHKN-AAORUROXSA-N 442.464 3.635 0 1 IHAF O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)n1nc2cc1Oc1ccc(F)cc1-2 587875891 OQZWMRHHROQIPS-CQSZACIVSA-N 427.457 3.536 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ccc(Cl)cc3-n3cncn3)N12 962673042 VBJCMGGESNGRKH-NFBKMPQASA-N 433.899 3.657 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@H]3c1ccccc1OCCCN1CCOCC1 963041901 ZPLSCCFOILYPOU-SANMLTNESA-N 433.552 3.580 0 1 IHAF CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1 1857555740 QPZPCDQETGMDJR-GOSISDBHSA-N 439.535 3.950 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2C[C@@H]3C[C@H]1C[C@@](Cc1nn[nH]n1)(C2)C3 1857579024 YBVGWBXXKAHRFL-WFQZEPFKSA-N 429.952 3.564 0 1 IHAF COc1ccc2c(c1)nc1n2[C@H](CN(Cc2nccs2)Cc2nccs2)COC1 2356302553 YUCDFZHZTUFBMX-CQSZACIVSA-N 427.555 3.732 0 1 IHAF C[C@@H]1[C@@]2(C[C@H](O)[C@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356493838 IKSYYPXUFFGNKE-SAFCPACKSA-N 446.628 3.800 0 1 IHAF CC(=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@@]21O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356778891 GUGKETBJPXLNIM-WFAUQQTMSA-N 448.600 3.638 0 1 IHAF CSC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 61923596 HOZYKFMCOJPEPZ-CRAIPNDOSA-N 448.386 3.811 0 3 IHAF COc1ccc([C@H](C(=O)NC(C)(C)C)N2/C(=C3\C=CC(=O)N=C3)Nc3ccccc32)cc1 199235792 SCMHWUXWSUMKOW-PLPWKKLYSA-N 430.508 3.962 0 3 IHAF O=C([C@H](c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1 594139 JPKWKUYBWYEOPD-FQEVSTJZSA-N 445.548 3.588 0 1 IHAF CCn1c(S[C@H](C)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O 1632329 XBPAWLOIOIZXJC-MRXNPFEDSA-N 448.548 3.578 0 1 IHAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NCc1ccccc1OC 12531653 WJKYPAKNWCKQSS-JPMIEVGJSA-N 446.632 3.664 0 1 IHAF biogenic COc1ccccc1CO[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881280 ROIAVNVAPGZKLU-RBUKOAKNSA-N 439.293 3.546 0 1 IHAF O=C(Nc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc4ccccc34)CO[C@@H]21 36362263 ALKNKRYWPZOCDK-CIAFKFPVSA-N 433.464 3.745 0 1 IHAF biogenic COC(=O)[C@@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1 45254938 KSWPRZZLHWNBRN-FQEVSTJZSA-N 437.477 3.816 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccco1 82142478 YIGRKWLMUQXRNS-RTBURBONSA-N 444.576 3.734 0 1 IHAF CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 84604178 LUSPDWONACCXEQ-NBVRZTHBSA-N 436.943 3.676 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@@H]3CCCC[C@H]3C)C(=O)O)cc2)n1 84758880 CDROWTZQLMBXDQ-YHYVQYDKSA-N 439.556 3.683 0 1 IHAF CC(=O)Cc1cc2c3c(cc(O)c2o1)Cc1cc2cc(O)c(C)c(O)c2c(O)c1C(=O)O3 85596569 DDLWBKHRHDIANX-UHFFFAOYSA-N 434.400 3.972 0 1 IHAF biogenic CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H](N)CC2 88260538 WUUAVEZVOITAFJ-YLJYHZDGSA-N 443.396 3.521 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95894028 CKHKPLFTEWBJAX-RJGXRXQPSA-N 449.457 3.986 0 1 IHAF O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cc(CN2CCOCC2)cc1Cl 96928692 QSFMPQLQSJISRV-UHFFFAOYSA-N 449.338 3.821 0 1 IHAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OCc3ccccc3)c1)C1=C(O)CCCC1=N2 100703191 UPPAVJDYESCHMS-OAQYLSRUSA-N 443.503 3.877 0 1 IHAF CN(C)C[C@@H](OC(=O)N1Cc2c(Nc3ncncc3F)n[nH]c2C1(C)C)c1ccccc1 115987581 YZTCJPKXCNVMFY-QGZVFWFLSA-N 439.495 3.573 0 1 IHAF CNC(=O)c1cccc(Nc2ccnc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1 118584583 DJHYEWGXOZIHBO-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF CCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 144629160 VDBCMUZSRZGQBK-RUZDIDTESA-N 438.476 3.977 0 1 IHAF CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C(F)(F)F)c(OC[C@@H]2CCCO2)n1 150226803 CBCSOQHQCIRMSH-ZDUSSCGKSA-N 432.439 3.510 0 1 IHAF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)c(OC)c1 238771968 OLHYSEOBSRIXMH-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1F 299836958 NZBKNUPBQVGJOI-DEOSSOPVSA-N 438.405 3.925 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)nc-2[nH]1 587119229 AGGSZVQJJZURDV-UHFFFAOYSA-N 443.433 3.765 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc4nc(Cl)nc(N5CCOCC5)c4s1)[C@@H](C2)C3=O 587453081 PBAOHMHEOWHQBK-KPZWWZAWSA-N 443.912 3.679 0 1 IHAF C[C@@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518380 GZADCFJOTRWVTR-SANMLTNESA-N 435.520 3.684 0 1 IHAF O=C1Nc2ccccc2O[C@H]1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661212 LRWJJLQCHZBMMV-FQEVSTJZSA-N 429.407 3.633 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587692884 IETSYJZKOJBUIQ-NIVTXAMTSA-N 427.701 3.729 0 1 IHAF COc1ccc2oc(N)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)c2c1 587743635 DZDDBULWQGGIGG-YYSFKGJASA-N 433.277 3.909 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587777463 ICINQVLPILVZMA-HCQWSFJTSA-N 433.321 3.887 0 1 IHAF COc1cc(Cl)c([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962637470 MBKARCSPPAWOBB-YOEHRIQHSA-N 431.794 3.944 0 1 IHAF O=S1(=O)C[C@@]2(c3cc(Cl)ccc3O1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962710388 LPDGKHICIRZCPS-VLIAUNLRSA-N 439.961 3.809 0 1 IHAF COc1ccc(N2C(=O)[C@@H]3NN=C(c4ccc(Cl)cc4)[C@@H]3[C@@H]2c2cccc(F)c2)cn1 1857560031 KTZPZGHUJINSOX-NNWRFLSQSA-N 436.874 3.963 0 1 IHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@H](c2cccs2)[C@H]1NC(=O)C1CCCC1 2356359048 CDWBZXWECRSFHP-AKFKNWHVSA-N 442.581 3.527 0 1 IHAF C[C@@H]1CC[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)OC1=O 2356516138 NABBJVJIYSVUML-DSDKAVCRSA-N 448.644 3.926 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055672 NLGDYWOVMANABD-RQIDZSJNSA-N 428.916 3.860 0 1 IHAF Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC[C@H]4C)cc3C2=O)cc1 28884641 CVSDMGSLOOUFLF-LJQANCHMSA-N 433.552 3.786 0 1 IHAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 35308499 KQQGCZSZDMHKOX-VWLOTQADSA-N 438.568 3.734 0 1 IHAF in-vitro O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)C3CCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 58538205 UFBHFCLTQFBUTO-ZDXQCDESSA-N 441.591 3.754 0 1 IHAF Cc1cccc(O[C@H](C)C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)c1 72113216 KCFBQOOTQNIIGX-KMLDFKBOSA-N 428.573 3.719 0 1 IHAF CC(=O)NCCn1c(C2CC2)nc2c(NCCc3ccc(Cl)cc3Cl)ncnc21 82189471 PVRMHKKAWGOZAR-UHFFFAOYSA-N 433.343 3.801 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2CC1CCOCC1 95894789 SNUUNLITQQJOCW-VJBWXMMDSA-N 441.959 3.947 0 1 IHAF O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1 103250356 SDBXCGIPGMBOSJ-UHFFFAOYSA-N 425.297 3.699 0 1 IHAF NC(=O)c1nc(-c2ccncc2)sc1NC(=O)c1ccc(CCCCCC(=O)O)cc1 149892397 ZRNHKCYYWGCQLA-UHFFFAOYSA-N 438.509 3.744 0 1 IHAF Cc1cc(O)c(-c2ccc([C@@H](C)CS(N)(=O)=O)cc2)c2c1[nH]c(=O)c1sccc12 165407973 LGICPSFBCIDMAT-LBPRGKRZSA-N 428.535 3.816 0 1 IHAF CC1=Nc2ccnn2[C@@H](c2cccc(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720864 WYTXCBFPXWWJMB-RPWUZVMVSA-N 431.515 3.991 0 1 IHAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 255273164 VKOIZBBRXBRRDM-PACNFISLSA-N 429.645 3.886 0 1 IHAF O=C(CCSc1nccc(O)n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847922 ZEMGNPBLWCWPSA-WKILWMFISA-N 425.514 3.557 0 1 IHAF Cc1cc(C)nc(OC[C@@H]2C[C@H]3CC[C@H]2N3C(=O)c2cc(F)ccc2-c2ncccn2)n1 473179077 GNXGACNEGHXILI-YRISNDGFSA-N 433.487 3.762 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(O)nccc5[nH]4)[nH]c23)cc1 586953403 NNPSGEVMKUOXIX-UHFFFAOYSA-N 435.465 3.621 0 1 IHAF COc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(I)c1 587179845 HNLPBRROIDASIB-UHFFFAOYSA-N 448.308 3.595 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c([C@H](C)n3ncc(I)c3C)nc2c1 587182607 QUBPLJNOIMYYAH-QMMMGPOBSA-N 444.660 3.722 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344931 DHCJSMAAHHNDQQ-WXVUKLJWSA-N 426.440 3.951 0 1 IHAF COc1cc2c(c(OC)c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587347149 LLNXQLLZMJSWLT-GBXCKJPGSA-N 435.407 3.755 0 1 IHAF O=C1C[C@@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)Oc2c1ccc1c2CCCC1 587516160 ZATOKGLDVZNKLD-DEOSSOPVSA-N 435.520 3.634 0 1 IHAF Nc1nnc(SC[C@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587616509 DAAGNWMPTVYSHX-MGPUTAFESA-N 427.507 3.729 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OC 587770182 PNZYLVSMNMKSSF-VFZGTOFNSA-N 441.297 3.641 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587773807 JSTZISKFNXOZQW-YUNKPMOVSA-N 432.293 3.577 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587841203 QOJRBZXYUIGWIH-VVVCHXIZSA-N 447.757 3.687 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC(=O)N(c2cccc(C)c2)C1 587870017 SJTWPGBDYKSXHU-OAHLLOKOSA-N 444.413 3.974 0 1 IHAF CCOC(=O)[C@@H]1Cc2ccncc2[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952115 HIWOIBCBEGFTLO-MBSDFSHPSA-N 446.469 3.731 0 1 IHAF CC[C@@H](O)c1c[nH]c([C@@]2(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963472160 PCDPZOLWHRMLQI-VEVIJQCQSA-N 447.746 3.685 0 1 IHAF CCN(c1cccc2c1CC=CCCc1cc(C)nc(O)c1CNC2=O)C1CCNCC1 1857743218 OKUFKPFKQQFJJN-UHFFFAOYSA-N 434.584 3.649 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O 2356332181 ASUPYJUWXMBZOQ-YBLNKWAGSA-N 426.550 3.523 0 1 IHAF CC(=O)N1C(=O)SC[C@@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)C=CCCC(C)=CC(=O)O2)O1 2356332916 LNEREMNREKXZQC-DHSNVRAJSA-N 437.558 3.562 0 1 IHAF O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N(Cc1cccs1)C1CC1 1363391 ZJTQJHMOQBMQOB-OAHLLOKOSA-N 439.002 3.993 0 3 IHAF CCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@H](C)C3)c(C)c2)[C@H](C)C1 199272242 IGBTXVZABYDLIC-DHIUTWEWSA-N 449.643 3.946 0 3 IHAF CC[C@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2nc1O 8580138 SGAVGCYOSNHLHH-LJQANCHMSA-N 426.565 3.716 0 3 IHAF C/C(=C\[C@@H](O)[C@H](O)[C@@H](C)C1=CC[C@@]2(C)C[C@H]3[C@H](CC[C@H]3C)C(C(=O)O)=CC[C@H]12)C(=O)O 102069673 XHFDLHDZJBWKEA-SYXIEMEWSA-N 432.557 3.795 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(COCC(=O)O)(C3)C2 101113192 ONHLADOANHWPPY-GQBJFBHNSA-N 435.948 3.910 0 1 IHAF CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCNCC4)cn3)nc2n1C1CCCC1 117724406 YKWPDJQXUDYJND-UHFFFAOYSA-N 433.560 3.854 0 1 IHAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cc(-c3ccccc3)cs2)C1 61929485 ATTLMRHQVLXKND-NRFANRHFSA-N 434.583 3.513 0 3 IHAF O=[N+]([O-])c1cn2c(n1)O[C@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CC2 115608656 FLPCAIYJNUVZIV-HNNXBMFYSA-N 436.346 3.982 0 1 IHAF Cc1cccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)c1 28703537 CECGELAIBOUHKM-OAQYLSRUSA-N 440.507 3.866 0 1 IHAF CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356825063 HBKRYXQEPCRDFR-DCMQEXTISA-N 442.648 3.982 0 1 IHAF COc1ccc(CNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)cc1 82126612 XYSHQBFBUYKMHQ-UHFFFAOYSA-N 448.527 3.966 0 1 IHAF Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 45191989 NGUOWKOWVCYJAR-UHFFFAOYSA-N 437.519 3.576 0 1 IHAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2cccc(F)c2)[C@@H]1CO 95878463 YAHMYUVSYAOHBK-SNRMKQJTSA-N 434.309 3.994 0 1 IHAF O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNC4CCCCCC4)nn3)c(F)cc2c1=O 98083334 VHMBIGLCHQOBEX-UHFFFAOYSA-N 439.491 3.567 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]32C)cn1 253640129 VYIGMHGPPXZYPW-QGKKGPLKSA-N 443.551 3.714 0 1 IHAF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C[C@@H]1NC(=O)[C@H]2CCCN2C1=O)OC(C)(C)C=C3 31169895 FQFSPHHVEQZCED-RBUKOAKNSA-N 433.552 3.848 0 1 IHAF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nnc(N)s2)(C2CC2)N1 587852770 IRRNZBHKIRPOMI-VPTHRUTESA-N 429.384 3.954 0 1 IHAF CCN(c1ccc(-c2csc(-c3cc(OC)c(OC)cc3N)n2)cc1)S(C)(=O)=O 587923525 VAGXTSPGKYBZTC-UHFFFAOYSA-N 433.555 3.862 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1 587041905 HOHCFNYRAHAQAQ-QGZVFWFLSA-N 441.509 3.645 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587759894 ICWVLBLNGLEVKN-LQAWEQHXSA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706268 PIYBIRQVGKVNJT-XLFHBGCDSA-N 431.252 3.901 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587734221 UJCFEJAFLWITQC-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587113959 PKCDXUDMTUWCLI-HNNXBMFYSA-N 428.418 3.884 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(CCCN(C(=O)c3ccccc3)CC2)N1 962625482 CMDDOZDFPDJHMK-SIKLNZKXSA-N 448.441 3.706 0 1 IHAF CC(C)(C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)C(=O)O 962729681 JHVCWWUHCNNJCD-AOMKIAJQSA-N 449.425 3.806 0 1 IHAF Cc1nc([C@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@@H]2CCCCN2)[nH]c1CO 1772577322 RIRSQKBHJLLABG-FXAWDEMLSA-N 445.926 3.611 0 1 IHAF CCC[C@@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)Nc1cccc(C(F)(F)F)c1 1772620772 DKYAWGRTSRYPGL-CQSZACIVSA-N 428.411 3.884 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@@H](Cc3cc4cc(C(=N)N)ccc4o3)C(=O)O)cc2)C1 13735938 ANKWUHWXZPQHEX-PZJWPPBQSA-N 434.496 3.578 0 1 IHAF COc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)cnc1OCC1CC1 169709358 LDUHWFONLQNBSN-KSFYIVLOSA-N 425.529 3.734 0 1 IHAF CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)cc(F)c3C[C@H]2O)C1 206902628 XPMGBDHYUXMIBV-FYYLOGMGSA-N 443.881 3.893 0 1 IHAF COc1cccc(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)c1 4733220 UWHFKZIYVWZHTH-XZOQPEGZSA-N 447.491 3.657 0 3 IHAF CN1CCCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccccc3n2)CC1 205767496 HSTHRYMYNLWUAD-UHFFFAOYSA-N 430.600 3.848 0 1 IHAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1 13444762 SKDLGPGMOATMSN-QHCPKHFHSA-N 431.621 3.736 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CCCN(c2nc3ccccc3n3cccc23)C1 20489972 NIRDDIMALOCKAU-GOSISDBHSA-N 428.492 3.749 0 1 IHAF C[C@]1(c2ccco2)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@H]5[C@@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1 26997484 BETFOIPWSJOPBI-WXHORGIDSA-N 440.536 3.920 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1c[nH]c3c(C)cccc13)CC2 28008572 QMODJRPTSTXHRT-UHFFFAOYSA-N 449.595 3.985 0 1 IHAF C[C@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@H](C)N1 29048386 JHUJONPWZQSLDC-LKTRMCAWSA-N 442.519 3.856 0 1 IHAF COc1cc(-c2nnc(COC[C@@H]3CC(c4ccc(C)cc4)=NO3)o2)cc(OC)c1OC 45287462 KXQNVPDRBSHWFD-KRWDZBQOSA-N 439.468 3.781 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)cc1 95795369 MTLIKKOEYLZGAR-OBDYRVMHSA-N 430.523 3.972 0 1 IHAF CSC1=Nc2ccccc2C2=N[C@@H](CN3CCN(c4ccccc4Cl)CC3)CN12 100740182 IWUVSDNRQJNLLI-INIZCTEOSA-N 425.989 3.957 0 1 IHAF C[C@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccccc1 101338019 YBBALUHIMYLJPN-LCMUWFFXSA-N 428.523 3.612 0 1 IHAF NCCOc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12 261173013 UEBVBXVCYOKIBR-UHFFFAOYSA-N 425.496 3.501 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCO3 586935439 HNJHXJWRLCZJMX-CQSZACIVSA-N 433.555 3.681 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1 587006356 HGUABIOVWDDSRA-UHFFFAOYSA-N 448.346 3.671 0 1 IHAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]2C[C@H]1C(=O)O 587519002 SRKIKPURYXKEEF-SAASNCCBSA-N 427.497 3.611 0 1 IHAF C[C@@]1(c2ccc(NC(N)=O)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194671 QFPDQBMGVZBRSA-YJBOKZPZSA-N 427.810 3.712 0 1 IHAF CCc1nn(Cc2ccc(-c3nc4ccc(OC)nc4[nH]3)cc2F)c(CC)c1CC(=O)O 1772608285 CDPLOOLWFBLPJW-UHFFFAOYSA-N 437.475 3.769 0 1 IHAF O=C(O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NCc1nnnn1C1CCCCC1 1857556385 PKCQFKVAFSOBQJ-QFIPXVFZSA-N 435.528 3.543 0 1 IHAF COc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1857749925 KLDSYWRXWKHOPX-SNVBAGLBSA-N 447.738 3.860 0 1 IHAF O=C(C=Cc1ccc(O)cc1)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 2356516166 OBSPVONVWCVMCK-UHFFFAOYSA-N 432.384 3.901 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356516599 CQZOYFMPGUUHHJ-WMQYXSDISA-N 434.573 3.700 0 1 IHAF CCOc1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 2662631 YYGYVECHOYGHIP-MRXNPFEDSA-N 442.459 3.896 0 3 IHAF COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)N(C)C)c4)n3c2)c(OC)c1 61903842 BFNLDLYLEVDOBV-UHFFFAOYSA-N 444.491 3.956 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076070 KLWIUETVKGBYKV-JBRSBNLGSA-N 429.520 3.694 0 1 IHAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(O)ccc2[nH]1 13601730 LKNVCDRXNOTZEB-JOCHJYFZSA-N 428.423 3.558 0 1 IHAF CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13861075 LKXLPBCYQGOVBH-MMKWGKFASA-N 439.487 3.797 0 1 IHAF Cc1ccccc1C(=O)c1csc(NCCCNS(=O)(=O)c2ccc(F)cc2)n1 28461271 RBIASHUTAREKFQ-UHFFFAOYSA-N 433.530 3.602 0 1 IHAF CC(C)N1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCN(C3(CN)CCCCC3)CC2)C1 28953549 VEKHFXMIYYNWRJ-PKTZIBPZSA-N 447.067 3.570 0 1 IHAF CCN(CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 34841996 BNXCKNFYLODKCG-SFHVURJKSA-N 439.506 3.990 0 1 IHAF O=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 40423809 UHVNQABYCCITNJ-QHCPKHFHSA-N 446.478 3.811 0 1 IHAF O=C1N[C@H](c2ccccc2)COCc2cnnn2CC[C@@H]1Cc1ccc(C(F)(F)F)cc1 95661154 MQMZEWJVMVPOQN-NQIIRXRSSA-N 444.457 3.934 0 1 IHAF O=C1N[C@H](c2ccccc2)COCc2cnnn2CC[C@H]1Cc1ccc(C(F)(F)F)cc1 95662340 MQMZEWJVMVPOQN-RXVVDRJESA-N 444.457 3.934 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCC3)cc1)[C@@H]2CO 95795401 DSZQZOFAUISKMN-GPXNEJASSA-N 435.499 3.596 0 1 IHAF C[C@H]1CO[C@@]2(C[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936865 MHNJMWLWHYJLNF-CSVINCKTSA-N 446.628 3.656 0 1 IHAF endogenous,in-man O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 169347150 SRQAGRRGQDGCLX-JXQFQVJHSA-N 447.560 3.806 0 1 IHAF c1cc2c3cnc(Nc4ccc(NC[C@@H]5CCNC5)nn4)nc3n(C3CCCC3)c2cn1 169706680 KRDTUJDAEVGZCU-OAHLLOKOSA-N 429.532 3.650 0 1 IHAF CCOC(=O)c1cc2cc(N3CCN(C(=O)Cc4c(F)cc(F)cc4F)CC3)ccc2o1 299827081 FYEZYDPXJPPTLL-UHFFFAOYSA-N 446.425 3.918 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Br)ncc2[nH]1 586946235 VBKJJHNNTDMGBL-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CCOC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587609572 NSCOCUQDLBOFLD-PXDATVDWSA-N 446.411 3.794 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587739259 AEODHKNLZAGTIC-JDORSLCVSA-N 435.337 3.519 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587742335 QTLHWMKIPIHTFU-LRTDBIEQSA-N 435.337 3.853 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753625 BHWJFOAOIDGTSC-XUSGNXJCSA-N 430.321 3.826 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)N[C@H](C)Cc2ccc(F)c(Br)c21 587773806 JSTZISKFNXOZQW-ODXCJYRJSA-N 432.293 3.577 0 1 IHAF C[C@]1(CC(=O)N[C@@H]2CCc3ccccc32)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995830 PCZNQFIZWGTPAM-DRSNIGMVSA-N 434.870 3.626 0 1 IHAF CCCn1cc(-c2nc(Nc3ccc(N4CCN(CC)CC4)cc3F)ncc2F)cn1 1857551232 LEIVDYVXSNXHNI-UHFFFAOYSA-N 427.503 3.914 0 1 IHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(OC)c(N3CCOCC3)cc21 1857635184 UUDFCAWEUFUQPQ-UHFFFAOYSA-N 449.551 3.577 0 1 IHAF COCCN[C@@H]1C[C@H](c2ccccc2)N2[C@@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356298747 ZAHIGXYCXFKMQQ-RKNIQEAPSA-N 433.552 3.748 0 1 IHAF O=C(N[C@@H]1CCc2ccccc21)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205209697 IHKYUIPVIMLROR-LJQANCHMSA-N 436.899 3.609 0 3 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 12494177 WVULKSPCQVQLCU-VMMKUXHOSA-N 449.632 3.594 0 1 IHAF endogenous,in-man CCc1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O 13641548 KPLNDKPZUNFKAQ-UHFFFAOYSA-N 432.572 3.931 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13739894 LLYKFTJDMLXUDK-KYWJMYAMSA-N 433.548 3.542 0 1 IHAF CC(=O)SC[C@@H](Cc1ccccc1)C(=O)N[C@H](CSCc1ccc(C)cc1)C(=O)O 26494486 DDDMGEMGXWFSDP-NHCUHLMSSA-N 445.606 3.936 0 1 IHAF c1cn2c(-c3ccc(N4CCOCC4)cc3)cnc2c(NCc2ccc3c(c2)OCO3)n1 45358413 RHDCGVAREMUNJH-UHFFFAOYSA-N 429.480 3.574 0 1 IHAF CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1 45505956 RVASAZVCHKJYMY-OALUTQOASA-N 439.293 3.798 0 1 IHAF in-vivo COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 62153993 UIUFUQZCCYEGES-QTEQDKRBSA-N 435.524 3.907 0 1 IHAF CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4nccs4)ccc3C)c2c1C 64415812 JRCZEZHRERRTRM-UHFFFAOYSA-N 435.513 3.548 0 1 IHAF CCCCNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(-c3ccccc3)cc2)n1 82154359 MONFMPOBWZZHSO-UHFFFAOYSA-N 431.540 3.889 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CO)cc34)cn2)CC1 96274066 LBBOLBNLXHDGBI-UHFFFAOYSA-N 431.496 3.616 0 1 IHAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)[C@@H](C2)N(CC2CC2)CC[C@@]314 169344295 FMWAPMNLTHJZRN-CNVJREJJSA-N 427.548 3.842 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cncc(OCC(F)(F)C(F)F)c3)ccc1OCC21CC1 220714004 DSXZHBCAGPUTHY-FQEVSTJZSA-N 437.393 3.741 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC4(C)C)ncc3F)C2)cc1 261166890 SAYTWONPPSSRLV-OXJNMPFZSA-N 441.551 3.849 0 1 IHAF CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C 261187889 YANSIERJWDUHRY-XFQXTVEOSA-N 441.544 3.709 0 1 IHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C/c2ccc(O)cc2)cc1 299823431 GEURYHJEFRROEF-UDWIEESQSA-N 429.432 3.855 0 1 IHAF N[C@@H](Cc1cccc(Br)c1)c1nc2cc(I)cnc2[nH]1 586983570 DQLRABOGHPIJDV-NSHDSACASA-N 443.086 3.568 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccc(O)cc4[nH]3)ccc2s1 587032944 DCDWMAVXACIZLW-UHFFFAOYSA-N 425.466 3.815 0 1 IHAF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587070058 PKQMFPWCIPNNNG-CQSZACIVSA-N 447.944 3.614 0 1 IHAF FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2cc(I)cnc2[nH]1 587120257 FQIZAHUBQILXEA-UHFFFAOYSA-N 447.080 3.990 0 1 IHAF COc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(I)c1 587180413 QJZGIAZNQHORBG-UHFFFAOYSA-N 449.292 3.675 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(C(=O)N(C)C)ccc2[nH]1 587181610 WSLNWUAPLJHOSV-JTQLQIEISA-N 437.285 3.704 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587778355 MHEJXVRBIUTJFW-FIKIJFGZSA-N 449.320 3.980 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809161 RDAZPLZCVJUDLJ-YEJXKQKISA-N 434.305 3.807 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cnccc5[nH]4)c3)CC2)CC1 618011779 HFUMDIJQMDHNSD-UHFFFAOYSA-N 446.643 3.814 0 1 IHAF COC(=O)[C@H]1CN(Cc2ccccc2)C[C@]12NC1(CC1)Cc1ccc(Br)cc12 961616332 RQHGLERWVIEVBQ-NFBKMPQASA-N 441.369 3.628 0 1 IHAF O=C(O)CC[C@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962641906 SPUMNFWSNZDUSW-IFXJQAMLSA-N 443.805 3.946 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@H]([C@@H](CNC(=O)OC(C)(C)C)CC3CCOCC3)c3cccc1c32 963037974 ZCFXFRIAYHBYAN-PMAPCBKXSA-N 443.588 3.739 0 1 IHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2cc(F)ccc2F)N1 963183100 PTRKAMYLFAFJFH-WMLDXEAASA-N 435.732 3.564 0 1 IHAF COc1ccccc1CC(=O)Nc1ccc(Oc2cccc(Cl)c2)c(S(N)(=O)=O)c1 1857553616 UXGAFKAQDXIJSN-UHFFFAOYSA-N 446.912 3.970 0 1 IHAF COc1ccn2nc(C)c(C(=O)NCc3ncc(-c4ccc(OC(F)(F)F)cc4)[nH]3)c2c1 1857567218 YWXYQEIFVLHNOJ-UHFFFAOYSA-N 445.401 3.870 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@@H](C)[C@H]2[C@@]13C 2356704940 NSNFAJGODRMRTH-PSUYCXJQSA-N 432.557 3.621 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCC[C@@H](O)C[C@@H](O)C=CC(=O)O1 2356875419 ZPZBRVXCZBYHPI-SPHOGXRMSA-N 428.610 3.783 0 1 IHAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1 4205762 LNOQQDVPXRUYCX-UNMCSNQZSA-N 430.932 3.680 0 1 IHAF Cc1cccc2c1cc(C(=O)OCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1 4631085 BKMPNKBWORCDEJ-UHFFFAOYSA-N 439.519 3.923 0 1 IHAF Cc1cc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc2n1CCN(C)C 13611676 HXOLMWLXGSECNR-UHFFFAOYSA-N 437.978 3.675 0 1 IHAF C[C@H](OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)C(=O)c1ccccc1 13785259 VDRFPLUIQRTPGT-IYSCKDOBSA-N 441.483 3.672 0 1 IHAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n1 15672614 QZOPHMXSAQKMAM-HBMCJLEFSA-N 431.540 3.722 0 1 IHAF biogenic OC1=NCCN1CCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26376661 UIKUTSSOIQGDCL-UPVQGACJSA-N 440.538 3.779 0 1 IHAF CCN(CC)CCOC(=O)[C@@](C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1 29324141 WSSHBIZVZFEFDX-DEOSSOPVSA-N 428.529 3.644 0 1 IHAF COC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1Br 84668623 APXYZEWWJGCRTL-UHFFFAOYSA-N 435.299 3.962 0 1 IHAF CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)CC1 84704266 LDBRFLXYGOYTBE-OAQYLSRUSA-N 445.604 3.533 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2C1 95795403 DSZQZOFAUISKMN-CQOQZXRMSA-N 435.499 3.596 0 1 IHAF COc1cc(Nc2ncnc(Nc3ccccc3C(=O)NC(C)C)n2)cc(OC)c1OC 96273922 LOQBJVFKNDJJHJ-UHFFFAOYSA-N 438.488 3.523 0 1 IHAF Cc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1 101636187 QVNYQMPOJPXEFQ-KSFYIVLOSA-N 427.549 3.982 0 1 IHAF COc1cc(OCC2CC2)cnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 169709302 OWVMDOCWTPGLKF-HRAATJIYSA-N 425.529 3.734 0 1 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3CCc3ccccc3)cc2[nH]1 224148979 IRICHZKTBZWNJG-RUZDIDTESA-N 442.475 3.633 0 1 IHAF O=C1OCC2=C1[C@@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)CCC3 299826973 OMVBTQBLPPMCEI-FQEVSTJZSA-N 426.310 3.693 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299874143 AWTMFRAAZZMANJ-FUPPJEDESA-N 435.549 3.756 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2F)cn1 473219272 SWQDGDPDJGPZLZ-UVFQYZLESA-N 438.528 3.999 0 1 IHAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1C[C@H]1O[C@]12c1ccc2c(O)nc(O)nc2n1 587562562 FOZHNJJARWRYPP-YHSPAPMTSA-N 449.551 3.964 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587761853 QNLDUFARPAZDCY-CDNVCLAFSA-N 441.341 3.990 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587771922 GTHWRZUHPGMUKO-LYZPMTLISA-N 441.341 3.583 0 1 IHAF O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccnc1 653703168 FKPVJOSGKQVIBO-UHFFFAOYSA-N 437.565 3.570 0 1 IHAF CC1=C[C@@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cccc(F)c2N1CC(=O)O 962760096 CXGIPWHNUQVCLZ-UWJYYQICSA-N 434.389 3.523 0 1 IHAF CC1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@@H](c2cc[nH]n2)C(=O)O1 962958661 OKOIVJNMHALSMI-GHTZIAJQSA-N 433.430 3.520 0 1 IHAF CC(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288793 LBFZXJOVGHKHTR-NCYKPQTJSA-N 437.506 3.699 0 1 IHAF Cc1ccc(Cl)cc1N1CCN([C@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 59833479 HFDGPYOTOPHQJX-PZJWPPBQSA-N 433.000 3.723 0 3 IHAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)O[C@H]3CCCC[C@@H]32)cc1 95603700 NRZMIYPGIIJRHE-FKBYEOEOSA-N 429.538 3.787 0 3 IHAF CC[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1 9406776 PASPUVZOLRFBAG-FUHWJXTLSA-N 440.569 3.545 0 1 IHAF CN1CCN(CCN2CCN([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26296465 OJVLTRBLPKFAOC-UPVQGACJSA-N 440.538 3.527 0 1 IHAF CC(C)(C)C(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 27643783 SCGFBQVQYYMKJQ-UHFFFAOYSA-N 446.039 3.860 0 1 IHAF O=C1CN2CCCC[C@@H]2c2c1c1ccccc1n2CCCNS(=O)(=O)c1cccs1 29217962 AACBHVPVFHVVFF-GOSISDBHSA-N 443.594 3.795 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O 34661703 VFRFZAHRSWUZQO-SFHVURJKSA-N 429.883 3.624 0 1 IHAF CCOC(=O)[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 35050000 LLBCMMLRLOVCFI-LJQANCHMSA-N 444.896 3.643 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCCC[C@@H]1O 72139760 CGKHAKNUNHIBMG-NJYVYQBISA-N 449.378 3.683 0 1 IHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95679417 LMGPFIORXPPIGY-PNCHPQGNSA-N 445.604 3.641 0 1 IHAF C[C@@H]1CC[C@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 95919488 IQDIERHFZVCNRZ-YEUIFFHHSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro COC(=N)c1nc2ccc3ncnc(Nc4cc(OC)c(OC)c(OC)c4)c3c2s1 96270431 SCSFTOHNPKDROT-UHFFFAOYSA-N 425.470 3.981 0 1 IHAF Cc1cc(O)nc(NC(=S)NC(=O)c2c(-c3ccc(Cl)cc3Cl)noc2C)n1 103184392 ASROKEDKNHBQMV-UHFFFAOYSA-N 438.296 3.888 0 1 IHAF COc1cc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1O 103291376 VCEMRGGKFBEVLJ-UHFFFAOYSA-N 427.888 3.980 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@@H](C)CN3S(C)(=O)=O 149721341 KGAJGRJEUWRPJD-QWHCGFSZSA-N 446.500 3.844 0 1 IHAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O 169303316 CENUFSLZJTXDBJ-DNVJHFABSA-N 432.520 3.659 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 169689005 OHDZADAWNYXLHO-CHWSQXEVSA-N 433.898 3.663 0 1 IHAF N=c1[nH]c2nc(-c3cc(Br)cnc3NCc3ccccc3)nc-2c(Cl)[nH]1 587001235 VCKLYCFQTATTRO-UHFFFAOYSA-N 430.697 3.807 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1)C(F)(F)F 587006822 PVZJLJJRLFYEMR-UHFFFAOYSA-N 445.220 3.934 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238422 DDONFDKHCBPPNZ-VJESKBHDSA-N 429.521 3.842 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3nc(Cl)nc(N4CCOCC4)c3s1)O2 587412836 CSWHFLVYUPAZGF-OAHLLOKOSA-N 430.917 3.778 0 1 IHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1nn2cnnc2c2ccccc12 587657629 BLZHWJVIGSURKB-UHFFFAOYSA-N 426.386 3.922 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587728554 AUEUSQPYMMJBSD-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774216 UELDBVPNPBTSPV-FKIZINRSSA-N 435.293 3.549 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)s1 587852097 KHLLQINWZNHCJW-YBTHPKLGSA-N 447.377 4.495 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN(c2ncccn2)C1 587863732 SBPQMFIESWFREO-CQSZACIVSA-N 431.418 3.924 0 1 IHAF CNc1nccc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)n1 653671274 KJLDAZXRXYFABW-UHFFFAOYSA-N 427.464 3.839 0 1 IHAF NCCCC[C@H](N)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 3823293 YFQBFBATCINSHI-LEWJYISDSA-N 431.473 3.742 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054568 NJOJMMKMAVBDLT-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF CCCn1nc(C2CC2)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13761005 GLHRDFFFXHECHK-UHFFFAOYSA-N 427.512 3.707 0 1 IHAF O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)cc(F)c3s2)c(=O)c2ccccc12 13860780 OUVWKDIWVGTHPR-UHFFFAOYSA-N 437.374 3.840 0 1 IHAF CCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 40380409 OGKKNPYINZNBLU-CYBMUJFWSA-N 444.479 3.737 0 1 IHAF O=C(NCc1cccc(-c2cccc(CN3CCCNCC3)c2)c1)c1ccc2c(c1)OCO2 40952683 UKAFLVCFAOWFQE-UHFFFAOYSA-N 443.547 3.808 0 1 IHAF CS(=O)(=O)Nc1ccc(OCC(=O)NC/C=C/c2ccc(Cl)c(Cl)c2)cc1 45353452 KNMAPMDCUMPTBE-NSCUHMNNSA-N 429.325 3.573 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCCC[C@H]1O 72139762 CGKHAKNUNHIBMG-NJDAHSKKSA-N 449.378 3.683 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 95555150 GJOKBHBAUQVYFQ-UTKZUKDTSA-N 427.545 3.695 0 1 IHAF CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(F)cc(NS(C)(=O)=O)c2Cl)[nH]1 96174574 VSPVANQWTANQSS-UHFFFAOYSA-N 438.916 3.577 0 1 IHAF CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272204 TUOIZQMYAOXMCX-YKSBVNFPSA-N 443.975 3.636 0 1 IHAF NS(=O)(=O)c1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 96916535 VQYXZRNYNPACLO-UHFFFAOYSA-N 440.091 3.748 0 1 IHAF Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)[C@@H]1CC[C@@H](C2)N1CCO 100633054 AGWMWURSZACDEW-AOMKIAJQSA-N 435.549 3.546 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1 144821187 IFGNENHYXOMAJX-LJQANCHMSA-N 446.555 3.732 0 1 IHAF C[C@@H]1CCC[C@@H]1N(C[C@@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 148519280 GUOVWKGXVUWJQZ-LIVBEALHSA-N 436.524 3.884 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cc[nH]c4cn3)c2)c2cncnc21 221756626 JIUBUUSHZJPAGK-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF CC(=O)c1ccc([C@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@H]3C[C@H]2O4)cc1 253989059 JBHNBBAICUHQSU-YUMYIRISSA-N 431.941 3.772 0 1 IHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cnccc3[nH]2)CC1 586927427 XTQLMVKYLBATOD-UHFFFAOYSA-N 442.541 3.798 0 1 IHAF COC(=O)c1ccc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2n1 587032094 RBTOPZFQMMCQSE-BNDQCTAISA-N 429.527 3.871 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)c3cc4c(s3)CCC4)nc2c1 587033911 CJFWDRWIUMYKTN-UHFFFAOYSA-N 448.342 3.982 0 1 IHAF Nc1ccnc2[nH]c([C@@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587201667 AQJPWPGIAOXNHH-LJQANCHMSA-N 445.479 3.641 0 1 IHAF O=Cc1ccc(OCCc2nc3c(Br)cnc(Br)c3[nH]2)cc1 587566364 IWQMGDANBZBAAU-UHFFFAOYSA-N 425.080 3.917 0 1 IHAF CCOC(=O)c1c([C@H]2CCCN2C(=O)OC(C)(C)C)[nH]c2ccc(S(C)(=O)=O)cc12 587651419 SPYKZGNHZUIGPL-MRXNPFEDSA-N 436.530 3.820 0 1 IHAF O=C(NCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)c1cccc(F)c1 587655358 DGYKSHNSEAWIOR-UHFFFAOYSA-N 437.377 3.551 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(N)=O)(c2ccc(Br)cc2)N1 587682948 SSNYQDMYDIDQNJ-XLFHBGCDSA-N 442.126 3.614 0 1 IHAF CCN1C=C(N)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(Br)=C1 587687661 ZMPCGTVPQWGVSN-JDNHERCYSA-N 431.147 3.690 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCNCC3)nc12 653746393 GJJRVWPGMNAXLZ-UHFFFAOYSA-N 428.544 3.560 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)NCCc2c1c(C(C)C)nn2C 962921488 NWFRWBJUYKJAPK-NRFANRHFSA-N 445.361 3.740 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)[C@H](C)C4)cc3n2)cc1Cl 1857580073 XABBAMJQLIHBLR-CQSZACIVSA-N 428.920 3.729 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O 1857620470 BMUHJRCSESNQGV-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)cc1 61905528 IMFXGMSHQCAIDV-XMMPIXPASA-N 431.448 3.768 0 3 IHAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)c1 61928686 UKXAVQMJCILMON-DEOSSOPVSA-N 437.446 3.995 0 3 IHAF CC(C)S(=O)(=O)N1CCC[C@@H](c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)C1 61930666 XKLPQKYOTPJUIU-GFCCVEGCSA-N 429.901 3.637 0 3 IHAF COc1cc([C@H]2N[C@@H](C(=O)O)CS2)cc(Br)c1OCc1ccc(F)cc1 2472474 KCRARGMEDRLYKU-PBHICJAKSA-N 442.306 3.964 0 1 IHAF Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCCCC5)CC4)nnc(C)c3c2C)cc1 8594215 JNDKDDYNCMOUMF-UHFFFAOYSA-N 432.572 3.970 0 1 IHAF COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cn4ccc(C)cc4n2)CCO3)C1 12030393 FXSJEDRLEILPCC-OAQYLSRUSA-N 448.567 3.536 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC 82209609 GXHZRPONIAIBCQ-RBBKRZOGSA-N 446.588 3.800 0 1 IHAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95687612 XMDJCMUZYGSESQ-BSRJHKFKSA-N 445.604 3.641 0 1 IHAF COc1cc(C(=O)N[C@H]2CCCN(C(=O)c3ccc(C)cc3)C2)ccc1-n1cnc(C)c1 103225425 VKUYMDLEZLOORU-NRFANRHFSA-N 432.524 3.532 0 1 IHAF CC(C)(C)OC(=O)N1CCC(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1 116805615 KJWBCMSTLJLFKN-UHFFFAOYSA-N 442.545 3.812 0 1 IHAF Cc1ccc(S(=O)(=O)c2cc3cnc(Nc4ccc5cc[nH]c5c4)nc3n(C)c2=O)cc1 117727647 FYAZYJJIJMWDKA-UHFFFAOYSA-N 445.504 3.695 0 1 IHAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NCCC2CC2)n1 169705076 BAFGTAQHMVTSRT-UHFFFAOYSA-N 431.924 3.567 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn4ccsc4n3)c2)c2cncnc21 169707901 CAJNQJPKQQPNOZ-UHFFFAOYSA-N 445.508 3.529 0 1 IHAF COc1ccc(SCC(=O)NC[C@@H]2[C@H](C/C=C/CCCC(=O)O)[C@H]3CC[C@H]2O3)cc1 253852885 NQMJGHAXAWFGIU-YCCMEHIDSA-N 433.570 3.898 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(F)cc1)C2 261091670 DPMXOIFDTSTMKM-RWXGCVSSSA-N 429.273 3.884 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(Br)nc2[nH]1 586979386 BTULSYSWKVZZLH-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF O=c1cccc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)n1CCOc1ccccc1Cl 587063921 DOKBXSOXKBOFJG-UHFFFAOYSA-N 435.793 3.933 0 1 IHAF Cc1csc([C@](O)(Cc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(F)(F)F)n1 587094246 NWLWTPRCHLDLCF-LLVKDONJSA-N 431.749 3.734 0 1 IHAF O=C(NCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)c1cccc(C(F)(F)F)c1 587110923 GSCPIKFFWOYYNE-UHFFFAOYSA-N 442.401 3.571 0 1 IHAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587113562 PVYGTDKRFGSGOZ-OAQYLSRUSA-N 434.462 3.922 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(Br)nc2[nH]1 587183648 FWYUIOPTAMFPFX-SNVBAGLBSA-N 443.086 3.568 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336226 PXPIMVGSASSDMA-JTHBVZDNSA-N 444.455 3.969 0 1 IHAF COc1cccc(NC(=O)C[C@@]2(c3cccnc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587433994 YURQTWUTKXUSMI-NLFFAJNJSA-N 430.460 3.771 0 1 IHAF COc1ccccc1CNC(=O)C[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572468 PNMFGEMQNFSKFP-WIOPSUGQSA-N 433.460 3.828 0 1 IHAF C[C@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609846 WGWGBPQYYAZEPW-GHTZIAJQSA-N 445.880 3.570 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587763384 YHDQYHXKXGVJCU-YEJXKQKISA-N 431.305 3.515 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587767810 JURAXSMRLFIHAT-LAECCNGNSA-N 446.320 3.700 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587779495 STOCFGCBWKPNLX-LADRHHBVSA-N 445.288 3.926 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587799568 SIDTZQVIJYYMHQ-BLVKFPJESA-N 430.314 3.614 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)NCc2ccco2)cn1 587871738 BYVZZSKHVIRYJL-UHFFFAOYSA-N 442.472 3.544 0 1 IHAF CN(C)CCN1C[C@@H](C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 914431276 DRMVDBATNZBNEB-OAQYLSRUSA-N 439.987 3.853 0 1 IHAF COc1cc(OC)c([C@@]2(CCC(=O)O)c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963111509 OMJPLBSHEUDKBL-BXKMTCNYSA-N 429.488 3.980 0 1 IHAF Cc1ccc(Cn2nc(C)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c2Cl)cc1 963548115 FECLDGYNWUSQEE-LAUBAEHRSA-N 425.916 3.904 0 1 IHAF O=C(CCO)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)c(F)cc34)CC2)CC1 1772611789 ZCRJZGXULSARDJ-JCNLHEQBSA-N 435.515 3.733 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@@H](O)C2)cc1 1772656964 NBLQYQXPNVGMEC-NQKDMWHGSA-N 430.495 3.967 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1cccs1)C2 1857653653 BFQWVENPJUEMEX-GOSISDBHSA-N 441.505 3.844 0 1 IHAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95566988 JCHZHOQEMGUEQY-HXUWFJFHSA-N 445.493 3.799 0 3 IHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4205218 LDRUZTNCTPOYFP-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF CC[C@H](CO)Nc1nc(NCc2ccccc2)c2nc(Br)n(C(C)C)c2n1 13538271 FEMOUEQPQKONSR-CQSZACIVSA-N 433.354 3.965 0 1 IHAF Cc1cc(C)cc(NC(=O)Cc2ccc(OC3(C(=O)N[C@H](C)C(=O)O)CCCC3)cc2)c1 28218888 YUFDFDFJTUYXNJ-GOSISDBHSA-N 438.524 3.766 0 1 IHAF CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccc(F)cc1 28530642 AZIFSAXAWNUTJQ-ILWFSMKMSA-N 427.907 3.936 0 1 IHAF C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 28644557 CMIUBJTVLMVMSY-VUQBTGFCSA-N 446.628 3.688 0 1 IHAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCS(=O)(=O)O 29312999 BYSDHPVGGRGTCW-SREVYHEPSA-N 438.498 3.548 0 1 IHAF S=C(N1CCN(c2ccccc2)CC1)N1CCC(c2cccc(Br)c2)=N1 35951793 NCGLHSSBUBOQJM-UHFFFAOYSA-N 429.387 3.966 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2C)n2nccc2N1 38450300 VJWHCTILJSHJBD-XMMPIXPASA-N 431.515 3.968 0 1 IHAF COc1ccc(-c2cn(Cc3cc(OC)c(OC)c(OC)c3)nn2)cc1Br 58592751 IRSQDMSJHPFKDK-UHFFFAOYSA-N 434.290 3.790 0 1 IHAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143281 YAGPFVABTNNDCT-UHFFFAOYSA-N 428.533 3.719 0 1 IHAF C=Cc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2F)c2ncnc(N)c12 88345757 ZACIWTVKAPXUHF-UHFFFAOYSA-N 426.455 3.851 0 1 IHAF COc1ccccc1Nc1ncc(C)c(C2=CN=C(C(=O)N[C@H](CO)c3ccccc3)C2)n1 89469283 AEZURMLVVIWAGO-OAQYLSRUSA-N 443.507 3.573 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)CN1CCC[C@@H]1C2 113109761 NEZHMSMNCKKXQB-LJQANCHMSA-N 444.510 3.963 0 1 IHAF CC(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F 166380505 LJGJKSMJLUENHX-UHFFFAOYSA-N 445.455 3.587 0 1 IHAF O=C(NCCc1c[nH]c2ccccc12)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 169085066 ZJAXHCQOSLLXSB-UHFFFAOYSA-N 426.520 3.693 0 1 IHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 169368612 CITPUJYNYUEWLI-BRIJCVRQSA-N 443.712 3.984 0 1 IHAF C[C@](O)(c1ccc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)cc1)C(F)(F)F 473137668 ZFFCSBWPPVKQSW-KRWDZBQOSA-N 428.457 3.825 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cncc(Br)c2[nH]1 586954328 ZGQIDRXNSJCFIG-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF Nc1nccc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c12 587087569 DQTJCBCWHQWRKP-RXLCVDQRSA-N 445.354 3.942 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Br)c(F)c3[nH]2)cc1 587228132 GQYZXTQBHBZCHK-UHFFFAOYSA-N 435.253 3.963 0 1 IHAF COC(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c12 587241055 YCUSSXBOIDIWHU-XBCBRRGRSA-N 429.517 3.905 0 1 IHAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S(C)(=O)=O 587606322 HAONJVXVMDEAEH-REWPJTCUSA-N 440.473 3.681 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccncc3)c(=O)c3ccccc23)c(O)c1 587666097 ABGQMCOWQHPVOY-UHFFFAOYSA-N 428.492 3.893 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769248 NTHQPTIKMIFEBP-JDSLSITLSA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777214 ZQTUJJDDGKMLIC-MPBGBICISA-N 441.341 3.728 0 1 IHAF COc1cccc(OC)c1[C@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962904927 ODFDKGOCXMFLRT-MHECFPHRSA-N 445.487 3.721 0 1 IHAF C[C@H](CO)[C@@]1(C)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963010639 GNJYFVCTMIUKFE-IYSALDKVSA-N 426.900 3.817 0 1 IHAF CC[C@]1(c2c(C)nn(C)c2C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963156375 ILOWMVXJMLRWQO-AREMUKBSSA-N 448.567 3.988 0 1 IHAF CCc1ccc2c(c1)[C@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2C 963193320 JLARWIZWVVMVGY-UZLBHIALSA-N 438.833 3.740 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@H](Cn2ccc(-c3ccc(F)cn3)n2)C(C)C)c1 1772582371 GPFFQAUSOZQYDP-HSZRJFAPSA-N 447.518 3.770 0 1 IHAF COc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1 1857615075 RDRRVCQEBQNSOY-UHFFFAOYSA-N 446.912 3.970 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356718575 ZRIGWQMDPBPSHA-JRQIBMMGSA-N 448.644 3.880 0 1 IHAF CCCCCCSc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386542 UOVDOCGAJIYCQV-FZONSQQESA-N 432.586 3.556 0 3 IHAF COc1ccc(OC)c(CN2C(=O)CSC[C@@]2(C)C(=O)Nc2c(C)cccc2C)c1 199230423 OGKDHFBCFJIUKA-QHCPKHFHSA-N 428.554 3.793 0 3 IHAF COc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12 117685866 VGTZAEIJCBVBJN-UHFFFAOYSA-N 444.543 3.651 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)on1 61927704 PJCZVNMXOLFQPI-OAQYLSRUSA-N 439.537 3.662 0 3 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356774679 BTSHHJQHTVNSLW-JJFBKUNLSA-N 446.628 3.944 0 1 IHAF NCCCCNC(=O)c1cc2c([nH]c3ccc(O)cc32)c(C(=O)c2c[nH]c3ccccc23)n1 73139517 OEKNWQXJPPBNEO-UHFFFAOYSA-N 441.491 3.603 0 1 IHAF COc1ccc([C@@H]2[C@@H]([C@H](O)c3ccoc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71329422 PTUKYOYLGKSHGB-BHDDXSALSA-N 439.464 3.752 0 1 IHAF COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4cccc(F)c4)oc3C)cc2OC1=O 40918795 OMTCUYMKWWBDJU-SFHVURJKSA-N 425.412 3.661 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)cn1)C2 221060325 AORXOPBYJPVESQ-LESCRADOSA-N 428.418 3.539 0 1 IHAF COc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC 84709522 GBCSANLUWMPAKB-UHFFFAOYSA-N 446.485 3.753 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)OCCN(C)C)co2)cc1 82088034 BBMZCFMLNMXKLX-QGZVFWFLSA-N 431.533 3.524 0 1 IHAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CC(O)O)c2)cc1 96269834 ZZZFSHABFILBGC-UHFFFAOYSA-N 443.446 3.602 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]2C1)c1cccnc1 25197660 JTYGXDDMFDNPBO-XMSQKQJNSA-N 442.475 3.604 0 1 IHAF biogenic F[C@H]1CNCC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 96175046 GFKGJYLACPSTJU-HOCLYGCPSA-N 442.292 3.786 0 1 IHAF O=C(O)C1=C[C@@]2(O)CC/C=C/CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C/CCCCN4[C@@H]21)C3 238788404 QIXSZMKCZMNXDA-YRVDCBTKSA-N 426.601 3.754 0 1 IHAF CC(=O)N[C@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95864493 RPTYMIIVYLIQRM-KJWQXZETSA-N 427.516 3.627 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 618006355 RIPGXLYVQOWDBY-YWWLGCSWSA-N 444.579 3.689 0 1 IHAF CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415118 XDCNIAQVYBQFAJ-WAIKUNEKSA-N 443.569 3.662 0 1 IHAF O=C(O)c1cccc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c12 586954750 OHGMYKKITFVPNX-UHFFFAOYSA-N 435.505 3.983 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(Br)cc(C(=O)O)cc21 587458221 HZKNVFJIBSULRS-FQEVSTJZSA-N 446.253 3.618 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c12 587162338 BHIRSKWXIJEMHC-UHFFFAOYSA-N 438.484 3.872 0 1 IHAF Nc1cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2cc1N 587170692 FOVNVGSJVSJQNH-UHFFFAOYSA-N 431.880 3.988 0 1 IHAF COc1ccccc1C(=O)C[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962712898 NGLJBAYSHRMYOE-OXQOHEQNSA-N 425.378 3.940 0 1 IHAF Cc1c(O)ccc2c1[C@@H](c1c(C(F)(F)F)nn(C)c1Oc1ccccc1)N[C@H](C(=O)O)C2 963525248 LTMRPMUCYYBIOZ-KSSFIOAISA-N 447.413 3.934 0 1 IHAF C=CN1CC[C@@H]([C@@]2(c3ccc(OC)cc3)NCCc3cc4cccc(OC)c4nc32)C1=O 963064362 HIOKLVIIHOKZQD-QFQXNSOFSA-N 429.520 3.633 0 1 IHAF O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCC2)cc1 18068793 JFEKAVPMVOLVTH-UNOMPAQXSA-N 426.314 3.768 0 1 IHAF in-vivo O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707084 RQNZLUAQDYWSGX-CYBMUJFWSA-N 448.376 3.652 0 1 IHAF Cc1nc(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)co1 166848760 FHEMBROFXBLJEP-UHFFFAOYSA-N 429.480 3.855 0 1 IHAF CCOC(=O)[C@]12CC[C@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 29129034 PTECGOCJXJPCQL-HEFCMCLBSA-N 439.986 3.807 0 1 IHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O 29409458 FMZZUYRGAFKBEJ-DQEYMECFSA-N 444.531 3.584 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1c(C(=O)O)cnn1C 29461826 ZOMXJIWADDYFMS-UHFFFAOYSA-N 431.500 3.772 0 1 IHAF Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c(n1)N(c1ccc(OC(C)C)cc1C)CC2 38347189 LFNSPSSAJSBXMS-UHFFFAOYSA-N 432.528 3.895 0 1 IHAF Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 45193321 RMBQEANXKMPNGQ-UHFFFAOYSA-N 428.496 3.922 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)co1 82070666 PZMMZYZSTVWUPJ-LJQANCHMSA-N 446.551 3.549 0 1 IHAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCCC1 82082315 NPDUDSIUBGBVHU-IBGZPJMESA-N 449.020 3.820 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCc1ccccc1Br 82199166 ZNWCJRCRCIIJEC-LORLSUQVSA-N 437.378 3.818 0 1 IHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CO)c1ccccc1 144394699 GVZUBILFRGVJQD-FQEVSTJZSA-N 437.446 3.963 0 1 IHAF O=C(c1ccc(F)cc1)[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169344097 VIHWKPLDJKOFHT-UYYRHKNHSA-N 447.506 3.659 0 1 IHAF O=C(Nc1nc(CF)c(S(=O)(=O)Cc2c(F)cccc2F)s1)c1ccccn1 198918248 BDMKFPIDFLVMAZ-UHFFFAOYSA-N 427.429 3.512 0 1 IHAF O=C(NC[C@H](c1ccc(Cl)nc1)N1CCC(F)(F)CC1)[C@H]1CCOc2ncsc21 223964651 JKSHNIZGCVXPFN-UONOGXRCSA-N 442.919 3.646 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](Cc3ccccc3C1)[C@H]2NS(=O)(=O)c1ccc(Cl)s1 253689895 PTECGOCJXJPCQL-QMIHWGKISA-N 439.986 3.807 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257374922 AEDBOXCTQDATMF-VJFSNJSBSA-N 446.628 3.944 0 1 IHAF endogenous,in-man Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4c5ccccc5OC(C)(C)[C@H]4O)ncc23)ccn1 261074968 ASZHNYYYLDIBQE-VXKWHMMOSA-N 444.495 3.723 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC[C@H]4C)ncc3Cl)C2)cc1 261176684 VAPVPKNKBXHROH-GQIGUUNPSA-N 443.979 3.974 0 1 IHAF O=C(O)c1cc(Br)cc2nc(CSc3nc(-c4cccnc4)no3)[nH]c12 586966724 KCKZQPFAWMGOCH-UHFFFAOYSA-N 432.259 3.761 0 1 IHAF COc1cc(/C=C\c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)ccc1Br 586977399 NBZHLGIUEZMGJB-NTMALXAHSA-N 436.331 3.755 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1 586989171 ADOVDSZEWVFADJ-AZOIQLNYSA-N 428.488 3.723 0 1 IHAF CCOC(=O)C(C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)OCC 587348196 MWXFUJRLCNPEIT-GBXCKJPGSA-N 444.455 3.781 0 1 IHAF COC(=O)[C@H](C)[C@@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417790 MCSFELSEALULRF-KAJFERSBSA-N 431.282 3.910 0 1 IHAF C[C@@]1(CCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580670 CUEOPCAEWDKSTJ-CPJSRVTESA-N 429.428 3.799 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)nc1OC 587771484 SWABPCGLPMONCD-GIGQVBGESA-N 425.298 3.807 0 1 IHAF COc1ccc2c([C@]3(C(O)O)N[C@H](C)Cc4cc(Br)c(F)cc43)cccc2c1 587804835 CBQRMXOCYVVWFS-IPQOISQHSA-N 446.316 3.839 0 1 IHAF O=C(NCc1ccc(F)cc1)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772602597 NZLHSIVNUTVRRM-UHFFFAOYSA-N 446.438 3.666 0 1 IHAF Nc1ncc(C2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772653614 GTHSDEJDSVLKMH-HSZRJFAPSA-N 435.499 3.827 0 1 IHAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)OC[C@H]23)cc(O)c1OC 2356483059 WMWXZVURSFZDTD-PBFVBANWSA-N 432.469 3.510 0 1 IHAF CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(F)cc3)C2)cc1 9392122 AVNCKBXNAQVSCG-LJQANCHMSA-N 427.457 3.782 0 3 IHAF CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2ccccc2)[C@H]1CCCO 13118557 PIUWDTZDUICJMW-MPCDZSKCSA-N 435.524 3.628 0 3 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@]12C 15936657 ICGVJRLCACXWST-YCMMZOLNSA-N 440.883 3.810 0 3 IHAF O=P(O)(O)[C@H](NC(c1ccccc1)c1ccccc1)c1cccc2nc(O)c(O)nc12 13440513 JWROJMWCABTNDS-QFIPXVFZSA-N 437.392 3.597 0 1 IHAF COc1cc(-n2cc(C(=O)C(=O)Nc3ccncc3)c3ccccc32)cc(OC)c1OC 45339928 OIIKLCGSZPDHJR-UHFFFAOYSA-N 431.448 3.873 0 1 IHAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@H]1CCCN1C 82082754 LJGSBVHLAUTJHV-IFMALSPDSA-N 435.524 3.887 0 1 IHAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144068 LNBUGUUREDYVKT-UHFFFAOYSA-N 442.560 3.888 0 1 IHAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccccc3)c(=O)n21 82211541 PROLCRBBJVBDRX-AWEZNQCLSA-N 446.429 3.556 0 1 IHAF COCON1C(=O)/C(=C/c2ccc(F)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O 84706753 OGLOABZYYFINDF-ODLJZMMESA-N 426.488 3.988 0 1 IHAF Fc1ccc(N2CC(Oc3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)C2)cc1F 103302960 FFDOLPKXJUAFAH-UHFFFAOYSA-N 445.376 3.939 0 1 IHAF Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc12 169341701 BMGTYALTBIRRBF-HNNXBMFYSA-N 428.558 3.909 0 1 IHAF O=C(NC1[C@@H]2CNC[C@H]12)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710664 MSHYDRNEKHAANT-FYWCMSFXSA-N 433.533 3.949 0 1 IHAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F 224836539 VZRZEMNWFKWASD-NSHDSACASA-N 440.422 3.761 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(Br)c(F)c3[nH]2)cc1 586927882 YTSNKKXSXJLNBO-UHFFFAOYSA-N 425.279 3.684 0 1 IHAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cs1 587019596 QMWLUMGWTSPADR-UHFFFAOYSA-N 429.483 3.501 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1 587164916 FGCGROBPSXLKNW-UHFFFAOYSA-N 427.505 3.692 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O[C@H](C)C(=O)O 587590741 AKPNHFREMLVRRY-GQIHDASDSA-N 436.416 3.956 0 1 IHAF CN(C)C(=O)c1ccc(N(Cc2ccccn2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653775804 XALPFBPNGJRRPA-UHFFFAOYSA-N 425.872 3.695 0 1 IHAF CC(=O)c1ccc2c(c1)[C@](C)(C[C@@H]1CCCCN1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628973 QUSJCHVCESDYSU-WXVUKLJWSA-N 430.545 3.883 0 1 IHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(Cl)cc2F)C1 1772582739 FFESRVCXYOPBQI-LBPRGKRZSA-N 447.898 3.500 0 1 IHAF COC(=O)CCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857552695 JCVNWGLHYMBPJU-UHFFFAOYSA-N 425.437 3.818 0 1 IHAF O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCOCC5)nccc34)ccc2N1 1857555433 YEBXPAZJAWFYJQ-UHFFFAOYSA-N 429.455 3.534 0 1 IHAF N[C@@H]1C[C@H]1c1ccc(NC(=O)CCCCCNC(=O)c2ccc(O)c3ncccc23)cc1 1857566445 VOPRZOAUHMPYOS-LEWJYISDSA-N 432.524 3.684 0 1 IHAF CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(CC)c1=O 1857759619 XTGPWIKSXCBUGC-UHFFFAOYSA-N 435.524 3.533 0 1 IHAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2[C@@H]1C 2356314203 RICZWJRTJRILCB-HVRRQGQWSA-N 447.595 3.589 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[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 2356454140 AGBXWSGAAUEMJF-XZWPZEMFSA-N 432.601 3.910 0 1 IHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(/C=C/c3ccccc3)=NO2)cc1 12355218 UBGBOXHNDPJBAS-KCQSEKJDSA-N 447.516 3.798 0 1 IHAF CN[C@H](CC(C)C)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 13312240 KZJXTFYSFSJGRN-MRXNPFEDSA-N 445.199 3.986 0 1 IHAF biogenic CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccncc3)c(F)c2)C(=O)O1 13648786 UKFWLERNCNEYNL-PDEJURLFSA-N 434.265 3.575 0 1 IHAF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)C[C@H]3COc4ccccc4O3)[C@H](O)C[C@H]2C1 26146713 WLDPJEVWPSJSAO-RUEWELHLSA-N 428.525 3.722 0 1 IHAF CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1 45167694 IOLKCWGTXQIVSV-UFGBVDADSA-N 446.592 3.764 0 1 IHAF CS(=O)(=O)c1cccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)cnc3s2)c1 68247394 QWSACUPFDITMLU-UHFFFAOYSA-N 439.444 3.524 0 1 IHAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82127069 KQCQGAVLNHWFHJ-MRXNPFEDSA-N 449.555 3.564 0 1 IHAF O=C(NCc1ccc(F)cc1F)c1c(NC2CCCCCC2)c2cccnc2n(O)c1=O 169352006 YBNUHQGDORYJDB-UHFFFAOYSA-N 442.466 3.977 0 1 IHAF N[C@H]1C[C@@H](F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706490 FVRMTRYCXIUJEB-NEPJUHHUSA-N 433.459 3.611 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257449788 IWRHKMTUIIDCDO-NTMTWQOLSA-N 448.644 3.880 0 1 IHAF COc1ccccc1[C@@H]1[C@H]2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1 299866825 PMHCILARXUGZFZ-XUZZJYLKSA-N 433.533 3.871 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@@H]2CCCC[C@@H]21 586959428 KNXSZQUNQZYETR-UBHSHLNASA-N 447.611 3.625 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cc(Br)ncc2[nH]1)c1ccc(Br)cc1 586984220 CXQLSCDMCOMLPU-LBPRGKRZSA-N 438.123 3.903 0 1 IHAF COC(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1OC 587018512 FOSJIOFYBZICDP-UHFFFAOYSA-N 437.477 3.844 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)OCC 587473908 AESQBFRMUKTKAX-DNQXCXABSA-N 447.528 3.869 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cn1cncn1)c1ccc(F)cc1F 587569137 PDMWBYGVLSAQHS-NFBKMPQASA-N 435.386 3.819 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)nc1OC 587764613 AJHISTQPDGYVDZ-APBUJDDRSA-N 425.298 3.807 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(c3cccc(F)c31)c1c(ccc(OC)c1OC)C[C@H](C)N2C 962641540 STUXNMASHKLZEY-BSEYFRJRSA-N 426.488 3.771 0 1 IHAF CN(C)c1nc(=NCc2cccc(F)c2)nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]1 1857654919 XHBGTJWUKWYERE-UHFFFAOYSA-N 429.324 3.599 0 1 IHAF COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OC)cc1 2356649488 NOSZCJQZUYDKAW-VWLOTQADSA-N 438.476 3.890 0 1 IHAF C[C@H](O)C[C@@H]1C[C@H](O)CCCCCCCCCCCC[C@@H](O)C[C@@H](O)C=CC(=O)O1 2356814601 CJPMQHIEMPGDOF-BVAFDOMYSA-N 428.610 3.783 0 1 IHAF COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(O)nc2cc1OC 8671119 UIMZEWMXCNBIQN-FQEVSTJZSA-N 440.548 3.520 0 3 IHAF COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)c(OC)c1 13594245 ZFZWTCOXZVMVOQ-UHFFFAOYSA-N 445.523 3.933 0 3 IHAF C[C@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCCCC1)S2 3006203 AKURGGGGTNIEOA-MFEFFIJZSA-N 430.618 3.536 0 1 IHAF CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@H]2CCCCN2C(=O)C1=O 6591157 VUCSBBBCFXBFFY-LJQANCHMSA-N 437.577 3.964 0 1 IHAF COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13450559 DFJKLTLXNZYVRM-IRLDBZIGSA-N 430.932 3.515 0 1 IHAF CC(=O)Nc1ccc(OC[C@@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 26288869 MHHCJOYFYLUHFU-XXBNENTESA-N 441.572 3.870 0 1 IHAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCc4c([nH]c5ccccc45)C3)CN(C)[C@@H]1C2 28950423 IJWFRTSKNOENFW-MPCDZSKCSA-N 429.564 3.797 0 1 IHAF CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1 34984142 CVDJZICOCOGFGC-UHFFFAOYSA-N 434.584 3.896 0 1 IHAF Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3F)nc12 63298609 FXGYCYAFWHJUAS-UHFFFAOYSA-N 438.438 3.963 0 1 IHAF CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1 71317488 RVCFUPFVNDAYNL-UHFFFAOYSA-N 439.522 3.821 0 1 IHAF Cc1cc(C)nc(O[C@@H](C(=O)O)C(COC(=O)N(C)C)(c2ccccc2)c2ccccc2)n1 72170667 PCIQPAJVIYZMIJ-NRFANRHFSA-N 449.507 3.610 0 1 IHAF C[C@](O)(CO)c1ccc(C(=O)Nc2cc3c(cn2)c(Br)cn3C2CC2)cc1 72316114 AGPTUNRVLHLJTR-FQEVSTJZSA-N 430.302 3.586 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199181 ODTXUVSIEODHAI-CRAIPNDOSA-N 440.968 3.673 0 1 IHAF CCOc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](Cc2ccccc2)N3)cc1 82205246 MFJCFENGDRFCHW-FQEVSTJZSA-N 434.540 3.639 0 1 IHAF Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O 95558484 AIFFYVVEYRZFLH-UHFFFAOYSA-N 427.382 3.724 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95894077 UCWPNXWHLCWKEL-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF C[C@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)[C@]1(O)c1ccc(F)cc1 101338014 MCQOPISOSREHDL-GIEZCARCSA-N 446.513 3.751 0 1 IHAF O=C(O)C[C@H](NC(=O)c1cc(O)n(-c2ccccc2F)n1)c1ccccc1C(F)(F)F 101564319 DZDQQWWPSMQDNC-AWEZNQCLSA-N 437.349 3.682 0 1 IHAF Cc1ccccc1[C@@H]1CC(=O)N(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 101647126 GPWBBTISZUBWAP-NRFANRHFSA-N 445.485 3.679 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@H](N)CC2 143001378 SNGRJBVCJVBQSD-RBBKRZOGSA-N 437.005 3.648 0 1 IHAF Cc1cc(-c2cnn(CCCc3nn[nH]n3)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144939293 LASGABFFNCGIDD-NRFANRHFSA-N 440.429 3.783 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1[S@](C)(=N)=O 169694346 GJVPWZGJUOVEBA-FAXRNKGOSA-N 428.356 3.508 0 1 IHAF COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC1CC1 253639518 ZGFXSRVXZARDSQ-XMTFNYHQSA-N 425.310 3.811 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257421664 FYRLHXNMINIDCB-PMJDPLLOSA-N 448.644 3.735 0 1 IHAF endogenous,in-man O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 586947037 RIXMXKVPHLAVEC-CYBMUJFWSA-N 426.325 3.994 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)O2 587387201 OBGRXBBLUUMDJG-HXUWFJFHSA-N 439.512 3.538 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cccc(I)c21 587471060 YJFZYNIUOXEILN-IBGZPJMESA-N 449.244 3.762 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)OCC)CC2=O 587477324 QJRPCQVIHFRLCT-XDHUDOTRSA-N 447.528 3.869 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585361 CQCDRXGZEOCPLM-DVECYGJZSA-N 430.416 3.530 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN(c2ncccn2)C1 587863731 SBPQMFIESWFREO-AWEZNQCLSA-N 431.418 3.924 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 587869836 OYKAOPDTZNFKNP-OAHLLOKOSA-N 444.413 3.974 0 1 IHAF COc1ccc(-c2cc(C(=O)N[C@@H](CN3CCOCC3)c3ccccc3)co2)cc1OC 621431166 WEZZMQLBXRSWCZ-NRFANRHFSA-N 436.508 3.767 0 1 IHAF O=c1nc(O)c(Br)c(COCc2ccccc2)n1COCc1ccccc1 653842861 PWQYXFJKYHVUGL-UHFFFAOYSA-N 431.286 3.603 0 1 IHAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 2356315615 DDTICKDNZRCSTR-BHDDXSALSA-N 435.572 3.505 0 1 IHAF CC=C(C)C(=O)O[C@H]1C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]2[C@@](O)(C(C)C)C[C@@H](O)[C@@]12C 2356577325 AINRTNFDFBTYDD-TVKFVVNRSA-N 434.573 3.867 0 1 IHAF COc1cc([C@@H](O)[C@@H](CO)Oc2c(OC)cc(-c3ccccc3)cc2OC)ccc1O 2356866753 WHCVAWWOUGIJPS-DHIUTWEWSA-N 426.465 3.558 0 1 IHAF COc1cc(OC)nc(Nc2nc([C@@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1 61928941 SFWPPJHSKOOHCP-LBPRGKRZSA-N 425.436 3.955 0 3 IHAF COC(=O)c1cc2c(c3c4ccccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(C)C2 199732535 NQKRRZYDXXKCOH-UHFFFAOYSA-N 448.500 3.712 0 3 IHAF CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2090427 ZSPNWGCIXHPEGD-GCJKJVERSA-N 449.507 3.882 0 1 IHAF biogenic Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2Cl)[nH]n1 2908745 OPVSOBNJPPDEPL-UHFFFAOYSA-N 445.957 3.922 0 1 IHAF CC(=O)O[C@@H]1CCN(C(=O)c2ccccc2)C[C@@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 5848384 ROTFTJCCHAVTKC-JTHBVZDNSA-N 448.519 3.852 0 1 IHAF O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1 13529196 KNWQIFLHCZAXAN-HSZRJFAPSA-N 431.532 3.641 0 1 IHAF COc1ccc2cc3[n+](cc2c1OCCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2 40424834 UUWMOHVVUKZBMG-UHFFFAOYSA-N 442.515 3.844 0 1 IHAF O=C(CCN1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12 49087492 QEZVUWPDYKSHCV-UHFFFAOYSA-N 427.508 3.525 0 1 IHAF in-vivo C[n+]1ccc(Nc2ccc(Cc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 55775648 WZCLZBWPOAREMB-UHFFFAOYSA-O 428.556 3.790 0 1 IHAF C[C@@H]1NC(c2c[nH]c(=O)c(C(F)(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 71294801 WBCSBZFAIDSZQU-YBTHPKLGSA-N 434.368 3.749 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179512 IDQUHDQOEFQMQB-UHFFFAOYSA-N 449.486 3.720 0 1 IHAF Cc1ccccc1-n1c(Cn2nc(CF)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345815 FLBJHSOKPQRIRG-UHFFFAOYSA-N 428.471 3.847 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF 100091991 HXWLAJVUJSVENX-HFIFKADTSA-N 427.291 3.760 0 1 IHAF in-man COCCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257200 ADLIDRPYORWYJH-JCYYIGJDSA-N 444.575 3.765 0 1 IHAF N[C@](CO)(CCc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)COP(=O)(O)O 103301457 JHTPQCOTXGYJJB-QHCPKHFHSA-N 443.436 3.878 0 1 IHAF CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(NC(=O)NCP(=O)(O)O)cc2)C1 167419410 HOUHDYXFASSFMI-HNNXBMFYSA-N 444.255 3.827 0 1 IHAF COc1cc(C(=O)N[C@@H]2CCN3CCc4c([nH]c5ccccc45)[C@@H]3C2)cc(OC)c1OC 169321591 MPTJCNQPLSDMSR-UZLBHIALSA-N 435.524 3.685 0 1 IHAF COC1CCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1 169709916 QUMPQLBZPQCBFQ-FDDCHVKYSA-N 438.572 3.552 0 1 IHAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1 169722979 RZYLJOHAJJPDHK-CGTJXYLNSA-N 444.326 3.983 0 1 IHAF C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nn2ccnc12 208236751 BKMXVVIHRZYVSO-INIZCTEOSA-N 429.484 3.660 0 1 IHAF C/C=C/C=C/C=C\[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 299815609 PQNNIEWMPIULRS-SKFBJZAOSA-N 428.462 3.684 0 1 IHAF COc1cc2c3c(c1)O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)[C@@H](C2)C3=O 587430219 SMAORCGCPPJZPC-NRJQMVOHSA-N 431.529 3.769 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](C)NC(=O)CCC(=O)O)CC2=O 587471931 XIXMZOGPMKENGB-MYYSRTQBSA-N 425.481 3.575 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587704662 JGWZZIGHEWZCKO-XXFAHNHDSA-N 434.231 3.887 0 1 IHAF COc1cc(C[C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cc(OC)c1O 962674189 VUDLEUUABWBSOI-RPBOFIJWSA-N 436.508 3.514 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]12N[C@H](CC)Cc1c2[nH]c2ccccc12 962954023 XBLFJSUZLDVWAS-JJHGTGHCSA-N 431.536 3.509 0 1 IHAF Cc1sc2nc3c(C(=O)N4CCN(c5ccc(F)cc5)CC4)cccn3c(=O)c2c1C 2461837 BLRWIKRXRXOLPZ-UHFFFAOYSA-N 436.512 3.628 0 1 IHAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC(C)(C)O2 5070688 DSRZHKFTQRWTGV-VGSWGCGISA-N 427.564 3.940 0 1 IHAF COc1ccc(CN2C(=O)c3ccccc3N(Cc3ccc(OC)cc3)S2(=O)=O)cc1 26945963 KRFHZRFHRLTENZ-UHFFFAOYSA-N 438.505 3.611 0 1 IHAF CCNC[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 32016805 DGBVNFMNBNAVDR-CYBMUJFWSA-N 445.441 3.542 0 1 IHAF Cc1nc(N2CCC(N)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 35801013 SMFQUUUKVWCGTO-UHFFFAOYSA-N 425.920 3.537 0 1 IHAF CCOc1cc2ncc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1N1CCN(C)CC1 40919186 WIBPDVDQLLFWJP-UHFFFAOYSA-N 441.482 3.506 0 1 IHAF NC(=O)c1cccc(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)c1 40934328 HAWPYACQXPSAMO-UHFFFAOYSA-N 428.471 3.937 0 1 IHAF Cn1ccnc1C(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72103513 YCZPMEOOTYJXFA-HXUWFJFHSA-N 443.473 3.818 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccco1 82142477 YIGRKWLMUQXRNS-OALUTQOASA-N 444.576 3.734 0 1 IHAF Cc1cc(F)ccc1-n1cccc(C(=O)Nc2ccc(Oc3cc(N)ncn3)c(F)c2)c1=O 103241284 ZINOCYHGMWEDSL-UHFFFAOYSA-N 449.417 3.841 0 1 IHAF COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)Oc1ccccc1)CC2 113846774 KIAPEBGFUHDXCH-UHFFFAOYSA-N 440.887 3.774 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@H]3C[C@@H]4CC[C@@H]3C4)c2cn1 117684685 BURBSRHEPGFKHA-LZJOCLMNSA-N 440.555 3.889 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN[C@@H](C(=O)O)CO4)no2)cc1Cl 139604092 KPBGVOOPVZPWDM-MRXNPFEDSA-N 429.860 3.779 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2ccc3ccccc3n2)C1 146325614 VCYRJXZNOOUBSE-HXUWFJFHSA-N 435.434 3.744 0 1 IHAF CC(C)Cc1cc(CNC(=O)C2[C@H]3CN(C(=O)c4ccccc4)C[C@H]23)nn1-c1ccccc1 220259628 AJDSKTXYDMITDW-ZEQRLZLVSA-N 442.563 3.705 0 1 IHAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C=C\c1ccccc1 238783707 GACOFEKSDCOVMV-AUCNHOJYSA-N 442.552 3.765 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)c(F)c(F)c2[nH]1 586946640 SKJMEWQGUDAEAS-LLVKDONJSA-N 441.887 3.927 0 1 IHAF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(I)cnc2[nH]1 587112889 IAQXHGMPRLLGQH-NSHDSACASA-N 432.187 3.824 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)OC)CC2=O 587475520 MTAUQCWDNGKEOY-RPWUZVMVSA-N 447.528 3.869 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nnc(N)s2)(C2CC2)N1 587854661 RUCRLXYQYRDKMS-BCTVWOGZSA-N 429.384 3.954 0 1 IHAF NS(=O)(=O)c1ccc(-c2nn3cc(-c4cccc(Br)c4)nc3s2)cc1 1772586779 CMBCEUZWYBBPAF-UHFFFAOYSA-N 435.328 3.535 0 1 IHAF CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]2C=C[C@@H](O)[C@]21C 2356414946 WDMZYMXHTUAMGR-CYUUSCMTSA-N 446.584 3.846 0 1 IHAF COc1ccc([C@@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@@H]2COC(C)=O)cc1O 2356578108 FWNLFZFNVPGCRC-PEBXRYMYSA-N 438.432 3.953 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356624491 XQKLJTSTLMVZHF-VXUOGJGISA-N 445.512 3.797 0 1 IHAF CCCOc1ccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 1824915 FOYAHXGYQANDEU-YADHBBJMSA-N 432.476 3.924 0 1 IHAF CCN(CC)CCCN1CC(=O)N2[C@@H](c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2105315 ZCMGVGMZTFOTAP-BVAGGSTKSA-N 444.579 3.585 0 1 IHAF biogenic COc1ccc(Cc2cc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1 40848371 MQXZMCFKDGKCJL-UHFFFAOYSA-N 432.524 3.767 0 1 IHAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1 40935795 BBUGAAUSTUTTDJ-UHFFFAOYSA-N 437.519 3.675 0 1 IHAF CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 43154265 KNVKYXNNHYGDEI-MEVLLIQASA-N 426.557 3.959 0 1 IHAF CCCc1ccc(C(=O)N2[C@H](c3nccs3)[C@H](C(N)=O)C[C@@]2(CC(C)C)C(=O)O)cc1 45168119 JBAWXMHSBSNDCS-STSQHVNTSA-N 443.569 3.654 0 1 IHAF CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2 64539968 CKDYACSCRUTGHR-UHFFFAOYSA-N 426.590 3.540 0 1 IHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(Br)s3)CC2)nc1 64548972 FHXJZPJRURPPCR-UHFFFAOYSA-N 426.355 3.948 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 82081535 LQKCWXJWQOQEPD-AEFFLSMTSA-N 447.988 3.953 0 1 IHAF Cc1c(Cc2ncccc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O 96173329 UGRIROPFMGFXMB-UHFFFAOYSA-N 438.480 3.992 0 1 IHAF CC(=O)NC1C[C@@H]2CC[C@@H](C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1 101597723 XBQCNPXYQLNNGX-ROUUACIJSA-N 438.553 3.994 0 1 IHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2)c1C 102731027 QWXXBJWMFZLVRO-DHIUTWEWSA-N 443.547 3.721 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H](N)CC2 143002008 SNGRJBVCJVBQSD-IRLDBZIGSA-N 437.005 3.648 0 1 IHAF COc1cc(F)c2c(c1)[C@@]1(N=C(N)n3ccnc31)c1cc(-c3cccnc3F)ccc1O2 147761500 VNEGKSKZUFSXDG-QHCPKHFHSA-N 431.402 3.806 0 1 IHAF CS(=O)(=O)c1ccc(-c2ccc(CNS(=O)(=O)c3cc4ccccc4[nH]3)cc2)cc1 203659243 FYXKMGKZCSZGMU-UHFFFAOYSA-N 440.546 3.717 0 1 IHAF CCN(C(=O)c1cc(C)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1 210448746 LPFZYIGBGPEIEZ-KRWDZBQOSA-N 445.502 3.795 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1C[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 255193236 AGBXWSGAAUEMJF-ZPDHEEMDSA-N 432.601 3.910 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299882748 QGHYQVHIJCBIFB-FDFHNCONSA-N 429.561 3.884 0 1 IHAF O=C(O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586957508 CFDJTYXPLUHMGQ-GKCIPKSASA-N 425.510 3.956 0 1 IHAF O=CNc1ccccc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575824 DOJDNZZTYBHSNN-QPPBQGQZSA-N 433.416 3.682 0 1 IHAF COC(=O)c1cc(C=O)n2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cccc12 587588810 SJYVURUKHNNBAW-ZJSXRUAMSA-N 443.411 3.947 0 1 IHAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)NCc1ccc2c(c1)OCO2 587662373 ZBIBJDWLEJRRGZ-UHFFFAOYSA-N 433.464 3.854 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587771053 UZYWGNXVZNSSBQ-XMHCIUCPSA-N 448.380 3.929 0 1 IHAF O=C1N[C@H](n2nc(C3CC3)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N[C@H]2CCCC[C@@H]12 618016493 YOGJYITYZKNNSF-CYZDAGJBSA-N 437.588 3.650 0 1 IHAF Cn1cccc1CN1CCc2sccc2[C@]12c1ccccc1-c1nc3nonc3nc12 962400330 ULPJBYYHTKYDGA-QHCPKHFHSA-N 426.505 3.743 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962705176 JNUNHYFORSQRRB-YWZLYKJASA-N 443.393 3.733 0 1 IHAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962729872 KIPFBUOGVGRICQ-RHSMWYFYSA-N 433.352 3.579 0 1 IHAF CCOC(=O)CC[C@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963603301 CGRLHZWOGIWBAW-PUAOIOHZSA-N 443.540 3.842 0 1 IHAF COc1ccc2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)c(=O)oc2c1 1772606855 VYGYRZGDUGTQCN-UHFFFAOYSA-N 443.459 3.566 0 1 IHAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3cccc(Cl)c3)nn2)C1 1857637841 XFYDZOOJDFKKJQ-UHFFFAOYSA-N 433.903 3.756 0 1 IHAF Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2cccs2)c1 13150907 IZCZMVHXDLCGAA-UHFFFAOYSA-N 442.585 3.648 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1c(F)cccc1Cl 4296300 VPBNZFDKJVNLQJ-UNMCSNQZSA-N 443.906 3.700 0 1 IHAF CCOc1ccc(C[S@](=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1 13605337 LCDCDWRGZJZPGF-SSEXGKCCSA-N 425.510 3.834 0 1 IHAF CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429850 HJLIGPNVICWMIN-HIFRSBDPSA-N 438.471 3.723 0 1 IHAF biogenic CCCN(CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc3c(c2C1)CC(=O)N3 28964237 PJWMINWCBXFJAI-HSZRJFAPSA-N 432.612 3.573 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c(F)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 29409287 GKAYFPSXBGBKFN-UAZYKBCHSA-N 432.495 3.712 0 1 IHAF Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2SCc1ccccc1 34264943 XCHZDDFXJYXEFZ-YPAWHYETSA-N 428.462 3.684 0 1 IHAF biogenic CC(C)=CC(=O)O[C@@H]1[C@H]2C(=O)c3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@@H](C)C[C@H]1O 36374971 UZBIFMGSFADDBQ-OWFSXVMESA-N 432.513 3.926 0 1 IHAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC[C@H](CO)C2)nc2ccc(OC)cc12 45325150 CPVSNOJFQPJTPG-ABPBBKRCSA-N 439.600 3.606 0 1 IHAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1coc2c(ccc3occc32)c1=O 71341792 NJYNVLKKTOBTGF-FQEVSTJZSA-N 430.416 3.868 0 1 IHAF CN(CC(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1coc(-c2cccs2)n1 82085661 VEGLEACVBOIVMC-UHFFFAOYSA-N 439.415 3.690 0 1 IHAF CCc1cc(Nc2nc(NCc3cc(-c4ccccn4)no3)ncc2Br)n[nH]1 84730687 OCTJJTONFVZCDV-UHFFFAOYSA-N 441.293 3.930 0 1 IHAF COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1 103291426 FARUJXRRLJYHNN-KRWDZBQOSA-N 440.477 3.939 0 1 IHAF COC(=O)c1c(C)c(Cl)c(OC(=O)c2c(C)c(Cl)c(O)c(C=O)c2O)c(C)c1O 238743204 VVOZWUZHZXIBKA-UHFFFAOYSA-N 443.235 3.854 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccccc4F)ncc23)ccn1 261078677 BINPOMFRZUWTSI-NQIIRXRSSA-N 445.502 3.687 0 1 IHAF C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CC[C@H](O)C(C)(C)O 473128599 CNRLXVAPOXIIJK-VGYWMPQZSA-N 442.508 3.911 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3[C@H](O)[C@@]21C 504747631 HXHILYRRLVJUGI-WIJXCSNCSA-N 445.003 3.747 0 1 IHAF biogenic CN1CCN(c2ccc3nc(C[C@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)CC1 587043179 QCEAOJSJVBBAPA-LJQANCHMSA-N 427.961 3.624 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(-c4ccc5c(c4)OCCO5)nc4ncccn14)[C@@H](C2)C3=O 587436319 NVBWZPGJJKNXHI-FYSMJZIKSA-N 441.443 3.665 0 1 IHAF Cc1c(-c2ccnc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)n2)cnn1C 587657288 TZYZCKDLZHHDFU-UHFFFAOYSA-N 430.418 3.830 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744531 BQRJAQLMMPDBMJ-NVYNZSAASA-N 427.358 3.982 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]([C@@H]2CCCCC2=O)(C(F)(F)F)N1 962627136 FEUNACZNXWGRQP-OHUAYANFSA-N 425.325 3.701 0 1 IHAF C[C@@]1(c2cc(F)nc(N3CCCC3)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700145 FUVUZIMWJOOQJC-JXFKEZNVSA-N 441.400 3.841 0 1 IHAF COc1cc(OC)cc([C@@]2(c3ccc(C)nc3)NC[C@H]3CC(=O)N(C)c4cccc2c43)c1 963017632 BZWNWXQMYFBWGJ-WGDIFIGCSA-N 429.520 3.752 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@@H](C(=O)O)N1CCCC1)c1ccc(C)cc1 963603238 BRANHYGOXOZQED-RKVCDUFXSA-N 438.568 3.729 0 1 IHAF CN(CC(=O)NC1CC1)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772631056 IHDMGIOAJLJCDW-UHFFFAOYSA-N 444.413 3.792 0 1 IHAF CCCc1ccc(OCC(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)C(C)C)cc1 1857579578 RABKQZHGNDHBQH-UHFFFAOYSA-N 428.529 3.911 0 1 IHAF CC1(C)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1 1857754106 RITSURJEXSJPBW-UHFFFAOYSA-N 438.547 3.695 0 1 IHAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(CC(=O)O)c3)c(F)c2)ccn1 1857760388 XTBKZPOGWWFRFP-UHFFFAOYSA-N 438.415 3.644 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4)cc2Cl)CC1 1911584902 UCCLBRNAFHYRGL-UHFFFAOYSA-N 449.946 3.959 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NC2CCCCC2)C[C@H]1O 2356289805 ZUIWNJNBMHEDBR-MYGLTJDJSA-N 449.517 3.985 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356425056 DMKUFWSRDJKBMB-ZSEWFKBSSA-N 446.628 3.945 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[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 2356454138 AGBXWSGAAUEMJF-DZFCDIMVSA-N 432.601 3.910 0 1 IHAF COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@@H]3Cc1ccc(O)cc1 61931315 UGZGKJWKLKJHRX-HXUWFJFHSA-N 447.878 3.781 0 3 IHAF COc1ccc(CCNC[C@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc1OC 27885552 SSBIPMPHVUHNNM-UTAZYMRLSA-N 441.568 3.525 0 1 IHAF O[C@H](COc1ccccc1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 29566584 KEIMGTXXADBIOY-DEOSSOPVSA-N 428.576 3.932 0 1 IHAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1 49066701 OAFWFJPMALLJIG-VWLOTQADSA-N 430.552 3.800 0 1 IHAF COCCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccc(F)cc2)n1 82216412 XMXQFYNDHUGWCG-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCN1C(=O)CN 84690502 ROGAYXJGTZEBOA-UHFFFAOYSA-N 429.446 3.747 0 1 IHAF COc1ccc(-n2ncc3c2C(C)(C)CCN(C2[C@H]4CC5C[C@@H]2CC(O)(C5)C4)C3=O)cc1 95586876 XIBIIXAMIWORAE-NXEDIBJZSA-N 435.568 3.944 0 1 IHAF COc1ccccc1C(=O)c1cnc(N[C@H]2CC[C@H](C(=O)Nc3ccccc3)CC2)nc1N 101720960 GIEFWRYEYWDRTK-MAEOIBBWSA-N 445.523 3.908 0 1 IHAF CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(CC)CC5)cc(C)c4n3)cc12 148177463 YNDIHPCBAODJOO-UHFFFAOYSA-N 430.556 3.783 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@@H]2CCCC[C@H]21 587027566 RZAUUHNPOINWPV-KYNGSXCRSA-N 445.566 3.946 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CO)(c1ccc(I)cc1)CC2=O 587473111 XFVPTLPQEYIJIH-IBGZPJMESA-N 438.261 3.802 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1csc(N2CCOCC2)n1 587864666 RRAFYOMHMTZAAF-UHFFFAOYSA-N 438.431 3.559 0 1 IHAF COc1cc2c(cc1OC)[C@](CC(C)=O)(c1ccco1)N(C(=O)c1ccccc1N)CC2 963159707 RFICNYCGAODKOC-RUZDIDTESA-N 434.492 3.800 0 1 IHAF CC(C)C(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 1474835037 DMCZKJKIMHRARI-UHFFFAOYSA-N 445.278 3.653 0 1 IHAF CC(=O)NCCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772570189 ZTQBKUIOZUTSMX-ZRDIBKRKSA-N 440.507 3.738 0 1 IHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(C(N)=O)cc3OC(C)C)c12 1772604611 LHDJKTSNWYIWAU-UHFFFAOYSA-N 427.530 3.927 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCOCC2)cc1OC 1772617135 XGVUEFDJSBAZDL-UHFFFAOYSA-N 448.928 3.575 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@@H](CNC(=O)Nc4ccccc4)O3)no2)cc1 2356494546 HGSVDJKWRFIRIK-QZNHQXDQSA-N 437.496 3.623 0 1 IHAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356629002 OFTLXVIEADPQSP-ZRCJVEKASA-N 444.612 3.898 0 1 IHAF O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)NCc1ccccc1 977056 JRJNCSVRPVTGQH-UHFFFAOYSA-N 429.549 3.991 0 3 IHAF O=C(NCc1ccc(F)c(F)c1)c1cnc(N2CCN(Cc3ccccc3)C2=O)s1 206023099 ODPYCBLDJLUBNA-UHFFFAOYSA-N 428.464 3.794 0 3 IHAF COc1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1 3815849 KFNZTJQJAFKCIV-UHFFFAOYSA-N 428.492 3.618 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040658 RGRNYZGLBPMQFL-OPHFCASCSA-N 431.536 3.885 0 1 IHAF c1ccc(CCCCCOc2ccc(-c3nnn(CCCCc4nnn[nH]4)n3)cc2)cc1 13452661 FHPYMXDMDOSLDM-UHFFFAOYSA-N 432.532 3.668 0 1 IHAF COC(=O)c1cccc2nc(OC)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12 13832258 KRCMFQFAEJNPQK-UHFFFAOYSA-N 440.463 3.727 0 1 IHAF CCCCc1ncc(CN[C@H](Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 26477544 RULPDOHXVNFNHJ-HXUWFJFHSA-N 441.553 3.819 0 1 IHAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1 49013872 LMXFTCYGVHDWNT-QHCPKHFHSA-N 427.508 3.590 0 1 IHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C 95598929 WKBGSUAXJVLQSN-KHCICDEESA-N 449.595 3.765 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2nccs2)[C@@H](CO)N3)c1 95878747 KJPRLQVAZHXAED-KWOQKUFVSA-N 448.592 3.862 0 1 IHAF O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)N1CCN2CCCC[C@@H]2C1 169339420 XVZNZRQKXRZWCK-CYBMUJFWSA-N 440.384 3.879 0 1 IHAF O=C(O)c1ccc(-n2c(O)cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2O)cc1 169690065 HBEYNSIVNIIAOM-UHFFFAOYSA-N 447.413 3.932 0 1 IHAF Cc1ccc(-c2noc(C3CC(n4cncn4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206136312 MVWCFRFJCKNFKP-UHFFFAOYSA-N 440.467 3.655 0 1 IHAF CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1ccc(-c2ccc(F)cn2)n1 210468058 UCTMYARPCLQYDJ-KRWDZBQOSA-N 433.491 3.524 0 1 IHAF N#Cc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(Cl)c1 220244072 CQFNODKXXIFVHK-UHFFFAOYSA-N 432.914 3.999 0 1 IHAF Cn1cc(-c2cc(C(N)=O)nc3c(F)c(Cc4ccc(C(F)(F)F)nc4)ccc23)cn1 221612928 XREYJPAXYJOFJW-UHFFFAOYSA-N 429.377 3.878 0 1 IHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 226101931 QCIXJXCZOHQOBC-HSMVNMDESA-N 429.864 3.664 0 1 IHAF CN(Cc1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1)S(=O)(=O)c1cccnc1 586928833 KTGQFUJABQYSKO-UHFFFAOYSA-N 438.353 3.816 0 1 IHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586932060 UPTXVTVURUGCKZ-UHFFFAOYSA-N 449.838 3.944 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cc(C)c3[nH]2)C(C)C)cc1 586932861 KBFJGJICSYKLFQ-LJQANCHMSA-N 448.976 3.836 0 1 IHAF C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338985 CXBPAXVLPLADDI-SQJMNOBHSA-N 431.419 3.945 0 1 IHAF COc1cc2c3c(c1)O[C@@](CN1C(=O)c4ccccc4C1=O)(c1ccccc1)[C@@H](C2)C3=O 587438771 RBPIDMLRYWNVHH-FNZWTVRRSA-N 425.440 3.634 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567361 GYVXBBQRQYFBDQ-HYBUGGRVSA-N 436.391 3.521 0 1 IHAF CCn1cc(Br)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)n1 587656870 KIGMEZFSTZMNOI-UHFFFAOYSA-N 441.260 3.870 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc([C@@H]4C[C@@H]4C(=O)OC)cc3)nc2c1 587786368 QFSSPSWWRZICBF-ROUUACIJSA-N 427.526 3.585 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3OC)c2O)c(O[C@H]2CCOC2)c1 587925909 VTAOWHZUPJMRJK-HNNXBMFYSA-N 425.437 3.518 0 1 IHAF COC(=O)c1cc(NC(=O)c2cccc3c2C(=O)N(c2ccccc2)C3)cc(C(=O)OC)c1 621476460 LQFGRHIVWWHDDQ-UHFFFAOYSA-N 444.443 3.673 0 1 IHAF COC(=O)[C@H](C(F)(F)F)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959906 RDHWAGWHLSXXPW-HOCLYGCPSA-N 425.369 3.924 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 963222571 KYEFOXVCANOEOS-UWJYYQICSA-N 427.382 3.975 0 1 IHAF CCOC(=O)Cn1c(C)c([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963223783 HVKMBJHLSRQQER-OFVILXPXSA-N 443.503 3.749 0 1 IHAF CC(C)[C@H](C)SN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1772653018 RHZZCGYDGHPCBR-AWEZNQCLSA-N 433.549 3.988 0 1 IHAF COc1ccc(C=CC(=O)NC(=O)c2ccccc2OC(=O)c2ccccc2)cc1OC 1857593752 KWYSTTBBKFBJAC-UHFFFAOYSA-N 431.444 3.893 0 1 IHAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356312398 XELFNLLGDBGKIE-ZCNNSNEGSA-N 432.528 3.749 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCCOC)cc1 4152899 ABEILVJQWVIPDX-GMAHTHKFSA-N 426.513 3.729 0 1 IHAF CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)CC2 40934210 YOFHEOGLZMYUJI-UHFFFAOYSA-N 431.524 3.769 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1CN[C@@H](C)CN1CCN(c2ncccn2)CC1 45355783 NPPOCAYOOQJXDC-SFHVURJKSA-N 438.551 3.524 0 1 IHAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1 72175654 GLKJQTNMWJVECB-UHFFFAOYSA-N 431.496 3.825 0 1 IHAF C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(N)=O)c1-c1ccccc1 145933615 LFJADBJIIKCZIJ-LBPRGKRZSA-N 427.443 3.557 0 1 IHAF C/C=C/C=C/c1cc(=O)c2c(o1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@H]1[C@H]2O 198604426 NFIWDODYYNWZLI-OODONIFWSA-N 428.525 3.950 0 1 IHAF C[C@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1C(F)(F)F 217841774 UELYDGOOJPRWGF-BASQKRHTSA-N 430.452 3.955 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2nc(C)cc(C)n2)C3)c1 226057634 XKQYIABGTDIYFT-IPJJNNNSSA-N 429.524 3.931 0 1 IHAF O=C(O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586957509 CFDJTYXPLUHMGQ-KPOBHBOGSA-N 425.510 3.956 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587043262 YGQIIOJARGVNRA-UXHICEINSA-N 430.599 3.588 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1C(F)(F)F 587115081 MNEAFQUUYDFFKM-UHFFFAOYSA-N 443.385 3.710 0 1 IHAF CN(C)C(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587168499 YHRUMCAOANGAII-UHFFFAOYSA-N 444.513 3.933 0 1 IHAF Cc1c(C(=O)c2c(CO)oc3cc(Br)cnc23)cnn1-c1ccc(F)cc1 587275453 AHMXEBWMXUSLJM-UHFFFAOYSA-N 430.233 3.947 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587764437 FOACLVCFKRYAOC-LHSJRXKWSA-N 437.353 3.677 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587768286 UDHNZWIEUYXBRD-SZNDQCEHSA-N 437.353 3.677 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789620 FAYYXHBTPZKBIC-YBTHPKLGSA-N 430.277 3.836 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(C/C=C/c3ccc(OC)cc3OC)[nH]c2c1 587928618 GEZXHWNBIZWWDK-VOTSOKGWSA-N 429.542 3.914 0 1 IHAF CCOC(=O)c1nn(-c2ccccc2)c(C)c1[C@@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033199 QIHSFFGGNUFADT-QLXKLKPCSA-N 444.535 3.674 0 1 IHAF CCOC(=O)[C@H](C(F)(F)F)[C@@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180504 PXLYKWUPTJQCIO-LYSGOOTNSA-N 447.759 3.915 0 1 IHAF COc1ccc2c(c1OC)[C@@H]([C@@H]1CCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780364 YOQJGDHFFJJUOH-SIKLNZKXSA-N 434.492 3.673 0 1 IHAF O=C(NCCc1c[nH]c2ccc(O)cc12)c1cc(Br)c(Br)[nH]1 1857607096 LDDLPZNPTRXKRF-UHFFFAOYSA-N 427.096 3.699 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C4=CCCN5CCC[C@@H]2[C@@]45C[C@@H](C)[C@H]3O)ccc1O 2356695513 JUXDPHXWDQRBQF-CPBRIJBFSA-N 439.552 3.527 0 1 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1CCc1ccccc1 199206782 GWYWUYVNJWKASH-RUZDIDTESA-N 444.487 3.601 0 3 IHAF O=C(NCc1ccccc1F)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790325 QLVXNFBQLWHAQZ-TZIWHRDSSA-N 428.504 3.915 0 1 IHAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1 4205757 LNOQQDVPXRUYCX-RBBKRZOGSA-N 430.932 3.680 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 4546634 YKFMBONJVFINOU-WOJBJXKFSA-N 427.545 3.966 0 1 IHAF O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc3[nH]ccc3c2)CC1 8609355 XXOZLMCZESEXFN-UHFFFAOYSA-N 445.972 3.581 0 1 IHAF aggregator Cc1noc(C)c1CC(=O)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1 12328332 ZMLSSEWDGUJLEN-UHFFFAOYSA-N 431.536 3.813 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c(O)c2C[C@@H]1O)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O3 13378634 OCIJHWZYUQRSMF-KMAVCZJNSA-N 440.492 3.576 0 1 IHAF biogenic CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(Cl)ccc1C 13493923 BOAPQIZSLVJDEB-IBGZPJMESA-N 438.959 3.938 0 1 IHAF CCCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832788 UZEIWFSLLLRAPZ-UHFFFAOYSA-N 429.484 3.977 0 1 IHAF O=C(N[C@@H]1C=CC=CN1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1 28520383 JJXWIXOUYRXGJG-NEUULRRLSA-N 426.580 3.937 0 1 IHAF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@@H]3CCCN3C2=O)cc1O 29407894 QIBUSAIWDNWHPY-INIZCTEOSA-N 425.481 3.732 0 1 IHAF Cc1cccc(OCCCCN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 48998905 XIUAJWINJVZXDA-HSZRJFAPSA-N 430.499 3.544 0 1 IHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3ccccc3)c2cc1OC 82125822 GFGRQCFYKNIQTE-UHFFFAOYSA-N 435.528 3.684 0 1 IHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3cccc(F)c3)cs2)CC1 82193507 XANIBTHZPCQRQM-IBGZPJMESA-N 446.548 3.655 0 1 IHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)(C)C)C3 82196281 VMXPHVFMKCFCCT-UHFFFAOYSA-N 426.483 3.806 0 1 IHAF Cc1cc(S(=O)(=O)n2cc(-c3cccs3)[nH]c2=O)ccc1NC(=O)OCC(C)C 169331073 CPBPVTGLLWPKQF-UHFFFAOYSA-N 435.527 3.655 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@@]314 169343621 UXRPJOLTEOYLAV-QJZGDRLSSA-N 443.543 3.823 0 1 IHAF CC[Si](C)(C)c1ccc(CNC(=S)N[C@H](C)c2ccc(NS(C)(=O)=O)cc2)cc1 170125958 YNNBAQCTJGSISN-MRXNPFEDSA-N 449.718 3.719 0 1 IHAF O=C(N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]21)c1ccc(Cl)cc1Cl 261179246 VQHABBBGGDDZBE-BOFPYLFWSA-N 439.364 3.823 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@H]1c1cccc(Br)c1 299813819 OXIXSNXQOJMFHN-XUFNMVPLSA-N 443.385 3.994 0 1 IHAF CC(C)(C)Cc1nc2cc(S(=O)(=O)CC3CCN(C(N)=O)CC3)ccc2n1CC1CC1 299837738 PJILAZHVIVCLJI-UHFFFAOYSA-N 446.617 3.599 0 1 IHAF C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]1(CC[C@@H]3C(=C[C@H]4[C@H]3CC=C3C[C@@H](O)CC[C@@]34C)[C@@]1(C)O)[C@@H]2C 473135115 LJSWNKCFSXCFOR-KDVCKOBUSA-N 427.629 3.973 0 1 IHAF Cc1ccc(-c2nnc(SCc3nc4ccc(CN5CCOCC5)cc4[nH]3)n2C)cc1 586965992 YIMZNRCUGVPGBV-UHFFFAOYSA-N 434.569 3.791 0 1 IHAF CS(=O)(=O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116632 JXFHBOFACFULFC-UHFFFAOYSA-N 432.855 3.955 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cnc3[nH]cc(I)c3c1)O2 587387756 WIWNKNQRKBDJPR-SFHVURJKSA-N 433.249 3.939 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4cc(CC(=O)O)ccc4COc4ccccc41)[C@@H](C2)C3=O 587452887 MFHDDASFGHKMTG-FNZWTVRRSA-N 428.440 3.906 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(I)cc12 587501036 AXJCMBDMSYCOHR-HXUWFJFHSA-N 445.256 3.983 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CN1C(=O)CCC1=O)c1ccccc1F 587570091 UPJIDSDTKINURC-DHLKQENFSA-N 447.418 3.537 0 1 IHAF C/C=C\C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587750971 VRPNAOWLUBSWAO-NLHBIXHBSA-N 437.353 3.873 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587839335 GLFKVGPUGQDBAR-VPTHRUTESA-N 433.730 3.513 0 1 IHAF C[C@]1(c2ncc(Br)cc2Cl)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963218050 FSDCKJYJUSOCCR-APWZRJJASA-N 432.705 3.908 0 1 IHAF c1cc(CN2CCOCC2)cc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)c1 1857570891 UFWBZIUEGZZLFJ-SANMLTNESA-N 429.568 3.711 0 1 IHAF COc1cccc2nc(C[C@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]3CC(=O)O)[nH]c12 2356322580 QBYZVNGLWAQGFF-ZBFHGGJFSA-N 425.460 3.506 0 1 IHAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3C[C@H](O)[C@@]45CC(=O)O[C@@H]4C[C@@H](O5)[C@@H]3CC[C@@H]21 2356790444 FOZBNEJOSHJUTL-LRAJWYCUSA-N 432.601 3.842 0 1 IHAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2C[C@H]1C 4035417 VUYZMMKGMLGODL-QGZVFWFLSA-N 432.586 3.545 0 3 IHAF Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)nc(C)c3c2C)cc1 15943020 LCAULUXSNXNUIC-UHFFFAOYSA-N 449.942 3.520 0 3 IHAF COC(=O)c1cc2c(c3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c13)C(=O)N(C)C2 38192448 DIUMKINGTRSDMX-UHFFFAOYSA-N 448.500 3.712 0 3 IHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)O[C@H](c2cc(OC)c(OC)c(OC)c2)C1 1616650 IOJSNOUDRWKDLT-KRWDZBQOSA-N 430.453 3.775 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 1912542 GXZXQTARIHFJCZ-QFIPXVFZSA-N 427.460 3.846 0 1 IHAF in-vivo COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4296913 PLFUNYDNCMZUHY-PZJWPPBQSA-N 446.931 3.584 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1ccc2[nH]ccc2c1 13476857 AKXFJELFVNHRRF-JOCHJYFZSA-N 427.460 3.846 0 1 IHAF CNc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832283 UNFBUKXRNUJSRD-UHFFFAOYSA-N 425.452 3.672 0 1 IHAF COc1ccc(-c2ccnc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cn1 29133445 SPZWPVDTLMZNBA-UHFFFAOYSA-N 426.480 3.994 0 1 IHAF CC(C)(C)OC(=O)NCc1noc(-c2nn(Cc3ccc4c(c3)OCO4)c3ccccc23)n1 40395359 CTGYAMJYVHWJJD-UHFFFAOYSA-N 449.467 3.888 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H](F)C2 40864058 DKOQRQBPZWINDK-SIXWZSSISA-N 449.514 3.717 0 1 IHAF COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)/C=C/CN(C)C 73160484 QQJDWLLWXHFVJA-JXMROGBWSA-N 430.512 3.999 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)NCc2ccco2)cs1 82072937 SZPDYLAATHWMRY-SFHVURJKSA-N 425.510 3.723 0 1 IHAF COc1cc2nc(N3CCC(CCO)CC3)nc(NCCc3ccccc3)c2cc1OC 82128720 IGWMCWUFCUFCPH-UHFFFAOYSA-N 436.556 3.900 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@H]2CC[C@@H]1N2CCCF 100529273 HXWLAJVUJSVENX-LYOLHXQRSA-N 427.291 3.760 0 1 IHAF in-man Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@H]1CC[C@@H](C2)N1 113222427 ANPVUPBHIBDWBO-OXJNMPFZSA-N 448.473 3.931 0 1 IHAF O=C(Nc1ccc(F)cc1Cl)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724947 PFOZAJMDCJZBPY-QAPCUYQASA-N 442.878 3.924 0 1 IHAF C/C=C/C=C/C=C\[C@@H](O)[C@H](C)[C@@H](CC[C@@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 195498775 PQNNIEWMPIULRS-DCIPZMFPSA-N 428.462 3.684 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(F)c(F)c2)cn1 221681646 VOPIQBRBHXRUFL-JQWIXIFHSA-N 436.369 3.547 0 1 IHAF COc1ccc(/C=C/COC(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC 231452716 PUECXWNPTGYJMV-HFACTSAFSA-N 440.448 3.824 0 1 IHAF COc1ccccc1N1CCN(CCNC(=O)C[C@]23C[C@H]4C[C@H](C[C@](C)(C4)C2)C3)CC1 261101924 GMQIRCYDFOUIEG-JPRHTOOBSA-N 425.617 3.930 0 1 IHAF CCN1CC[C@@H](c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)[C@@H](C)C1 299837068 OGGKBOYSHGWOSI-GVDBMIGSSA-N 436.531 3.969 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(F)c(F)c(Cl)cc3[nH]2)cc1 586946668 OHGLJZHXNWJGRV-NSHDSACASA-N 427.860 3.619 0 1 IHAF Clc1ncc(Br)c2nc(-c3cnn4cc(Br)cnc34)[nH]c12 587006157 IZRPIZPYTLERSJ-UHFFFAOYSA-N 428.475 3.846 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C1)CC2=O 587482149 ZPOJYNHCLFEWQJ-HJPURHCSSA-N 433.501 3.621 0 1 IHAF CS(=O)(=O)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N2CCOCC2)c1 587534301 YUQSHBDVAVOREP-HSZRJFAPSA-N 441.549 3.512 0 1 IHAF C/C=C\C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575443 BLRUFGAITAFMTF-TUOMQUNTSA-N 435.476 3.648 0 1 IHAF C[C@@]1(CSc2nnnn2-c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607505 MWCIPXGGGFFADY-XXBNENTESA-N 446.488 3.881 0 1 IHAF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587952819 CDELCDHSPPQMFB-INIZCTEOSA-N 437.521 3.877 0 1 IHAF CCOc1ccc(/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)N2CCC=CC2=O)cc1 653793145 AUFHQHMUSWKDHR-XSFVSMFZSA-N 437.492 3.967 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cccc(Oc3ncc(Br)cn3)c2)N1 962896248 LRCPSSTYFDODPH-ZWKOTPCHSA-N 444.260 3.859 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Cn2ccnc2)cc1 963131739 BAEIMXMOZKCAJU-QZTJIDSGSA-N 440.525 3.724 0 1 IHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC1CCNCC1 1772594359 XIVOTNQHCAERQZ-UHFFFAOYSA-N 445.633 3.735 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](O)[C@H](C)C[C@@]45[C@H]2CCCN4CCC[C@H]35)ccc1O 2356437353 PEMHEVYOMFCFQG-QVPPZAOOSA-N 441.568 3.607 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]2[C@H]1O 2356484637 BSUPFYRQXCQGLJ-DMKWLINGSA-N 446.628 3.656 0 1 IHAF CC(=O)OC[C@@H]1C(=O)O[C@@H]2O[C@H](OC(C)=O)[C@@H]3CCC([C@]4(C)CCCC(C)(C)C4)=C1[C@H]23 2356799044 TXOFWCVVQVHFQT-HTUZQWAWSA-N 434.529 3.897 0 1 IHAF CCOc1ccccc1C(=O)Nc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1 201477274 FELZJJGMNSNXRX-IBGZPJMESA-N 432.476 3.907 0 3 IHAF CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O 1641819 DTTVXMWPIYNNBR-IRLDBZIGSA-N 435.568 3.766 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCN(CC)CC 4152510 RBONEELQWSXUKM-VWNXMTODSA-N 439.556 3.644 0 1 IHAF COc1ccc(CN2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 12079707 NCXSWEJEGNUSAF-FQEVSTJZSA-N 433.556 3.949 0 1 IHAF Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1 15953594 XFTQWUTXPFMYDX-RCZVLFRGSA-N 425.488 3.954 0 1 IHAF biogenic CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2NCC1CCCCC1 20464608 BPTFQEBZDCRHDB-JPMIEVGJSA-N 435.697 3.950 0 1 IHAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C)c(Cl)[nH]3)cc2)cc1OC 26019139 FQEKHKQUOZVDCE-GOSISDBHSA-N 445.947 3.628 0 1 IHAF CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@@H]3C2)n1 45256490 DUOTXCVTINOTGT-OAQYLSRUSA-N 443.507 3.789 0 1 IHAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 62224551 QOSFZNMAGBGKDS-KSSFIOAISA-N 443.931 3.900 0 1 IHAF COc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1 64541002 KJECTNAPFUILOJ-UHFFFAOYSA-N 441.397 3.791 0 1 IHAF COC(=O)c1ccccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 66066372 BYOPXAGHZOMJSR-UHFFFAOYSA-N 446.411 3.937 0 1 IHAF NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3cc(C(F)(F)F)ccc3C(F)(F)F)c2)n1 66258453 MIGUNWYRDMCMDZ-UHFFFAOYSA-N 442.319 3.775 0 1 IHAF in-vivo O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1cccs1 73162585 GOSGFWSVUKFZJN-UHFFFAOYSA-N 428.579 3.518 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(Cc5ccccc5)C[C@H]34)cc2)cc1 95795289 XSDFHOHDMKHWQT-SLQPCKNISA-N 428.532 3.533 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccnc3)oc12 100281426 IAWQBNSJOKBSGX-UXHICEINSA-N 430.416 3.581 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1)c1cc2cnccc2[nH]1 113253370 ODNCSQIVLLBPSY-UHFFFAOYSA-N 425.897 3.979 0 1 IHAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(OC)cc5s4)C[C@@H]3C2)c(OC)c1 116826586 FEDLNEZQLONHHF-GJZGRUSLSA-N 439.537 3.531 0 1 IHAF COc1ccc(COc2ccc3c(c2)[C@]2(N=C(N)N(C)O2)C2(CCC(OC)CC2)C3)cc1 142196903 TYMFIWMJHWGYMN-LRARRHDQSA-N 437.540 3.750 0 1 IHAF CC(C)c1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144922192 IYPZTKPCTOMGLM-JOCHJYFZSA-N 432.442 3.978 0 1 IHAF NCC[C@@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3cccc(N)c3)n21 223491195 FDKSNPXUVSQPQD-MRXNPFEDSA-N 430.430 3.936 0 1 IHAF COc1ccc([C@H](CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC 299840138 UQVXTUIZRQSMCZ-IBGZPJMESA-N 441.528 3.502 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 299849688 GHCZAUBVMUEKKP-AZXWTGISSA-N 449.632 3.594 0 1 IHAF O=C(Cc1ccc(Br)cc1)NCC1=Cc2ccccc2O[C@@]1(O)C(F)(F)F 473083958 DPFBEXUPOKYSGS-GOSISDBHSA-N 442.231 3.835 0 1 IHAF CN(Cc1nc2ccc(Br)c(O)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928584 DSCXEVNWNTZDFC-UHFFFAOYSA-N 430.711 3.505 0 1 IHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3cc4nc(O)[nH]c4cc3[nH]2)CC1 586954355 HLUUYDGFPGUFIY-UHFFFAOYSA-N 447.520 3.866 0 1 IHAF COC(=O)c1cc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2cn1 587030418 DSBUZEPLEAHYRT-FBWGLTFQSA-N 429.527 3.871 0 1 IHAF CN1N=C(C(=O)O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587335599 HTEQEOJPTMDKIH-GBXCKJPGSA-N 432.407 3.676 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587701826 CZBNHMWKHJHFRL-XYZCENFISA-N 448.258 3.929 0 1 IHAF CCOCCN1C(=O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772651 WCEGYRWGMSAANO-YEJXKQKISA-N 433.321 3.749 0 1 IHAF Cc1c(NS(=O)(=O)c2ccc3nc(C=C4CCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587964920 JNKAHPXADSWTCM-UHFFFAOYSA-N 449.536 3.729 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCN(Cc4ccccc4)C[C@@H]3F)N12 962676224 YCRCQPYCDNZDHK-HDYLNDSGSA-N 433.527 3.773 0 1 IHAF O=C(O)CC[C@]1(c2c(F)cccc2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961850 HMQBGZOGMVMBDR-YJYMSZOUSA-N 431.769 3.604 0 1 IHAF Cc1oncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1 1772645120 RHQSJPAAXNIURX-JOCHJYFZSA-N 432.455 3.897 0 1 IHAF COc1cc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc(OC)c1 1857553090 XHFLERACJVOSQW-UHFFFAOYSA-N 443.507 3.520 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](O)(CO)CO2 2356727544 LAJZFNUUUUJYJR-NDVBQXAHSA-N 446.628 3.801 0 1 IHAF Cc1c(CCC(=O)NCCCN2[CH]NC=C2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2356812491 PQDUJPIDRCNKMG-UHFFFAOYSA-N 434.516 3.661 0 1 IHAF COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NC1Cc2ccccc2C1 36384290 LWLOVGHXJOCFLI-LADGPHEKSA-N 444.531 3.930 0 3 IHAF COc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc(OC)c1 61944708 WWMOXTVJRIJDGC-UHFFFAOYSA-N 426.332 3.820 0 3 IHAF CCOC(=O)CCCNC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCCCN1[C@H]2Cc1ccccc1 263590887 XNFKLSXKTVFCQP-ISBRNDMJSA-N 428.573 3.930 0 3 IHAF COc1ccc(Cn2c(CCC(=O)NCCC3=CCCCC3)nc3ncccc3c2=O)cc1 9407585 HYYOYJSGYGZTGP-UHFFFAOYSA-N 446.551 3.788 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26502487 SOAAQDRMUAREJG-SWTSXLQSSA-N 438.605 3.860 0 1 IHAF COc1cccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1 29412783 JLOVRXYLWREQNE-UHFFFAOYSA-N 426.903 3.933 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1 66101140 ZFBVHBCZNNALTI-OAQYLSRUSA-N 439.648 3.947 0 1 IHAF Cc1cccc(O[C@@H](C)C(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCC(=O)O)c1 72113215 KCFBQOOTQNIIGX-JMGLENBKSA-N 428.573 3.719 0 1 IHAF Cc1cnc(NCC(C)C)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 89469334 HYQZDLNOKXBOAN-LJQANCHMSA-N 427.936 3.965 0 1 IHAF COc1ccccc1N1CCN(Cc2cc(CN3CCN(C)CC3)c3cccccc2-3)CC1 95560964 PLYQWXWXIUOYQJ-UHFFFAOYSA-N 444.623 3.870 0 1 IHAF COc1ccccc1NC(=S)NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95593286 UWUQKNFZVRMLME-UHFFFAOYSA-N 442.516 3.668 0 1 IHAF CC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95797166 RPTYMIIVYLIQRM-LFCBLZOASA-N 427.516 3.627 0 1 IHAF O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904746 GTALSDQXGGEWEF-ISJGIBHGSA-N 442.515 3.797 0 1 IHAF COC(=O)/C(=C/c1ccc(Br)cc1)CN1C(=O)C(=O)c2cc(Cl)ccc21 96930094 WRPXTGCBJBCZTM-XYOKQWHBSA-N 434.673 3.888 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)C1CCN([C@H](CO)c2cccc3ccccc23)CC1 169311854 WWYMEXWGACKBGT-HSZRJFAPSA-N 432.520 3.630 0 1 IHAF 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[C@H]12 238778280 RUABDWHGFBIFOR-DBYMTWIMSA-N 433.589 3.638 0 1 IHAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(F)c(NC2CCCC2)n1 299857619 FRAYTYRDTFKQRS-UHFFFAOYSA-N 442.539 3.546 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@H]2CCCC[C@@H]21 586962511 XIJCVXMZGBNOSU-CWVNLOTRSA-N 437.525 3.839 0 1 IHAF Clc1cc(I)cc(-c2nc3nc(Br)c[nH]c-3n2)c1 587182647 MCKROHAVUDNBGC-UHFFFAOYSA-N 435.450 3.992 0 1 IHAF Cn1c(C(=O)O)cc(Br)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587540168 LPKDZGYYRIEXGN-BEFAXECRSA-N 444.237 3.894 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582710 NRJOIFYTFDUDAG-CTIGNXTNSA-N 428.444 3.636 0 1 IHAF CC(C)(C)OC(=O)NCCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655666 DMFPCJKTGKAOEZ-UHFFFAOYSA-N 429.423 3.897 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587810391 XALXJXPQOWGTFQ-SBKAZYGRSA-N 438.293 3.856 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587840148 JTEBFYBFKORHHJ-VOJFVSQTSA-N 427.339 3.757 0 1 IHAF CCC(=O)[C@@H]1C(=O)OC(CC)=C[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963192353 YYSFESFTXSERIP-OGWOLHLISA-N 445.821 3.599 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C(=O)[C@@H](c2ccccc2O)Oc2ccccc21 963604661 DSZPNQSEOYMJEV-IHPXXTKKSA-N 431.488 3.890 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccncc1)n2CCN1CCOCC1 1772578034 VXJITXOQRLSZAZ-UHFFFAOYSA-N 431.540 3.821 0 1 IHAF C[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1 1772612843 HKZMYTQFCJYBQT-NVXWUHKLSA-N 431.544 3.520 0 1 IHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@H](O)C[C@@H]3C2=O)[C@@]1(C)CCO 2356800526 RBUXQUOKORXZMC-RWTRCNCRSA-N 438.649 3.562 0 1 IHAF COC[C@@H]1CCCN1C[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3cncn3C)o2)C[C@@H]1C(C)C 2356844216 NSMDXNRMTMIXLP-IVAOSVALSA-N 427.593 3.978 0 1 IHAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 13661403 ISXDTMVXKAPUDE-CRAIPNDOSA-N 427.497 3.919 0 3 IHAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@H](C)c2c(C)cc(O)cc2C)CC1 28703147 PFMOTJNRKNDBQA-CLOONOSVSA-N 437.584 3.874 0 1 IHAF CCCCCCC(=S)NCC(=O)NC[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O 34405281 HRDSTLFKRWABMM-PGAGMDACSA-N 438.634 3.985 0 1 IHAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cn[nH]c4)ccc2O3)cc2cn[nH]c12 49068925 UUPNUZRKNKZIHU-UHFFFAOYSA-N 441.491 3.902 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COCCCCCc1ccccc1 58576522 UKTQZJAMNYPLFL-NRFANRHFSA-N 427.497 3.755 0 1 IHAF CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1 63539867 RPMKNQKYFFKBAZ-UHFFFAOYSA-N 437.573 3.752 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1 64499114 FFCUBEJNESQWBX-UHFFFAOYSA-N 440.551 3.689 0 1 IHAF COc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2 66252546 JTOKNMGNPHJFLY-LBPRGKRZSA-N 443.443 3.584 0 1 IHAF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086036 UWJLGWWTKHXUBF-QGZVFWFLSA-N 427.526 3.635 0 1 IHAF O=C(NCCOc1ccccc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82211194 VIEKTZSAQVJVSC-FGZHOGPDSA-N 440.540 3.655 0 1 IHAF CC1(C)O[C@@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@@H](CC[C@]34C[C@]13C(=O)O[C@H]4c1ccoc1)O2 95910047 ZLKNSNBMQLJCPU-AROYWQBSSA-N 440.492 3.836 0 1 IHAF biogenic,in-vitro C[C@](O)(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302899 NBSLUXDUMZFLCA-NRFANRHFSA-N 448.376 3.957 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3cccnn3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113543151 OZEQZTJGFGOYOU-UHFFFAOYSA-N 437.459 3.674 0 1 IHAF CCc1ccc(-c2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 148865502 XFUJINZNXJRMMB-UHFFFAOYSA-N 427.548 3.995 0 1 IHAF CC(=O)N[C@H](C)Cc1ccc(C2CN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 149930932 YNDICDIMLXDKCJ-AUUYWEPGSA-N 433.474 3.926 0 1 IHAF CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1 150607827 OHIAVULGDFAQDO-UHFFFAOYSA-N 433.358 3.518 0 1 IHAF O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1Cc2ccccc2C1=O 299847724 CENUFSLZJTXDBJ-ZLNRFVROSA-N 432.520 3.659 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3cc4c(C=O)ccc(OC)c4o3)nc2c1 586904516 WBDNAQXGAALLMM-UHFFFAOYSA-N 427.482 3.876 0 1 IHAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)CC2=O 587475317 MBKQLEPZKSLUNU-KKSFZXQISA-N 443.544 3.796 0 1 IHAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516884 FYJLTYSXKCMKBV-HOYKHHGWSA-N 429.513 3.699 0 1 IHAF O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)n1ncc2ccc(Cl)cc2c1=O 587651405 SKQQZEZAFIZYPB-UHFFFAOYSA-N 429.661 3.891 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704234 IANMDSOLFWVRRS-XLFHBGCDSA-N 448.258 3.929 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587727173 AVVRWTCQTYMZMM-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCCN3CCOCC3)c2)N1 587773633 KGZNYECXANPXPP-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF Cc1cc(C)c([C@@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C)c1 962701424 QWGZNCOMORRBRN-UZLBHIALSA-N 425.378 3.697 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(Cl)cc2-n2cncn2)N1 962709519 QWHHCLVILZGBLN-DOTOQJQBSA-N 440.784 3.767 0 1 IHAF CCOC(=O)c1cccc([C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140272 JUROFJKYVURPIG-AOMKIAJQSA-N 446.525 3.830 0 1 IHAF COC(=O)[C@@H]1C[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963170758 ANGXPUZBGSVBOG-ASNKJTAVSA-N 439.817 3.862 0 1 IHAF Cc1cc(-c2nc3ccc([C@@H]4CN(C)CCO4)cc3n2[C@@H](C)c2ccccc2)nn(C)c1=O 1772592253 LCOINVLFQBBQFI-UUOWRZLLSA-N 443.551 3.718 0 1 IHAF Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C(F)(F)F)cc4Cl)C3)cc2c1C 1857563205 YYJZPCXTYMIKGW-UHFFFAOYSA-N 435.837 3.932 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(C(F)(F)F)nc2)C1=O 1857604515 SBBYFXIXMFNMNQ-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF CC[C@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@@H]2CC=C(C)CC2)O[C@@H](C)[C@H]1O 2356332175 ASUPYJUWXMBZOQ-HJCUURJJSA-N 426.550 3.523 0 1 IHAF CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 15449278 FZCHYNWYXKICIO-JSPZMPKTSA-N 446.584 3.523 0 1 IHAF Cc1ccc2c(c1)OC[C@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]1O)O2 26153132 DKVKSKXAJRIWHG-RSVKCCDQSA-N 428.525 3.640 0 1 IHAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 26296979 MHHCJOYFYLUHFU-AUSIDOKSSA-N 441.572 3.870 0 1 IHAF O=C1Cc2c(ccc3c2OC[C@H](CNCC[C@@H]2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1 45254395 CBHNJIKFZUSAPH-HOCLYGCPSA-N 435.499 3.726 0 1 IHAF O=c1[nH]c(CCSc2nc3ccccc3n2[N+](=O)[O-])nc2sc3c(c12)CCCC3 66259642 DLJBBMBFIMLLGY-UHFFFAOYSA-N 427.511 3.588 0 1 IHAF CN1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1 73311181 PJFLXGZBIGGCCN-UHFFFAOYSA-N 449.580 3.707 0 1 IHAF CN(C)C(=O)[C@H](Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12 84672550 LGAFQVJAALNXTN-QGZVFWFLSA-N 434.552 3.837 0 1 IHAF O=c1oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc2n1CCCN1CCOCC1 84711100 VZHWALQGFCQBRO-UHFFFAOYSA-N 439.903 3.657 0 1 IHAF Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)c1cccc(F)c1 95575132 KQSUVLGOQZJXDF-DEOSSOPVSA-N 449.530 3.949 0 1 IHAF CCCc1sc(-c2ccc(F)c(OCCO)c2)nc1CSc1nc(N)cc(N)n1 96283903 OLBQEGMSSCLFCD-UHFFFAOYSA-N 435.550 3.520 0 1 IHAF COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633374 DADFLUITEZWZLO-RDTXWAMCSA-N 435.549 3.861 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 105174825 XPMJNQFUPKWTPP-PWZKMPOXSA-N 449.599 3.801 0 1 IHAF CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1Cl 118096441 JQULLGPZODCAFG-UHFFFAOYSA-N 447.948 3.664 0 1 IHAF COc1cc(/C=C\c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)ccc1Br 586976009 AZJGSKYAWXRANF-UITAMQMPSA-N 436.331 3.755 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(S)nc(S)nc3[nH]2)c1 587050959 SORSBSZZHIETHV-VOTSOKGWSA-N 448.961 3.974 0 1 IHAF O=C1COc2cc3[nH]c(-c4cc(Cl)cc(I)c4)nc3cc2N1 587184005 NHRKTTNMZWFEQO-UHFFFAOYSA-N 425.613 3.819 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C=C(CN3CCCCC3)OCC2=O)[C@H]1c1ccc(F)cc1 587350100 YZHFYRSUKSPATC-UKILVPOCSA-N 437.467 3.598 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C/C1=C\N(C)C)[C@@H](C2)C3=O 587431532 GVJLWRDTSVBKEG-FAUUQKEXSA-N 428.529 3.704 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nnc(N)s2)(C2CC2)N1 587852768 IRRNZBHKIRPOMI-BCTVWOGZSA-N 429.384 3.954 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356480076 NYHXCNKVSOIARD-AMCSXXEOSA-N 446.628 3.656 0 1 IHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)c21 2457149 HWTOPGNCQRDITO-GOSISDBHSA-N 449.370 3.714 0 1 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049040 ZDMAAOKTSPQCGP-YJLNNSPDSA-N 435.293 3.567 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4612099 LCRANMBOMIXCGK-SXSPYAJSSA-N 430.589 3.631 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1 13779666 NBXLYJYHAMUDKN-UHFFFAOYSA-N 435.568 3.949 0 1 IHAF COc1cccc(NC(=O)N2CCN[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1 22924703 MYEGDSXUBNEVSB-HSZRJFAPSA-N 440.563 3.595 0 1 IHAF O=S(=O)(c1c(-c2nc3ncccc3[nH]2)[nH]c2ccc(Br)cc12)N1CCCC1 29039032 UURXCCKKFXYXPC-UHFFFAOYSA-N 446.330 3.653 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc(F)ccc23)cc1 29060026 QVBQBEIKCJDTGR-MRXNPFEDSA-N 426.395 3.824 0 1 IHAF CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@H]1CCCN(C)C1 34207846 WKEZGEHTYROLRA-INIZCTEOSA-N 438.553 3.935 0 1 IHAF CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(C)[nH]c(=O)c12 45255106 HFEATLOEYDNRQW-UHFFFAOYSA-N 427.493 3.658 0 1 IHAF COc1cccc2c1CC[C@@H]2[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 58528579 JOJZGTGQZIECLV-FBBABVLZSA-N 438.549 3.564 0 1 IHAF O=C(O)c1ccc2nc(-c3cc4ccc(I)cc4oc3=O)[nH]c2c1 96906695 KSLAQXYGMGAJDR-UHFFFAOYSA-N 432.173 3.639 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@H]1C[C@@H]2CC[C@@H]1C2 101824371 JYEFKHGTKDBLGX-SMIHKQSGSA-N 428.621 3.574 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc(C(=O)O)nc1 143192585 QHWBSDKPAXKCMW-UHFFFAOYSA-N 434.383 3.915 0 1 IHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@@H]1c1ccccc1OCCO 169695343 UGPPTQGKXRFYKI-DHIUTWEWSA-N 447.487 3.816 0 1 IHAF Cc1c(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(F)(F)F)nn1C 207178806 KPJAFANGUDWARZ-UHFFFAOYSA-N 437.871 3.633 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(C)c1c32 238774629 MWZXYPPIOWWIFA-PMMNNFIYSA-N 432.557 3.589 0 1 IHAF FC(F)(F)c1nn(CCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1Br 587117756 GCTVXFHIYWDRMT-UHFFFAOYSA-N 431.212 3.945 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(N)=O)cc2[nH]1 587141840 YDFLAWWWBYRWIM-QGZVFWFLSA-N 438.912 3.520 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cn1cncn1)c1ccc(F)cc1F 587569146 PDMWBYGVLSAQHS-REWPJTCUSA-N 435.386 3.819 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587703179 FZIXNJPXQUSTBD-VVVCHXIZSA-N 448.258 3.929 0 1 IHAF O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)n1nc2cc1Oc1ccc(F)cc1-2 587875888 OQZWMRHHROQIPS-AWEZNQCLSA-N 427.457 3.536 0 1 IHAF COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1 653804886 FMRWNBSFTQVICZ-UHFFFAOYSA-N 449.410 3.843 0 1 IHAF CCOc1c(OC)cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962632431 GNFOPHGYZYNOAU-OFVILXPXSA-N 436.508 3.839 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962643705 XULNSOAJKMWKHW-MYYSRTQBSA-N 429.488 3.751 0 1 IHAF CC[C@]1(CC(=O)c2cccnc2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963137858 GTVDHHHDMTXSCM-BTYIYWSLSA-N 431.514 3.663 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@H]1[C@H]1COCCN1C(=O)OC(C)(C)C 963632674 GOPZDVKHVCCJGA-MFNWEPNHSA-N 446.588 3.869 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@H]32)c1 1772605500 JWCHVZKNVFIZEJ-MGPUTAFESA-N 448.914 3.721 0 1 IHAF CN(C)[C]1C=CC(c2noc([C@H]3CCCN3Cc3cccc(OC(F)(F)F)c3)n2)=CN1 2356316784 PCBPRQLTVUISQQ-QGZVFWFLSA-N 434.442 3.857 0 1 IHAF COc1cc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc(OC)c1OC 2356533530 IUVZMVGCUJCMQX-IIBYNOLFSA-N 429.492 3.636 0 1 IHAF CC[C@@H](C)[C@H](NC)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 2356785102 RLUNJAZGVBZWOS-HWPZZCPQSA-N 445.199 3.986 0 1 IHAF Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2C[C@@H]2CCCO2)c(C)c1 923573 JDWIHDJZLOIOSK-IBGZPJMESA-N 443.617 3.791 0 3 IHAF CCCCN1C(=O)[C@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N(C)C)=C1C 61923417 JICHARXBDOSQRI-NRFANRHFSA-N 427.589 3.526 0 3 IHAF O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788966 OLFVPRASBUPEIM-IFMALSPDSA-N 436.483 3.578 0 1 IHAF CCO[C@@H]1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1cc(OC)c(OC)c(OC)c1 13403810 POCFXRQVXBCARH-NXMSCROESA-N 430.497 3.852 0 1 IHAF biogenic O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 16052356 QCPYHSAHOYXXQK-DLBZAZTESA-N 441.940 3.633 0 1 IHAF in-vivo CS(=O)(=O)c1ccc([C@H](CC2CCOCC2)C(=O)Nc2nc(C3CC3)cs2)cc1 49803248 GSXKUTNJRQRUSE-SFHVURJKSA-N 434.583 3.963 0 1 IHAF CC[C@@H](C)Nc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(-c3ccccc3)cc2)n1 82154339 VLHQSKHMONQGOC-QGZVFWFLSA-N 431.540 3.887 0 1 IHAF CC[C@@H]1Cn2c(c(NC(=O)c3ccccc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82208071 ZTWCUTBDYPXGCI-HXUWFJFHSA-N 440.503 3.668 0 1 IHAF OCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(I)n1 84564516 IZJSTXREMAZROG-UHFFFAOYSA-N 440.064 3.943 0 1 IHAF O=S(=O)(Cc1cn2cc(I)ccc2n1)c1ccc(Cl)cc1 96939352 URJSQLRKOHOPFQ-UHFFFAOYSA-N 432.670 3.566 0 1 IHAF NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12 113205574 UIAPSCQYOGASPO-UHFFFAOYSA-N 434.883 3.608 0 1 IHAF O=C(N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313600 VQHABBBGGDDZBE-FMEYXAORSA-N 439.364 3.823 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N[C@@H](c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169688208 LZWHVDIVHJSYTE-QYZOEREBSA-N 439.493 3.825 0 1 IHAF COc1nc(-c2cn(C)nc2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224083156 KWQUNRNMNBVMKJ-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C(=O)C(C)C 253638583 QGYQHGWHZCMPIT-VQHPVUNQSA-N 441.309 3.583 0 1 IHAF CSc1sc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586919773 HHSVCVCTZNANBJ-UHFFFAOYSA-N 429.976 3.948 0 1 IHAF O=S(=O)(O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587091394 KBERZWMJQJGRPH-UHFFFAOYSA-N 441.309 3.832 0 1 IHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587410891 GXTXIBXMWBFQDF-JWQCQUIFSA-N 447.443 3.718 0 1 IHAF CS(=O)(=O)c1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1N1CCOCC1 587529429 AAYJRTFTKGPSLY-JOCHJYFZSA-N 441.549 3.512 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3ccccc3OC)c2O)c(O[C@@H]2CCOC2)c1 587925910 VTAOWHZUPJMRJK-OAHLLOKOSA-N 425.437 3.518 0 1 IHAF CN(C)C(=O)c1ccc(N(Cc2cccc3c2cnn3C)C(=O)c2ccc(O)cc2O)cc1 653665393 QFRTXITVKHJYLC-UHFFFAOYSA-N 444.491 3.533 0 1 IHAF O=C(CNC(=O)c1ccc2[nH]cc(-c3ccncc3)c2c1)NCCc1c[nH]c2ccccc12 1857550511 BILCRGXQTWMEHO-UHFFFAOYSA-N 437.503 3.800 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ncn2c1CCc1cc(F)ccc1-2 1857597222 SQOGVNYGZCZACL-ZJNRKIDTSA-N 440.454 3.756 0 1 IHAF CC(C)Oc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccccc1 1857636113 JTARFABJVIRKLA-ZDUSSCGKSA-N 441.347 3.985 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356649104 ZUAUXYWVXMTADI-WUKWYWNYSA-N 448.644 3.880 0 1 IHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C 581901 PJUIHPOKHRKRJO-UHFFFAOYSA-N 436.934 3.983 0 1 IHAF COC(=O)[C@H]1C(=O)c2ccccc2O[C@@](C(=O)OC)(c2ccccc2)[C@@H]1c1ccccc1 8035769 NBCHFTXDNXUEKN-DRLORSAXSA-N 430.456 3.903 0 1 IHAF CCc1c(CC(N)=O)c2cc(SCCCP(=O)(O)O)ccc2n1Cc1ccccc1 13605129 QPCLHFSBZOESTI-UHFFFAOYSA-N 446.509 3.940 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nccnc1C(=O)O 13832808 ZJAVHMSXOMUSMC-UHFFFAOYSA-N 429.484 3.829 0 1 IHAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)C2CCCCC2)ccc1O 26819741 UCWYEMSGRCWGMV-NZQKXSOJSA-N 432.586 3.578 0 1 IHAF COc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 40763343 WLSHLUSAEVHZGP-XFAFFCHDSA-N 434.580 3.821 0 1 IHAF CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4C(N)=O)n3)ccc21 84729500 QVDPABSEHBAHOD-NVXWUHKLSA-N 442.951 3.629 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95709269 HWMHPCBKMVFHMO-KQVOVNJTSA-N 441.547 3.606 0 1 IHAF NC(=O)CNc1nc2ccccc2n([C@@H]2C[C@@H]3CC[C@H](C2)N3C2CCCCCCC2)c1=O 114765687 GHEQLKJFAKKFQS-PMOLBWCYSA-N 437.588 3.575 0 1 IHAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 117315435 HYCYVOACBCVPJA-UHFFFAOYSA-N 427.151 3.931 0 1 IHAF N[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@H]1O 142846631 ILFIAVWHTRZJRF-CXAGYDPISA-N 444.369 3.831 0 1 IHAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@H](N=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12 169685634 YUFYPCRVXXPXBP-SBUREZEXSA-N 427.464 3.938 0 1 IHAF 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[C@@H]12 196553548 RUABDWHGFBIFOR-AOIDQDHJSA-N 433.589 3.638 0 1 IHAF C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H]4CCN(C)CC4(C)C)cc3N21 299829069 HNVZPQXLOSBJMQ-BEFAXECRSA-N 436.531 3.969 0 1 IHAF O=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3[C@@]12c1ccc(Cl)cc1 299869553 UYVUPALZJGADAQ-HSZRJFAPSA-N 436.874 3.756 0 1 IHAF COC[C@@]1(C)C[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 473124194 WVTQRJIPWYDWIR-KKQDUSGVSA-N 432.513 3.721 0 1 IHAF O=C(O)CN1N=C[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587342026 YIDFSYKOMRJETB-UPVQGACJSA-N 432.407 3.676 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)CC(=O)c2cc(C)cc(N)c2O1 587378971 XYXREVVWMIQPHI-FQEVSTJZSA-N 434.286 3.772 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1cnc4[nH]cc(I)c4c1)[C@@H](C2)C3=O 587428467 OSZAEFUOSDATLF-ORAYPTAESA-N 446.244 3.839 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cc1cnn(-c2ccccc2)c1)C(=O)O 587583374 VQFQHSZJIALGHX-PXDATVDWSA-N 442.427 3.606 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccc(N)c(N)c3)c(=O)c3ccccc23)cc1OCC 587672756 ZRQNRUJMYFNIIS-UHFFFAOYSA-N 444.491 3.714 0 1 IHAF CN(c1ccc(-c2csc(/C(=C/c3ccccc3O)C(=O)O)n2)cc1)S(C)(=O)=O 587923775 NHLFKJCYPHPQJC-WJDWOHSUSA-N 430.507 3.537 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 653798394 JNVVYPBHVREQDL-KRWDZBQOSA-N 443.577 3.805 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1ccc(OCC(=O)O)c(Br)c1 963608394 KXXLQARJFRLZIV-YBTHPKLGSA-N 436.302 3.553 0 1 IHAF O=c1cc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cccnc3)ccc1-2 1772586193 QCKLDADKJFGFNP-NRFANRHFSA-N 439.471 3.747 0 1 IHAF CC[C@H](C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I 1857630451 ZBHVGFDZOLWPQG-QMMMGPOBSA-N 430.267 3.912 0 1 IHAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(O)[C@@H]4C(=O)OC(=C(C)CC[C@@]2(C)OC1=O)[C@@H]34 2356549429 BDGOANHBKYFDGC-NTBPJEPXSA-N 446.540 3.775 0 1 IHAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(F)cc1Cl 774900 PTKYQERRTIURTB-NSHDSACASA-N 425.243 3.538 0 1 IHAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776117 KWGXCWMRCKDUDW-HXUWFJFHSA-N 425.529 3.841 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 4043542 XHGVZWXAKJBODT-TZIWHRDSSA-N 433.911 3.790 0 1 IHAF CN(CCNC(=O)CCC(=O)N1Cc2ccccc2Oc2ncccc21)C1CCCCC1 9228911 PBCCCKVYEFIUAQ-UHFFFAOYSA-N 436.556 3.881 0 1 IHAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@H]12 25209859 NYEPRLBQOSLJEH-OAQYLSRUSA-N 437.927 3.802 0 1 IHAF biogenic O=C(N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28822845 QCPYHSAHOYXXQK-SJORKVTESA-N 441.940 3.633 0 1 IHAF CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2nc(C3CC3)cs2)cc1 49803247 GSXKUTNJRQRUSE-GOSISDBHSA-N 434.583 3.963 0 1 IHAF O=C(Nc1cccc(OCCCCN2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2 66058897 JCWUXIBHRNZIGS-UHFFFAOYSA-N 426.605 3.841 0 1 IHAF COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1 66252242 SNCZYXZHAAXLAZ-GFCCVEGCSA-N 440.447 3.549 0 1 IHAF NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)cnc32)c1 95563695 QSOMIMVEQQLJPU-UHFFFAOYSA-N 436.471 3.917 0 1 IHAF CCCNC(=O)CNC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199600 LOUAELYRYPKKDT-GFCCVEGCSA-N 426.300 3.590 0 1 IHAF CNc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114346858 RYROLHUONOCJPP-UHFFFAOYSA-N 426.480 3.635 0 1 IHAF CC(C)(CNC(=O)c1nc(C#N)c2cc(Oc3c(F)cccc3F)ccc2c1O)C(=O)O 146711174 FIULMQMFLBBFGD-UHFFFAOYSA-N 441.390 3.723 0 1 IHAF Nc1ncc(-c2ccc(CN3CCOCC3)s2)cc1C(=O)Nc1ccnc2ccoc12 150046722 SVSGSVOKSPDTIL-UHFFFAOYSA-N 435.509 3.618 0 1 IHAF Cc1ccnc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 167107742 SFEMDXSVVNIBSW-KDURUIRLSA-N 431.515 3.811 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)cc3n([C@H]3CCSC3)c2cn1 169706733 JYKPIJBIXXIDKG-KRWDZBQOSA-N 431.569 3.811 0 1 IHAF O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccccc1)C[C@H](c1ccccc1)N2 195444240 LJUIHPXVUYBPKS-NCYKPQTJSA-N 425.492 3.880 0 1 IHAF Cc1ccc2c(c1)=C1C(=O)N=C(SCc3ccccc3)NN1[C@H](c1ccc(Cl)cc1)N=2 377805997 YRPSPYXUDFERHU-JOCHJYFZSA-N 446.963 3.725 0 1 IHAF Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)nn12 473113367 GJEBMVYYJGUDMZ-UHFFFAOYSA-N 446.536 3.781 0 1 IHAF CCOc1n[nH]c(-c2nc3cccc(I)c3[nH]2)c1Br 586979971 LPHBQGCWQOBVBW-UHFFFAOYSA-N 433.047 3.719 0 1 IHAF O=S(=O)(O)c1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587081922 YCTYDGARPDQZLX-UHFFFAOYSA-N 425.857 3.840 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1 587140491 LRLSQCNCAKLTEB-UHFFFAOYSA-N 427.457 3.671 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574754 BVILJEYJXDDJQV-CJFMBICVSA-N 444.443 3.699 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587738655 BWXHXRMHTXQBID-ASSNKEHSSA-N 435.337 3.853 0 1 IHAF CCOC(=O)c1ccnc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963191083 XMOMVSXVHZUCTC-CVEARBPZSA-N 428.794 3.619 0 1 IHAF CCCCOc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963487187 CDAQKCLURSPSHX-RDPSFJRHSA-N 427.497 3.587 0 1 IHAF Cc1c(O)ccc2c1[C@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1ccccc1F)N[C@H](C(=O)O)C2 963558017 ZHRNFFMNLMBTDM-ZKNAWHEASA-N 427.472 3.573 0 1 IHAF CCOC(=O)CCC(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963630113 BPXRIDBESPVGRZ-IVCQMTBJSA-N 440.540 3.783 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(O)CO2 2356693446 ILVZNZHXRYGRGV-SNOSUPBNSA-N 448.644 3.880 0 1 IHAF CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)[C@H](O)C3)OC[C@@H](c1ccc(O)cc1O)C2=O 2356724869 BRUYGNJHBJDSRU-PKOBYXMFSA-N 440.492 3.745 0 1 IHAF CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@H](O)[C@@H]1C 2356791598 ITANKBFQGQTKOH-SRKOHKQSSA-N 438.605 3.955 0 1 IHAF CCN(CC)CC1=C(O)C=C[C]2C1=C1C=CNc3c1n2c(=O)c1c(OC)c(OC)ccc31 2356817643 XIASYUSOGKFNGY-UHFFFAOYSA-N 432.500 3.829 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@H](NCc3ccco3)CO[C@@H]12 2356821269 FYUBIOBKORDXAK-ODAXIHTASA-N 436.464 3.945 0 1 IHAF CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 13501272 NZZRGNLUGQXVMF-UHFFFAOYSA-N 444.535 3.712 0 3 IHAF C[C@]12C(=O)N(N=Cc3ccc(Cl)cc3Cl)CC(=O)N1CCc1c2[nH]c2ccccc12 2094513 GGQFHWDIGKBYSO-QFIPXVFZSA-N 441.318 3.951 0 1 IHAF biogenic CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](CN2CCCC2)C1 13832122 ZRGBDBQNZKZFDL-QGZVFWFLSA-N 442.387 3.691 0 1 IHAF COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)c(C(N)=O)cc34)ccc12 29134469 XZDKAVSSXNBWNJ-UHFFFAOYSA-N 445.475 3.664 0 1 IHAF CC(=O)NCCn1c(C[C@H](C)c2ccccc2)nc2c(NCc3ccccc3)ncnc21 82178620 VPHBXECPBXDUMN-SFHVURJKSA-N 428.540 3.921 0 1 IHAF CN(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)c1 95587962 CYCWGLOUQIIPMZ-IZZNHLLZSA-N 445.607 3.980 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1 100071119 OXLARPQZCNUZOE-VQTJNVASSA-N 443.507 3.516 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)C[C@@H]3N4)cc2)cc1 100109041 RDVVUHRXGYCHJL-FVRPBGSPSA-N 434.561 3.799 0 1 IHAF CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ccccc3n2)CC1 100857116 PNNRKONAXBDINP-MAEOIBBWSA-N 425.558 3.893 0 1 IHAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccccn3)CC2)C1 103230964 ITAUMJSLXREXEC-UHFFFAOYSA-N 448.445 3.640 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCC(F)(F)C1 148313424 UAKLITDMWWPMJS-IAGOWNOFSA-N 436.524 3.995 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 263621096 ULLPKOZNMAWTIP-AGCZIQIOSA-N 443.968 3.745 0 1 IHAF in-vitro COC(=O)c1cc(Br)c2[nH]c(C[C@H](NC(C)=O)c3ccc(C)cc3)nc2c1 587206229 KYXWSNLUWRBRCO-INIZCTEOSA-N 430.302 3.840 0 1 IHAF CCCN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(Br)ccc21 587417546 LSXPWDHPHPADOV-QVKFZJNVSA-N 428.282 3.857 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N4CCC(C)CC4)cc1)[C@@H](C2)C3=O 587448472 JLYLKKLCHCDIGO-GBXCKJPGSA-N 441.549 3.779 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(Br)cc(C(=O)O)cc21 587458222 HZKNVFJIBSULRS-HXUWFJFHSA-N 446.253 3.618 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cccc2C(=O)c2cc(CO)cc(O)c21 587490235 QZIRYJHIKHKCQT-AREMUKBSSA-N 446.455 3.702 0 1 IHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587517015 ZCWKETGGELQZNZ-XMMPIXPASA-N 440.496 3.539 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587703183 FZIXNJPXQUSTBD-XYZCENFISA-N 448.258 3.929 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587727613 BXACAGAHZXQJNO-BIBXISHDSA-N 448.267 3.931 0 1 IHAF COc1ccc2c([C@]3(C(O)O)N[C@H](C)Cc4ccc(F)c(Br)c43)cccc2c1 587812527 ZVBPSPQOAQHDTH-IPQOISQHSA-N 446.316 3.839 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 963222568 KYEFOXVCANOEOS-UTKZUKDTSA-N 427.382 3.975 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963634104 JEMOMXNZTCEFAX-MQNRADLISA-N 436.508 3.751 0 1 IHAF COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)[C@H]4CCCN4)c3)n2)ccc1O 1772596282 QRVIKHJJJQBRES-HNAYVOBHSA-N 433.512 3.721 0 1 IHAF CCN1CCC[C@@H]2CN(C(=O)c3cc(Cc4nnc(O)c5ccccc45)ccc3F)C[C@H]21 1857614189 CFIPXNYLHIQJRA-UZUQRXQVSA-N 434.515 3.622 0 1 IHAF c1ccc2c([C@H](c3nnnn3-c3ccc4c(c3)OCCO4)N3CCCCC3)ccnc2c1 95568067 KLKUYHNLLCMLHF-HSZRJFAPSA-N 428.496 3.557 0 3 IHAF COc1ccc(OC)c(CC(=O)c2ccc(O)c(C(=O)NCCc3ccc(F)cc3)c2)c1 1661625 PFUICXQINROWGD-UHFFFAOYSA-N 437.467 3.946 0 1 IHAF Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@@H]4C3=O)cc2)c(Cl)c1 8590282 GBUDOBQWFKWGRL-HXUWFJFHSA-N 425.916 3.624 0 1 IHAF CCc1cc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)ncn1 38226446 UPIGRALRICWUDQ-LJQANCHMSA-N 448.575 3.569 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@H](O)[C@H]2O 40862028 KYGXFLIBLYFPAZ-NGYIFUPDSA-N 440.492 3.878 0 1 IHAF biogenic COc1ccc(NC(=O)N2CCc3c(c(COc4ccc(F)cc4)nn3C)C2)cc1F 64566001 VPKVVOOZJIXTTC-UHFFFAOYSA-N 428.439 3.876 0 1 IHAF Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)c(C)n1 95565304 GXYXIQHCEUSGBW-INIZCTEOSA-N 440.853 3.927 0 1 IHAF CCOC(=O)[C@H](C#N)[C@H](c1cc2cc(C)ccc2n2nnnc12)P(=O)(OCC)OCC 140076550 OWZNRUFUQSZFQM-AEFFLSMTSA-N 445.416 3.596 0 1 IHAF O=C(Nc1ccc([C@@H]2CNCCO2)c(F)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1 149884112 XQRPEGIEXWNFBU-IBGZPJMESA-N 432.402 3.526 0 1 IHAF NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)ncc1Cl 169322409 CURYPDOOWVGYCW-UHFFFAOYSA-N 442.882 3.692 0 1 IHAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 169368613 CITPUJYNYUEWLI-BDAPVFJGSA-N 443.712 3.984 0 1 IHAF O=C(Nc1nc(C(F)(F)F)c(S(=O)(=O)Cc2ccccc2F)s1)c1ccccn1 198915530 ASTYVHDYHCSBJG-UHFFFAOYSA-N 445.419 3.922 0 1 IHAF NCc1cc2ccccc2n1-c1cc(NCc2ccccc2)c2c(n1)CN(C(N)=O)CC2 261090718 DLQGPEVBGMHPNF-UHFFFAOYSA-N 426.524 3.533 0 1 IHAF CCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)SC[C@H](NC(C)=O)C(=O)O 299854211 WATGOSHZDGAQHA-OALUTQOASA-N 439.574 3.564 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc2c1 586926347 OGQMAKCNHHUZCV-CMDGGOBGSA-N 435.299 3.947 0 1 IHAF COC(=O)c1cc2[nH]c([C@H](Cc3ccc(Br)cc3)NC(C)=O)nc2cc1OC 586983768 BZWMKFNWFDUSTF-KRWDZBQOSA-N 446.301 3.541 0 1 IHAF Cc1cc(-c2nc3c(Br)cncc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124190 JDYHDBAHLCEPBF-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CCNC(=O)OCc3ccccc3)nc2c1 587227876 ACGKYFMPUQIOHJ-UHFFFAOYSA-N 446.301 3.971 0 1 IHAF O=C(O)CCCC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342362 DOAICDZQUKIJQZ-QFIPXVFZSA-N 441.455 3.506 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)CCC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569734 HAJFEDYLFZFQBI-UYAOXDASSA-N 441.480 3.987 0 1 IHAF O=C([C@@H]1CCCN(c2ncccn2)C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655749 AEAUDRJXHKPMMV-MRXNPFEDSA-N 447.445 3.689 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 587771970 UVLUREVEWMZHNB-QKVFXAPYSA-N 446.320 3.878 0 1 IHAF COc1cc(C)c2c(c1)[C@@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)C(=O)N2 962950131 DZKYVIXBTTVLPA-QFIPXVFZSA-N 432.442 3.870 0 1 IHAF CC(C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 1772639361 MRTUDDYNAJKMNT-XMMPIXPASA-N 447.560 3.961 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1ccncc1)C3 1772652446 QETZEBPRKKZNCD-LJQANCHMSA-N 446.576 3.600 0 1 IHAF OC[C@H]1CCCCN1c1nc2ccccc2c(=NCCc2ccccc2Br)[nH]1 1857535418 UZHAPFLANKDCBN-QGZVFWFLSA-N 441.373 3.820 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1 2356322899 CYBWPIUPVOYFFD-LSQMVHIFSA-N 438.524 3.600 0 1 IHAF COc1cc(O)c([C@@H](CC(=O)N2CCC(C)CC2)c2ccc3c(c2)OCO3)c(OC)c1 95582447 RVDDFWHDMUQVLX-SFHVURJKSA-N 427.497 3.919 0 3 IHAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@H]1c1cn(C)c2ccccc12 2468741 LYCFTVYSBQNRKL-JWQCQUIFSA-N 444.579 3.691 0 1 IHAF CCOC(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 5618881 ADERDEOPUPHMEJ-HNNXBMFYSA-N 431.510 3.892 0 1 IHAF Cc1cc(C(=O)NCCCN2CCCC2=O)c2c(C)nn(-c3cccc(Cl)c3C)c2n1 20579043 WZSBWJAYXOKINB-UHFFFAOYSA-N 439.947 3.741 0 1 IHAF CCO/C(O)=C1\C(COCCO)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 26480225 LBOKUSKUGOSXDZ-TXCMAPRMSA-N 444.311 3.794 0 1 IHAF C[C@@H]1c2cccc3cccc(c23)[C@@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCNC1 29569273 FGPRCEIOCKKCMF-UPVHCHBVSA-N 433.596 3.832 0 1 IHAF COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)c3ccccc3C(=O)[C@H]1N2C1CCCCC1 31898911 VXLDKAIUAGICGO-HOFKKMOUSA-N 445.515 3.786 0 1 IHAF CCNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348757 DZRNGBKILOJOEG-UHFFFAOYSA-N 447.495 3.940 0 1 IHAF c1ccc(-c2ccc(CN[C@@H]3CO[C@H]4[C@@H](n5cc(-c6ccccn6)nn5)CO[C@@H]43)cc2)cc1 36367576 XUICJOTVRYBBCG-ZJSPYRCASA-N 439.519 3.504 0 1 IHAF biogenic O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1ccc(Br)cc1 49111622 NEHGHSXICYDAEU-CVEARBPZSA-N 446.732 3.886 0 1 IHAF COc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl 73166700 GCWOVNUWMJMXTO-UHFFFAOYSA-N 427.844 3.820 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NCc2cccc(OC(F)(F)F)c2)co1 82070507 JKQWGFSSEHJRCJ-AWEZNQCLSA-N 447.413 3.983 0 1 IHAF COc1cccc(CN2[C@@H](CO)[C@@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 95664747 JNOYTBHGHFWDJH-AHKZPQOWSA-N 444.575 3.919 0 1 IHAF COc1ccccc1CN1[C@@H]2CN(C(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO 95894361 HCYBBSSEARPDHB-CUYJMHBOSA-N 432.495 3.824 0 1 IHAF CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 101102634 ALYTWLIPCNGVIJ-SQBRUUDASA-N 425.978 3.606 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32 140366486 LIAAPIYLHKRUNZ-BRPLUSLASA-N 446.584 3.977 0 1 IHAF COc1cc(OC)cc(N(Cc2cn[nH]n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204170137 BMRGVWYMLHCENU-UHFFFAOYSA-N 442.483 3.504 0 1 IHAF c1cc(-c2nc3nc(N4CCC[C@H](c5ncc6n5CCC6)C4)ccc3[nH]2)nc(C2CC2)n1 221404794 HYSQCOTYMHPUMU-INIZCTEOSA-N 426.528 3.819 0 1 IHAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)ccn1 231377770 HOENUZBBEYGLSP-JTSKRJEESA-N 435.528 3.741 0 1 IHAF C[C@H]1CNC(c2ccc3cc(-c4ccc(-c5cnc(N6CCOCC6)nc5)cc4)[nH]c3c2)=N1 299838495 MVDHMYXBQJXLGA-KRWDZBQOSA-N 438.535 3.867 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2ccnc(Br)c2[nH]1 587184142 OJMDPURCZCNSGA-SNVBAGLBSA-N 443.086 3.568 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587526277 PBAFPKVDDCEARK-SUIMDOTNSA-N 428.576 3.760 0 1 IHAF COC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(F)ccc2O1 587569440 LEJAKKYUVMWIGQ-YKSBVNFPSA-N 434.375 3.838 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(NCc2ccccc2)nc1 587581282 VQCNXKMNLXDNRF-XUZZJYLKSA-N 425.444 4.497 0 1 IHAF CCOCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587587172 LJDIYGRRBJXGJS-PXDATVDWSA-N 431.444 3.632 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1nc3nonc3nc12 587587377 GIZIVPWULFQKIY-MZNJEOGPSA-N 436.383 3.604 0 1 IHAF CCOC(=O)[C@@H](C(=O)c1ccccc1NC(C)=O)[C@@]1(C)NCCc2ccc(F)c(C)c21 962093578 QBNBKSWPBLGKFW-QPPBQGQZSA-N 426.488 3.516 0 1 IHAF CCc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962644791 XCVYUSGFEKHYPP-RXVVDRJESA-N 437.414 3.855 0 1 IHAF COc1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)cc1O[C@H](C(=O)O)c1ccccc1 962906645 HLWGVPGXOXSIEB-ZEQRLZLVSA-N 435.524 3.992 0 1 IHAF CC(=O)Oc1ccc([C@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962910460 XTGQRXHUZLLVEJ-RDPSFJRHSA-N 441.405 3.920 0 1 IHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(Cl)c2F)C1 1772577729 LTNYGMJTIIXRJU-LBPRGKRZSA-N 447.898 3.500 0 1 IHAF O=S(=O)(c1cc(C(=S)Nc2cccc(F)c2)c(Cl)cc1Cl)N1CCOCC1 1772619994 VKYUZKRWQMVUSB-UHFFFAOYSA-N 449.356 3.941 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SCC(N)=O)nc12 1857545055 CJNJHSAONWEAEW-UHFFFAOYSA-N 433.541 3.728 0 1 IHAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ccc3ccsc3c2)CC1 1857653990 XVKUSGKUKLVLGP-ZIIYYELXSA-N 437.609 3.835 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356624494 XQKLJTSTLMVZHF-WPIDTTEISA-N 445.512 3.797 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@H]1C(=O)NCCN(CC)CC 4152511 RBONEELQWSXUKM-LADGPHEKSA-N 439.556 3.644 0 1 IHAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(C[C@@H]1N1CCCC1)OCCO2 13456661 NFIYELFTWUFXOM-OALUTQOASA-N 427.372 3.754 0 1 IHAF Cc1nccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1 13559341 FUYVLDWDHUHKJI-UHFFFAOYSA-N 444.528 3.949 0 1 IHAF O=C1O[C@](O)(c2ccc(C(=O)O)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 26015948 JMKSBTHBIHNXTG-RUZDIDTESA-N 430.412 3.512 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2cccc(Cl)c2)CCO1 27707894 YHIIPTHFNURLSQ-INIZCTEOSA-N 438.355 3.605 0 1 IHAF O=C(NC[C@@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2ccc(Cl)s2)cs1 82195885 JDKXZZSBQSCPMK-STQMWFEESA-N 437.978 3.567 0 1 IHAF Cc1ccnc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4ccccc4)c3)n2)c1 89469329 BWENCVMTEKZLFW-HXUWFJFHSA-N 428.496 3.691 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccccc2F)CC1 95867495 OXQZMUJXCMJBAQ-FQEVSTJZSA-N 438.503 3.518 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2ccncc2)[C@H](CO)N3)cc1 95878392 IUTRISZVMKYUKD-LJGDZFJRSA-N 429.520 3.676 0 1 IHAF C[C@]1(O)C[C@@H](c2nc(-c3ccc(Oc4ccccc4)c(NC=O)c3)c3c(N)nccn32)C1 100618821 HIFKHDSVXODHPL-ONEIWYMKSA-N 429.480 3.968 0 1 IHAF COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC)[C@@H]1/C=C/c1ccccc1OC 101479732 UULRXMRCEBQSQQ-YWFGSIQISA-N 445.512 3.695 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](N)CC2 142516723 HDGHIKMXIKEDJC-VXKWHMMOSA-N 437.005 3.648 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)C)[C@H]2c2ccccc2OCCCO)cc1 169696320 XPCGFASPIILZMD-LEWJYISDSA-N 441.549 3.668 0 1 IHAF CCc1c2c(nn1C)CCN(c1ncnn3c(C)nc(-c4ccc(F)cc4Cl)c13)C2 169711753 NIVVZWLOFKZECQ-UHFFFAOYSA-N 425.899 3.751 0 1 IHAF COc1cccc(-c2cccc([C@]3(c4ccccc4)N=C(N)N(C4CCOCC4)C3=O)c2)c1 218673213 ZJGDHDGFYURDGA-MHZLTWQESA-N 441.531 3.942 0 1 IHAF CCCNC(=O)c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223690380 LZCUMXPEDNDDHJ-SFHVURJKSA-N 446.580 3.875 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H]4CN[C@@H](c5ccccc5)C4)ncc23)ccn1 261190198 YWFFDHKZOYLHFL-OXJNMPFZSA-N 427.512 3.801 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587185195 ZDAVQDGTCZKFFP-HNNXBMFYSA-N 449.292 3.516 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccccc2NC=O)N1 587740131 DACOHJOFTDDLQG-MPBGBICISA-N 435.293 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776309 XFKHLFOLOBLUJU-ODXCJYRJSA-N 441.341 3.728 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789068 BPSMDGMAFGXHHW-GIPWTMENSA-N 430.277 3.836 0 1 IHAF CCOC(=O)N1CCC2(CC1)C[C@@H](NC(=O)c1cccc3c[nH]nc13)c1ccccc1O2 1857574576 OXJLFUFFFCPXHH-LJQANCHMSA-N 434.496 3.808 0 1 IHAF S=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccc2)CC1)Nc1ccccc1 2356843340 NKVLLRLNVKYSDF-RQTOMXEWSA-N 449.668 3.506 0 1 IHAF Cc1ccc(OCc2cc(C(=O)N3CCc4[nH]cnc4[C@H]3c3ccccn3)no2)cc1C 15934806 BQYAZHRCYVSRLP-HSZRJFAPSA-N 429.480 3.776 0 3 IHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@H]1c1ccccc1 72141144 JTHSTDSTDJAKHT-SFHVURJKSA-N 436.327 3.684 0 3 IHAF COCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1 3819150 QVYXWTTUVCYNCD-UHFFFAOYSA-N 443.507 3.697 0 1 IHAF CCOCC(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12 9228418 ODZQJGDNNNGZOR-UHFFFAOYSA-N 425.460 3.509 0 1 IHAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CC(C)C)CC(=O)N12 15954704 JLUBURQLXZTLBR-BWKNWUBXSA-N 431.536 3.908 0 1 IHAF biogenic Cc1ccc2c(c1)[C@]1(CC(=O)N(CCc3scnc3C)C1=O)C(=O)N2Cc1ccccc1 45302077 QZMHZLJEOUJBCT-VWLOTQADSA-N 445.544 3.546 0 1 IHAF CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)[C@H](O)CCS4)c2C)C1 49036515 AAFBBDVVEHDFLQ-HXUWFJFHSA-N 441.597 3.511 0 1 IHAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 59276542 KAYQBTYXKUYJFY-CVDCTZTESA-N 430.556 3.891 0 1 IHAF CC1(C)C=Cc2cc([C@H](O)c3cn(CCOc4ccc5ccc(=O)oc5c4)nn3)ccc2O1 72184207 KWGZMYVXDSEOLN-DEOSSOPVSA-N 445.475 3.729 0 1 IHAF CC(=O)NCCn1c(-c2cccc(OC(F)(F)F)c2)nc2c(NCC(C)C)ncnc21 82177882 QSDMLQKEYKILFJ-UHFFFAOYSA-N 436.438 3.596 0 1 IHAF CC(=O)O[C@@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741704 GRYQATINRYFQLB-MRXNPFEDSA-N 447.915 3.922 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CN(CC2CC2)C1 95661089 LWLKJGUACUOZJJ-XMMPIXPASA-N 431.580 3.700 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874559 NBQQUWFQDCSQQN-TWJOJJKGSA-N 427.548 3.814 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(F)cc2)cc1 100101333 UYVVBKNAXUNQQN-RMNGQBEXSA-N 438.524 3.630 0 1 IHAF O=C1N(c2ccccc2)c2ncnc(N3CCOCC3)c2[C@H]2[C@@H](N3CCCC3)CCCCN12 103202506 JGCHAOOOILZSLC-RBBKRZOGSA-N 448.571 3.576 0 1 IHAF Cc1cn2cc(-c3cc4ccc(N5CCN(CCCF)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1 146655721 GHHSWWIFOVQUBX-KRWDZBQOSA-N 449.530 3.990 0 1 IHAF CC(C)c1nc2c(s1)S(=O)(=O)CC(=O)N2Cc1ccc(F)c(OC(F)(F)F)c1 169348911 ZWDRWONPTSZBKW-UHFFFAOYSA-N 438.424 3.625 0 1 IHAF N=C[C@@H](CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccn1 169694411 YCVAVQDQVKADCD-IBGZPJMESA-N 428.540 3.667 0 1 IHAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)CC1=CCC[C@]23C[C@]12[C@H](O)O[C@H]3c1ccoc1 238745946 ACWVREBYDPGFBJ-ZWPSEERBSA-N 442.508 3.615 0 1 IHAF N[C@H]1CCCC[C@H]1NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473151580 QPLLDFRFUSGOMY-NWDGAFQWSA-N 445.367 3.920 0 1 IHAF COc1nccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587107887 FHQXBXDCQVBSMA-CYBMUJFWSA-N 426.420 3.511 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccnc(O)c2[nH]1 587219896 PSHITQVXBULECP-INIZCTEOSA-N 426.473 3.753 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2c1 587244197 BGVYWHAXOCIUSR-UHFFFAOYSA-N 429.546 3.640 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc([C@H]4C[C@H]4C(=O)OC)cc3)nc2c1 587786367 QFSSPSWWRZICBF-QZTJIDSGSA-N 427.526 3.585 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)C(=O)Nc1ccc(OC)nc1 587863898 DJNBEOUHYFPQDO-UHFFFAOYSA-N 434.374 3.650 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 962928950 UURHZMPVOQPYFP-AREMUKBSSA-N 445.950 3.978 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@@H]4C[C@@H]4c4ccccc4)c(F)c3)n2)cn1 1772599663 WZUCQWKIQUXEIO-UYAOXDASSA-N 428.471 3.551 0 1 IHAF CCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O 1857546020 HYOQGHMUHNWBBB-HSALFYBXSA-N 435.567 3.653 0 1 IHAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(OC)c(OC)c3)cc2)C1=O 1857650798 GGLCWRUJKFCCQF-UHFFFAOYSA-N 433.530 3.547 0 1 IHAF Cc1cc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@@H](O)[C@H]2O)c(C(F)(F)F)o1 2356286698 MHSCCOKOIBVKGD-ZGKBOVNRSA-N 437.336 3.633 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356425270 JYLQYOXTEAKERB-KEXRXGCVSA-N 448.644 3.880 0 1 IHAF CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356661535 FPDXMWHJGOCDQJ-JQGBPECCSA-N 436.633 3.927 0 1 IHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@@H](CC(=O)NC2CCCC2)C1 61923495 RBFFWHUGNIPTBI-LJQANCHMSA-N 443.563 3.766 0 3 IHAF C[C@H]1[C@@H](c2ccccc2)O[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700149 BPRFUAULRXUBAO-OPQSODGTSA-N 426.557 3.903 0 3 IHAF Cc1nnc(Sc2cc(C(=O)N3CCC4(CC3)OCCO4)c3ccccc3n2)s1 3027436 HUKKAQZTNMAXFJ-UHFFFAOYSA-N 428.539 3.525 0 1 IHAF O=C(O)CCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358387 JXXWJYQMPBDFHC-NRFANRHFSA-N 441.480 3.522 0 1 IHAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4ccccc4)c3O)nc2c1 14956750 FXLFNEVHWHPROF-INIZCTEOSA-N 444.447 3.529 0 1 IHAF C[C@@H]1CCCCN1CCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1 20684723 DVNLNKSCEBLACO-MRXNPFEDSA-N 438.977 3.652 0 1 IHAF COc1cc(C(=O)c2c(-c3cnn(C)c3)oc3c(O)c(OC)ccc23)cc(OC)c1OC 35819667 IARVWTIWWVZVBS-UHFFFAOYSA-N 438.436 3.804 0 1 IHAF O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069779 OQANZUYSVOMQDV-UHFFFAOYSA-N 448.592 3.956 0 1 IHAF CCOCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 103257205 CTSYXGHJCQPXEM-JCYYIGJDSA-N 444.575 3.765 0 1 IHAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cccnc2)c2cccnc2)CC1 205120191 AJHFORZUQMIBMQ-UHFFFAOYSA-N 448.367 3.813 0 1 IHAF CCCCCOc1c(OC)ccc2cc(C(=O)N3CCC[C@H](C(=O)OCC)C3)c(O)nc12 299860357 GNMMQKZXKBYOGD-KRWDZBQOSA-N 444.528 3.933 0 1 IHAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(C(=O)OC)ncc4[nH]3)cc2)cc1F 587147282 KDVOUJDPBGXYMY-UHFFFAOYSA-N 432.455 3.891 0 1 IHAF O=C(N[C@H](Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587203756 SXCRYIXMZQYJQP-CQSZACIVSA-N 425.338 3.643 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)cc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587413707 PIXVBKDSBCUHKV-VFNWGFHPSA-N 447.281 3.672 0 1 IHAF CCN1C(=O)[C@@H](c2cc(O)n[nH]2)[C@]2(c3cc(OC)ccc3CCN2C(C)C)c2ccccc21 962096533 YLKCQENBIKUSST-AOYPEHQESA-N 446.551 3.784 0 1 IHAF O=[S@]1CCCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c2ccccc21 1772588874 OLLXGKCKGHOQPS-NDEPHWFRSA-N 428.535 3.926 0 1 IHAF O=C(NCc1ccccc1)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1772589171 OLMZMVBAMIJBBW-FQEVSTJZSA-N 436.895 3.635 0 1 IHAF COc1ccc2c(c1)c(-c1[nH]c(=NCC(F)F)[nH]c1C)cn2S(=O)(=O)c1ccccc1 1857553836 WCHJUNPRKBSVFY-UHFFFAOYSA-N 446.479 3.684 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CCN(c4nc5cc(Cl)ccc5o4)[C@H]3C2)c1 1857743749 JGXJJPWZJPFIBR-QRWLVFNGSA-N 448.914 3.721 0 1 IHAF CN1CCN(CC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1 1911582534 GKQKDWJDJMASQQ-NTZZUUETSA-N 430.633 3.757 0 1 IHAF COc1ccc([C@@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)cc1 2356433782 UMCISKIVYWCIEU-CRAIPNDOSA-N 447.491 3.938 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23CO)O[C@@]12CC[C@@H](C)CO2 2356676234 QMXUWDAZIDQJJL-JKMYHMHESA-N 448.644 3.737 0 1 IHAF CC=Cc1c(C(C)=O)cc(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(O)c1OC 2356841475 NJCQRWCHLBUDHM-UHFFFAOYSA-N 428.437 3.671 0 1 IHAF O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1N1CCOCC1)c1cccs1 9285830 YZLODHPDCSNHTP-FQEVSTJZSA-N 435.549 3.565 0 1 IHAF Cc1nn(C)cc1CNc1nc(C)c(-c2ccn(C[C@@H]3COc4ccccc4O3)n2)s1 12030560 VQWMBXNZFQEIEJ-QGZVFWFLSA-N 436.541 3.809 0 1 IHAF COc1cccc2cc(C(=O)NCCCCN3CCN(c4n[nH]c5ccccc45)CC3)oc12 13679079 RZKVFRDPHKJKDU-UHFFFAOYSA-N 447.539 3.650 0 1 IHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(c3)OCCO5)C4)c2c1 28703192 FGNGPJZCJPWKPC-IBGZPJMESA-N 442.519 3.847 0 1 IHAF COc1cc(Nc2nc(N[C@H](C)c3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1 40934168 CSNAGRSJQPKGQQ-CQSZACIVSA-N 432.484 3.762 0 1 IHAF COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCN(C)C 40935926 AZNVGEUTVWCXBA-UHFFFAOYSA-N 432.883 3.819 0 1 IHAF COc1cccc([C@]2(O)c3ccc(C(=O)N4CCN(C)CC4)cc3Oc3ccc(F)cc32)c1 45384593 KGDKMYCQRURWRE-SANMLTNESA-N 448.494 3.612 0 1 IHAF CC(C)(C)[C@@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49036149 PMTRKYRHVQKGGU-WBVHZDCISA-N 442.463 3.577 0 1 IHAF O=C1S/C(=C\c2ccc(Oc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F 49807985 BNSRUJZMCZNECP-GDNBJRDFSA-N 425.384 3.758 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 72118388 VLCOKXVNUTXHPV-RPBOFIJWSA-N 445.544 3.864 0 1 IHAF Cn1cc(C(=O)N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 72142693 KZFIHNHQLJKYGZ-NRFANRHFSA-N 443.473 3.818 0 1 IHAF O=C(c1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1cc(F)ccc1F 95794099 MSBHWXQEIAZCAP-RPWUZVMVSA-N 434.486 3.820 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874557 NBQQUWFQDCSQQN-GSDHBNRESA-N 427.548 3.814 0 1 IHAF CO[C@H](C)CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100637076 WNWCKBDNVGFIPR-NJYVYQBISA-N 429.605 3.719 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 101102518 RSHUECPBXOMFTQ-OZZCHCHLSA-N 425.978 3.606 0 1 IHAF C[C@@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12)C1CC1 143916835 ZSWJGFKESRKFDS-CRZGJZTJSA-N 437.891 3.517 0 1 IHAF N[C@@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 149425438 HDVDLEPVLVTECB-WXFUMESZSA-N 429.520 3.977 0 1 IHAF N[C@@H]1C[C@H](CF)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706498 WROQCXULSBZMCN-CHWSQXEVSA-N 447.486 3.859 0 1 IHAF CC1=CC[C@H](C(=O)OCc2ccccc2)[C@@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)C1 299868627 RYCGXWUSGIURLV-SFTDATJTSA-N 427.522 3.516 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4nc(C(=O)OC)ccc4[nH]3)cc2cc1Br 586999444 ACUCRNNDVNQMST-UHFFFAOYSA-N 444.241 3.679 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344914 DHCJSMAAHHNDQQ-MFSJNOQSSA-N 426.440 3.951 0 1 IHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)C(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587413935 UIFSVXQIBDMXPB-DHLKQENFSA-N 447.443 3.561 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C)CC4)c(Br)c1)[C@@H](C2)C3=O 587415037 ZTGZDOQGMZRKDC-AOMKIAJQSA-N 443.341 3.698 0 1 IHAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577813 LXWBCJTVPVDVCI-WNOPAQSVSA-N 448.431 3.895 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591097 DUVZFIKLMJGNIL-REHUZNOOSA-N 443.499 3.871 0 1 IHAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O[C@H](C)C(=O)O 587592380 GTDPWUSSZSQGJY-JGPAKYNOSA-N 436.416 3.956 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587599169 WHXBXVRVTNGFSK-QPPBQGQZSA-N 436.416 3.957 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587743233 NWDCHKKGMUEOFF-QKVFXAPYSA-N 433.321 3.869 0 1 IHAF COC(=O)CC[C@@]1(c2ccc(C)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707843 YPVIFPCAFCEJPU-NQIIRXRSSA-N 439.405 3.949 0 1 IHAF Nc1cccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)c1 1857542753 GWUAFBKKJGSZKK-UHFFFAOYSA-N 429.432 3.645 0 1 IHAF Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)n1 1857618546 WXIKZRNVVIWMAC-UHFFFAOYSA-N 425.514 3.637 0 1 IHAF O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2 1857769439 JGMBAFJTUVFCTA-UHFFFAOYSA-N 437.971 3.960 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]1O 2356598921 FWXJBWSYMUZVRM-GZFUQQHWSA-N 428.525 3.580 0 1 IHAF CCOc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C 4035218 JNJIIKLGKSGCNI-UHFFFAOYSA-N 443.525 3.833 0 3 IHAF CSCC[C@@H](c1nnnn1C1CCCC1)N1CCN(C/C=C/c2ccccc2)CC1 72141160 DKWJPVPFRVFRLS-FNNXTJRKSA-N 426.634 3.913 0 3 IHAF C[C@H]1[C@H](c2ccccc2)O[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700020 BPRFUAULRXUBAO-QWUVBGQNSA-N 426.557 3.903 0 3 IHAF O=C1CN(C(=O)COC(=O)c2ccccc2NCCc2ccc(F)cc2)c2ccccc2N1 2653308 RROXUJCTADRFGR-UHFFFAOYSA-N 447.466 3.622 0 1 IHAF O=C1CCCCCCCCCCC(=O)N2CCOCCOCCN1Cc1cccc(n1)C2 5732669 GZXLLSQUHKUXQI-UHFFFAOYSA-N 445.604 3.700 0 1 IHAF CCOC(=O)c1cc(CNc2ccccc2)cn1S(=O)(=O)c1cc(Cl)ccc1N 12354061 HXUHSCPIFCWLAS-UHFFFAOYSA-N 433.917 3.750 0 1 IHAF CNCCc1c(Br)c(Br)c(Br)c(OC)c1OC 13407422 TXBNYKFQXDKTHG-UHFFFAOYSA-N 431.950 3.753 0 1 IHAF biogenic CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(Cl)cc2)CCO1 27655439 ANLKCMVSGOASMP-MRXNPFEDSA-N 438.355 3.605 0 1 IHAF Cc1noc(=O)c2ccc(NC(=O)[C@@](O)(C[C@@H]3CCc4ccccc43)C(F)(F)F)cc12 28465246 WGSIGPYXHNEBKE-QKKBWIMNSA-N 432.398 3.848 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC4CC4)ncnc3n2CC[C@H]2CCCN2C)cc1 82179953 CRZZUDMXTDCIDG-LJQANCHMSA-N 434.544 3.586 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@H]1C)CC2 95556087 CLVDOAYACKFXOJ-SKDZVZGDSA-N 439.508 3.508 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@@H]1C[C@@H]2CC[C@@H]1C2 101824364 JYEFKHGTKDBLGX-WXFUMESZSA-N 428.621 3.574 0 1 IHAF Nc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)n1 103241245 VRRDLPKUJFIOCU-UHFFFAOYSA-N 435.390 3.533 0 1 IHAF Cc1ccnc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c1 116828384 MFTJXKAKQSSBCO-RTBURBONSA-N 431.515 3.811 0 1 IHAF Cc1ccnc(-c2ccc(F)cc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 167107847 SFEMDXSVVNIBSW-OALUTQOASA-N 431.515 3.811 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707143 FIPWPRQCMXKNNM-CYBMUJFWSA-N 432.377 3.772 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@]2(C)[C@@H]3[C@@H]([C@H]2C(=O)C[C@H]3C)C1(C)C 196521507 CQZOYFMPGUUHHJ-KHAJDACDSA-N 434.573 3.700 0 1 IHAF COc1ccc(COc2ccc3c(c2)CCn2c-3cc(OC[C@@H]3CCCO3)nc2=O)cc1 209723010 MMNJBIZBKGFQMS-NRFANRHFSA-N 434.492 3.612 0 1 IHAF CN1CCN(C(=O)c2cnc(=O)[nH]c2Oc2cc(Cl)ccc2Cl)c2ccccc21 230524298 ONHFEABHFHNJOU-UHFFFAOYSA-N 431.279 3.966 0 1 IHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 231378659 DPHVAQHEBFXSHR-SBUREZEXSA-N 447.539 3.742 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4c5ccccc5OC(C)(C)[C@@H]4O)ncc23)ccn1 261074963 ASZHNYYYLDIBQE-FGZHOGPDSA-N 444.495 3.723 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(O)ncnc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054570 GLCWVUPFJMWVAU-CQSZACIVSA-N 446.294 3.930 0 1 IHAF Cc1cc(-c2nc3cnc(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125350 PLZHRUJYXGYJPD-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF Cn1nc(-c2nc3cc(C(N)=O)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130509 MRTNVPNMYZSEQX-UHFFFAOYSA-N 434.406 3.879 0 1 IHAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(C2CC2)n1 587232633 XEOLEWOOGCKFKE-UHFFFAOYSA-N 442.541 3.931 0 1 IHAF Cc1nc2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc2cc1Br 587260156 RSIDLLCXFSZNGO-HNNXBMFYSA-N 432.322 3.735 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2Br)CC(=O)c2cc(C)cc(N)c2O1 587376776 KHMFVJBJGYXMDA-OAQYLSRUSA-N 446.297 3.723 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429912 BVZXDUNZVIKDGM-KBMIEXCESA-N 432.476 3.704 0 1 IHAF COc1cc2c3c(c1)O[C@@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)[C@@H](C2)C3=O 587447708 DFQFSPWYMPCQMQ-OFVILXPXSA-N 449.528 3.688 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587834201 JULLMLWBOVFVQJ-PRWKNARSSA-N 436.277 3.658 0 1 IHAF Cc1nn(CC(F)F)cc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922340 RGAVMOMXCFYARE-FPOVZHCZSA-N 429.423 3.643 0 1 IHAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1COc1cccc(C=O)c1 963529787 YEKJCBZAVYDQIC-SQJMNOBHSA-N 447.487 3.789 0 1 IHAF C[C@@H]1[C@]2(CC[C@@H](CO)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356503357 FIMRNQIXFDPESW-WGVCLDRHSA-N 446.628 3.801 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@]23C[C@@H]31 2356788707 CJGLVDUCESBWKA-ACQKEHBASA-N 434.529 3.586 0 1 IHAF Cc1cccc(CCN(C(=O)c2csnn2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 12872794 BNZLIYGALQWLMW-NRFANRHFSA-N 438.553 3.925 0 3 IHAF CCCCNC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCCCC[C@@]21C(=O)OC 203456096 HDOFWYVDNWUDKN-CPJSRVTESA-N 442.556 3.577 0 3 IHAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1 2356334685 LOGCDVOTLLOBOP-RUOYCICXSA-N 448.556 3.538 0 1 IHAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)cc1OC 4296997 CFEFSFBAYPSFGK-PZJWPPBQSA-N 432.904 3.602 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(c4cc(C)on4)[C@@H]3c3ccccc3)oc12 100272150 ODKWATDFHRGPCD-VQTJNVASSA-N 430.416 3.894 0 1 IHAF COc1cc(-c2cn([C@@H]3C[C@@H]([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1 170160209 MFJXWLTXBCRHSJ-FXAWDEMLSA-N 438.608 3.607 0 1 IHAF CC[C@@H]1c2ccc(O)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@H](C(C)(C)O)C1)[C@]4(C)O3 504581639 WFNORGSBXRKKDN-NZALAHQQSA-N 425.569 3.725 0 1 IHAF biogenic Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cc(-c4cc5ccccc5s4)ccn3)C2)cc1F 49033306 YBTIDKMFVSZULE-HOTGVXAUSA-N 449.511 3.765 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCCCCN(C)C)co1 82069226 YYUFGSQGZYNJRP-QFIPXVFZSA-N 449.551 3.876 0 1 IHAF COC(=O)c1cc(Br)cc(CSc2nc3ccccc3n2CC(=O)O)c1 84668625 VAVUTVAHSWXDLK-UHFFFAOYSA-N 435.299 3.962 0 1 IHAF Cc1cc(N(C)C(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN[C@@H](C)C1 95598480 FBILDSAANWEWAK-SFHVURJKSA-N 449.530 3.787 0 1 IHAF CNC(=O)c1cc(OC)ccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C 143907670 KPPAQVDASUJCDU-UHFFFAOYSA-N 430.512 3.866 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC5CCCCC5)C[C@@H]34)cc2)c1 95797903 VDSDSBJSWYZWLS-BFLUCZKCSA-N 447.579 3.675 0 1 IHAF O=C(N[C@H]1[C@@H]2CNC[C@@H]21)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 261138889 MSHYDRNEKHAANT-LMVRJCEZSA-N 433.533 3.949 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1cc(C(F)(F)F)ccn1)C2 473170677 HZRMGGZXXMMBFS-ZVZYQTTQSA-N 428.418 3.539 0 1 IHAF CC(=O)Oc1cccc(CCC(=O)O[C@H]2Cc3cc4ccc(=O)oc4cc3OC2(C)C)c1 653827692 NSTGNECWRQHBIW-QFIPXVFZSA-N 436.460 3.976 0 1 IHAF C[C@@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555335 KMMBOEUQQDAMRK-RXVVDRJESA-N 431.366 3.993 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c12 586995354 FCRAUURIXQZGQA-UHFFFAOYSA-N 438.347 3.890 0 1 IHAF Cc1cccc(-n2cnc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)n1 587661967 VDLLLRPCRRCZEW-UHFFFAOYSA-N 425.423 3.780 0 1 IHAF CC1=C(c2ccc3nc(-c4ccoc4COc4ccc(C=O)cc4)[nH]c3c2)NNC(=O)C1 586901701 YHCXCSAFKYKNTO-UHFFFAOYSA-N 428.448 3.970 0 1 IHAF COC(=O)c1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2n1 587232020 ZJEJVMGIDXMGCT-UHFFFAOYSA-N 431.452 3.634 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587764447 FOACLVCFKRYAOC-SPLOXXLWSA-N 437.353 3.677 0 1 IHAF CC(C)(C)OC(=O)NC1CC2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963180629 QFIYEFMILXMPNP-RTTVXEQISA-N 434.842 3.840 0 1 IHAF C[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O 5082616 FZQYVSVNAAICAM-GCJKJVERSA-N 434.561 3.628 0 1 IHAF O=C(c1cc(-c2ccccc2)c2cccc(I)c2n1)N1CCOCC1 169322700 FNWDNTXHQOUDGD-UHFFFAOYSA-N 444.272 3.979 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F 169335909 OGJIFLGBZGLNLI-IAGOWNOFSA-N 448.779 3.957 0 1 IHAF Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)n(C)n1 203005213 SEEXEVLDKINBFR-UHFFFAOYSA-N 444.337 3.605 0 1 IHAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)C[C@@H](C(F)(F)F)O1 205337414 IDHAZTOESFWNSY-WMLDXEAASA-N 448.779 3.957 0 1 IHAF O=C(Cc1ccccc1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 1857580352 QKVQYKHCLUZEEW-UHFFFAOYSA-N 429.499 3.817 0 1 IHAF COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2 11995355 PSRQTQHKJQSLCO-LJQANCHMSA-N 428.554 3.619 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2ccccc2n1 13589853 CKFDUCQHQHMDFW-QHCPKHFHSA-N 439.471 3.913 0 1 IHAF CCCCc1ncc(/C=C2\C(O)=NC(=O)N2CCCC)n1Cc1ccc(-c2nnn[nH]2)cc1 13743382 SUPLNYPFGSYKOO-CPNJWEJPSA-N 448.531 3.987 0 1 IHAF CC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(=O)CO)CC[C@@H]43)C[C@@H]2O)CCO1 13762204 GIMVRKZRJMTEEQ-MOKQGQCQSA-N 447.660 3.657 0 1 IHAF O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cc3ccccc3s2)c1=O 25426977 SIWMSDFEKYMGTK-WBVHZDCISA-N 428.517 3.780 0 1 IHAF biogenic CS(=O)(=O)Nc1cc([C@H](O)CN[C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O 26822878 KZONKMZNBDBPBW-NFBKMPQASA-N 444.528 3.510 0 1 IHAF C[S@](=O)c1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1 29398717 QWKRZQLPMYYXQN-HHHXNRCGSA-N 428.457 3.699 0 1 IHAF CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)c(C(F)(F)F)c1 38240015 GREROBNURFJIIN-UHFFFAOYSA-N 440.443 3.833 0 1 IHAF Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73198449 YXXDOBSOHMKPEJ-RMKNXTFCSA-N 430.512 3.721 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)NCCC3=CCCCC3)cs2)c1 82084782 FCHWAJHFVZKLMK-UHFFFAOYSA-N 429.542 3.564 0 1 IHAF COc1cc2nc(N3CCCN(C)CC3)nc(NCc3c(F)cccc3F)c2cc1OC 82129932 RWNKSFICMFLAOJ-UHFFFAOYSA-N 443.498 3.679 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95588569 NFJZATFOBZUUCE-LLVKDONJSA-N 425.949 3.806 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)c1 95875325 QXOMSULLTMTKRP-KWXIBIRDSA-N 428.580 3.877 0 1 IHAF Cc1c[nH]c2ncnc(N3C[C@H]4CC[C@H](C3)N4C(=O)Nc3cccc(Br)c3)c12 101284525 ZYOHQBDYDFWQRU-HZPDHXFCSA-N 441.333 3.914 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](Cc1nnc(N)[nH]1)(C3)C2 101491189 XPZZGFYZXQKDHB-MKBZRREGSA-N 443.979 3.752 0 1 IHAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)(C)O 140541837 GDEZUWDWHVVOHV-UHFFFAOYSA-N 439.899 3.964 0 1 IHAF CC(C)(C)OC(=O)N[C@H](C[Si](C)(C)C)C(=O)C(F)(F)C(=O)NCc1ccccc1 170111143 DOUQHHUDEOWPSM-OAHLLOKOSA-N 428.552 3.739 0 1 IHAF CC(C)NC(=O)c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223690531 OGQZBKVPBWIWKX-SFHVURJKSA-N 446.580 3.873 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CCCC(F)(F)C2)cc1F 225251321 HZPTXOVNLRTYFX-CYBMUJFWSA-N 446.491 3.588 0 1 IHAF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(CS(N)(=O)=O)cc4)nc3c2)cc1 586930915 VMWNRUDXZXKBLX-UHFFFAOYSA-N 437.477 3.597 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)cnc2[nH]1 587184103 NSBDNYSGDZGPMH-NSHDSACASA-N 443.086 3.568 0 1 IHAF CCOC(=O)C[C@]1(c2cnn(CC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342838 QBGXGWVHHBDQPX-ISKFKSNPSA-N 438.455 3.955 0 1 IHAF O=C(O)CCNc1nc(NC2CCN(Cc3ccccc3)CC2)cc(-c2nccs2)n1 653766331 NZWYAKCFAFHJJL-UHFFFAOYSA-N 438.557 3.563 0 1 IHAF CCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1ccccc1Br 1772628893 FUKUIXAHOMSPJP-BLXZHSKZSA-N 444.325 3.994 0 1 IHAF O=C1c2ccccc2[C@@](O)(C(F)(F)F)c2cccc(-c3cnn(C4CCNCC4)c3)c21 1857566212 OWMDUNDQJHRLJO-QFIPXVFZSA-N 427.426 3.817 0 1 IHAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCF)cc21 1857618960 WROIAYWNNVOSAF-UHFFFAOYSA-N 439.437 3.835 0 1 IHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccc3)on2)CC[C@@H]1O 2356287340 HFJDFVJSWQCGGH-RFWXGWTQSA-N 437.496 3.623 0 1 IHAF CC1=Nc2ccccc2/C1=C/NNc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 103765225 XJWWUOJHICQXGA-XMHGGMMESA-N 446.490 3.655 0 3 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080805 QHVAYXAYTVTECS-DLVCFXQMSA-N 433.911 3.524 0 1 IHAF COC(=O)[C@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O 28522047 DRCHMALUAJMADT-YWZLYKJASA-N 442.867 3.830 0 1 IHAF CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1 29564666 VWWJOACRVWQPPL-UHFFFAOYSA-N 429.561 3.882 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 38250107 LZXPHUXPDVBGGC-WYKWCQMHSA-N 446.540 3.962 0 1 IHAF COc1cc(-c2cn(Cc3ccc(-c4noc(C)n4)cc3)nn2)ccc1-n1cnc(C)c1 72114179 TWMANRHYWMZEIY-UHFFFAOYSA-N 427.468 3.855 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN)C3)co2)cc1 82069448 XURRZPUGXROKMI-IBGZPJMESA-N 443.544 3.655 0 1 IHAF COc1nc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ccc1F 96283739 ZFEMHEFGCVEMHG-GAJHUEQPSA-N 440.450 3.751 0 1 IHAF OC12C[C@H]3C[C@@H](C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2 101139424 URFXBQPKXUWFFL-RPMOLYCXSA-N 426.483 3.706 0 1 IHAF C[C@H]1CO[C@@]2(C[C@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936864 MHNJMWLWHYJLNF-QNNBIQQUSA-N 446.628 3.656 0 1 IHAF endogenous,in-man CCN(C(=O)COC)c1cc(C(=O)N[C@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 142877652 SUMHGIWZFGXOBK-GOSISDBHSA-N 432.524 3.942 0 1 IHAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COC(C)(C)C)CC2 144060125 NQVNLFABSBORJJ-UHFFFAOYSA-N 429.488 3.828 0 1 IHAF C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@H]2[C@]3(C)[C@H]1O 238740966 GWIHCVOQQVSWBT-CGTWCWKJSA-N 432.557 3.621 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@H]43)c2c1 504744092 JBTDCYOHIYDLDZ-IYNGSUICSA-N 438.568 3.834 0 1 IHAF biogenic CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586935997 KZWNZLUZZRPWQS-MRXNPFEDSA-N 445.545 3.660 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586952327 BNXFVXHZQHVGDX-UHFFFAOYSA-N 428.495 3.649 0 1 IHAF COc1nccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c12 586967776 DOARUHSHYYAUQC-OKILXGFUSA-N 436.541 3.816 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587523386 IPOKXDFKPMRNBZ-VWLOTQADSA-N 438.476 3.576 0 1 IHAF CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O 587598323 SZZBMCUZLYYCFP-HYBUGGRVSA-N 436.416 3.957 0 1 IHAF COc1ncc(Br)nc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653571 JHDMXLAZOHOSEU-UHFFFAOYSA-N 445.223 3.892 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587723446 XAUJJICWEIKUBY-DYBLOJMWSA-N 430.268 3.898 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587742351 KSCQFUVOJDBCAT-LAJNKCICSA-N 433.321 3.869 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587758018 WIIITVRKCUBFTB-KRDDEPHXSA-N 445.329 3.706 0 1 IHAF CC(C)(C)n1cc([C@@]2(C(=O)O)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cn1 962959215 QQKGNCZBJQFRIM-OAQYLSRUSA-N 437.462 3.637 0 1 IHAF Nc1nc(C[C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962964976 KIYBBHGBTNYHAZ-FOIQADDNSA-N 435.883 3.742 0 1 IHAF COc1ccc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963216605 AAXWZUYZJJPQFG-UTKZUKDTSA-N 432.398 3.657 0 1 IHAF COc1cc(NC(=O)c2nccnc2N)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13682466 GAZXGMJGICEKRL-UHFFFAOYSA-N 431.374 3.591 0 3 IHAF COc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)c2C(=O)NC[C@@H](O)CO)cc1 774419 RXWCXWNYJWTOGE-OAQYLSRUSA-N 444.487 3.767 0 1 IHAF Cc1ccc(S(=O)(=O)n2cc(-c3cnc(N)c(Br)n3)c3ccccc32)cc1 1864754 JJUYTSYASSUTBD-UHFFFAOYSA-N 443.326 3.988 0 1 IHAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c2cc1OC 13474787 JUWGNZSIICNVSX-UHFFFAOYSA-N 439.541 3.723 0 1 IHAF CC[C@@H](C)C(=O)c1c(O)c(C[C@@H](O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O 14585949 DFBLQWGFTJWAOT-CXAGYDPISA-N 440.492 3.774 0 1 IHAF biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccccn2)cc1 28890839 OZYUREVOISPBMC-UHFFFAOYSA-N 429.929 3.555 0 1 IHAF COc1ncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)ccn4)s3)c2)cn1 34838227 DUYDPPVRCRDTFV-UHFFFAOYSA-N 447.524 3.646 0 1 IHAF CCNC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12 43059734 JPIVNFSAQUANEQ-SFHVURJKSA-N 449.554 3.583 0 1 IHAF CC1(C)Oc2cc(O)ccc2[C@@H]2C1=CCn1c(=O)n(-c3ccc(C(C)(C)C)cc3)c(=O)n12 72107074 NBWSQFJJGIGNEX-OAQYLSRUSA-N 433.508 3.504 0 1 IHAF O=C(Nc1ccc(-c2ccnc3nc[nH]c23)cc1)Nc1cccc(C(=O)N2CCOCC2)c1 73258746 UTAKVGKVXLTUNW-UHFFFAOYSA-N 442.479 3.741 0 1 IHAF O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C[C@@H]3CCCNC3)C2)c2ccccc21 82157920 VCFBUZYRXPVGQV-WXTAPIANSA-N 432.543 3.911 0 1 IHAF CCC[C@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196355 IEBWQSWMZUKJHF-ZDUSSCGKSA-N 426.483 3.806 0 1 IHAF O=C(NCCOc1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82211184 VIEKTZSAQVJVSC-FCHUYYIVSA-N 440.540 3.655 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@H]2O5 100982978 APFIBTMKZJWVHH-HIGMGNRKSA-N 427.585 3.634 0 1 IHAF CNc1nccc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)n1 103241238 PSYIFGNZPGLSFG-UHFFFAOYSA-N 449.417 3.992 0 1 IHAF Cc1cc(S(=O)(=O)n2cc(-c3ccco3)[nH]c2=O)ccc1NC(=O)Nc1ccccc1 169331076 SPKIGEWPVYEXIX-UHFFFAOYSA-N 438.465 3.626 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccnc4ncsc34)c2)c2cncnc21 169708025 WXGXNRWSVWQHID-UHFFFAOYSA-N 443.492 3.895 0 1 IHAF Nc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)O)cc4cc(Cl)ccc43)cc2o1 204906888 GNVBVBBILCLWPZ-UHFFFAOYSA-N 433.873 3.662 0 1 IHAF O=C([C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21)N1CCOCC1 221782834 JQVCRJIRZFBDEC-QFIPXVFZSA-N 446.572 3.975 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 299879085 KFEZYNQJULGGIU-FPGHNAPASA-N 446.551 3.907 0 1 IHAF O=C(O)c1cc(F)cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586945667 KFYZDSYWUPCZNU-UHFFFAOYSA-N 437.499 3.669 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(OC)c2[nH]1 586956361 HYXYZZBPBRKBKV-UHFFFAOYSA-N 435.505 3.999 0 1 IHAF COc1cc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2cn1 586964150 WOWYQRJDQTXATB-UHFFFAOYSA-N 428.905 3.751 0 1 IHAF Cc1c(Br)ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587202810 LOXWSVLENRLLIC-OAHLLOKOSA-N 432.274 3.556 0 1 IHAF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1 587231098 MJFNUILZYOUULJ-UHFFFAOYSA-N 438.538 3.820 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1nc3nonc3nc12 587587378 GIZIVPWULFQKIY-OSPHWJPCSA-N 436.383 3.604 0 1 IHAF CCOP(=O)(OCC)c1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962705838 FNPIFOPSQALNAI-PBHICJAKSA-N 431.347 3.906 0 1 IHAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC(CO)CC2)nc2ccc(OC)cc12 1772627027 SLQATEZWVYPFSB-QGHKNZBBSA-N 439.600 3.606 0 1 IHAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CO)nc3)cc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c1oc2cc3oc(=O)c(CCC(=O)N4CCN(C5=CC=C[CH]N5)CC4)c(C)c3cc2c1C 2356838327 BSSYWKJFZSJRGI-UHFFFAOYSA-N 446.527 3.704 0 1 IHAF COC[C@@H]1CCCN1C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@H]1C(C)C 2356844217 NSMDXNRMTMIXLP-TUFLPTIASA-N 427.593 3.978 0 1 IHAF COc1ccc(C(C)=O)cc1CN1C(=O)[C@H](Cc2ccccc2)ON=C1c1ncccc1C 61908724 UIBAYSUXWJNLQS-QHCPKHFHSA-N 443.503 3.933 0 3 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215402 UBWNEKHESAUIPO-CDNPAEQRSA-N 429.561 3.836 0 1 IHAF COc1ccc(C[C@]2(CCC(=O)N[C@@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1 12038235 USILLDBDRMQUIP-SIBVEZHUSA-N 433.552 3.826 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@H](CN)CCC4)C(=O)NC2=O)c2ccccc21 13861113 GTZDQDMUHJQKAS-INIZCTEOSA-N 438.531 3.611 0 1 IHAF CC1(C)[C@@H](N2CCN([C@@H]3Oc4ccccc4[C@H](O)C3(C)C)CC2)Oc2ccccc2[C@H]1O 19372054 ZSJUBUVTEVETSJ-NVPYSNMXSA-N 438.568 3.561 0 1 IHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@@H]12 25208646 HKDYVGNGBNGKRJ-CBPXPLCBSA-N 449.532 3.910 0 1 IHAF biogenic Cc1cccc(Nc2nc(NCCc3ccc(O)c(Br)c3)ncc2C(N)=O)c1 28641559 BEYSJWHOIRFZRJ-UHFFFAOYSA-N 442.317 3.750 0 1 IHAF O=C(O)C1CCC(NC(=O)[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C(=O)O)CC1 29406838 OARONOATNPAMKW-NULCOVKLSA-N 437.536 3.939 0 1 IHAF Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C 40866583 YLRRTJLWOJHWFB-UHFFFAOYSA-N 443.502 3.543 0 1 IHAF O=C1Nc2ccc(-n3cccn3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45322229 ICHVHNPEPHNIGJ-LJQANCHMSA-N 434.349 3.761 0 1 IHAF Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1 96269646 FMHBWTDRUBUIMR-UHFFFAOYSA-N 436.541 3.749 0 1 IHAF CCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 96273320 VSIHRKWPBRVRCW-UHFFFAOYSA-N 426.421 3.659 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2N3)cc1 100101770 QEHZIRZBAKLJTH-FIDNPTQWSA-N 438.524 3.630 0 1 IHAF COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)CC1 100640530 KEUAPJHQRRDFET-MHECFPHRSA-N 429.582 3.781 0 1 IHAF COC(=O)c1nc2n(n1)[C@@H](c1ccc(OC)cc1)/C(=C(\O)OC1CCCCC1)C(C)=N2 103938916 JMHSBDONULKAOH-ONZPZFSWSA-N 426.473 3.888 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](O)(CO)CO2 118937109 LAJZFNUUUUJYJR-UWPVHBMLSA-N 446.628 3.801 0 1 IHAF endogenous,in-man Cc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 146961549 JJSWXDOYYGJHPA-UHFFFAOYSA-N 444.539 3.848 0 1 IHAF O=S(=O)(NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCC1)CC2)c1ccccn1 199682782 ROJFAOIYWJTGGZ-LOSJGSFVSA-N 447.604 3.907 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)CC3)cc2F)cn1 212121761 NEFBONSTQMAVPK-UHFFFAOYSA-N 448.470 3.952 0 1 IHAF Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(N3CCC[C@H]3C)n2)n1 223519769 VSEPXHQMORYPHE-ZTFGCOKTSA-N 428.544 3.821 0 1 IHAF CCN1CCN(CCCOc2ccc(N=c3c(C(=O)O)c[nH]c4ccccc34)cc2)CC1 473147596 FSPXQXFCDSPPRX-UHFFFAOYSA-N 434.540 3.505 0 1 IHAF O=C(N[C@H](CCC(=O)N1CCCCCCC1)C(=O)O)c1csc(-c2ccccc2)n1 473151207 ODGDONKEBHKSCO-QGZVFWFLSA-N 429.542 3.566 0 1 IHAF CC1=C(c2ccc3nc(CCc4nnc(-c5ccc(Cl)cc5)o4)[nH]c3c2)NNC(=O)C1 587077574 WUHQHENOZIKPSW-UHFFFAOYSA-N 434.887 3.807 0 1 IHAF CC[C@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587531580 KFPCPXWRDJAIIN-HSZRJFAPSA-N 430.570 3.694 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587776171 BJNZPRQNFHCBHB-CWKPULSASA-N 445.288 3.926 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587834200 JULLMLWBOVFVQJ-GIPWTMENSA-N 436.277 3.658 0 1 IHAF COC(=O)[C@@H]1C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963170770 ANGXPUZBGSVBOG-RAJNIJHNSA-N 439.817 3.862 0 1 IHAF O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nccc2ccccc12 1772575249 RFEISLVQTOTGKD-UHFFFAOYSA-N 428.496 3.786 0 1 IHAF COc1ccc(CN2CCC(C(=O)NC(C)(C)C)CC2)cc1NC(=O)c1cncc(C)c1 1772576291 GIRMBAJMGXQJKI-UHFFFAOYSA-N 438.572 3.778 0 1 IHAF O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4cccnc4)ccc3n2c1 1857605453 RGDPEICYLOJXSF-DEOSSOPVSA-N 426.520 3.891 0 1 IHAF COc1ccc([C@H]2[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC 3661024 HHGIZIQTSMFYJE-PKTZIBPZSA-N 431.492 3.956 0 3 IHAF CCOC(=O)C[C@H]1c2ccc(C(F)(F)F)cc2S(=O)(=O)N1c1cccc(OC)c1 12478484 YGAMKHBUENIEQN-INIZCTEOSA-N 429.416 3.917 0 3 IHAF Cc1ccc(C)c(CC(=O)N2CCC[C@@H](c3cc(C(=O)NCc4cccnc4)no3)C2)c1 61895813 FXPKZGMSCWEZLK-HXUWFJFHSA-N 432.524 3.565 0 3 IHAF COc1cc([C@H]2Oc3c(c(O)cc4oc(-c5ccccc5)cc(=O)c34)O[C@@H]2CO)ccc1O 5833619 ULRIJTFKMHYWQE-FYYLOGMGSA-N 448.427 3.753 0 1 IHAF C[C@H](NC(=O)CN1C(=O)c2ccccc2Sc2ncccc21)c1ccc2c(c1)OCCO2 9114947 YDIUBRYVOJBFNZ-HNNXBMFYSA-N 447.516 3.842 0 1 IHAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccccc3)C2)c(OC)c1 40873753 OGIIUXYZHMCPAB-QFIPXVFZSA-N 437.521 3.707 0 1 IHAF COc1ccc(-c2nc3ncc(Br)c(N4CCN(CC5CC5)CC4)c3[nH]2)cc1 49034968 SJSGETNZEOIGHE-UHFFFAOYSA-N 442.361 3.928 0 1 IHAF COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)C(C)C)n2)C2CCCC2)cc1 66101085 AEDDFKRHXDAVJV-UHFFFAOYSA-N 437.587 3.880 0 1 IHAF FC1(F)CC[C@@H](Nc2nc(N[C@@H]3CCOC3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 223150722 HBTPVNIAECEEFE-GHMZBOCLSA-N 430.381 3.753 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639037 UXRPJOLTEOYLAV-NDGTWNFTSA-N 443.543 3.823 0 1 IHAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NC(=O)Nc1ccc(F)cc1F 299832716 QTOFQMJDWYBGNU-UHFFFAOYSA-N 437.410 3.908 0 1 IHAF O=C1COc2cc3[nH]c(CSc4nnc(C5CC5)n4Cc4ccccc4)nc3cc2N1 586965941 AFFBIMRPHDXBIR-UHFFFAOYSA-N 432.509 3.703 0 1 IHAF CC1=C(c2ccc3nc(-c4cccc(OCn5cc(Cl)cn5)c4)[nH]c3c2)NNC(=O)C1 587081582 CSYWZASKZGBVII-UHFFFAOYSA-N 434.887 3.872 0 1 IHAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1cccc(C(F)(F)F)c1 587649408 ISOHHUHFFCLKJZ-UHFFFAOYSA-N 439.411 3.998 0 1 IHAF COc1cc(OC)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1OC 587660637 QUMYTAMMNUMYKR-UHFFFAOYSA-N 434.423 3.917 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587738660 BWXHXRMHTXQBID-ZSEKCTLFSA-N 435.337 3.853 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587839747 IGOAVDMBYXWZDC-BLVKFPJESA-N 441.366 3.636 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nnc(N)s2)(C2CC2)N1 587854664 RUCRLXYQYRDKMS-VPTHRUTESA-N 429.384 3.954 0 1 IHAF O=C(O)C[C@H](C(=O)O)c1cc(O)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1O 587944824 IOEQKSVWRLNUFS-KRWDZBQOSA-N 441.411 3.952 0 1 IHAF CO[C@@]12C=C[C@]34C[C@]1(C)[C@@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 1911570352 RGJHUVJQGAAZLK-BZGZDSDCSA-N 428.576 3.955 0 1 IHAF O=C1[C@H]2C[C@@H](CN2S(=O)(=O)Cc2ccccc2)Oc2ccccc2N1Cc1ccccc1 2356301847 GSQZLMQRAORWFP-JTHBVZDNSA-N 448.544 3.585 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@@]1(C)CO 2356651803 CNJIHLWSBQPFHP-LKLXBWKRSA-N 430.677 3.683 0 1 IHAF CN1CCN(C(=O)c2cc(COc3cccc4cnccc34)on2)[C@@H](c2ccccc2)C1 20918380 CWPJKQJXBKEVTD-HSZRJFAPSA-N 428.492 3.931 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1 20940973 GBXLSQOHYDWASA-UHFFFAOYSA-N 426.423 3.599 0 1 IHAF O=C(Nc1cccc(OCCCN2CCOCC2)c1)[C@@H](O)CC12CC3CC(CC(C3)C1)C2 40862840 KOLANRYOTHLHJT-KENPWYROSA-N 442.600 3.694 0 1 IHAF CC(=O)N1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C/CC/C(C)=C\C(=O)O2)O1 40949897 LNEREMNREKXZQC-WGCROSPNSA-N 437.558 3.562 0 1 IHAF COc1cc2nc(N3CCC(O)CC3)nc(NCc3ccccc3Cl)c2cc1OC 82131422 AGGKQVALVQOWDK-UHFFFAOYSA-N 428.920 3.874 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1 82211695 KLSHAWUPEVZOJK-SADOCUOBSA-N 428.573 3.714 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691088 CBWRNOSECAFSLQ-FGSXEWAUSA-N 433.593 3.641 0 1 IHAF Cc1noc(CC[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1 101693222 AITZPAZXUJQGAT-CALCHBBNSA-N 448.527 3.696 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C(C)(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@]3(C)[C@@H]1O 196587339 GWIHCVOQQVSWBT-ILSJJAGGSA-N 432.557 3.621 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCCF)[C@@H](c1ccc(I)cc1)C2 253825372 ZGXAYJRDGRNZLT-YVSFHVDLSA-N 431.289 3.760 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@@H]1C2 257631298 XTSSAALSNSPVIH-CDUXPMJMSA-N 428.525 3.904 0 1 IHAF endogenous,in-man CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@H]21 473152384 TUXQJCGZSSXZQA-BAHGYDIPSA-N 434.559 3.928 0 1 IHAF CCCCS(=O)(=O)N[C@H](c1nc2cccc(I)c2[nH]1)C(C)C 586932586 HLJUOHMNECKIIY-ZDUSSCGKSA-N 435.331 3.584 0 1 IHAF CCS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587017050 HAOXRQAYZNQNFW-UHFFFAOYSA-N 441.534 3.842 0 1 IHAF CC1=C[C@]2(CC(=O)N1CCCC(=O)O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342197 MCRRKFYMMBVDRD-ISKFKSNPSA-N 439.439 3.630 0 1 IHAF CCOC(=O)C(=O)Nc1ccccc1[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587388078 VMXTXXXOIFPDAQ-SANMLTNESA-N 444.487 3.988 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(C)n[nH]c3C)c(=O)c3ccccc23)c(O)c1 587666530 CPQIEKLZLITAKA-UHFFFAOYSA-N 431.496 3.644 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccnc3OC)c(=O)c3ccccc23)c(O)c1 587666842 GAWLASRIYOYKSQ-UHFFFAOYSA-N 444.491 3.707 0 1 IHAF CCOc1ccc(-c2nn(-c3ccccc3C(N)=O)c(=O)c3ccccc23)cc1OCC 587668459 BYZMNFDDGKXAFZ-UHFFFAOYSA-N 429.476 3.949 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587730679 XMDZZONCHZTXAF-BIBXISHDSA-N 438.268 3.903 0 1 IHAF Cc1c(C(=O)CSCCNC(=O)c2ccc3ccccc3c2)[n+](=O)c2ccccc2n1O 653838526 PHHMKEPFJHYIQN-UHFFFAOYSA-O 448.524 3.601 0 1 IHAF O=S1(=O)C[C@]2(c3cc(Cl)ccc3O1)c1cccc(F)c1CCN2[C@@H]1CCSC1 962710330 LPDGKHICIRZCPS-JLTOFOAXSA-N 439.961 3.809 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@@H](NC[C@@H]1CCCO1)CC3 1772582569 UHVQPDPLEWEREQ-OALUTQOASA-N 446.576 3.680 0 1 IHAF COc1ccc(-c2nnc3n(-c4ccccc4)c(=O)c4cnn(-c5ccccc5)c4n23)cc1 1772612938 YYDGCCUQJWAUGZ-UHFFFAOYSA-N 434.459 3.895 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(Cl)c4Cl)C3)n2)c1 1772623072 NTLDGPJJLFCXGV-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF CCOC(=O)c1c(C)oc2cc(OC)c(OCc3cccc(OS(=O)(=O)O)c3)cc12 1857541320 SXIOPHGKUQOKBD-UHFFFAOYSA-N 436.438 3.687 0 1 IHAF C[C@H](N=c1[nH]c(-c2cccc(C(F)(F)F)n2)nc(=N[C@H](C)C2CC2)[nH]1)c1ccccn1 1857656856 PVBOMIYGGWSXIY-OLZOCXBDSA-N 429.450 3.575 0 1 IHAF CC(C)(O)[C@]12C[C@H](O)[C@@](C)(O1)[C@@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356418536 LRLJCPANENGVFI-VXDSYKCDSA-N 446.628 3.942 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@@H]3C=C(CO)[C@@]12O 2356439345 NSKSXJALDJPPSI-ILJYVYKSSA-N 436.932 3.711 0 1 IHAF CC1(C)C[C@@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 2356856617 SBXUMZIMIVQSNT-JQOLTRQRSA-N 432.605 3.600 0 1 IHAF CC(=O)N(c1c(C)n(C)n(-c2ccccc2)c1=O)C1(C(=O)NC2CCCC2)CCCCC1 2494363 ZTGQUXLCGNRDHZ-UHFFFAOYSA-N 438.572 3.599 0 3 IHAF O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 36388430 PHXDEYBFLUAFAT-UHFFFAOYSA-N 429.856 3.786 0 3 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2[nH]ccc2c1 13476858 AKXFJELFVNHRRF-QFIPXVFZSA-N 427.460 3.846 0 1 IHAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC 13761467 KFPPISQYQPSBMX-AREMUKBSSA-N 446.455 3.831 0 1 IHAF COc1ccc(OC)c(CN2CCc3nc(Nc4ccc(OC)cc4OC)ncc3C2)c1 15778943 LDPDEVCMRJDQHS-UHFFFAOYSA-N 436.512 3.813 0 1 IHAF Cc1c(CCO)sc[n+]1CCCCCCCCCC[n+]1csc(CCO)c1C 28522060 WDZAIICOYAXNGT-UHFFFAOYSA-N 426.692 3.892 0 1 IHAF CN(C)CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21 28525943 HOJDJMCNIIMTBO-UHFFFAOYSA-N 447.564 3.693 0 1 IHAF O=P(O)(O)C(O)(CCc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O 35049974 DJYAZHMYLDQUNL-UHFFFAOYSA-N 448.348 3.955 0 1 IHAF Cc1cc(C)n(C(=O)CO[C@@H](Cn2nnc(-c3ccccc3)n2)c2ccc(Cl)cc2)n1 40899028 JVOCGVLUDQGWKQ-FQEVSTJZSA-N 436.903 3.905 0 1 IHAF c1ccc2c(c1)CCC1(CCN(c3ccc(-c4nnc(Cc5ccncc5)o4)nn3)CC1)O2 64448191 ZSJICZMNRMEJDA-UHFFFAOYSA-N 440.507 3.877 0 1 IHAF Cc1nc(C)c(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)s1 73140459 BIZYCHPTCHHJOA-UHFFFAOYSA-N 437.616 3.839 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82069209 XEWVXEAFYXIAMN-FCHUYYIVSA-N 447.535 3.629 0 1 IHAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCc3cccc(F)c3)ncnc21 82181509 OUAODBBXQHYKOT-UHFFFAOYSA-N 434.475 3.850 0 1 IHAF O=C(c1cc(=O)c2c(OCc3ccccc3)cccc2o1)N1CCN(c2ccccn2)CC1 84603832 JEPIMQUQAULPCJ-UHFFFAOYSA-N 441.487 3.729 0 1 IHAF CCCC[C@H](C)C(=O)N[C@@H](C(=O)N1C(=O)C(C)=C(OC)[C@H]1Cc1ccccc1)C(C)C 86033443 HMXDFLALTRZBII-IOMROCGXSA-N 428.573 3.854 0 1 IHAF biogenic N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](CCF)[C@H]3[C@@H]3CCCN32)cc1 96941639 GDBJMSYBFCDSOT-NQQQLTFYSA-N 438.522 3.632 0 1 IHAF C#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCN(C(=O)C=C)CC4)cc23)c1 140996924 NZTAWHXIUHYNQI-UHFFFAOYSA-N 428.492 3.919 0 1 IHAF Cc1c(CCN2CCN(C[C@@H](C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O 147907356 VXYCOZOZNNSDOG-QGZVFWFLSA-N 448.563 3.608 0 1 IHAF CC(=O)O[C@@H]1O[C@@H]2OC(=O)C[C@]2(OC(C)=O)[C@@H]1[C@]12CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2 166766212 MAYXMYWWDBPRIM-JQBDDDRGSA-N 434.529 3.730 0 1 IHAF O=C(NC1[C@H]2CNC[C@H]12)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710665 MSHYDRNEKHAANT-FHWLQOOXSA-N 433.533 3.949 0 1 IHAF CCOC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1 587101068 CAFYEQIMPYDAGO-BTYIYWSLSA-N 449.528 3.836 0 1 IHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515578 VGSMPZSPZZXQLR-GBXCKJPGSA-N 429.513 3.842 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2cncn2)(c2ccc(F)cc2F)N1 587726774 ZUKMIOIJNJUTNN-NSPYISDASA-N 437.263 3.936 0 1 IHAF c1ccc(N2CCN3[C@@H](Cc4ccccc4[C@@H]3c3cnc(N4CCOCC4)s3)C2)cc1 962645919 YURVILOXMQRDGM-XUZZJYLKSA-N 432.593 3.816 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCn2cnnc2C1 1772640256 IVZLGJFBJURWSD-UHFFFAOYSA-N 440.385 3.688 0 1 IHAF COC(=O)C1CCC(n2nc(Oc3cc(C(F)(F)F)ccn3)c3c(N)ncnc32)CC1 1911583060 STOJLWABKFKKDH-UHFFFAOYSA-N 436.394 3.519 0 1 IHAF CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C2=C[C@H]1O 2356340235 KIGDQFBCIVWTLT-GETSSLPYSA-N 437.580 3.749 0 1 IHAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]12 2356696278 RUABDWHGFBIFOR-LIBRPDMISA-N 433.589 3.638 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2COCCN2C(=O)c2ccc3ccccc3c2)on1 205228262 GBENWHPXOLGRQP-QHCPKHFHSA-N 441.487 3.972 0 3 IHAF COc1ccnc(C(=O)Nc2c(F)cccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1 13587611 STILDWUGEWYVOG-UHFFFAOYSA-N 426.356 3.670 0 1 IHAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC 26016596 MNFXHOXNYLMXRT-FQEVSTJZSA-N 439.556 3.789 0 1 IHAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCCCN1CCCC1 82082316 NPDUDSIUBGBVHU-LJQANCHMSA-N 449.020 3.820 0 1 IHAF COc1ccc(CCNc2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)cc1 82125028 JITQJFKRUYIRAS-SFHVURJKSA-N 438.528 3.901 0 1 IHAF CCNC(=O)OCc1c(COC(=O)NCC)c2n(c1C)Cc1c(c3ccccc3n1C)C2 95588724 MNSJGJZRBGCVHQ-UHFFFAOYSA-N 438.528 3.733 0 1 IHAF O=c1cc(OCc2ccc(F)cn2)ccn1-c1ccc2c3c([nH]c2c1)C[C@@H]1CCCN1C3 113109235 PROANKPZNHZDHE-SFHVURJKSA-N 430.483 3.952 0 1 IHAF COc1cccc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 148495745 VSHFJDFDEHUHMG-JTSKRJEESA-N 425.558 3.543 0 1 IHAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@]3(C)CC[C@H]21 255281963 XVZCIUKHFNVGBK-TXTVULGPSA-N 428.569 3.933 0 1 IHAF CC(=O)Nc1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)n(C)n2)c1 299857672 OSZHSVICFXXLPV-OAQYLSRUSA-N 433.512 3.573 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc([C@H](N)N=O)cc2[nH]1 586935843 JAQQIVHZIFDXOE-QFBILLFUSA-N 447.586 3.676 0 1 IHAF COc1cncc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c12 586968982 RPLFZJMDHUDROS-OKILXGFUSA-N 436.541 3.816 0 1 IHAF CS(=O)(=O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985698 ZXGCZVBJTRUDBC-SFHVURJKSA-N 434.359 3.914 0 1 IHAF COC(=O)c1cccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587579488 OAJUVQODFIUKKF-BWKNWUBXSA-N 447.443 3.928 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587810388 XALXJXPQOWGTFQ-CFMSYZGJSA-N 438.293 3.856 0 1 IHAF O=C(CSc1nnc(-c2cccs2)c(O)n1)N1CCc2cc(Br)ccc21 958032086 DCICQLOLWAMMRK-UHFFFAOYSA-N 449.355 3.750 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@@]12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962643214 POVBWMXDYZYNJY-RWCIVJTCSA-N 432.564 3.951 0 1 IHAF CCOc1ccc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1CN(C)C 962658576 DJQWOMNKSBJVKD-ZEQKJWHPSA-N 433.552 3.883 0 1 IHAF COc1cccc(NC(=O)C[C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1 962661989 IQZRSJUBYJIZDD-RPBOFIJWSA-N 433.508 3.586 0 1 IHAF COc1ccc(Br)nc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675551 XDORWJOTPBKVHG-WIYYLYMNSA-N 442.313 3.589 0 1 IHAF COc1cccc2c1N(C)C=C(C(=O)O)[C@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962696524 FVTWMQMEDGPVRD-OWJWWREXSA-N 440.540 3.860 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(=O)[C@@H](c2ccccc2O)Oc2ccccc21 963604657 DSZPNQSEOYMJEV-IAVPUSHASA-N 431.488 3.890 0 1 IHAF COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1CCOCC1 1857587430 HKHKRIKFBWMTHK-UYRXBGFRSA-N 428.916 3.942 0 1 IHAF CCn1c([C@](O)(c2ccccc2)c2ccc3cnn(C)c3c2)nc2ccc(C(=O)NC)cc21 1857621469 RMDLYQSPQRUGGQ-SANMLTNESA-N 439.519 3.587 0 1 IHAF CCOc1ccc(C(=O)N2[C@H](C)CN(C(=O)c3ccc(OC)cc3F)C[C@H]2C)c(F)c1 1911582465 BAMXKJKQDZCLNC-HUUCEWRRSA-N 432.467 3.747 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@]1(Cc2cc[nH]c(=N)c2)Cc2cc3ccc(=O)oc3cc2O1 2356297468 UUMMQCDWIHURSO-VWLOTQADSA-N 434.492 3.805 0 1 IHAF CC[C@H](COC(C)=O)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@@H](C)C[C@@H]1C 2356476629 HUJYPQDJLWLYGI-IXKHKNMKSA-N 443.540 3.971 0 1 IHAF C[C@@H]1[C@]2(CC[C@H](CO)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356503356 FIMRNQIXFDPESW-WBHRXQROSA-N 446.628 3.801 0 1 IHAF c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@@H]3OC[C@H]4n3cc(-c4ccccn4)nn3)cc2)cc1 2356870752 XUICJOTVRYBBCG-POTDNYQPSA-N 439.519 3.504 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCCC1)[C@H](c1ccccc1F)N(C)C2=O 4035254 MVMFYRVWXKOLJG-VXKWHMMOSA-N 426.488 3.766 0 3 IHAF COc1ccc(CNS(=O)(=O)/C=C/c2ccccc2CNC(=O)OC(C)(C)C)cc1 96020296 LTWPCCZMEPEFOY-BUHFOSPRSA-N 432.542 3.810 0 3 IHAF CC[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)OC)[C@H]21 2356414917 VMFMWORUCARLEW-CMHQUPSLSA-N 436.589 3.804 0 1 IHAF CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1 27647704 GBABKPSGHJLCTJ-WIYYLYMNSA-N 425.529 3.665 0 1 IHAF Cc1ncccc1N1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)N(C)C1=O 64527202 XBNBWKDHPVEZON-HNNXBMFYSA-N 426.826 3.619 0 1 IHAF CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCC3)cc2)cc1 38156543 OMSRTGADBRYHOJ-UHFFFAOYSA-N 437.569 3.981 0 1 IHAF CCCC[C@H](CC)CNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108738 HBPHGEOCKVHMIJ-XOWTYJCDSA-N 438.572 3.925 0 1 IHAF biogenic CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(Cl)c4)oc23)[C@H](O)C1 218586711 FLRKPLFPBHNFLM-UUHFFZMRSA-N 427.884 3.808 0 1 IHAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)NCc2ccco2)cs1 82071450 KDYBAGUNIWQZFW-QGZVFWFLSA-N 429.567 3.647 0 1 IHAF Nc1ccccc1CNC(=O)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1 82081710 LSVFWOOYWKDRLG-UHFFFAOYSA-N 432.505 3.845 0 1 IHAF C[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82083001 QLNLSPCGTZXVQC-LLVKDONJSA-N 439.415 3.736 0 1 IHAF CCCC1=C(C(=O)OCc2ccc(C(=O)N(C)C)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1 40466865 XNXJFHYOLZWECI-JOCHJYFZSA-N 435.524 3.848 0 1 IHAF Cc1ccc(B(OC(=O)c2ccc(C(=O)O)cn2)c2ccc(C)c(Cl)c2)cc1Cl 195152452 DTXCZSXAIRRKPU-UHFFFAOYSA-N 428.080 3.666 0 1 IHAF O=C1CN=C(n2cnc(C3CC3)c2)C=C2c3cccc(-c4ccc(F)nc4F)c3CCN12 149095730 NKPUWTADMNLUBA-UHFFFAOYSA-N 431.446 3.787 0 1 IHAF CCS(=O)(=O)c1ccc(Oc2cccc(CO)c2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146405731 UAHRULIEGJEKKJ-UHFFFAOYSA-N 438.505 3.612 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95690829 CBWRNOSECAFSLQ-SPEDKVCISA-N 433.593 3.641 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(O)nc3=O)O1)O2 261187983 YDAFNZGJRSJYNL-NEXQBSOMSA-N 448.412 3.958 0 1 IHAF CC(C)(C)[C@H]1CC[C@H](C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)CC1 299846151 VUABNZFMNCKUMC-VMXMFDLUSA-N 428.573 3.990 0 1 IHAF COc1ccc([C@@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cnc(O)cn2)cc1 299826433 OKQMLFBKCQXXFL-QFIPXVFZSA-N 448.523 3.940 0 1 IHAF Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1 299868799 SICGXIYTLNIGLG-NRFANRHFSA-N 430.487 3.929 0 1 IHAF CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1 653698635 QCTSXANCQCHPGP-UHFFFAOYSA-N 434.577 3.945 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1 587182381 JEGKRAOPTOXDNZ-UHFFFAOYSA-N 430.242 3.767 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587772587 ICBVLIPGHLBGNQ-ZUOKHONESA-N 433.321 3.883 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCC(=O)NC[C@@H]1CCCO1)CC2=O 587469523 IZINDNGSXYKNGY-QMHKHESXSA-N 439.508 3.725 0 1 IHAF CS(=O)(=O)c1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966783 ROVSYSMZOQFCHA-UHFFFAOYSA-N 439.566 3.776 0 1 IHAF CCOC(=O)C[C@]1(C(=O)OCC)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961750955 QKSMBGBIUSDYTP-XMMPIXPASA-N 446.544 3.550 0 1 IHAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1N1CCCC1)OCCO2 13456658 XAQOJSHIURWQDN-OALUTQOASA-N 427.372 3.754 0 1 IHAF COc1cc(C(N)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1 13740863 JVYDZVFRGFPGPM-UHFFFAOYSA-N 427.476 3.723 0 1 IHAF COc1cc(Br)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1OC 13820634 SZYKUFQJFLQMPU-UHFFFAOYSA-N 433.346 3.861 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 13826224 BIRGRRGPNNYMME-SFHVURJKSA-N 427.497 3.650 0 1 IHAF COc1ccc(C[C@@H]2CCCN(c3ncnc4cc(N5CCOCC5)ccc34)C2)cc1OC 205122156 KIGDLEKWEAUAKV-FQEVSTJZSA-N 448.567 3.943 0 1 IHAF CC(=O)c1c(OCC(=O)NS(=O)(=O)c2c(C)cc(C)cc2C)ccc2ccccc12 1857554616 UZLUVDVQVOQXCP-UHFFFAOYSA-N 425.506 3.852 0 1 IHAF C[C@@]12C(=O)N(Cc3cccc(C(F)(F)F)c3)CC(=O)N1CCc1c2[nH]c2ccc(F)cc12 2112101 VMQVXQNPNJFUEN-JOCHJYFZSA-N 445.416 3.968 0 1 IHAF biogenic CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C 4212207 PFOQUVBCDAJBSW-ORYQWCPZSA-N 449.592 3.793 0 1 IHAF CC(C)[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 26945669 DOTYNYOUUZXEMK-WPFOTENUSA-N 426.520 3.841 0 1 IHAF CC(=N)N1CC[C@@H](Oc2ccc([C@@H](Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1 28235524 FDKBUZKECUQYHR-DNQXCXABSA-N 444.535 3.985 0 1 IHAF CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@H]1CNCCO1 40918182 RVASAZVCHKJYMY-RTBURBONSA-N 439.293 3.798 0 1 IHAF in-vivo O=c1[nH]c2cccc(CN3CCN(C[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 45253067 JFISKFBDHYUNMB-MRXNPFEDSA-N 434.515 3.664 0 1 IHAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82071835 CNCLDOFZCOTEPG-GOSISDBHSA-N 449.642 3.621 0 1 IHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C 95690747 JELNQRUVVFGWSZ-YZZKKUAISA-N 445.604 3.641 0 1 IHAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccccc2F)cc1 100108468 NXJMFQMEORUICT-JKHIJQBDSA-N 426.488 3.760 0 1 IHAF C[C@H]([C@@H]1NC[C@H](C)C[C@H]1O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 118930763 SSDNUGHQUZHHEE-SIVQGYOGSA-N 432.693 3.938 0 1 IHAF COCCOCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1 165722753 ZGYLWBLLDXRZCT-UHFFFAOYSA-N 435.524 3.513 0 1 IHAF CC(C)(C)C(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707279 IEWIYGYAARPJGT-SFHVURJKSA-N 430.508 3.843 0 1 IHAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cn[nH]c1 207581588 DNKSHWRXGBIWBR-FCHUYYIVSA-N 431.471 3.996 0 1 IHAF CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O 207736441 ALUYFVDXAQXTKK-UHFFFAOYSA-N 434.514 3.514 0 1 IHAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@@H]3COc4ccccc43)c2)CC1 210693480 BEFFRMBGYHPHKZ-JOCHJYFZSA-N 435.568 3.928 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@@]5(C)[C@H]4CC[C@@]3(C)[C@H]1[C@@H]2C 255233582 MGMLBFBCDCPWIV-WOPLRLNFSA-N 446.628 3.944 0 1 IHAF CCN1C/C(=C\c2ccc(OC)cc2)C2=NN(C(N)=S)[C@H](c3ccc(OC)cc3)[C@@H]2C1 473135757 KJQAMVFGPHEOBU-UXVSBZDTSA-N 436.581 3.695 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1 587006597 IVEUQLOBQQNORT-UHFFFAOYSA-N 448.346 3.947 0 1 IHAF N[C@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C[C@@H]1c1ccccc1F 587157814 UDKLDDMPIKUNFD-ANRSDYALSA-N 426.087 3.964 0 1 IHAF N[C@@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C[C@@H]1c1ccccc1F 587157819 UDKLDDMPIKUNFD-GLEZIHRCSA-N 426.087 3.964 0 1 IHAF COc1ccc2c([C@]3(C(O)O)N[C@@H](C)Cc4ccc(F)c(Br)c43)cccc2c1 587812529 ZVBPSPQOAQHDTH-YTEVENLXSA-N 446.316 3.839 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](C2CCN(Cc3cccnc3)CC2)N1 962625490 CPRHZWSICLDJOP-PMACEKPBSA-N 435.446 3.532 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962697186 LRXFGVGSAKECMN-FOIQADDNSA-N 443.393 3.733 0 1 IHAF Cc1ccc2nc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cn2c1 1857553433 XQMURYGNTIIYKC-QHCPKHFHSA-N 438.531 3.739 0 1 IHAF CCC(=O)N1CCc2oc(-c3nc(Nc4ccc(N5CCOCC5)cc4)ncc3C)cc2C1 1857564001 XDKHOBQYXVWWCR-UHFFFAOYSA-N 447.539 3.920 0 1 IHAF CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1 1911571726 SHHNQVOPQPBWRC-LVZFUZTISA-N 438.372 3.879 0 1 IHAF CC1=C[C@H](CNC(=O)NCc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356440326 XDWWPMNXWIOXFG-VXNXHJTFSA-N 440.632 3.505 0 1 IHAF O=C(NCCCN1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 4436412 ZDIMPGUUXPFYAK-UHFFFAOYSA-N 436.549 3.530 0 3 IHAF Cc1ccc(S(=O)(=O)NCc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 95567841 KUHVDRLMODMHFI-UHFFFAOYSA-N 430.551 3.583 0 3 IHAF Cc1cccc(NC(=O)C2=CC3=N[C@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)c1 100489909 QRPSSYZGVIVQQI-KXBFYZLASA-N 444.413 3.841 0 3 IHAF CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@@H](O)C[C@@H](C)Cc2cc(O)cc(c2)NC1=O 2356341156 HPTSDSLSOBEPPP-HLQMBLOTSA-N 445.600 3.941 0 1 IHAF CC(C)CCNC(=O)CSc1nc2ccccc2c2nc(CCN3CCCCC3)nn12 2968878 VHUOPNXZUNHTDZ-UHFFFAOYSA-N 440.617 3.560 0 1 IHAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(Cl)cc4)cs3)[C@H](C)[C@H]12 3825027 DZOIRJPPPSPFBE-HFOBELJZSA-N 436.942 3.709 0 1 IHAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cccc2ccccc12 4040659 RGRNYZGLBPMQFL-PBXXJUDPSA-N 431.536 3.885 0 1 IHAF COc1ccc(-c2ccc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1OC 4093236 PJWWNLGVUDWUGA-UHFFFAOYSA-N 440.525 3.689 0 3 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102651 ULLPKOZNMAWTIP-JUNIGSPFSA-N 443.968 3.745 0 1 IHAF CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 100286753 RUQGZGZHRIUFER-SJORKVTESA-N 439.364 3.958 0 1 IHAF CCC[C@H]1COCCN1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103265304 BIKQMUIIBHYLFG-OKYOBFRVSA-N 426.561 3.578 0 1 IHAF CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@H]1[C@]1(C)[C@@H]2CO[C@@H]1CC(=O)C2(C)C 2356809353 AQFZUFYZQOXSAZ-ZAHWKORZSA-N 428.525 3.992 0 1 IHAF COc1ccccc1CNC(=O)[C@H]1C[C@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C 61711225 ZMYBKJCIHLGAGK-BPUDTRNYSA-N 426.520 3.890 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@H](O)[C@]21C 504694917 NILKEYZRQOIGIQ-DCSMYYRPSA-N 438.612 3.526 0 1 IHAF biogenic COC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71331850 UUSJYXOZYGQPOK-IFMALSPDSA-N 448.567 3.754 0 1 IHAF CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCCN1CCCC1 45258968 SVZINFYUFRYAEN-UHFFFAOYSA-N 438.553 3.936 0 1 IHAF CC(C)c1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)sc3c2)cc1 1911581485 BZNBCROCSPOFSA-UHFFFAOYSA-N 430.599 3.972 0 1 IHAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085107 RLSXPTLFOCGFDU-IBGZPJMESA-N 437.496 3.682 0 1 IHAF O=c1[nH]c2cnc(-n3cnc4ccc(Cl)cc43)nc2n1[C@@H]1CCOc2c(F)cccc21 49034051 FPMUSEUHKXRVCM-MRXNPFEDSA-N 436.834 3.623 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 95571987 RUVGZLLBYDXKFE-WPFOTENUSA-N 440.632 3.641 0 1 IHAF in-vitro C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O 95098766 IQDIERHFZVCNRZ-OKYQRNMKSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro O=C(Nc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664963 RMLKPFSGQRLKOY-SONWIMMPSA-N 445.494 3.696 0 1 IHAF CN[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 257427267 GNZZACMCPHTQQZ-YFTZFHNASA-N 432.693 3.929 0 1 IHAF CNc1cc(N2C(=O)c3c(c(C)nn3C3CC3)[C@@H]2c2ccc(Cl)cc2)nn2c(C)nnc12 261190439 YXHZTVCEXBXXJR-IBGZPJMESA-N 448.918 3.717 0 1 IHAF COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(CC(=O)O)c2)cc1OC 299854741 AITMJUNFGLVIAK-UHFFFAOYSA-N 434.448 3.836 0 1 IHAF COCCNc1ncc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1 653661722 FUJJLTFFZUJRAF-INIZCTEOSA-N 448.523 3.903 0 1 IHAF CCOC(=O)[C@]1(c2cccnc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332852 DTBBOSJUCUXWFR-WMZHIEFXSA-N 425.387 3.883 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN1CCC(N(C)C)CC1)(c1c[nH]c3ccccc13)O2 587397342 ZWSJSGZDEMPVOP-AREMUKBSSA-N 432.568 3.945 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC4=NS(=O)(=O)c5ccccc54)cc1)[C@@H](C2)C3=O 587449253 BYROJCGPEBJAMW-MBSDFSHPSA-N 447.468 3.712 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1cc(I)c(C)n1)CC2=O 587468519 JAIBLNIVWQXCIE-GOSISDBHSA-N 440.281 3.878 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587772378 VHWFOMMYYAOTSM-FFZMELSVSA-N 431.305 3.548 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C 587488588 QHDWJPSZYKWDBZ-UDQIJZATSA-N 445.512 3.620 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341362 WJBOGFRTHKRRDM-DVECYGJZSA-N 441.455 3.649 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 586945007 BCXMBHRHYDUQGU-LLVKDONJSA-N 441.340 3.697 0 1 IHAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)CCC(C)(C)O3)C2CCC2)cc1OC 1772640924 ILYWWMAGXVZXFA-UHFFFAOYSA-N 446.569 3.946 0 1 IHAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccccc2)n1 13527751 FSHMKQSLAPAUNB-UHFFFAOYSA-N 432.505 3.747 0 1 IHAF NC(=O)c1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 13586564 CUNIRIUQESLLLU-DEOSSOPVSA-N 448.611 3.662 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCCO1 169697219 QRDDKCATKOBJNH-NOXFTYBFSA-N 428.573 3.839 0 1 IHAF O=C(CCC(F)(F)F)N1CC[C@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166539526 SCJCNTNQRFZBIM-IBGZPJMESA-N 448.445 3.952 0 1 IHAF CC(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cn2)c1=O 200525495 YBSHZIGUKUOWCU-UHFFFAOYSA-N 439.825 3.845 0 1 IHAF CN(c1ncc(F)cn1)[C@@H]1CCc2c(CC(=O)O)c3cc(OC(F)(F)F)ccc3n2C1 203541270 FUSCEXLXJSZISK-GFCCVEGCSA-N 438.381 3.547 0 1 IHAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5ccccn5)o4)c(O)c3c2)cc1 1857563750 ISACSWQWLMGCER-UHFFFAOYSA-N 445.460 3.518 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCC(C)(C)CO 772308 QTUXAPJVUPXCIF-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 8681827 SHZIIRHXBSCNRY-DMMLDBPNSA-N 442.464 3.604 0 1 IHAF C[C@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 10450465 PCISVEMVVYDQKP-LLVKDONJSA-N 432.723 3.767 0 1 IHAF CCSc1nc2c(n1Cc1ccc(OC)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12 28755941 CEOJGOKUKQPMGH-SJORKVTESA-N 425.558 3.625 0 1 IHAF COc1c(N2CCC(N3CCCCC3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 29123088 MAUYNFLLHKCBAA-UHFFFAOYSA-N 443.519 3.637 0 1 IHAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCCCc3ccccc3)c2cc1OC 82131327 XPJZQFNKEQUWFB-IBGZPJMESA-N 436.556 3.900 0 1 IHAF Cn1nc(-c2ccccc2)c2c3c(c(=O)[nH]c21)CN(C(=O)COc1ccc(Cl)cc1)CC3 82196119 KTUBMHYQMVYZFL-UHFFFAOYSA-N 448.910 3.546 0 1 IHAF CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)=C(O)[C@@H]1Cc1ccccc1 96314034 ZWSXVQQMDSSWGP-SFHVURJKSA-N 439.537 3.511 0 1 IHAF COC[C@H](C)NC(=O)c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1 139693437 WUZMKWIDQCWYBQ-HNNXBMFYSA-N 430.464 3.746 0 1 IHAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(C3CCCC3)n2)cc1OC(F)(F)F 148069440 LGBCLCWWJOTPLP-IGOJGBNBSA-N 449.477 3.585 0 1 IHAF CCC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 169329068 DZJLMTIXWHDNNV-HNNXBMFYSA-N 447.915 3.915 0 1 IHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 169368787 RLAZFIRTXSVDJS-KEYSHBLASA-N 443.712 3.984 0 1 IHAF Cc1nnc2c(NC(C)C)nc(-c3nc4ccc(N(C)C)cc4n3Cc3ccccn3)cn12 209401045 WUJOUMVRCGTKNK-UHFFFAOYSA-N 441.543 3.779 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(C(F)(F)F)cc1F 221674732 PEBYCAUAWFUTMN-ATEUNZGCSA-N 432.349 3.653 0 1 IHAF CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1 223870268 IBQPJQVHTHHEHN-VWLOTQADSA-N 447.466 3.997 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(OC)cc(C)c4N)[nH]c3c2)cc1 587249683 PWRSRMYFZGGJKC-UHFFFAOYSA-N 438.509 3.939 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCCO3)(c1ccccc1C(=O)O)O2 587407952 JWFTZGFFXXBINM-RUZDIDTESA-N 431.444 3.956 0 1 IHAF COC(=O)c1cc(C=O)n2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cccc12 587588808 SJYVURUKHNNBAW-XUZZJYLKSA-N 443.411 3.947 0 1 IHAF CCCCS[C@@H]1NC(=O)[C@@H]2[C@@H](N=C3CCCC(O)=C3[C@H]2c2ccc(O)c(OCC)c2)N1 618016639 PTSIBLSZPQHRDT-ANZJIFDASA-N 445.585 3.804 0 1 IHAF C[C@]1(c2cc(F)nc(N3CCCC3)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700148 FUVUZIMWJOOQJC-OXJNMPFZSA-N 441.400 3.841 0 1 IHAF CN1C(=O)C[C@H]2CN[C@@]3(c4ccccc4C(=O)c4c3ccc(N)c4Cl)c3cccc1c32 963022758 HNCWZWHTQVCTTQ-CANCMXDXSA-N 429.907 3.812 0 1 IHAF Fc1ccccc1N1CCN(Cn2nc(-c3ccc4c(c3)OCCO4)oc2=S)CC1 1772656794 XMHSNWIEHQLDRE-UHFFFAOYSA-N 428.489 3.563 0 1 IHAF COc1ccc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)c(OC)c1OC 1857552549 MBLIWNOQOORVBT-IYRBNZDQSA-N 426.557 3.591 0 1 IHAF COc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCN4CCOCC4)c3c2)cc1 1857562803 HOHLTWPTYNTYRD-UHFFFAOYSA-N 445.523 3.517 0 1 IHAF O=C(c1ccc(C2COC2)cc1)N1CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1 1857570408 VYLRDNIJMLINCD-SANMLTNESA-N 440.543 3.896 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 769434 XOAFWDATDIDAKC-ZFGLAFRWSA-N 446.954 3.703 0 1 IHAF COC(=O)COc1cc2ccccc2c2c1c(C(=O)C(N)=O)c(C)n2CC1CCCCC1 1553105 XBGAQWNONZFFFA-UHFFFAOYSA-N 436.508 3.903 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080738 LFXZIOOPHHWIRB-XDCJIHQESA-N 446.954 3.703 0 1 IHAF Cc1nnc(N2CCC[C@H](C(=O)NCc3ccccc3)C2)c2nn(-c3ccccc3)c(C)c12 8594612 LJUDZHDNMYJPJU-NRFANRHFSA-N 440.551 3.965 0 1 IHAF CCCCC[C@@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26568720 SYZJEOIBDYXQLR-FQEVSTJZSA-N 437.540 3.972 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(OC)c(C)c2)[C@@H]1Oc1ccc(C(=O)O)cc1 27207929 PCDDSTJWDASXOH-JOCHJYFZSA-N 440.496 3.965 0 1 IHAF O=C(N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1 28822875 PVHIDGNAYYCPOX-YADHBBJMSA-N 449.938 3.962 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 29564345 UEWRHTSERXIBRC-UHFFFAOYSA-N 445.926 3.801 0 1 IHAF COc1ccc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 45284747 NLZUDFLVRUSRKX-NRFANRHFSA-N 441.534 3.670 0 1 IHAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)no1)C(=O)O 68199426 ORBBNBIJRYABHX-IBGZPJMESA-N 440.431 3.964 0 1 IHAF CC(C)c1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72176716 UODDXSUBEHWVAP-BAGYTPMASA-N 432.524 3.846 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@@H]2CCCN2C)co1 82069233 ZQNGGUHIOXLZSB-RBBKRZOGSA-N 447.535 3.629 0 1 IHAF COc1cccc(OC)c1-c1cnnc(N(CCCO)Cc2nc3ccccc3s2)n1 95583356 IRDZISPGMOBNKM-UHFFFAOYSA-N 437.525 3.555 0 1 IHAF Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1 103252122 OCDCTMROVJZCQS-FBHSLPMESA-N 448.592 3.912 0 1 IHAF CC(C)c1ccc(-c2csc(NC(=O)Cc3cccc4c3c(=O)n(C)c(=O)n4C)n2)cc1 117152004 RVMLSWRWPJDAMD-UHFFFAOYSA-N 448.548 3.665 0 1 IHAF C[C@H]1CN[C@H](C)CN1c1ccncc1Nc1ncc2ccc(-c3c(F)cccc3F)nn12 142969119 JCHKNLLUGJTBFB-CABCVRRESA-N 435.482 4.000 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169344095 VIHWKPLDJKOFHT-RQDIJNAHSA-N 447.506 3.659 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)ccc1[S@@](C)(=N)=O 169694345 GJVPWZGJUOVEBA-JJPWZELDSA-N 428.356 3.508 0 1 IHAF CN1CCN(c2nc(Cl)cc(NCCNc3ccnc4cc(Cl)ccc34)n2)CC1 204931497 XNKVSOWLPWBJTQ-UHFFFAOYSA-N 432.359 3.607 0 1 IHAF C[C@@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F 212172844 MMJYJAOZVYCUHZ-LLVKDONJSA-N 440.422 3.761 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3(C)COC3)c2n1 223685877 VWDURXWOLFFCJS-UHFFFAOYSA-N 431.500 3.626 0 1 IHAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O)c2O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 238749159 HCVVKZIIXYOYAP-OYSACFKTSA-N 434.573 3.882 0 1 IHAF Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12 261182330 WJBORESNOZXYHR-SHTZXODSSA-N 441.557 3.959 0 1 IHAF O=C(OCC1CCN(C[C@@H]2CC[C@@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299822708 BDEZLCMWCGXDMA-RTBURBONSA-N 440.540 3.794 0 1 IHAF COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OC[C@@H]1CNCCO1 299824314 JCAIMASKEGZJGC-HNNXBMFYSA-N 445.317 3.512 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@H](O)CC 299877924 ICHGKGRHXBAENI-WHIIXXIBSA-N 434.895 3.857 0 1 IHAF Cc1ccc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2n1 586978177 MTLWMJVVDZQKFK-NSHDSACASA-N 426.112 3.739 0 1 IHAF COC(=O)C1([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)CC(OC)(OC)C1 587352107 NUYHFMHPXZYHEI-KNQAVFIVSA-N 444.455 3.591 0 1 IHAF CCOC(=O)COc1c(Br)cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414936 ZCVPTMBPVBBWBE-JLTOFOAXSA-N 447.281 3.888 0 1 IHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12c1ccc(F)cc1C[C@@H]1CCCN12 963093349 BMKMGZGTZHQKSB-BTCOZLQPSA-N 428.529 3.696 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2cccnc2)C4)c1 1772606469 IJMHTDPTKLQDSI-IBGZPJMESA-N 446.576 3.600 0 1 IHAF O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NCCOc1ccc2ccc(=O)oc2c1 1772607933 SUBMPIYHZWMMCK-HXUWFJFHSA-N 442.471 3.508 0 1 IHAF CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1cc(OC)c(OC)c(OC)c1 1857544718 MTUDWDFKGINXBB-UHFFFAOYSA-N 428.437 3.883 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3cn(-c4ccccn4)nn3)cc2)c1C(F)(F)F 1857632645 KGAMZYBAHLXQBI-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF Cc1ccc(-n2c(C(=O)c3sc(N4CCOCC4)nc3-c3ccccc3)c[nH]c2=N)cc1 1857767585 CIFGRYLZBIIHOR-UHFFFAOYSA-N 445.548 3.784 0 1 IHAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288337 AZIWMBCRDLDMDT-HAGHYFMRSA-N 437.506 3.699 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCC[C@H](C)C3)c3ccccc3C(=O)N1CC2 4134244 AXDIXZKWQNKRIC-VVMYJBMMSA-N 434.536 3.799 0 1 IHAF CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CC(C)C)CC2)cc1 13444759 SKDLGPGMOATMSN-HSZRJFAPSA-N 431.621 3.736 0 1 IHAF CCSc1nnc(COC)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1 13825607 BYTDUTIYAHNDDO-UHFFFAOYSA-N 426.498 3.535 0 1 IHAF Cc1ccc(Cl)c(O[C@@H](C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28347612 TXNHLEQUNFKGIN-HRAATJIYSA-N 429.948 3.757 0 1 IHAF COc1cc(OC)cc(-c2cc(=O)c3ccc(OC[C@@H](O)CNC(C)(C)C)cc3o2)c1 38239689 RVEUJUQUNVOHRM-INIZCTEOSA-N 427.497 3.605 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O 70454875 IUKLSMSEHKDIIP-UNDFRZIUSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro COc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn12 73156343 VFKPLCLOSWACIS-UHFFFAOYSA-N 429.480 3.621 0 1 IHAF CCCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82148921 UQUBRRBDNGDTLU-UHFFFAOYSA-N 425.507 3.917 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95709263 HWMHPCBKMVFHMO-CVNGOIGYSA-N 441.547 3.606 0 1 IHAF O=C(NCc1ccccc1)[C@H]1[C@@H](C(=O)O)[C@@H]2CCCN2[C@H]1c1ccc(Br)cc1 96941626 QHJMKNLSPGCRCL-MUGJNUQGSA-N 443.341 3.602 0 1 IHAF CSc1ccc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 169689035 LRWUUTZUVUTMSB-KBPBESRZSA-N 445.547 3.731 0 1 IHAF Cc1c(O)n(-c2ccc([S@](=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12 169724682 BXAYNBNBCCRPAN-HKBQPEDESA-N 447.438 3.877 0 1 IHAF O=S(=O)(NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)c1ccccn1 199682760 ROJFAOIYWJTGGZ-DQEYMECFSA-N 447.604 3.907 0 1 IHAF C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5C[C@@H](O)[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 255221454 JODUSMJFNDBJCL-OTFMWPCSSA-N 431.661 3.821 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(CCO)cc3[nH]1)C(=O)OC2 586916190 WUERZGSGYUCUNI-LNKIKWGQSA-N 436.508 3.912 0 1 IHAF CCn1cc(Br)c(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)n1 587001443 PYRBOBJKJYWIHY-UHFFFAOYSA-N 428.084 3.593 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(I)cnc2[nH]1 587233044 GHAOGBDMWDFAJE-WDEREUQCSA-N 428.274 3.723 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(Cl)[nH]c4ccc(S(=O)(=O)N(C)C)cc14)[C@@H](C2)C3=O 587448309 IBSSDDLFRPGUBK-VBKZILBWSA-N 446.912 3.569 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587737238 YXKNZDRGTVVMHC-NIVTXAMTSA-N 446.288 3.822 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 587871947 FRWYRZPWAUYESD-UHFFFAOYSA-N 443.500 3.561 0 1 IHAF O=c1c(Br)c[nH]cc1-n1c(O)cc(-c2ccccc2Br)c1O 587939098 AHXKJVNEFKJAEZ-UHFFFAOYSA-N 426.064 3.769 0 1 IHAF COc1cc(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962637468 MBKARCSPPAWOBB-RHSMWYFYSA-N 431.794 3.944 0 1 IHAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1C[C@@H](O)[C@H]1[C@@H](C)[C@@H](CC(=O)OCCN(C)C)CC[C@H]12 2356482639 PYTPAVWXFBRPAE-XDQOMPGLSA-N 437.621 3.510 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@H](C)O[C@]1(C[C@H]1CCC(=O)O1)O2 2356720401 ZALCZOUYJXZXGH-KXAQGQGWSA-N 440.448 3.683 0 1 IHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@@H]2c2ccccc2)cc1 2356731517 PFRZSIYBZCSMFB-FXSPECFOSA-N 436.552 3.708 0 1 IHAF CC(C)=CCc1c(O)c(CCC(C)(C)O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O 2356776859 XUQGFRBMGZLEFD-PKTZIBPZSA-N 426.509 3.987 0 1 IHAF CN(C(=O)OCc1ccccc1)[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O 2356836761 LDIJNYMIORULRP-HXUWFJFHSA-N 428.485 3.805 0 1 IHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)c1ccc(C2CCCCC2)cc1 61896160 GYPGQMAXVIJYMK-XMMPIXPASA-N 440.565 3.844 0 3 IHAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 2487174 LNZMFJONZHTOMV-IBGZPJMESA-N 433.618 3.758 0 1 IHAF COc1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1 3831847 JSZKLTNWMABBAE-UHFFFAOYSA-N 428.492 3.618 0 1 IHAF CCc1nc(Br)cnc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12 13761369 AXNXKWXEPIXRQC-UHFFFAOYSA-N 435.347 3.822 0 1 IHAF COc1cc(/C=C2/N=C(c3ccccc3)N(Cc3ccncc3)C2=O)cc(OC)c1OC 84616078 LWMXTFLLHYPWIN-DEDYPNTBSA-N 429.476 3.938 0 1 IHAF Cc1c(CC(=O)O)c(-c2ccncc2)nn1Cc1ccccc1S(=O)(=O)c1ccccc1 96270508 XRNSYBJMDSHXLW-UHFFFAOYSA-N 447.516 3.762 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(C)(=O)=O)no2)cc1C#N 117410362 OFRQMGXNQRVMGN-LJQANCHMSA-N 438.509 3.599 0 1 IHAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(-c2ccccc2)cc1 144126228 MPLJFUGYPPMSSD-OUKQBFOZSA-N 432.498 3.553 0 1 IHAF O=C(NC1CC1)c1ccc(-c2cnc3c(NCc4ccc5c(c4)OCO5)nccn23)cc1 200131677 JMUAYZCWUVZZOC-UHFFFAOYSA-N 427.464 3.629 0 1 IHAF O=C(N[C@H](c1ccccn1)C(F)(F)F)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207735857 GQUNMQSEAODYNV-MRXNPFEDSA-N 442.388 3.754 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OC[C@]23CCCC[C@H]2C3(F)F)cc1F 261091106 DNBLSWMYCDCXHY-NVXWUHKLSA-N 437.867 3.905 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)cncc2[nH]1 587000594 RGBMFWZIAJRJEF-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF Cc1c(Br)ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c12 587134950 XRJBEYXXROPRAS-UHFFFAOYSA-N 434.237 3.530 0 1 IHAF CC1=C(c2ccc3nc(C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c3c2)NNC(=O)C1 587205401 QWDSQIMDJNACOU-KRWDZBQOSA-N 427.549 3.800 0 1 IHAF O=C(COc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1)NC1CC1 587581363 WAZGAKDEVGZVJB-WIOPSUGQSA-N 431.444 3.753 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCOCC2)cc1 587593577 KKJYWCWUBRDGMU-JYFHCDHNSA-N 447.487 3.806 0 1 IHAF O=C1C[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1Cc1ccco1 587657023 QICOIIZKCJOTHH-OAHLLOKOSA-N 449.413 3.624 0 1 IHAF CCOc1ccc(-c2nn(-c3nc(C)cc(OC)n3)c(=O)c3ccccc23)cc1OCC 587670297 UKEGQQQXHJHWDV-UHFFFAOYSA-N 432.480 3.957 0 1 IHAF CCOc1ccc(-c2nn(C(=S)N[C@H](C)COC)c(=O)c3ccccc23)cc1OCC 587672066 XJSMFRACGIUIOY-OAHLLOKOSA-N 441.553 3.618 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587707357 ULKDRNNPJQYZEP-FVMDXXJSSA-N 434.231 3.887 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587717090 FGHMSRDJHQKUIA-YYSFKGJASA-N 430.268 3.632 0 1 IHAF CCOC(=O)CC[C@H](C(=O)CC)[C@]1(CC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962708896 KFTMKEAEBJPLFL-CBGDNZLLSA-N 427.463 3.876 0 1 IHAF CN1Cc2c(C3=CC[C@@H](C(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772624679 QIMQFCABVOSUOP-OAHLLOKOSA-N 432.499 3.705 0 1 IHAF COc1ccc(Cl)cc1-c1cc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)[nH]n1 61908473 HHARXOBHVOCMHB-UHFFFAOYSA-N 434.905 3.671 0 3 IHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCC1CCCCC1)C2 95600938 XFSYEASKDVVGEU-CLOONOSVSA-N 442.556 3.942 0 3 IHAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)O[C@@H]3CCCC[C@H]32)cc1 263590508 NRZMIYPGIIJRHE-VSKRKVRLSA-N 429.538 3.787 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NC[C@@H](O)CC 773157 ICHGKGRHXBAENI-DRWCTHJISA-N 434.895 3.857 0 1 IHAF COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](O)C[C@H]3c2ccccc2)cc1 13910643 RRVZOJQBRVGMMK-JWWGNVLFSA-N 434.488 3.736 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(OC)c(C)c2)[C@H]1Oc1ccc(C(=O)O)cc1 27207934 PCDDSTJWDASXOH-QFIPXVFZSA-N 440.496 3.965 0 1 IHAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O)C1CCCCC1 28822301 NSSNPHNDZBWWAR-UHFFFAOYSA-N 447.539 3.569 0 1 IHAF O=C(COc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 40423810 UHVNQABYCCITNJ-HSZRJFAPSA-N 446.478 3.811 0 1 IHAF COc1nc2c(cc1Nc1ccc(Cl)c(F)c1)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C 66102634 MNSXIVZNBCHJQG-QGZVFWFLSA-N 449.866 3.829 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCNCC1 72176368 WARQBAZBLABDHF-LEWJYISDSA-N 448.394 3.522 0 1 IHAF CC1(C)Oc2ccc(-c3ccccc3OC(F)(F)F)cc2[C@@]2(COC(N)=N2)C12COC2 149355092 DXUBDEWFIYBFBX-NRFANRHFSA-N 434.414 3.980 0 1 IHAF CN1CC[C@H](C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)C1 167011287 CYRMNXSQOKRJSP-QHCPKHFHSA-N 430.552 3.802 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707374 RWEPYHXXKILURJ-ZDUSSCGKSA-N 448.376 3.652 0 1 IHAF CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)n[nH]1 201316412 SXKHSIQYCDIJSX-UHFFFAOYSA-N 431.500 3.970 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1C[C@H]2C[C@H]1CO2)c1ccccc1 253659870 KHPQKCOBXXAGOC-BPYKYCOYSA-N 439.506 3.921 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nc(Cl)ccc4[nH]3)cc2)cc1 586943949 KIORZOJLZHFKNO-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF CCOc1ccccc1[C@@](N)(c1nc2ccc(CN3CCOCC3)cc2[nH]1)C(F)(F)F 587092963 PNANAEFCGMMQCC-OAQYLSRUSA-N 434.462 3.558 0 1 IHAF O=C1C[C@H](c2nc3c(F)cnc(Br)c3[nH]2)CN1Cc1ccc(F)cc1F 587147985 DSTXBDGCMIRWQN-VIFPVBQESA-N 425.208 3.654 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc-2[nH]1 587167785 DQSUUDJYJWGCHW-UHFFFAOYSA-N 442.458 3.886 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(CCc4cc(I)c(OC)cc41)[C@@H](C2)C3=O 587428403 OMIDTZKIHJZRSZ-VBKZILBWSA-N 448.256 3.898 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1cnn(-c2ccccc2)c1 587580910 JTLYVPWVIICLOY-RDPSFJRHSA-N 428.400 3.520 0 1 IHAF C[C@@H]1CN(C[C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C[C@@H](C)O1 587657044 QYVOVSNKRZNNAV-BZUAXINKSA-N 441.478 3.727 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587727169 AVVRWTCQTYMZMM-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766676 GXLSCLJXGKCHDI-PTMPSMDGSA-N 431.305 3.813 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)N1 587768852 MULSFPPCWNHTMD-IUSZMWJPSA-N 439.369 3.899 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1oc(-c2ccccc2)nc1C(N)=O 587868490 MRWUEJITAITKLY-UHFFFAOYSA-N 429.358 3.716 0 1 IHAF CN1CC[C@H](N(C)C(=O)[C@@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 653763867 OTZFLRLLDVAZQU-MOPGFXCFSA-N 435.597 3.737 0 1 IHAF CCOC(=O)C[C@@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181668 HACGFMRLABADSQ-YMTOWFKASA-N 433.732 3.669 0 1 IHAF COc1cc(OC)cc([C@]2(c3ccc(C4OCCO4)s3)NCCc3ccc(O)cc32)c1 963343370 UUNYIWYUACUMIT-DEOSSOPVSA-N 439.533 3.954 0 1 IHAF COC(=O)c1cccc(CN2CCC(C[C@H]3Cc4cc(OC)c(OC)cc4C3=O)CC2)n1 1231426851 JVZHCFKOAOKJII-SFHVURJKSA-N 438.524 3.543 0 1 IHAF O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)NCCOc1ccc2oc(=O)ccc2c1 1772617698 HREFIMOFGJMXJB-HXUWFJFHSA-N 442.471 3.508 0 1 IHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN[C@@H](Cc2c[nH]c3ccccc23)C1 1772643886 LQSJKZJFLBYWLI-GOEBONIOSA-N 426.948 3.753 0 1 IHAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3cccc(O)c3)nn2)c1 1857768888 IRRIFCXSQVLLKP-UHFFFAOYSA-N 425.448 3.559 0 1 IHAF c1csc(CNc2ccn3nc(-c4ccc(OCCN5CCOCC5)cc4)cc3n2)c1 61895704 ZBGKKCSOXDINNB-UHFFFAOYSA-N 435.553 3.781 0 3 IHAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cc(-c3ccccc3)cs2)C1 61929483 ATTLMRHQVLXKND-OAQYLSRUSA-N 434.583 3.513 0 3 IHAF COc1ccc(-c2noc(-c3ccc(Cl)cc3F)c2C(=O)NCCOCCO)cc1 2481016 SEIMJMVZXMEOJK-UHFFFAOYSA-N 434.851 3.548 0 1 IHAF CCc1c(CC(N)=O)c2cc(OCCC[P@@](=O)(O)OC)ccc2n1Cc1ccccc1 13445981 BFHXFKUYCLKMIL-UHFFFAOYSA-N 444.468 3.881 0 1 IHAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)N(C)C)c2O)c1F 13474030 JOXQHPUSMIGZTP-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF CCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCC)CC1 19741337 ODYWEQOZUMIGKE-URXFXBBRSA-N 432.697 3.946 0 1 IHAF Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccnc3ccccc13)CC2 20514405 GGGBVGZLBBPXMD-LJQANCHMSA-N 440.551 3.684 0 1 IHAF C=C=C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(COC(C)=O)CS[C@@H]12 27088609 MCCATDOSYJWXAH-DEOSSOPVSA-N 447.512 3.763 0 1 IHAF CO[C@@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@H](C)CF)[C@H]2O5 36215662 UAJHQGGBORDTST-YDINHUBNSA-N 445.575 3.583 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H]3CCCC[C@H]3C)C(=O)O)cc2)n1 84758878 CDROWTZQLMBXDQ-WTNAPCKOSA-N 439.556 3.683 0 1 IHAF C[C@@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 95556410 VEVPAKZDMBBUDM-JPYJTQIMSA-N 439.519 3.733 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95875241 BFAJUVPOTUOYBT-CCDWMCETSA-N 437.584 3.705 0 1 IHAF COCCn1c2c(c(O)nc1=O)[C@@H](c1cccc(Cl)c1)C1=C(O)c3ccccc3C1=N2 103639786 MCDWMRLQMNGNSX-INIZCTEOSA-N 435.867 3.798 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cc(F)ccc3F)C(C)(C)C2=O)cn1 116675563 WCZLXXVKLHYTNY-UHFFFAOYSA-N 429.427 3.562 0 1 IHAF O[C@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1 117687358 CFZGMAQTSTWGSI-INIZCTEOSA-N 433.491 3.943 0 1 IHAF N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2ccc(Oc3ccc(F)cc3Cl)cc12 146701853 CPJOTBCUFSIFTG-UHFFFAOYSA-N 429.791 3.601 0 1 IHAF Cc1nc(-c2ccccc2F)c2c(N3CCc4c(c(C(F)(F)F)nn4C)C3)ncnn12 169711751 GZOJPZVQOHLUSG-UHFFFAOYSA-N 431.397 3.554 0 1 IHAF CCN1C(=O)[C@H]2CCCCCN2c2nc(Nc3ccc(-n4cnc(C)c4)c(OC)c3)ncc21 205464829 JRIOARNEVPTSKL-LJQANCHMSA-N 447.543 3.838 0 1 IHAF COc1ccc2c(c1)[C@]13CCN(C)[C@H](C2)[C@]1(O)C[C@H](CCOCc1ccccc1)C(=O)C3 217096159 CIAUJADFDQFBEB-IZIBRLFBSA-N 435.564 3.510 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCC4)ncc3Cl)C2)cc1 261186670 XPPXMHGSIOPTFF-HNAYVOBHSA-N 429.952 3.585 0 1 IHAF COc1ccc(NC(=O)CSc2nc3ccc(N4CCCCC4)nc3[nH]2)cc1OC 299821409 KBZYQQVNBXKLQZ-UHFFFAOYSA-N 427.530 3.696 0 1 IHAF CCN1C(=O)COc2cc(N(CC(F)(F)F)S(=O)(=O)c3ccc(C)c(C)c3)ccc21 584904737 LODXRGHOWOQXTP-UHFFFAOYSA-N 442.459 3.806 0 1 IHAF in-vitro CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(CCO)cc4[nH]3)CC2)cc1 586955808 WEGPPJJITQCGMM-UHFFFAOYSA-N 427.570 3.789 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CCO)cc3[nH]2)C[C@@H](C)O1 586967806 FQLSKWWZVHUGHF-IYBDPMFKSA-N 449.580 3.947 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCN(C(C)=O)CC4)c(Cl)c1)[C@@H](C2)C3=O 587422650 QZTLQPXNVLMZKI-UUOWRZLLSA-N 440.927 3.680 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CNC(=O)OCc1ccccc1)(CC(=O)OC)CC2=O 587472227 ZOBVUTIIXFFIID-DEOSSOPVSA-N 441.480 3.538 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1c(Br)cccc12 587543737 IWJRDPVRPDHVCA-IIBYNOLFSA-N 438.233 3.964 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587706825 RLXIZNUGIXWUGD-JDNHERCYSA-N 434.231 3.887 0 1 IHAF CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](c2ccccc2)C1 621478189 HBZCYAGVDVTEEC-HOTGVXAUSA-N 442.459 3.589 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@]1(CCC[C@H]1CC(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632388 UDPQNWCTUVETRA-CEXJFXJFSA-N 431.485 3.606 0 1 IHAF C[C@@]1(c2ccnc(Br)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641567 PPFIOTMLJDYLEU-BBRMVZONSA-N 431.208 3.605 0 1 IHAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963110194 MSDFCUAJNYCPOC-CZNPVSKCSA-N 425.544 3.956 0 1 IHAF CCOC(=O)[C@H](C(F)(F)F)[C@]1(C)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180507 PXLYKWUPTJQCIO-MURWCNHISA-N 447.759 3.915 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C2 1772570412 UPQNUDHNNUSJRD-SFHVURJKSA-N 440.515 3.939 0 1 IHAF O=C(O)c1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(O)c3C2)c2ccccc12 1857545051 AZXAVMXQBBGJGS-UHFFFAOYSA-N 425.444 3.899 0 1 IHAF Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H](C)c1c(-c2ccc(F)cc2)noc1C(=O)O 2356321229 YBMRHGCXQGKTLO-LBPRGKRZSA-N 435.415 3.559 0 1 IHAF COC(=O)[C@]1(O)C(=O)[C@]2(C)CC[C@@H](C(C)C)[C@H]2c2cc(C)c(Br)c(O)c21 2356408169 WTZGVMPCXJOOJF-KBKBCIRWSA-N 425.319 3.562 0 1 IHAF COc1ccc([C@H]2C=CCN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 18068052 YCONJOZRGZTERQ-JOCHJYFZSA-N 425.504 3.894 0 3 IHAF CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95567138 PATPTMFWXIADBI-LJQANCHMSA-N 445.493 3.754 0 3 IHAF COc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1 201473749 OLHJQDUOIFPCPG-HXUWFJFHSA-N 442.581 3.692 0 3 IHAF O=C([C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F)N1CCOCC1 4051334 DRUDMTYWOXPOPS-IEBWSBKVSA-N 433.277 3.539 0 1 IHAF CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 5963681 VUCSBBBCFXBFFY-IBGZPJMESA-N 437.577 3.964 0 1 IHAF in-vivo O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2)c1cccc(Br)c1 9413522 PXSNCKDSUURFGU-AREMUKBSSA-N 434.290 3.789 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 15043563 SHZIIRHXBSCNRY-KCWRHGBTSA-N 442.464 3.604 0 1 IHAF COc1cccc2c1[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CC2 29340676 AUTDQXWEIXAWCN-WMZOPIPTSA-N 447.560 3.575 0 1 IHAF O=C(O)CCCC/C=C(\c1ccc(C2=N[C@H](C(=O)NCC3CC3)CO2)cc1)c1cccnc1 29567513 CEBNOBKZSVKJSX-RRAPWRIQSA-N 447.535 3.830 0 1 IHAF C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N[C@@H]1CCCC[C@H]1C 32731785 RVEDZZUDBQELOL-IIDMSEBBSA-N 441.494 3.943 0 1 IHAF CCN1C(=O)COc2c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc21 40406535 XWFYCUBZTUUOJK-UHFFFAOYSA-N 430.552 3.653 0 1 IHAF Cc1cccc(COc2cc(NC(=O)Cc3ccccn3)ccc2N(C)S(C)(=O)=O)c1 45317530 RBRVIWNBHOEVRJ-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF COC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC 45389710 GOALVSVFDUWXLQ-UHFFFAOYSA-N 446.891 3.626 0 1 IHAF CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(CN3CCCC3)cc12 58541835 VSEHQGBIFMKWKW-UHFFFAOYSA-N 440.565 3.925 0 1 IHAF O=C(Cn1nc(C2CCC(F)(F)CC2)c2ccccc2c1=O)NCCOc1ccccc1 58603210 PZPXSMLKEWWRFX-UHFFFAOYSA-N 441.478 3.885 0 1 IHAF COc1ccc(-c2csc(NC(=O)[C@H]3CCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84689223 VLXGLYHQIPMJHK-LJQANCHMSA-N 443.550 3.529 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1 166596690 MNGGSVAXISSUNM-JOCHJYFZSA-N 448.567 3.955 0 1 IHAF CC(C)c1[nH]nc2c1[C@@H](c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 169696807 LBTWUUYWXYVXLJ-JOCHJYFZSA-N 445.479 3.704 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4ocnc4c3)c2)c2cncnc21 169707658 JWAFROBOQJXELR-UHFFFAOYSA-N 440.463 3.961 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(F)c3)cc1[C@]21N=C(N)N(C)C1=O 201229198 QFIGKTNJVRXQEY-PBSMCPNCSA-N 425.479 3.745 0 1 IHAF CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](CN1CCC1)CC2 205021297 HKTNSWWQRIDKOT-LADGPHEKSA-N 442.625 3.599 0 1 IHAF O=C(NC[C@@H](c1ccc(Cl)nc1)N1CCC(F)(F)CC1)[C@@H]1CCOc2ncsc21 223964600 JKSHNIZGCVXPFN-KGLIPLIRSA-N 442.919 3.646 0 1 IHAF C[C@@H]1CO[C@]2(C[C@H]1O)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256430895 MHNJMWLWHYJLNF-CWUGMCKOSA-N 446.628 3.656 0 1 IHAF endogenous,in-man COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@H]1C2 257631300 XTSSAALSNSPVIH-HAONIAKBSA-N 428.525 3.904 0 1 IHAF endogenous,in-man CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587112298 HPNYDXQFOLSCGL-QFIPXVFZSA-N 445.489 3.733 0 1 IHAF Cn1nc(-c2nc3c(C(N)=O)cccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130508 MQXUFUNDFZKHOL-UHFFFAOYSA-N 434.406 3.879 0 1 IHAF CC[C@@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)n1cc(I)c(C)n1 587184568 CJWNCKRAZBMCCB-LBPRGKRZSA-N 428.205 3.509 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2COC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C2 587470817 OQCIPCICSVHTSJ-FNTHXKTLSA-N 431.529 3.998 0 1 IHAF O=C(O)CCC(=O)NC[C@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505261 MCFAFWHQSQERED-DEOSSOPVSA-N 443.446 3.685 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2[C@@H]1C(=O)O 587517794 VJIVKPNQZJVWRS-MOLVFEROSA-N 441.524 4.000 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587777978 KIMAXRIVKIDLOM-NHTJXEOOSA-N 449.320 3.624 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587841205 QOJRBZXYUIGWIH-XYZCENFISA-N 447.757 3.687 0 1 IHAF COC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)c1coc(-c2ccc(OC)c(OC)c2)c1 621430377 RWKDUGIIRIGSMH-GOSISDBHSA-N 427.428 3.617 0 1 IHAF CC(C)n1cc([C@]2(C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cn1 962660388 HEZKRPUKSTXNDZ-NHCUHLMSSA-N 432.446 3.917 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@@H]2CC[C@H]2c2ccc(OC)cc21 962992611 HXIVUMKJMMBWTP-VAPDBKPJSA-N 445.519 3.680 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](F)[C@H](O)C1 1772641291 MWEQMCAEPGKADY-MAUKXSAKSA-N 435.377 3.986 0 1 IHAF Cc1ccc(S(=O)(=O)NCCNCCCc2ccc(-c3c[nH]c4nccc-4c3)cc2)cc1 1857546349 FCLXUXVQBWKOTM-UHFFFAOYSA-N 448.592 3.991 0 1 IHAF COc1ccc(-c2cc3c(cn2)nc(O)n3-c2cc(OC)c(OC)c(OC)c2)cc1F 1857610948 XCJDKERLYLYPEX-UHFFFAOYSA-N 425.416 3.967 0 1 IHAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@@](C)(CO)[C@H]2[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@@]13C 2356633314 UDEJNZCSLUXJAS-ZYMATDCNSA-N 432.557 3.622 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)[C@@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@@H](C)[C@H]2[C@@]13C 2356680256 AXRHKMGTIFLTJG-CIATVNFRSA-N 434.573 3.700 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@H](C)O[C@@]1(C[C@H]1CCC(=O)O1)O2 2356720402 ZALCZOUYJXZXGH-WSAGTGRESA-N 440.448 3.683 0 1 IHAF COc1ccccc1N1CCN(CCCCN(C)C(=O)c2nsc3ccccc23)CC1 13737869 SFRDJPWNPXRKGC-UHFFFAOYSA-N 438.597 3.979 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@H](C)C(=O)NCc1ccco1)C2 25206305 ZGOGXSUIKYANAS-FPOVZHCZSA-N 440.584 3.665 0 1 IHAF biogenic C[C@H](C(=O)NCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 65061746 WAWIQYYFFRXLMJ-AWEZNQCLSA-N 426.991 3.755 0 1 IHAF CN1C[C@@H](COc2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2)Oc2ccccc21 72113695 OZLBZTVVEQQRSA-NRFANRHFSA-N 432.476 3.842 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@H]4[C@H](C[C@@H](O)[C@@]32C)[C@@]2(C)CC[C@H](O)CC2=C[C@@H]4O)O[C@]12CC[C@@H](C)CO2 73158778 LSRHTWSFMJOGMD-AXZRWGJNSA-N 446.628 3.656 0 1 IHAF CCN(C)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccccc1 82134065 HARCTJHSDPQIOZ-UHFFFAOYSA-N 434.540 3.932 0 1 IHAF Cc1nc(N2CCC(C)(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84596144 RYQOIJFVLVAMNR-UHFFFAOYSA-N 440.931 3.960 0 1 IHAF COCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c3ccccc3nc-2c1O 101798626 LURAHXPBLDCBIB-UHFFFAOYSA-N 426.473 3.758 0 1 IHAF CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2c3ccccc3nc-2c1O 101798947 KZAQOGZQBGWQPH-UHFFFAOYSA-N 435.509 3.951 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)(C(F)F)COC1 113656422 RANYUTVQHPXCFQ-KRWDZBQOSA-N 433.217 3.628 0 1 IHAF CSc1cnc(-c2ccc(NC(=O)Nc3nccs3)cc2)nc1N1CCOCC1 118213239 MPRBTQUSLOTGQF-UHFFFAOYSA-N 428.543 3.803 0 1 IHAF COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4[C@H]4C[C@H]43)c2)c(OC)c1 195416379 XBURRTUYWLXGOK-XAFQUIJGSA-N 444.487 3.514 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2CCC3(CC2)CC3)cc1F 216243660 HNVHXTRGBKPOKE-UHFFFAOYSA-N 430.929 3.509 0 1 IHAF FC1(F)CC[C@@H](Nc2nc(N[C@H]3CCOC3)nc(-c3cccc(C(F)(F)F)n3)n2)C1 223150787 HBTPVNIAECEEFE-MNOVXSKESA-N 430.381 3.753 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC3(O)CCC3)c2n1 223680933 LPXUSZMCRKUWSV-UHFFFAOYSA-N 431.500 3.504 0 1 IHAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 255247971 NQGYOUYEGZOZBN-XBRABRBNSA-N 431.661 3.678 0 1 IHAF CC(C)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261178411 VMDGNXGFFZHOON-MEMLXQNLSA-N 428.621 3.640 0 1 IHAF O=C(NCc1ccccc1)c1cn(C2CC2)c2ccc(I)cc2c1=O 299838190 MARZTTVUVADRPV-UHFFFAOYSA-N 444.272 3.871 0 1 IHAF COC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@@H]4CCCO4)n3)cc2)CC1 299850608 CBTFLIAXMGPMCZ-SFHVURJKSA-N 445.951 3.854 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586921419 HXJABYSBFKHYDF-UHFFFAOYSA-N 426.519 3.607 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)c(F)c(F)c3[nH]2)c1 586951614 RIJJRDAITLZDFP-UHFFFAOYSA-N 446.248 3.850 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)c1C(F)(F)F 587115497 XGUZJEBXITUJRB-UHFFFAOYSA-N 442.401 3.895 0 1 IHAF O=S(=O)(O)c1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116237 AGTPRZXVNQTCIS-UHFFFAOYSA-N 434.827 3.798 0 1 IHAF O=C(O)CN1N=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342023 YIDFSYKOMRJETB-ISKFKSNPSA-N 432.407 3.676 0 1 IHAF COc1cc(OC)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1I 587388016 ZAPQTLFDJGTRCS-INIZCTEOSA-N 439.249 3.906 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 587489263 SZLYQSFJEDUYDZ-UUOWRZLLSA-N 439.464 3.544 0 1 IHAF O=C(COc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)NC[C@@H]1CCCO1 587509714 FCDJKYMSWURYAG-UUOWRZLLSA-N 435.520 3.946 0 1 IHAF O=C1C[C@@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587518138 BOMKKRFSUDRTLZ-CJFMBICVSA-N 435.476 3.765 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587580295 BWOQPYYMTDKVFA-QBFCQJJASA-N 428.444 3.636 0 1 IHAF COC(=O)c1c([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2n1C 962632842 JIRUYEBRTWYZMX-SCLBCKFNSA-N 448.397 3.552 0 1 IHAF CN(C)C(=O)c1cccc(-c2ncccc2C[C@@H](c2ccnc(N)n2)c2cccnc2F)c1 1772579444 UEIZNZXTHCTNBI-HXUWFJFHSA-N 442.498 3.731 0 1 IHAF C[C@@H]1CCC[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(=N)O)c3ccccc23)C1 1772597570 UDFWIGKZEDOCOI-NHQKPONWSA-N 437.544 3.919 0 1 IHAF N=c1[nH]cnc2c3c(n(-c4ccc(CC(=O)Nc5nc(C(F)(F)F)co5)cc4)c12)CCC3 1857586273 ZZZWPOWGYZGAQZ-UHFFFAOYSA-N 442.401 3.510 0 1 IHAF COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@@H]2/C=C(\C)CCC(=O)O 1857616860 WXMBEWOWWVNEJV-VGTUEEEGSA-N 447.572 3.679 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@@]32O)O[C@@H]2OC(=O)C[C@H]42)C1 2356620105 FQNJVSJEEOTEBM-AVQNJKSESA-N 432.557 3.590 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356640979 AEDBOXCTQDATMF-OXLLWECOSA-N 446.628 3.944 0 1 IHAF CC[C@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)(C)[C@H]2CC=C(C)CC2)O[C@@H](C)[C@H]1O 2356332179 ASUPYJUWXMBZOQ-UHARSEOESA-N 426.550 3.523 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cn(S(C)(=O)=O)nc5N[C@@]4(C)CC[C@@H]32)C1 6004519 UAZACUOPCXWOCL-QPJCPEQFSA-N 447.601 3.512 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 58614443 UIVKNRTZXOCUIF-CLYCCINXSA-N 448.412 3.546 0 1 IHAF Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1 116739907 CZBWGHKLVDVZHV-UHFFFAOYSA-N 449.536 3.723 0 1 IHAF O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@@H]2CCNC2)c1O)Nc1cccc(F)c1Cl 115474968 CRHQLGHPEWNKIT-SECBINFHSA-N 448.303 3.618 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2Cl)c1C1CCNCC1 20575057 WNHMVMGKNGAXSI-UHFFFAOYSA-N 438.915 3.651 0 1 IHAF Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(C(N)=O)c1 72108637 SFIVNQRKHWCDQO-UHFFFAOYSA-N 449.251 3.865 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@H]2CC23CCCCC3)cc1F 216240588 CLJYCMOIGVVYJS-MRXNPFEDSA-N 436.549 3.733 0 1 IHAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN2c2nc(-c3ccc(F)cc3)cs2)CC1 82193503 AJMBRWQBHQVMIB-IBGZPJMESA-N 446.548 3.655 0 1 IHAF CCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(-c3cnn(C)c3)c2n1 223680696 USIRPZCUMNUYFU-UHFFFAOYSA-N 426.484 3.968 0 1 IHAF O=C(c1ccc(F)cc1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82196266 HXXLXONBZUMKSJ-UHFFFAOYSA-N 448.420 3.892 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCc2ccccc21 82220788 JDKBKVMSCUGAAY-LCRCZBIXSA-N 448.563 3.951 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ccc(OC(F)(F)F)cn3)ccc2F)N=C(N)OCC1(F)F 95605541 MQEXMAQRIOGEIK-MRXNPFEDSA-N 448.323 3.567 0 1 IHAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ncccn2)c2n1CCOC2)c1ccccc1 146076231 NPJPEYHZFUFSEB-VQTJNVASSA-N 447.539 3.571 0 1 IHAF O=C(NC[C@H]1CC[C@@H]2[C@@H](CN2Cc2ccc(Oc3ccccc3)cc2)O1)C1CCOCC1 95797751 APRLSSRBLMWTSJ-UBFVSLLYSA-N 436.552 3.754 0 1 IHAF O=C(O)COC1CCN(CCN(C(=O)c2ccc(F)cc2)c2ccc(Cl)cc2)CC1 653853280 HQZMYASDDHKHFM-UHFFFAOYSA-N 434.895 3.692 0 1 IHAF C[C@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587451 NXJSAWYWURGDEF-CJFMBICVSA-N 443.411 3.809 0 1 IHAF CCn1nc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1C(F)(F)F 587868323 KIEBFOYKOJQEPU-UHFFFAOYSA-N 433.312 3.896 0 1 IHAF O=S(=O)(c1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1)N1CCOCC1 587962712 WHIDGNIUKCLUQS-UHFFFAOYSA-N 433.533 3.842 0 1 IHAF NC(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c2c1 587178663 IFBKZHGZDXZBRN-UHFFFAOYSA-N 431.155 3.952 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587841582 RJBKEABALQKVIR-ADLMAVQZSA-N 427.339 3.757 0 1 IHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2c[nH]c3ccccc23)N1 963184310 OTEBGXFAALNSHT-LPHOPBHVSA-N 438.789 3.767 0 1 IHAF CCOC(=O)C(C)(C)C[C@]1(c2ccc(OC)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963037886 YMXYWRIECLXADY-MRDQGFSESA-N 436.552 3.972 0 1 IHAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCc4ccccc4)cc32)cn1 13580961 YXYLHUPSWCCNBG-OAQYLSRUSA-N 432.524 3.572 0 1 IHAF NCCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)cc12 13603516 UBHVSBOKTAWDDY-VWLOTQADSA-N 438.531 3.999 0 1 IHAF COc1c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccnc1OCC(F)F 169709939 QWMGSJPNVWEDEF-KBXCAEBGSA-N 435.471 3.589 0 1 IHAF O=C(N[C@H]1CCCCN(Cc2ccccn2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013617 ODGHGQGZXWTYOQ-NRFANRHFSA-N 426.524 3.804 0 1 IHAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cc(CCO)nn1 1857600832 BBCUURMZDFLRJZ-HXUWFJFHSA-N 439.313 3.770 0 1 IHAF NS(=O)(=O)c1cncc(-c2ccc3nccc(-c4ccc(OC(F)(F)F)cc4)c3n2)c1 1857637090 GOISTPIDVUXKIO-UHFFFAOYSA-N 446.410 3.905 0 1 IHAF CCCCc1nc2c(=N)[nH]c3cc(C(=O)OC)ccc3c2n1Cc1ccc(C(=O)O)cc1 1857746538 LNTLZBSXDZBHJO-UHFFFAOYSA-N 432.480 3.873 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCC(C)(C)CO 4208541 QTUXAPJVUPXCIF-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 26720898 YDAFNZGJRSJYNL-HZQHTCHXSA-N 448.412 3.546 0 1 IHAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc4cc(C(F)(F)F)ccc4s3)[C@H](C)[C@H]12 29221326 BZXKJLOLXAQUJX-XWTBWJTNSA-N 444.456 3.561 0 1 IHAF CNc1nccc(-c2ccc(C(=O)N[C@H](CO)Cc3ccc(Cl)cc3Cl)s2)n1 34661869 CKMFFXWNBUATPJ-ZDUSSCGKSA-N 437.352 3.887 0 1 IHAF Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)ccc1OCc1cccc(Cl)c1 40410261 DTLBYQYQJWIPEF-JOCHJYFZSA-N 442.943 3.691 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1c(F)cccc1F 43012161 KVJZVVVTUWLEPA-UHFFFAOYSA-N 449.461 3.947 0 1 IHAF O[C@@H](CNCCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1 43076577 NUBHOZCEOIBWBB-DEOSSOPVSA-N 449.620 3.788 0 1 IHAF CCOC(=O)[C@H](C)Sc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 73199657 ZHIVDQYDASYUSL-VIFPVBQESA-N 425.507 3.916 0 1 IHAF Cc1nnnn1Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 95563825 JDTIJKSABSGJEM-UHFFFAOYSA-N 432.720 3.791 0 1 IHAF COc1cc(CN2CCC(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)CC2)cc(OC)c1 95771524 MIYQWGMCTYZJOR-KRWDZBQOSA-N 442.556 3.810 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)NC(C)C)CCCCN4[C@H]3CO)cc2)c1 95873950 FXRYMTSBZMVEHX-DSNGMDLFSA-N 437.584 3.705 0 1 IHAF COC[C@@H](COc1cc(C(F)(F)F)nn1C)NCc1cc2ccccc2nc1Cl 169328796 MSXNDVHDZANSBZ-AWEZNQCLSA-N 428.842 3.824 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@@H](O)C[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC=C3C[C@H](O)CC[C@@]31C)[C@@]2(C)O 257532934 RMMINDRCVQZDMN-OSOUWAGCSA-N 429.645 3.598 0 1 IHAF COc1cc2c(cc1OC)[C@]1(O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C(=O)N1CC2 299871625 YXJBDGXZWVSZSH-DKJSCHADSA-N 439.511 3.771 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@H](O)[C@@]21C 504694919 NILKEYZRQOIGIQ-SDDAEXRASA-N 438.612 3.526 0 1 IHAF biogenic Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OCC(=O)N5)c2)cc1 586931366 RZZIEPMWKXOIJE-UHFFFAOYSA-N 448.504 3.694 0 1 IHAF N[C@@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586983721 HTQLFZWEAUEHPA-LBPRGKRZSA-N 448.264 3.861 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(=O)O 586988240 HJKIZJGMZZNSOL-KRWDZBQOSA-N 434.448 3.672 0 1 IHAF COC(=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587007025 WOOPWUDXVJSQJY-UHFFFAOYSA-N 438.281 3.989 0 1 IHAF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587035670 XZJIXDMJLSVGCO-CQSZACIVSA-N 428.539 3.696 0 1 IHAF O=S(=O)(c1ccc2nc(-c3[nH]c4ccc(F)cc4c3Cl)[nH]c2c1)N1CCOCC1 587175182 RSZYTQQSHHRBFD-UHFFFAOYSA-N 434.880 3.525 0 1 IHAF C[C@H](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)N(C)C 587190899 JJZHROFAYYSXJY-GFCCVEGCSA-N 426.464 3.875 0 1 IHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cccc(C(F)(F)F)c3[nH]2)c1 587231404 NWNNLKWNDMZANI-UHFFFAOYSA-N 434.418 3.529 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358279 BUUDXDSBCLCGOL-FYYLOGMGSA-N 426.465 3.830 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587779771 VYPBSGNRWGHPOL-LBJGKRIESA-N 433.321 3.805 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]([C@@H]2CCCCC2=O)(C(F)(F)F)N1 962627085 FEUNACZNXWGRQP-GDLVEWKHSA-N 425.325 3.701 0 1 IHAF CC(C)(C)OC(=O)n1ncc2cc([C@]3(C)N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962908120 UBEQLNSSLXXBSR-MBSDFSHPSA-N 425.460 3.821 0 1 IHAF CC1CCN(C(=O)Cn2cc([C@@H]3NCCc4c3c(C(C)C)nn4C)c3ccccc32)CC1 962912825 ASIVSIOUXDZVDG-SANMLTNESA-N 433.600 3.992 0 1 IHAF CCOC(=O)CC[C@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963603299 CGRLHZWOGIWBAW-IVCQMTBJSA-N 443.540 3.842 0 1 IHAF Cc1cc(-c2nc3cnc(C4=CCOCC4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772620328 GYFATTBCNHPTRN-KRWDZBQOSA-N 427.508 3.913 0 1 IHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN[C@H](Cc2c[nH]c3ccccc23)C1 1772643889 LQSJKZJFLBYWLI-ZBFHGGJFSA-N 426.948 3.753 0 1 IHAF CN(C)C(=O)CN1C[C@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1 1772648192 UOCMTEODKKUQFN-SJORKVTESA-N 445.542 3.742 0 1 IHAF Cn1cc(CNC[C@@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)c2ccccc21 2356485108 SXNZTBGAECMWAR-LJQANCHMSA-N 430.508 3.502 0 1 IHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@@H]1O 2356721434 DXVVPAJFBNCBER-SRKMUINOSA-N 440.628 3.796 0 1 IHAF C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 61958573 TXJFHJAUAOXUNX-UHFFFAOYSA-N 430.512 3.889 0 3 IHAF Cc1cc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3ccsc3c2=O)ccc1Cl 2925028 COULFKHQZZPYDG-AWEZNQCLSA-N 449.985 3.796 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCCO)cc1 4039733 XMDZXWYECROOES-ZCYQVOJMSA-N 429.520 3.620 0 1 IHAF O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Br)c4)CC3)cc2N1 40973884 NZOXEYGHHZFRQK-UHFFFAOYSA-N 430.302 3.635 0 1 IHAF O=S(=O)(c1ccccc1-c1ccc(CNC2CCOCC2)cc1)N1CCC(F)(F)C1 72114907 PWVCJYSDCBYYKT-UHFFFAOYSA-N 436.524 3.652 0 1 IHAF CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73168886 VAHWUGMTTGPDQF-UHFFFAOYSA-N 440.569 3.959 0 1 IHAF CN1CCN(CCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 73198841 BUVBJYNPGBWJPU-IQSWHWFKSA-N 446.683 3.970 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccccc2)ccc1-n1cnc(C)c1 82149737 YMAZXVWZNQULOZ-WUGCZOJMSA-N 430.508 3.858 0 1 IHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C 95872827 WKBGSUAXJVLQSN-AXHZCLLHSA-N 449.595 3.765 0 1 IHAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)CCC2 101031971 XHPNQUYPNWDBOK-VXKWHMMOSA-N 429.472 3.671 0 1 IHAF CCN1C[C@H]2C[C@@H](N(Cc3cccc(OC(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1 101322167 MCVXWPPVTYUESA-BCDXTJNWSA-N 436.478 3.691 0 1 IHAF CCCCN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 103284672 HEOQWUBPVUXYPU-UHFFFAOYSA-N 441.478 3.889 0 1 IHAF O=S(=O)(NCc1nc2cc(Cl)c(F)c(F)c2[nH]1)c1ccc(Br)s1 586942999 UXMSJXLNWSFVMG-UHFFFAOYSA-N 442.694 3.797 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1OC 586977196 YXGAXJAKVODVTL-CYBMUJFWSA-N 434.187 3.947 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587115902 DMEKJSBICBUOCL-UHFFFAOYSA-N 449.252 3.657 0 1 IHAF Fc1cc2[nH]c(-c3ccc4ncc(I)n4c3)nc2cc1-n1cccn1 587187891 MLLSOIJQPDZJRG-UHFFFAOYSA-N 444.211 3.807 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C[C@H](C(=O)O)N(C(=O)OCc2ccccc2)C1 587489250 SZLYQSFJEDUYDZ-HOYKHHGWSA-N 439.464 3.544 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(Cc1nc(=NC(=O)c3ccccc3)s[nH]1)CC2=O 587495706 PZVRUQXUFQRMAZ-QHCPKHFHSA-N 437.521 3.837 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCN1CCOCC1)c1ccccc1 587593070 IZZLSEYJENZESB-BVAGGSTKSA-N 431.488 3.972 0 1 IHAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594899 PTAKYEGDMWFGLR-PXDATVDWSA-N 448.427 3.599 0 1 IHAF CCc1nnc(-c2ccc([C@@H]3N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2)o1 962625520 CRTQJZJMRNTMOP-AEFFLSMTSA-N 433.386 3.886 0 1 IHAF Nc1nc(C[C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962964978 KIYBBHGBTNYHAZ-QRWLVFNGSA-N 435.883 3.742 0 1 IHAF CCOC(=O)[C@H](C(F)(F)F)[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180502 PXLYKWUPTJQCIO-FMSQNYNMSA-N 447.759 3.915 0 1 IHAF CC1(C)CNC2(CCN([C@@H](C(=O)O)c3ccc(F)cc3)CC2)c2c1ccc1c2OCO1 963390661 MRNUJCQTZJFBJZ-HXUWFJFHSA-N 426.488 3.552 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccn1)n2CCN1CCOCC1 1772632855 MXTHEFKKFAIKMZ-UHFFFAOYSA-N 431.540 3.821 0 1 IHAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc(F)cc1 1857616009 AFPMLWZIUXNGTP-UHFFFAOYSA-N 434.439 3.512 0 1 IHAF C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5C[C@H](O)[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 2356644514 JODUSMJFNDBJCL-CHLMFXMASA-N 431.661 3.821 0 1 IHAF COc1ccc(NC(=O)[C@@H]2Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1OC 61897917 XHNFQPACUQALQS-QFIPXVFZSA-N 433.464 3.666 0 3 IHAF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)C[C@@H]3COc4ccccc4O3)[C@H](O)C[C@H]2C1 26146703 WLDPJEVWPSJSAO-NGJMPVEOSA-N 428.525 3.722 0 1 IHAF O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1 28870200 GXILWBIQFGWJQN-UHFFFAOYSA-N 439.531 3.570 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Oc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1 43068450 QYPQTMUBWFFUFT-UHFFFAOYSA-N 432.455 3.856 0 1 IHAF OC1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1 64539822 BGTZDKRXIPEXDQ-UHFFFAOYSA-N 426.382 3.943 0 1 IHAF CCN(C)c1ncc(C(=O)N[C@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216582 CASVKOUJSKBPBJ-YJBOKZPZSA-N 442.560 3.934 0 1 IHAF COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821936 GQHKXXVKPUENOH-ZDUSSCGKSA-N 432.883 3.884 0 1 IHAF CCC[C@H](Nc1cncc(-c2ccc(CNC(=O)[C@H]3CCC(=O)N3)cc2)n1)c1ccccc1 141175371 JTYUGBIHZUNMGW-FCHUYYIVSA-N 443.551 3.992 0 1 IHAF N[C@H]1C[C@@H](CF)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141504965 WROQCXULSBZMCN-STQMWFEESA-N 447.486 3.859 0 1 IHAF Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)cnc12 148849799 ILVJCDROFKYCPX-UHFFFAOYSA-N 441.325 3.771 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nn2)CC1 169706748 WSJLJBASYBSDMI-UHFFFAOYSA-N 428.544 3.985 0 1 IHAF CS(=O)(=O)c1cccc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1 219736172 OEJGYJYKQUJCIQ-HSZRJFAPSA-N 437.561 3.555 0 1 IHAF CC[C@H](c1nc2cc3c(cc2[nH]1)OCCCO3)n1cc(I)c(C)n1 587185923 YKBODLBWIQRSLH-CQSZACIVSA-N 438.269 3.833 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccc(C(F)(F)F)nc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505611 HZQVNYDOFCDNHB-HXUWFJFHSA-N 439.455 3.885 0 1 IHAF CCC/C=C/C[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1 653745761 RBIPMDRSTBQXSJ-RKFFAESASA-N 439.596 3.608 0 1 IHAF O=C(NCc1ccccc1F)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772574021 XHULPBYEUHYRQN-UHFFFAOYSA-N 446.438 3.666 0 1 IHAF COc1ccc2c(c1)c(-c1c(C)[nH]c(=N)n1CC(F)F)cn2S(=O)(=O)c1ccccc1 1857563769 PIHMCFVAIHYIOK-UHFFFAOYSA-N 446.479 3.736 0 1 IHAF Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c3ccccc23)cn1 1857643325 YKVSMJHGYWIRDE-UHFFFAOYSA-N 427.508 3.518 0 1 IHAF CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@@]12[C@H]1CC[C@H](C)[C@@]23CCC(C(=O)O)=C3C1 2356825066 HBKRYXQEPCRDFR-QGENRFSVSA-N 442.648 3.982 0 1 IHAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760340 ATJMZKLFMUMBLW-QUCCMNQESA-N 429.561 3.735 0 1 IHAF COc1ccc(C[C@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1 12038244 USILLDBDRMQUIP-BCHFMIIMSA-N 433.552 3.826 0 1 IHAF CCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794713 CLKYYKQLWRKNEO-UHFFFAOYSA-N 433.354 3.878 0 1 IHAF CC[C@H](C)S(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1 20443612 DHTBBVDURVYQAJ-NSHDSACASA-N 429.516 3.947 0 1 IHAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3ccccc3)C2)C1=O 26383906 BTHAUVMXXHPFKU-TZIWHRDSSA-N 434.536 3.698 0 1 IHAF COc1cc(-c2nnn[nH]2)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21 26486782 VHGHDGMJHAOXIJ-UHFFFAOYSA-N 433.472 3.764 0 1 IHAF O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O 49036183 LVINJTFNRNBHOB-UHFFFAOYSA-N 436.807 3.797 0 1 IHAF Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ccccc4)cc[nH]c3=O)nc12 63539562 QYFQPPSZJOXIML-UHFFFAOYSA-N 429.524 3.718 0 1 IHAF COC(=O)[C@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1 66166529 RFHWGLQCIASUGA-HSZRJFAPSA-N 437.584 3.729 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)NC2CCN(Cc3ccccc3)CC2)co1 82073898 MVRDDZCDNKSVOZ-UHFFFAOYSA-N 446.551 3.503 0 1 IHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866081 MDCOJHIZRWUMFX-ARNLJNQMSA-N 445.494 3.696 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(I)cc1Cl)CN32 100912912 CITPUJYNYUEWLI-BTHHAXDJSA-N 443.712 3.984 0 1 IHAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@H]2c2ccc(F)cc2)c1 103189443 CCCBIPXNBGXILY-KRWDZBQOSA-N 425.279 3.516 0 1 IHAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3Cl)nc12)N1CCOCC1 118389282 PDIREONSOPXOGN-GOSISDBHSA-N 444.898 3.727 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 145963950 YBQGQCINTGKIEN-SJCJKPOMSA-N 448.491 3.970 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2cnccn2)CCCN(C)C1 169335871 JGUZOZGMECQJGD-LJQANCHMSA-N 440.491 3.577 0 1 IHAF CCN(CCOC)C(=O)c1cc(OC)c(Nc2ncc(C(F)(F)F)c(NC)n2)cc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c1ccc2nc([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)[nH]c2c1 587000882 MSOSCBVQXLCISN-KRWDZBQOSA-N 442.361 3.990 0 1 IHAF O=c1cccc(-c2nc3nc(Br)c[nH]c-3n2)n1CCOc1ccccc1Cl 587064107 MNFZGZHRQZXDLQ-UHFFFAOYSA-N 446.692 3.628 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(I)c(O)c(OC)c1)[C@@H](C2)C3=O 587427904 LNLLQUCEDXGRKO-BBATYDOGSA-N 438.217 3.503 0 1 IHAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597336 YNLZLCKDIARRRO-REWPJTCUSA-N 436.416 3.899 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754383 JMVSCVBGVPHKPL-UBJHAHFGSA-N 427.358 3.982 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587841585 RJBKEABALQKVIR-ZMZPIMSZSA-N 427.339 3.757 0 1 IHAF O=C(O)CCC[C@]1(c2ccccc2I)NCCc2ccc(O)cc21 963329609 PMBGKCCAJBGKEP-LJQANCHMSA-N 437.277 3.641 0 1 IHAF COc1ccc([C@H]2Oc3cc(OC)ccc3[C@@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963352177 KFOALQNBGDZUQI-RSXGOPAZSA-N 447.487 3.510 0 1 IHAF COc1ccc(-c2nc(N3CCOCC3)sc2/C=C/C(=O)Nc2ccccc2N)cc1 1857594342 CLCUXEYGKOVHRK-ZHACJKMWSA-N 436.537 3.889 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]45C)[C@H]3CN2C1 2356518134 GWXNHKPESIETNT-CSFUVBHZSA-N 431.661 3.534 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356654379 SZMNSNNCTHEFOE-YGZQXFOLSA-N 432.557 3.621 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356753113 UCMNVQWKZHALAW-FZAXITKTSA-N 446.628 3.800 0 1 IHAF CCOC(=O)c1cc(-c2cccc(OCc3cccc(C(=O)N4CCOCC4)c3)c2)on1 45323464 NTEUSYFSFLKFCF-UHFFFAOYSA-N 436.464 3.570 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@H]1O 72139763 CGKHAKNUNHIBMG-PWRODBHTSA-N 449.378 3.683 0 1 IHAF O=C(CCC(=O)N1CCCCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73223418 AXBPWWGIJSRLDR-UHFFFAOYSA-N 443.503 3.669 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(Cc1nnc(N)[nH]1)(C3)C2 101491194 XPZZGFYZXQKDHB-KUYGYRGTSA-N 443.979 3.752 0 1 IHAF COP(=O)(OC)[C@@H](C)OC(=O)COc1ccc(Br)cc1Br 103218298 UXYCBZBDXDXGHU-QMMMGPOBSA-N 446.028 3.966 0 1 IHAF CCCCc1ccc(Oc2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2F)cc1 103301152 USJWJJGWOZWVDB-NRFANRHFSA-N 441.436 3.692 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 169361545 XLAGJGYXKBDIQM-AMBUQOMCSA-N 432.571 3.809 0 1 IHAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c[nH]2)CC1 299827345 GFPMUONSWFKVFX-VCOUNFBDSA-N 446.551 3.940 0 1 IHAF O=C(CCc1nc2cccc(OC(F)(F)F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024320 VBITYFFSSRUTSQ-UHFFFAOYSA-N 434.403 3.946 0 1 IHAF Cc1nc2[nH]c([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2cc1Br 587036944 BRPHITSJZGHMED-SECBINFHSA-N 433.335 3.776 0 1 IHAF C[C@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573619 TWFAEFSQVCAUHK-NFBKMPQASA-N 434.404 3.842 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCC(=O)N(C[C@H]1CCCCO1)CC2 587582730 NVCGVEJNDZFGOM-VEDVITAVSA-N 437.492 3.674 0 1 IHAF CCOc1ccc(-c2nn(C(=O)N3CCSCC3)c(=O)c3ccccc23)cc1OCC 587671512 SOFLJXOIYQNPTD-UHFFFAOYSA-N 439.537 3.878 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587771180 VZMPQULCQBQYPO-NSPYISDASA-N 427.314 3.875 0 1 IHAF Cc1cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)n1CCCN(C)C 962647171 UXKGOMXMXLUEEC-JYFHCDHNSA-N 434.584 3.793 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1sc(N3CCOCC3)nc1-c1ccccc1)NCC2 962929298 IRUSZTJLCGWFMD-QFIPXVFZSA-N 448.592 3.584 0 1 IHAF CC[C@H](COC(C)=O)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@@H](C)C[C@H]1C 2356476627 HUJYPQDJLWLYGI-HTFKZTIWSA-N 443.540 3.971 0 1 IHAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 13661406 ISXDTMVXKAPUDE-YJBOKZPZSA-N 427.497 3.919 0 3 IHAF C=CC(=O)Nc1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 61958566 MMXVXFHNVVQSJD-UHFFFAOYSA-N 443.555 3.864 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CCOCC1 4296874 CWEILZUDTXKKNE-TZIWHRDSSA-N 432.879 3.828 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H]1CC[C@H](C(=O)O)C1 6005274 CSXXRAMOLIGYIL-JENIJYKNSA-N 448.560 3.669 0 1 IHAF O=C(NC[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2ccccc2[nH]1 27520738 SBGDHLCIQZJORP-JOCHJYFZSA-N 426.451 3.895 0 1 IHAF CC(=O)O[C@@H]1[C@H](CF)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27871432 RYOLFVXMMUXDGW-GBJTYRQASA-N 439.654 3.727 0 1 IHAF CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1 28827202 IYVNWXVITPCUMO-DEOSSOPVSA-N 427.495 3.929 0 1 IHAF CNc1nc(N[C@H](C)c2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 45317280 JPEHXTOINFQYPS-VFNWGFHPSA-N 442.523 3.861 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1coc(-c2ccccc2C)n1 82070669 QBQQOYVNTKBKLJ-LJQANCHMSA-N 428.577 3.787 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1OC 82209305 XTRBJHHXMGFNHY-PZWMJONBSA-N 428.573 3.844 0 1 IHAF C[C@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211142 OPYUTQXLLBVJHP-INIZCTEOSA-N 428.492 3.516 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82219733 JNADESSOPKAWLA-WQHLHRCGSA-N 442.478 3.954 0 1 IHAF OCC1CCN(c2nc3ccccc3nc2C2CN(c3ccc4ccccc4n3)C2)CC1 144498627 CACMHUKREFIDRF-UHFFFAOYSA-N 425.536 3.991 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2 255287671 ZRIGWQMDPBPSHA-FZKGSUHTSA-N 448.644 3.880 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586947197 YLQWHJAEEWIQME-LLVKDONJSA-N 441.340 3.697 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2c1 586956060 RTWGYLIVSOXBEZ-UHFFFAOYSA-N 440.308 3.718 0 1 IHAF Cc1nn(Cc2nc3cc(Br)cc(C(=O)O)c3[nH]2)c(C)c1Br 586979100 QHRYNKXWFCIBMJ-UHFFFAOYSA-N 428.084 3.648 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(Br)c(F)c3[nH]2)s1 587024347 WKZBYXMRDIXXEM-UHFFFAOYSA-N 428.287 4.254 0 1 IHAF Cc1c(Br)cnc2[nH]c(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)nc12 587196709 VQPXHBMGXQMUDU-LBPRGKRZSA-N 425.327 3.945 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587239683 NFPIRRRABNGHAP-SRVWHDFXSA-N 449.573 3.521 0 1 IHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@]21CC(=O)c2cc(C)cc(N)c2O1 587413937 UIFSVXQIBDMXPB-RDGATRHJSA-N 447.443 3.561 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2ccc(I)cc21 587466691 AZXWKFBDYHQRHN-IBGZPJMESA-N 449.244 3.762 0 1 IHAF CN1CCN(c2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2F)CC1 587556871 KRJZSMDQSCJXAT-RCZVLFRGSA-N 434.467 3.986 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCOCC2)nc2ccccn12 587586562 ITKABYFPDVBENU-HYBUGGRVSA-N 443.459 3.579 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587607236 LNCNUWKQZCCUEM-NFBKMPQASA-N 440.473 3.515 0 1 IHAF CCN1c2ccccc2[C@]2(CS1(=O)=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587841744 CITNCERTSJOYFY-BUXKBTBVSA-N 439.350 3.536 0 1 IHAF CN1CCN(CCN2CC3[C@@H](c4ccccc4)CC(N(C)C)(C[C@@H]3c3ccccc3)C2)CC1 653873344 GOXCZSPNBZZLFJ-GMJLJOIUSA-N 446.683 3.827 0 1 IHAF NC1CCN(CC[C@@]2(c3ccc(Cl)nc3)c3c(F)cccc3C[C@H]3CCCN32)CC1 963100960 LFCJRUVEABWFML-HYBUGGRVSA-N 428.983 3.951 0 1 IHAF CCOC(=O)CCC(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963630111 BPXRIDBESPVGRZ-CPJLOUKISA-N 440.540 3.783 0 1 IHAF COCOc1ccccc1OCCNC[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 1772625471 RTQVMPUWTJFEJK-XMMPIXPASA-N 449.547 3.997 0 1 IHAF Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21 1772634563 JJGHZALDUUMGCU-UHFFFAOYSA-N 436.265 3.593 0 1 IHAF C[C@@H](C1CC1)n1cnc2c(OCc3cccc(C(F)(F)F)c3)nc(=NCCN(C)C)[nH]c21 1857618552 XZEIDPBNOOFUDE-AWEZNQCLSA-N 448.493 3.791 0 1 IHAF COc1cc2c(cc1OC)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)CC2 1857763209 SABCAEDCLZILPC-UHFFFAOYSA-N 438.455 3.754 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCCC1(F)F 1857772523 QXCRPUQZLUEKII-KKSFZXQISA-N 436.524 3.995 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1)N1CCOC[C@@H](Oc2ccc(C(F)(F)F)cc2)C1 2356300915 ZPKJGLUYKKZLLK-INIZCTEOSA-N 435.851 3.827 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@@]3(CO)C1=C2 2356444499 XTZQCANTSHHQLQ-SDHSZQHLSA-N 426.509 3.656 0 1 IHAF CC[C@H]1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O 36382438 JDJIBZXGTZEZKN-MRXNPFEDSA-N 430.350 3.967 0 3 IHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489268 LUBCAYSPSCIIIH-UNMCSNQZSA-N 446.588 3.599 0 1 IHAF COC(=O)[C@@](CC1=CC[C@@H]2C[C@H]1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2503854 KRNSZNGJVDXPDI-IDHHARJASA-N 431.476 3.822 0 1 IHAF O=C1C[C@@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccccc2Cl)C1 6041911 IJIHYAYVEBCUAM-GJZGRUSLSA-N 431.275 3.576 0 1 IHAF CCN(Cc1ccc(C)cc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21 9937190 LLUOMPCPLLZZJN-UHFFFAOYSA-N 441.531 3.569 0 1 IHAF OCCCNCc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1 11786889 ITENZFOIEBZTCU-UHFFFAOYSA-N 428.939 3.826 0 1 IHAF CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 29042580 BMPPBAASXPGLJV-UHFFFAOYSA-N 433.531 3.860 0 1 IHAF CNC(=O)c1ccc(C)c(Nc2nc(N3CCCC3)nc3c2cnn3-c2ccccc2)c1 29048392 DMLMAKLBRHWXPO-UHFFFAOYSA-N 427.512 3.827 0 1 IHAF CCCCN(C)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 34860253 WEFZYZHUHWGACA-XZOQPEGZSA-N 440.540 3.881 0 1 IHAF CS(=O)(=O)Nc1ccc(CCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1 45340029 QPFWHHDALKWIKE-UHFFFAOYSA-N 430.357 3.526 0 1 IHAF CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1 71282347 FWRCIZRDCWWLEA-UHFFFAOYSA-N 437.487 3.645 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCCCC2)co1 82074473 GIYPEZBKTLNTTH-HSZRJFAPSA-N 447.535 3.978 0 1 IHAF CNC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709692 BZKSKMLVLBFGTP-KNBMTAEXSA-N 446.498 3.763 0 1 IHAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC)[C@H]1c1c(F)cccc1Cl 169726943 SDDLRWPVGZJTTG-APWZRJJASA-N 433.867 3.540 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195121856 ZTBMQQJACTZZDN-HXIVSQTMSA-N 429.516 3.520 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccno4)c3)cc2Cl)CS1(=O)=O 219668380 PGOFVLPJWBFJQT-SFHVURJKSA-N 436.946 3.529 0 1 IHAF NC1=N[C@]2(CO1)c1cc(-c3cncc(OCC(F)(F)C(F)F)c3)ccc1OCC21CC1 220714066 DSXZHBCAGPUTHY-HXUWFJFHSA-N 437.393 3.741 0 1 IHAF CN1CCN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@@H]1C(F)(F)F 221609998 RTBJKRIAGXUNPJ-OAQYLSRUSA-N 446.448 3.818 0 1 IHAF Cc1nc2[nH]c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)nc2cc1Br 586928532 BYGDXAIKMGUGTM-UHFFFAOYSA-N 429.727 3.503 0 1 IHAF O=C(CCc1nc2cccc(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023855 KPZZVQXBZYTRBY-UHFFFAOYSA-N 429.303 3.810 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)CCC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569732 HAJFEDYLFZFQBI-ICSRJNTNSA-N 441.480 3.987 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(-n2cnnn2)cc1 587859497 JUQXVNRGVOIOOS-UHFFFAOYSA-N 429.267 3.920 0 1 IHAF Cc1cc(-c2nc(-c3ccc(OC[C@H]4COC(=O)N4)c(F)c3)no2)cc(NC(C)C)n1 653764333 CZFRNCLZVNRTAE-HNNXBMFYSA-N 427.436 3.554 0 1 IHAF COc1cccc2cc3c(nc12)[C@@H](c1ccc(OCCN(C)c2cnccn2)cc1)NCC3 963068023 PXAHSRVYYTWUOJ-RUZDIDTESA-N 441.535 3.784 0 1 IHAF CC[C@@]1(c2c(C)nn(C)c2C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963156376 ILOWMVXJMLRWQO-SANMLTNESA-N 448.567 3.988 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccc(C(F)(F)F)nc3)cc2n1 1857551951 BBVHIXYOFUQRHY-UHFFFAOYSA-N 431.349 3.627 0 1 IHAF N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 61927595 XPHMWBJXANJUFI-HNNXBMFYSA-N 442.488 3.795 0 3 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)NCc1ccccc1F 785017 CEIBSZWPBAVNMX-YSWHEONWSA-N 440.515 3.603 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NCCCN2CCCC2)cc1 4039915 GFJJPICQXJNQIN-IRLDBZIGSA-N 426.586 3.508 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCN1CCOCC1 4212415 JXSCNWNJVGUMHY-PKTZIBPZSA-N 431.577 3.548 0 1 IHAF CC[C@@H]1CN2CCc3c([nH]c4cccc(OCOC)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 13473308 FRHHUUGKNXWCTO-SZAQSYAXSA-N 428.529 3.799 0 1 IHAF O=C1CCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26382594 GUAKGWYDXPBRKT-ISKFKSNPSA-N 425.523 3.782 0 1 IHAF O=C(CCc1ccccc1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28124646 BCZATBDSXZATKS-OAHLLOKOSA-N 431.776 3.813 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@@H]1CN(Cc2ccccc2)CCO1 29209383 INLLPUJBUVGMGG-GOSISDBHSA-N 431.964 3.732 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1cc2cc(I)ccc2cc1OC 29469268 GCZXCWWIJNGSKF-INIZCTEOSA-N 438.309 3.667 0 1 IHAF C[C@H](CO)Cc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 34208294 DHUKEKJJKQRFSO-AWEZNQCLSA-N 446.550 3.762 0 1 IHAF CN(C)C/C=C/c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 35879472 CTZLIARLNXSXGL-FNORWQNLSA-N 432.517 3.778 0 1 IHAF CCN(CC)CCOc1ccc2c(c1)S(=O)(=O)c1cc(OCCN(CC)CC)ccc1-2 82154680 IEYIIJMTZDSVDX-UHFFFAOYSA-N 446.613 3.941 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874552 UXWFLCHGNOUGGB-ZRRKCSAHSA-N 441.575 3.742 0 1 IHAF COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2F)c1 95893913 HOUNTBOUHWREHQ-SDHSZQHLSA-N 432.495 3.824 0 1 IHAF COc1cccc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)oc12 100281427 IAWQBNSJOKBSGX-VQTJNVASSA-N 430.416 3.581 0 1 IHAF O=C1N[C@@H](Cc2c(-c3ccccc3C(F)(F)F)[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 103300873 VSKOYQMIMDTNGG-OALUTQOASA-N 427.426 3.886 0 1 IHAF C#Cc1cccc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)c1 118502721 HCDAFYYDNGDVKN-UHFFFAOYSA-N 446.532 3.749 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@H]2CC=C(C3CC3)CC2)cc1F 225215807 OKVTUGYIFITIOD-HNNXBMFYSA-N 448.560 3.899 0 1 IHAF COC(=O)c1cc2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2cc1OC 586922718 YUTVVKXDMMKUBI-UHFFFAOYSA-N 436.489 3.999 0 1 IHAF COC(=O)c1cccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c12 586936000 KZYBRBKJHYKICU-QGZVFWFLSA-N 447.582 3.739 0 1 IHAF CCOC(=O)Cc1ccc2nc(-c3ccc(OC)cc3I)[nH]c2c1 587179863 HTMUHVFKMUYRAM-UHFFFAOYSA-N 436.249 3.949 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCN([C@]3(C)CCN(C(=O)OCC)C3)CC1)CC2=O 587474543 GAPSLBKRSQHDCB-HSZRJFAPSA-N 430.545 3.765 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1COC(C)=O)CC2=O 587474943 IMSIVXOMOFRANX-FYSMJZIKSA-N 447.528 3.869 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)nc1N1CCOCC1 587552037 MMJBZSFLGQURFF-DENIHFKCSA-N 438.867 3.980 0 1 IHAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595151 JEYFJAPFBUHODG-URXFXBBRSA-N 442.464 3.779 0 1 IHAF C[C@]1(CSc2nnnn2-c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607504 MWCIPXGGGFFADY-WMZHIEFXSA-N 446.488 3.881 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(C(F)(F)F)ccc4C3)n2)c1 1772638902 HTNJKCJFVBYIGH-UHFFFAOYSA-N 428.418 3.556 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]1C2 2356323925 FTNKYROKGZYOEU-UOFJDZAFSA-N 428.525 3.760 0 1 IHAF COC(=O)C1=C[C@@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@@H](O)C(C(=O)OC)=CCC1 2356499761 KBQKZBYGDQCBTJ-RBBKRZOGSA-N 434.529 3.581 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054563 NJOJMMKMAVBDLT-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4080594 HNFNKKFIDYWHET-FYYLOGMGSA-N 425.529 3.778 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CCOCC1 4215577 CPLBKQHKUVOOKG-WOJBJXKFSA-N 434.533 3.585 0 1 IHAF CCN(CC)CCCCC1CCN(CC(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)CC1 5807582 JVGJXYDMHHAVDU-HXUWFJFHSA-N 428.621 3.832 0 1 IHAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@H](O)c4ccccc4)cc[nH]c3=O)nc12 28703490 LQRBWXDBMNHGCK-FQEVSTJZSA-N 426.480 3.558 0 1 IHAF COc1c(Cl)ccc2c1C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2 49068028 QCQRRMYGQYYPJB-UHFFFAOYSA-N 425.872 3.865 0 1 IHAF CC1(C)CO[C@]2(C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@@]2(C)O 49784201 QERJFMLMUWJMIL-HMZYDTBOSA-N 448.644 3.880 0 1 IHAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1coc2cc3occc3cc2c1=O 71342012 NDZPSQQHVYIEHV-NRFANRHFSA-N 430.416 3.868 0 1 IHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(F)cc1 82140285 XDGUUDRHDKUHHJ-UHFFFAOYSA-N 449.530 3.801 0 1 IHAF COc1ccc(CCN2[C@@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1OCCc1ccccc1 101417995 QCBXRMVDVAHCPR-BUGXLXJQSA-N 429.560 3.620 0 1 IHAF CC(=O)N1CCc2c(c3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)C1 103255621 AELRCLFDFRISOS-UHFFFAOYSA-N 447.354 3.854 0 1 IHAF CCCCN1C(=O)[C@@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142075822 DOVLOSPLRAFAIB-GATLKJJBSA-N 425.573 3.759 0 1 IHAF N[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CC[C@@H]1F 142977475 LPHDIQKURFDTPO-YOEHRIQHSA-N 439.445 3.689 0 1 IHAF COC[C@H](COc1cc(C(F)(F)F)nn1C)NCc1cc2ccccc2nc1Cl 169328798 MSXNDVHDZANSBZ-CQSZACIVSA-N 428.842 3.824 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@@H]2c2ccccc2Cl)cc1 299861969 IXKTZYSXGKMTDA-GCJKJVERSA-N 439.924 3.962 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299878083 IJBWTHCAEIKGDB-JEWAVWJGSA-N 446.954 3.703 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343374 BPKYTZBKHNPITB-RDPSFJRHSA-N 432.407 3.835 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN1CCOCC1)(c1ccc(Br)cc1)O2 587370287 DQVQKKGVTULTBS-NRFANRHFSA-N 431.330 3.533 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1cc(I)cc(C)c1N)[C@@H](C2)C3=O 587428105 NJVNJLWLCKQPFN-LIRRHRJNSA-N 435.261 3.853 0 1 IHAF COc1cc2c3c(c1)O[C@@H]([C@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)[C@@H](C2)C3=O 587430236 SMAORCGCPPJZPC-ZJBJCVSYSA-N 431.529 3.769 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(COc4ccccc4C(N)=O)c1)[C@@H](C2)C3=O 587431538 GVMDZVJEEFWVTP-UQBPGWFLSA-N 445.471 3.870 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1Cl)CC2=O 587491565 LIGAZQBYXGLGBE-SJKOYZFVSA-N 438.933 3.569 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590567 SRAQDGWGNOLJCK-OFVILXPXSA-N 445.427 3.912 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3oc(C)nc3C)c(=O)c3ccccc23)c(O)c1 587664611 GCSGRHTWLUNYII-UHFFFAOYSA-N 432.480 3.909 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587759897 ICWVLBLNGLEVKN-ZTFRIQLXSA-N 429.330 3.799 0 1 IHAF CC(C)Oc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1CO 962622137 ABYUPGRMARNILO-KXBFYZLASA-N 425.403 3.553 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)(F)F)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cn1 962627072 KOXKWRJEQHYOEY-RNODOKPDSA-N 425.451 3.562 0 1 IHAF Cc1c([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cnn1C 963178602 DLHNIMWNSUGJFB-DZGCQCFKSA-N 441.759 3.806 0 1 IHAF CC(C)[C@H](NC(=O)C1CCOCC1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772648843 VMUIUWCHOCDDBU-INIZCTEOSA-N 429.533 3.691 0 1 IHAF COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC 1857537942 WHLYPCOWHNPVQS-UHFFFAOYSA-O 439.919 3.607 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 1857540234 CKDAUWLSGDDWBI-MZKRTTBSSA-N 440.436 3.991 0 1 IHAF CC(C)(C(=O)NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C(F)(F)F 1857754726 VYLZSBLGYLCVCW-HNNXBMFYSA-N 440.428 3.692 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC(C)(C)C[C@H]3C=C(CO)[C@@]12O 2356439344 NSKSXJALDJPPSI-FADAQUJCSA-N 436.932 3.711 0 1 IHAF COC(=O)CCC=C[C@H](O)[C@H](O)CCCCCC=C(Br)Br 2356670210 FFPKKWNJQCYPHB-OLZOCXBDSA-N 428.161 3.799 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cccc(F)c1 2356862488 VBLOKSREIFHVCJ-NQIIRXRSSA-N 449.507 3.910 0 1 IHAF CC(=O)Nc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)ON=C2c2ncccc2C)cc1 61908023 IXGNPOKUGLRJLV-JOCHJYFZSA-N 428.492 3.680 0 3 IHAF CN[C@@H](CC(C)C)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 13312238 KZJXTFYSFSJGRN-INIZCTEOSA-N 445.199 3.986 0 1 IHAF biogenic CCc1nc2c(n1Cc1ccc(-n3cccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2 29393994 OOEJDMPSOGBATM-SAPNQHFASA-N 443.511 3.659 0 1 IHAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCC1 95894068 SYOZJVNHLARLHX-QZNHQXDQSA-N 435.524 3.593 0 1 IHAF Cc1csc([C@@](C)(O)c2nnc(Nc3cnn(Cc4c(F)cccc4F)c3)s2)n1 103283791 RUBXKEUIPGVNOW-GOSISDBHSA-N 434.497 3.825 0 1 IHAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl)C(=O)N1CCCC1 137466164 CWFNBBAVJVDIHQ-OAHLLOKOSA-N 430.965 3.804 0 1 IHAF C=CC(=O)NCCOc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC 141586577 YACUBMNTTJLMIY-UHFFFAOYSA-N 434.830 3.995 0 1 IHAF C/C=C/c1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144920536 CRNTTXALEKVKBO-POTYOEOXSA-N 430.426 3.888 0 1 IHAF CO[C@H]1CCN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C1 169706667 IHZYLBRZDYWZPZ-INIZCTEOSA-N 430.516 3.853 0 1 IHAF Cc1cncc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1 226002017 RRLPBQKISGLNMQ-LLVKDONJSA-N 436.825 3.797 0 1 IHAF COc1cc([C@H]2OC[C@]3(C)[C@@H](c4cc(OC)c(O)c(OC)c4)OC[C@]23C)cc(OC)c1O 238785419 WMBGFAAYQOSHMX-MOUTVQLLSA-N 446.496 3.988 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255266226 SPOIYSFQOFYOFZ-RJBFXBIISA-N 449.632 3.594 0 1 IHAF N=C(N)[C@@H]1C=C(Cn2c(C(=O)OC[C@@H]3CCC[C@@H](C(=N)N)C3)cc3ccccc32)C=CC1 263621025 SDPCOHPMBQGZNR-YZGWKJHDSA-N 433.556 3.979 0 1 IHAF in-vitro CCCCNS(=O)(=O)c1ccc2nc(-c3c(Cl)c(C(F)(F)F)nn3C)[nH]c2c1 587116263 BFSVLTBXJRUBHS-UHFFFAOYSA-N 435.859 3.714 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cc3c(cc1OCC(=O)OCC)OCO3)CC2=O 587491703 PFKAPQUENTVAHF-IBGZPJMESA-N 428.437 3.722 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 587560744 FKXIPFMZHYKBIJ-QNRRCFITSA-N 431.492 3.931 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cccnc3OC)c(=O)c3ccccc23)cc1OCC 587672282 SWJJHHRARRSVMA-UHFFFAOYSA-N 445.475 3.953 0 1 IHAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(CN2CCN(C)CC2)cc1 653738905 NQQGDNBOZWWGMY-UHFFFAOYSA-N 447.539 3.539 0 1 IHAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(CN)nc3)cc2NC(=N)C1 1772621667 KLWFNTIYSMIFKL-UHFFFAOYSA-N 434.544 3.617 0 1 IHAF O=C(c1nn(-c2ccccc2)c2c1C[C@@H](NCCc1cccc(O)c1)CC2)N1CCCCC1 1857574449 VTLIUVKSLLYGQP-NRFANRHFSA-N 444.579 3.894 0 1 IHAF COC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857577636 FKDNAYJDYZOGBN-UHFFFAOYSA-N 430.892 3.560 0 1 IHAF COc1c(CC=C(C)C)c(O)c(Cc2c(O)cc(O)c(C(C)=O)c2O)c(O)c1C(C)=O 1857611472 HNGJELHTRBDUTG-UHFFFAOYSA-N 430.453 3.728 0 1 IHAF CC(=O)OC[C@H](CCC=C(C)CO)CCC[C@H](CCCC1=CCOC1=O)COC(C)=O 2356427811 NPBNPINBNGLHLS-FGZHOGPDSA-N 438.561 3.888 0 1 IHAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@@]34[C@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356552562 UPWHPXWDXJPLIO-WKUIAAEWSA-N 442.552 3.988 0 1 IHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@@H]1O 2356786350 ANTNWUJILMFTJJ-OFVILXPXSA-N 443.540 3.960 0 1 IHAF CCOC(=O)CSc1nnc2cc(CN3CCCC3)c(-c3ccc(Cl)cc3)nn12 1659244 SQYAGHZKEGCNEG-UHFFFAOYSA-N 431.949 3.696 0 1 IHAF O=C1C[C@@H]2[C@@H](c3ccccc3)[C@@H]3C(=O)c4ccccc4NC(=O)[C@H]3[C@]2(O)c2ccccc2N1 5850404 BZVXSMHETRHAGD-MUPGJOOLSA-N 438.483 3.697 0 1 IHAF Cc1c2cnn(CC(=O)NCc3ccccc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1 8611293 DUFSNFQDHPCDQY-UHFFFAOYSA-N 434.927 3.833 0 1 IHAF CC(C)c1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523132 FXCQFMQQYXADPE-UHFFFAOYSA-N 431.540 3.529 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561161 UIVKNRTZXOCUIF-BWACCXLESA-N 448.412 3.546 0 1 IHAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCC[C@@H]3CO)nc21 13834640 HEZJNVQXFLZZTE-MRXNPFEDSA-N 434.466 3.999 0 1 IHAF COc1ccc([C@@H]2[C@@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104111 UWUUTKKGLWWIFR-LOSJGSFVSA-N 449.595 3.986 0 1 IHAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)c2c(n3CCC(=O)O)CCCC2)cc1 28344496 HAPWZCGYFISNAG-UHFFFAOYSA-N 428.510 3.804 0 1 IHAF O=C1NC(=O)/C(=C/c2ccc(OC[C@H]3COc4cc(Br)ccc4O3)cc2)S1 28714332 BAQRTFHZKSTUQR-CGWJPAAUSA-N 448.294 3.992 0 1 IHAF O=C(O)c1ccc(COC[C@H]2CCC(=O)N2c2ccc([C@@H](O)Cc3ccccc3)cc2)o1 36486822 UAXKGIZARLQFTR-IRLDBZIGSA-N 435.476 3.966 0 1 IHAF C[C@H]1CC(=O)c2ccc(N3CCN(C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1 66156756 MLWMWKMYRSHCPJ-SFHVURJKSA-N 449.576 3.762 0 1 IHAF Cc1noc2c(Cc3ccccc3)nn(Cc3n[nH]c(=S)n3-c3ccccc3)c(=O)c12 84616582 KERDWBUKORLQKK-UHFFFAOYSA-N 430.493 3.575 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCC1 85595321 PDXFAIVRSNOIAK-NDWVNKNYSA-N 428.481 3.753 0 1 IHAF biogenic,in-vitro CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(CCC)[C@H](C)CO2 95688376 COGTYPOCQQQYGQ-SVMVAKDDSA-N 433.593 3.641 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95894020 AQZIKIIOMMPBNH-VJBWXMMDSA-N 434.442 3.594 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95894079 RIFWPBNOCRQOJN-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF COc1cc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1 100618793 RJJHSJYURZSXQW-QFMRLBMFSA-N 428.492 3.847 0 1 IHAF Cc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114345282 JMHMGIHHTONCMK-HNNXBMFYSA-N 426.480 3.858 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nccc(N(C)CC4CC4)c3F)C2)cc1 169709335 YZVWRASWPGGPEW-HRAATJIYSA-N 426.536 3.922 0 1 IHAF Cc1ccc(-c2noc(C3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccc(CO)cn12 206115138 XCYDGRAVLMZAMV-UHFFFAOYSA-N 439.422 3.950 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(F)cc2)on1 221672831 TWNZHXTWQYYGKW-FIXISWKDSA-N 447.854 3.803 0 1 IHAF N#Cc1nc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1N1CCCC1 221971176 MNFUPTZNXIHFBU-UHFFFAOYSA-N 427.512 3.591 0 1 IHAF COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1 253681879 FTXAKSJEBVGKHR-HDICACEKSA-N 449.555 3.866 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 253778413 HXNCWXPBJHJBEB-PSXRRJEGSA-N 437.543 3.853 0 1 IHAF C[C@@H]1[C@@H](O)C(=O)O[C@@]12CC[C@@]1(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1CC3 255258543 PFDASSVZAKOTME-FTVCHDJNSA-N 432.601 3.745 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 299849691 GHCZAUBVMUEKKP-GEGWJVETSA-N 449.632 3.594 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@]3(C)Cc4ccc(F)cc4C(=O)O3)nc2c1 587172650 JCFYHZLDBJTLHV-IBGZPJMESA-N 433.233 3.879 0 1 IHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587256567 KYLHAYFCKOZGBC-SECBINFHSA-N 438.244 3.826 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587609043 BDKLDCDQTPITSV-KOSHJBKYSA-N 445.500 4.378 0 1 IHAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC[C@@H](CO)C3)nc21 653799727 ZYHZCINGHGLKPH-GFCCVEGCSA-N 435.311 3.636 0 1 IHAF NC(=O)N1CCc2sccc2[C@]12C(C(=O)O)=CN(Cc1ccccc1)c1ccccc12 962717646 URZDHVOWQKDEAV-XMMPIXPASA-N 431.517 3.917 0 1 IHAF Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC(O)C2)cn1 1772588979 RQXQMRIQQCVHCJ-UHFFFAOYSA-N 444.413 3.784 0 1 IHAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)ccc1Cl 1772606081 NUNZLRGECIOCGX-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF CCN(CC)CCN(C)C(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857753712 CJODDVNCVVQEBF-UHFFFAOYSA-N 434.569 3.934 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@H](c1cccnc1)N(C)C2=O 4733305 ACJUMISZHGMFOV-RPWUZVMVSA-N 445.519 3.668 0 3 IHAF COCc1ccc(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(-n3nc(C)cc3C)cc2)o1 12297460 FSBWVDINLKOCGY-NRFANRHFSA-N 436.512 3.862 0 3 IHAF Cc1nn(CCC(=O)NCCc2ccccc2Cl)c(=O)c2nn(-c3ccccc3)c(C)c12 15936750 DTZOXGVUDDMXHD-UHFFFAOYSA-N 449.942 3.601 0 3 IHAF NC(=O)CCCC[C@@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1 13766521 NNDAUEZKYMUEKL-UPVQGACJSA-N 425.550 3.788 0 1 IHAF C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1 13795961 FVAOOUVFQCEVRD-ZIAGYGMSSA-N 445.951 3.603 0 1 IHAF COc1ccc(CCNC[C@@H](O)COc2ccc(CCOCC3CCC3)cc2)cc1OC 25971235 VRRJKJKRWMVGEE-HSZRJFAPSA-N 443.584 3.635 0 1 IHAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)O2 27426238 CAEMWTIZSYCXJB-DVECYGJZSA-N 440.565 3.979 0 1 IHAF CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](SC(C)=O)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341 33964915 AWBIHEQMHXXWNX-KEESSRIGSA-N 427.566 3.709 0 1 IHAF in-vivo CCC(=O)N1C[C@@H]2[C@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 49124717 OVUUJSWTQQWBBJ-PWIZWCRZSA-N 438.399 3.612 0 1 IHAF COc1cccc(OC)c1-c1cnnc(NCc2nc3cc(NC(C)=O)ccc3s2)n1 95581154 HLYRVDIDJNHOPK-UHFFFAOYSA-N 436.497 3.736 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO 95878123 XYEQKLCFBNFNNF-YMVVMYQSSA-N 431.511 3.831 0 1 IHAF C[C@@]1(C(=O)Cc2nccs2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 96177855 VSCBLJSISYBOFQ-QFIPXVFZSA-N 448.556 3.701 0 1 IHAF COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C(=O)C(C)C 100761482 QGYQHGWHZCMPIT-YYIAUSFCSA-N 441.309 3.583 0 1 IHAF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccc(F)cc4)CC3)cc21 100894610 LIGOMQHAAOKMIO-UHFFFAOYSA-N 438.503 3.503 0 1 IHAF OC[C@@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303362 MKSKANAVVSFYNL-AWEZNQCLSA-N 448.376 3.826 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936919 BTSHHJQHTVNSLW-YPXMDURNSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)nn3)nc21 169706774 CRHUKNBYXYKXBS-OAHLLOKOSA-N 431.548 3.672 0 1 IHAF C[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)cnc2F)C[C@@H](C(F)(F)F)OC(N)=N1 221043732 VFSFJNSLXGLHOI-LIRRHRJNSA-N 445.380 3.660 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226117795 LZAUUZOANIOYOF-UISHXFLQSA-N 449.767 3.517 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)/C=C(/C)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)C[C@H](O)[C@@H]1C 238784972 LLGRHTFEBLFXIE-FHBVSZNKSA-N 436.589 3.950 0 1 IHAF COc1cc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2cc1Cl 586941707 NAMKCFRFQMINER-UHFFFAOYSA-N 444.944 3.923 0 1 IHAF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(I)cnc2[nH]1 587065056 KXKJKBSZOLARMD-UHFFFAOYSA-N 443.628 3.616 0 1 IHAF CCC1=C(C)N[C@@H]2N(CCC[C@]23Oc2cc(O)ccc2C(=O)[C@@H]3c2ccc(F)cc2)C1=O 587344540 GYQGFTJBRHYCAA-FTBPSBKWSA-N 436.483 3.865 0 1 IHAF COc1cc2c(cc1OC)[C@]1(CCC[C@H](N3CCC(CN(C)C)CC3)C1)N(C)[C@@H](C)C2 962640031 YJYQJEJWOKFNIW-NDIWIEOSSA-N 429.649 3.992 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccn3c(Br)cnc23)N1 962970395 GUVOSIHSDYYRQT-IAQYHMDHSA-N 442.647 3.717 0 1 IHAF CCOC(=O)c1nn(-c2ccccc2)c(C)c1[C@]1(C)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033197 QIHSFFGGNUFADT-MRDQGFSESA-N 444.535 3.674 0 1 IHAF C[C@]1(c2ccc(NC(N)=O)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194668 QFPDQBMGVZBRSA-MAUKXSAKSA-N 427.810 3.712 0 1 IHAF CC[C@]1(C)C=C[C@@]2(CC1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963700845 GJTRBGYCKGTIJH-KEKSMWEKSA-N 448.563 3.762 0 1 IHAF C=CN1CC[C@@H]([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)C1=O 963914326 HPMUFEQBASDGNA-QZTZHPFYSA-N 428.529 3.839 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccnc2)C4)c1 1772634439 BILZCYGLJAWJQE-GOSISDBHSA-N 432.549 3.557 0 1 IHAF CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO)Cc1ccccc1 1772637300 MPNICXIXNBEDOD-KRWDZBQOSA-N 433.537 3.810 0 1 IHAF CCCS(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)CCC)ccc3o2)cc1 1772649042 MUSNXRCOWVRSMH-UHFFFAOYSA-N 437.543 3.798 0 1 IHAF C[C@H](NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2 1857535322 POCTUQSAEGYQQP-HNNXBMFYSA-N 430.508 3.617 0 1 IHAF C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@@]1Cc1ccccc1 1857546881 SXCHLPYUCIEXAY-GKGAZJARSA-N 428.532 3.730 0 1 IHAF COc1ccc(-c2nc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)no2)cc1OC 1857549656 NKELMXRNOCZPPQ-UHFFFAOYSA-N 433.346 3.900 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@H](C[C@H]3C)C1(C)C 2356632850 IPAOSRZLXCPVNC-INWJVYNLSA-N 436.548 3.708 0 1 IHAF O=C(Nc1ccc2c(c1)OCCO2)O[C@@H]1COCCN(c2nc3ccccc3s2)C1 2356700325 ICBMMHQGPCBFSC-HNNXBMFYSA-N 427.482 3.521 0 1 IHAF CCc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2nc3ccccc3s2)nc1=O 101740322 RZJKYRDPQKDHGT-UHFFFAOYSA-N 438.534 3.841 0 3 IHAF COc1ccc(CC(=O)N[C@@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc1OC 199715689 PUTOAMYKORSTDA-LJQANCHMSA-N 430.932 3.597 0 3 IHAF Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2OCC(=O)N1Cc1ccc(F)cc1 203465604 JRJSAMAVQXXZGU-DEOSSOPVSA-N 443.482 3.929 0 3 IHAF c1ccc2sc(N3CCCN(Cc4nc(-c5ccc6c(c5)OCO6)no4)CC3)nc2c1 11813284 LKGJEDFDWKKLNK-UHFFFAOYSA-N 435.509 3.787 0 1 IHAF COc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@]2(C)[C@@H]3C(=O)N(C)C)cc1 13497254 VEBAWMVXUXDVKE-BBTUJRGHSA-N 431.945 3.597 0 1 IHAF O=C(NC[C@H]1CCCO1)C1CCN(C(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 20597761 DOXGGICRUNSZBM-LJQANCHMSA-N 437.565 3.839 0 1 IHAF COc1c(Cl)cc(Cl)cc1CN1C(=O)CNC(=O)[C@H]1Cc1c[nH]c2ccccc12 71280483 CCPCLVJTMNEWFI-GOSISDBHSA-N 432.307 3.553 0 1 IHAF C[C@@H]1CNc2c(NCc3ccccc3F)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211169 SKHNGLXPEOFJLN-MRXNPFEDSA-N 430.483 3.949 0 1 IHAF COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ncc32)cc1NC1CCN(C)CC1 95579220 SQSQBLYTFZOXAG-UHFFFAOYSA-N 448.976 3.750 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCC2)[C@@H](CO)N3)c1 95869347 IFMNCQOXQVXLGN-ZTCOLXNVSA-N 433.552 3.532 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893886 GHDCMJZJKVDBNT-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF O=C(CC(F)(F)F)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166632788 GYSIJEOPFJWSSJ-UHFFFAOYSA-N 448.445 3.952 0 1 IHAF C[C@@H](CO)CCC(=O)[C@H](C)[C@H]1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 255236398 MRGRBSUIYSKSGN-DKUPAJTLSA-N 444.612 3.898 0 1 IHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Br)cc2[nH]1 586965230 UBZJRADOGARPBY-UHFFFAOYSA-N 432.351 3.782 0 1 IHAF COC(=O)CC(CC(=O)OC)(C(C)=O)c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587098417 RHTUUVSNVDIPLE-UHFFFAOYSA-N 445.471 3.708 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN(C)C)c(Br)c1)[C@@H](C2)C3=O 587413381 NRKRYHRNUKCKTF-BTYIYWSLSA-N 432.314 3.887 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C 587488590 QHDWJPSZYKWDBZ-WDEBQMKVSA-N 445.512 3.620 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587767807 JURAXSMRLFIHAT-CNBXIYLPSA-N 446.320 3.700 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587794748 GNNSEJWRQPCLLL-ZSEKCTLFSA-N 438.337 3.508 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587796379 KDLXNMDPOXPWLX-MPBGBICISA-N 444.341 3.716 0 1 IHAF C[C@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@@H](C(F)(F)F)N1 1772577243 FIVYBYGNDSMHNJ-ZSEKCTLFSA-N 446.448 3.864 0 1 IHAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2ccc(C(F)(F)F)cc2s1 1772613511 YCVSCGDLMJAJFN-AWEZNQCLSA-N 440.447 3.509 0 1 IHAF Cc1cc2c(cc1Cc1ccc(-c3cscn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)CC2 1772655230 NXEBCMOLCSKJGS-ZEQRLZLVSA-N 434.561 3.857 0 1 IHAF O=C(NC1(c2ccc(F)c(F)c2)CC1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F 1857640042 JGKCHRCBECRAAV-UHFFFAOYSA-N 438.471 3.744 0 1 IHAF CCN(CC)C[C@H](C)NC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857755367 YQKPETSYHYDYSV-INIZCTEOSA-N 434.569 3.980 0 1 IHAF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C)C[C@@]3(c4ccoc4)OC[C@]14[C@@]1(C)C[C@@H]1[C@H](OC(C)=O)C[C@@]24O3 2356501739 LSJYCAIKQIVBMC-PSRUWEHJSA-N 444.524 3.948 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356512426 SRTGQBIWSBCVSM-RULXCKQOSA-N 448.644 3.735 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2COCCN2C(=O)CCCc2ccccc2)on1 205210893 IQURVSHAIVXZOI-QFIPXVFZSA-N 433.508 3.527 0 3 IHAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 2487173 LNZMFJONZHTOMV-LJQANCHMSA-N 433.618 3.758 0 1 IHAF COc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2F)c1 9439382 CQXNQEPZTLGLRZ-UHFFFAOYSA-N 426.469 3.838 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)ccc1[S@@](C)(=N)=O 13982702 GJVPWZGJUOVEBA-PQIHIXOVSA-N 428.356 3.508 0 1 IHAF CCN(CC)C[C@H](O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289256 RNIMVALSZBLGMI-MRXNPFEDSA-N 445.365 3.646 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCCCCN(C)C)co2)cc1 82069203 JBULDXRMMATCQG-JOCHJYFZSA-N 449.551 3.876 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC[C@H]3CCCN3C)co2)cc1 82069210 XEWVXEAFYXIAMN-YADHBBJMSA-N 447.535 3.629 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1 95864698 WURMUEGYIMHJAL-HSZRJFAPSA-N 449.595 3.708 0 1 IHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO 169695345 UGPPTQGKXRFYKI-PKTZIBPZSA-N 447.487 3.816 0 1 IHAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 253693453 WSWGAWAOUISRKA-NSZLKXBBSA-N 440.975 3.570 0 1 IHAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@@H]3[C@H]2c2ccccc2)CC1 253695492 NMJWDYVOSVBLEX-NNDHNKOGSA-N 430.596 3.767 0 1 IHAF COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccc(F)cc3c2)CC1 473248281 MTZVFISNUGZYGT-UHFFFAOYSA-N 436.531 3.715 0 1 IHAF CC1=C(c2ccc3nc(-c4cc(I)ccc4F)[nH]c3c2)NNC(=O)C1 587182403 KAZSYKDRSMPUNC-UHFFFAOYSA-N 448.239 3.729 0 1 IHAF O=C(O)CC[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612460 UULNTZUYJJXJOM-RDGATRHJSA-N 448.427 3.885 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587771930 GTHWRZUHPGMUKO-WBGLRBOOSA-N 441.341 3.583 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(N3CCOCC3)nc3ccccn23)N1 587776935 ZEMDNABSYNJFKH-DJJJIMSYSA-N 445.336 3.696 0 1 IHAF C=CC(=O)NC1([C@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772648081 GKHQYWVFWRHIKE-LJQANCHMSA-N 443.507 3.633 0 1 IHAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CC[C@H](N)C4)cc3n2)cc1Cl 1857599744 SGJRNXFWXKGOOW-INIZCTEOSA-N 443.979 3.531 0 1 IHAF O=C(O)C1CCN(c2ncc3c(NCc4ccc5c(c4)OCO5)c(Cl)ccc3n2)CC1 1857604338 LTVSZMFMEUUBMI-UHFFFAOYSA-N 440.887 3.925 0 1 IHAF Cc1ccccc1-c1cccc(N2C[C@H](N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1 1857647906 QLZKOLKDRJMHKM-OAQYLSRUSA-N 446.576 3.682 0 1 IHAF CC[C@H](N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@H](CC)C(F)(F)F)[nH]1)C(F)(F)F 1857656409 SDUBFPITPDQUSW-AOOOYVTPSA-N 442.795 3.936 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@H](NCc3ccccn3)CO[C@@H]12 2356856136 RXPRIKNOCUYZJN-YCAMKHIRSA-N 447.491 3.747 0 1 IHAF CO[C@@H](c1ccccc1)c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1 11815757 NPUJEVDXNHQOFK-QHCPKHFHSA-N 431.496 3.582 0 3 IHAF COc1cc2c(cc1OC)[C@H]1C(=O)c3c(OC)cc4c(c3O[C@H]1CO2)CCC(C)(C)O4 3197716 CVQCSURDIPGMJV-VQTJNVASSA-N 426.465 3.936 0 1 IHAF biogenic,in-vitro CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCOC)c1 4153368 JKULQOCPJKRUDP-FYYLOGMGSA-N 426.513 3.729 0 1 IHAF Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1 12603330 NXZHUCUNBNXMDK-RTBURBONSA-N 427.570 3.959 0 1 IHAF biogenic N=C(N)Nc1cccc(C(=O)Nc2cccc(S[C@@H](CC(=O)O)c3cccnc3)c2)c1 13589304 MCZPQFLXNKWNJM-IBGZPJMESA-N 435.509 3.947 0 1 IHAF C[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 13785263 VDRFPLUIQRTPGT-RSTHYOILSA-N 441.483 3.672 0 1 IHAF Cc1ncccc1[C@@H](CO)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 13833165 KBEAGBIQEIUGAW-AREMUKBSSA-N 429.564 3.790 0 1 IHAF O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=NC[C@@H]4O)c1)CCCC2 13861947 XFACVNHRKQEKLU-QHCPKHFHSA-N 444.535 3.849 0 1 IHAF O=C(CCS(=O)(=O)c1ccc(Br)s1)N[C@H]1CCCc2ccccc21 20137282 IZZYKTLGZMYCFL-AWEZNQCLSA-N 428.373 3.868 0 1 IHAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12 28957645 BXUFOTJKNXPVHP-UHFFFAOYSA-N 441.900 3.750 0 1 IHAF CCCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5 40498319 LZTLVWCCEHZVHM-JVYHVUEVSA-N 425.569 3.554 0 1 IHAF CCNC(=O)c1cc(C(=O)NCC)n(-c2cccc(-c3ccccc3OC(F)(F)F)c2)n1 66260029 HILKCEUXVKEJQW-UHFFFAOYSA-N 446.429 3.937 0 1 IHAF CCCC[C@H](CC)CNc1nc(N2CCC(C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82128503 PQFAXHSZGFZGOS-INIZCTEOSA-N 443.592 3.977 0 1 IHAF CCOC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82153662 SPKCYOPXMPDDFL-UHFFFAOYSA-N 427.548 3.996 0 1 IHAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C1CC(F)(F)C1 96272646 WKIWJYRJQNQEGF-MRXNPFEDSA-N 442.445 3.828 0 1 IHAF O=C1[C@@H]2[C@H]3O[C@@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccccc1 101396362 OHYGOJAFSXIBLN-KIHHCIJBSA-N 425.440 3.595 0 1 IHAF COc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@@]1(O)c1ccc2c(c1)NC(=O)CO2 116257388 KKWVJTOMPUCLJP-QHCPKHFHSA-N 436.851 3.533 0 1 IHAF O=C(Nc1ccc(CN2CCNCC2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1 144044333 ADYQSHCYLPBPNP-UHFFFAOYSA-N 448.615 3.683 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-c4ncccc4F)C[C@@H]3C2)n1 167199512 BTDYWOOJOQDJLW-IAGOWNOFSA-N 435.478 3.642 0 1 IHAF N[C@H](CNc1nc(-c2ccncc2)nc2c(/C=C/C(=O)O)csc12)Cc1ccccc1 223681633 NLLUSJFAVQLYRM-DKFQHHCZSA-N 431.521 3.833 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1nc3cc(Cl)ccc3o1)C2 226058287 KILDPDDYNRRECB-GMBSWORKSA-N 434.887 3.920 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1 299857062 DSAZIMVNBOYSQB-UHFFFAOYSA-N 443.555 3.843 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@@H](O)CC 299881402 NYGVUNHYFIRBIE-RYGJVYDSSA-N 436.549 3.613 0 1 IHAF CSc1sc(-c2nc3cccc(C(N)=O)c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920775 XYMYAAHXSKOMKF-UHFFFAOYSA-N 429.976 3.948 0 1 IHAF Cc1c(Br)cc2nc(CCNS(=O)(=O)c3ccc(Cl)nc3)[nH]c2c1C 586941791 BOWQZMVBQNLVQP-UHFFFAOYSA-N 443.754 3.512 0 1 IHAF NS(=O)(=O)c1cccc2nc(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)[nH]c12 587068732 XRWXTQDITPBRTD-UHFFFAOYSA-N 439.884 3.976 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1)CC2=O 587482310 ZPOJYNHCLFEWQJ-WAIKUNEKSA-N 433.501 3.621 0 1 IHAF Cn1cc(Br)c(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)n1 587654597 VNTOBMDPEZICCV-UHFFFAOYSA-N 445.223 3.526 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587738657 BWXHXRMHTXQBID-LRTDBIEQSA-N 435.337 3.853 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587833028 DTNZLHZUIVRYQS-GIPWTMENSA-N 436.277 3.658 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)/C(=C/c1ccccc1)NC(C)=O 587868210 XNCJAYBRBLTOFJ-YVLHZVERSA-N 430.386 3.790 0 1 IHAF COc1ncccc1C(=O)Nc1cn2nc(-c3cn(C)nc3-c3ccc(F)cc3)ccc2n1 1772608343 JTPBRCQXWNUQMI-UHFFFAOYSA-N 443.442 3.592 0 1 IHAF CCN1C[C@@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CC1=O 1772621784 XJBSPTFPPPHAOU-AWEZNQCLSA-N 444.413 3.792 0 1 IHAF C[C@@H](c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3ccncc3)nc21 1772639744 ONSMCOQYXXRVFK-HNNXBMFYSA-N 433.479 3.841 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1 1857752116 VIXKCXIELHNOAH-NRFANRHFSA-N 442.585 3.535 0 1 IHAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4ncn(C(C)C)n4)cc3)c2cc1OC 1857760003 LXTIWDCJKKZUDS-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2CC(C)=CCC[C@@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O 2356595727 QZBVUJFNAUZPBE-PCUWJALOSA-N 434.529 3.796 0 1 IHAF COc1ccc([C@@H]2C[C@H]3Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@]3(O)c2ccccc2)cc1 2356622675 LQYJRWROYVBAKF-KRWYSWARSA-N 434.488 3.736 0 1 IHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)C[C@@H]1OC[C@]34CC[C@H](O)C[C@]3(O)C=C[C@]2(O)[C@]14O 2356660397 FCROIUZMIRXNTR-YZRSETMWSA-N 448.644 3.578 0 1 IHAF COc1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1OC 61926522 MDEIGLFXALDEQD-RUZDIDTESA-N 448.475 3.505 0 3 IHAF O=C(Nc1cccc(C(F)(F)F)c1)C1=CN2CCN(Cc3ccc(F)cc3)C(=O)N=C2O1 205224428 FUBZSRAHMXFUHO-UHFFFAOYSA-N 448.376 3.948 0 3 IHAF CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(N3CCC[C@H]3CO)nc21 27330868 WCJAURMCYZHMEO-HNNXBMFYSA-N 434.466 3.999 0 1 IHAF COC(CN[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1)OC 28124980 FUXZKJRJNUZTKJ-BWKNWUBXSA-N 434.492 3.703 0 1 IHAF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc(C)c2)C1 82145517 OXGVUNRKOGUZMF-CTNGQTDRSA-N 449.599 3.771 0 1 IHAF O=C1NCCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 95547975 PZHUDBDNTWZLRQ-ISKFKSNPSA-N 440.538 3.574 0 1 IHAF Cn1cc(-c2ccc(CN3C(=O)[C@]4(CCN(CC(F)F)C4)c4ccccc43)c(F)c2)cn1 95585998 RZNQWDQABWGYIJ-DEOSSOPVSA-N 440.469 3.982 0 1 IHAF O=C(NCC1CCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12 95595726 HNBWPZHTNYWHBV-UHFFFAOYSA-N 440.507 3.657 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95709262 HWMHPCBKMVFHMO-JGGRACFLSA-N 441.547 3.606 0 1 IHAF CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccc(F)cc4)CC3)c[nH]c2c1 103227684 QXUXOQOTSGNEAP-UHFFFAOYSA-N 443.544 3.816 0 1 IHAF O=C1c2cc(OC[C@@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 103271949 SMIHOUHIZOXAND-INIZCTEOSA-N 427.403 3.564 0 1 IHAF COc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC[C@H]1CN(C)CCO1 114821938 GQHKXXVKPUENOH-CYBMUJFWSA-N 432.883 3.884 0 1 IHAF Cc1ccc(C)c(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c1 168479926 ARCXDGPPQNKKNF-ZFFYZDHPSA-N 449.639 3.740 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 194998235 LLYKFTJDMLXUDK-RZVOFDQPSA-N 433.548 3.542 0 1 IHAF Cc1c(-c2ccc(F)cc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 201146356 LOCCROWNKPBTNX-OAHLLOKOSA-N 436.535 3.632 0 1 IHAF CN(c1ncc(F)cn1)[C@H]1CCc2c(CC(=O)O)c3cc(OC(F)(F)F)ccc3n2C1 203541271 FUSCEXLXJSZISK-LBPRGKRZSA-N 438.381 3.547 0 1 IHAF COc1cc2c(cc1OC)CN(C[C@@H](O)COc1cccc(CNC3CCCC3)c1)CC2 219774207 DWUWWPGCKJJQRU-HSZRJFAPSA-N 440.584 3.534 0 1 IHAF CCOc1ncc(Br)cc1C(=O)N1[C@H]2CC[C@H]1[C@H](COc1ccccn1)C2 226044562 OEKHYRONKWZPTE-QRTARXTBSA-N 432.318 3.710 0 1 IHAF COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587407629 DELJKUDZMOECKB-QHCPKHFHSA-N 437.404 3.562 0 1 IHAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)O 587597843 WOGOQECXPHCOJS-XUZZJYLKSA-N 436.416 3.741 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587740940 ZBDWVMQQVDVGDS-YPMLDQLKSA-N 428.298 3.683 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(=O)N(C[C@@H]3CCCCO3)CC2)N1 587768853 MULSFPPCWNHTMD-IVZHQMGZSA-N 439.369 3.899 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCC 587797687 MYWZZUDPEZSRRZ-HKMRUAMVSA-N 444.341 3.860 0 1 IHAF Oc1cc(O)nc(SC[C@]2(C3CC3)NC3(CC3)Cc3ccc(Br)cc32)n1 961613136 GQEUHBBGQJTCLQ-LJQANCHMSA-N 434.359 3.726 0 1 IHAF CCOC(=O)c1ccccc1[C@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962918642 JCNAXUONLDXPCV-JYFHCDHNSA-N 449.478 3.902 0 1 IHAF N=c1nc(-c2cc(Cl)ccc2CO)[nH]c(=NCc2ccc(Oc3ccccc3)cc2)[nH]1 1857601187 BNAFRDCCLQHZAN-UHFFFAOYSA-N 433.899 3.923 0 1 IHAF O=C(NCCNc1nccc(-n2ccc3cccnc32)n1)c1ccc(C(F)(F)F)cc1 1911572645 CPUVQUDZOKRPDT-UHFFFAOYSA-N 426.402 3.676 0 1 IHAF COc1ccc(COC[C@@H]2[C@H](O)CC[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 2356507693 ZVOWBNRTVCGAKR-GBESFXJTSA-N 432.513 3.801 0 1 IHAF Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2C[C@H]2CCCO2)c(C)c1 4093078 JDWIHDJZLOIOSK-LJQANCHMSA-N 443.617 3.791 0 3 IHAF COC[C@H]1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 15074521 GAYIHJJBXFHGHP-KRWDZBQOSA-N 438.959 3.655 0 3 IHAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4ccccc4)no3)C2)cc1 61929367 MAOYEOSNVGELBI-FQEVSTJZSA-N 446.507 3.583 0 3 IHAF COc1ccc(C[S@@](=O)c2ncccc2C(=O)Nc2cc(C)nc(C)c2)c(OC)c1 3826696 PKZCOQYQGMAVLN-PMERELPUSA-N 425.510 3.671 0 1 IHAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1nccc2ccccc12 13589859 GCNYQSFKRKWGIK-QFIPXVFZSA-N 439.471 3.913 0 1 IHAF CCN(CC)c1cc(C)nc(N(CC)c2ccc(S(C)(=O)=O)cc2Br)n1 13794492 MEFQGRNJRJHFMP-UHFFFAOYSA-N 441.395 3.955 0 1 IHAF CCCCCOc1ccccc1/C=C/C(=O)Nc1cccc2c1O[C@@H](c1nnn[nH]1)CO2 28001396 WVDLRLOBRVVPMZ-DRUFCSCSSA-N 435.484 3.933 0 1 IHAF COc1cc2c(cc1OC[C@@H](O)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28952688 PRDQUWAZRMHOPI-FQEVSTJZSA-N 444.487 3.761 0 1 IHAF Cn1c(=O)c(-c2ccccc2Br)cc2cnc(NCc3cccc(N)c3)nc21 58582742 XRICZAYMCVEQRW-UHFFFAOYSA-N 436.313 3.952 0 1 IHAF COCCNC(=O)c1ccc2c(c1)/C(=C(\c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2 84741611 NAHZLQDLUYGRTF-FCQUAONHSA-N 438.487 3.850 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)NC(C)C)C23CN(Cc2ccc(OC)cc2)C3)cc1 95663847 HTPABLMLMHTOAD-MUERSZOSSA-N 449.595 3.861 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccsc3)cc2[nH]1 136525082 LNLFKGDYGMJJPB-QFIPXVFZSA-N 434.477 3.652 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCOC1 261102696 GSEFGWJFHUAOCL-CEMLEFRQSA-N 426.601 3.903 0 1 IHAF COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC 299829769 VHKSBRCYWXHCJN-UHFFFAOYSA-N 441.491 3.856 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 586925629 HZBMEAYCRHRKEQ-UHFFFAOYSA-N 442.722 3.593 0 1 IHAF O=C(CCc1nc2ccc(Br)c(F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024373 XOYJULSZXQUKET-UHFFFAOYSA-N 447.293 3.949 0 1 IHAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105371 ZYCOCGGMVDSKGU-HSZRJFAPSA-N 441.443 3.641 0 1 IHAF CC(C)(C)OC(=O)N1C[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(F)(F)C1 587131950 GNRWCPKSUPLZGS-ZCFIWIBFSA-N 427.761 3.946 0 1 IHAF Brc1ccnc2[nH]c(-c3ccc4ncc(I)n4c3)nc12 587186275 GSXWYYONTKITHA-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CC1=C[C@]2(CC(=O)N1C[C@H]1CCCO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343106 RQJTXWPEVBBPFU-RZPHLTDDSA-N 437.467 3.944 0 1 IHAF C[C@@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](N1CCCCC1)S2 618007502 AKURGGGGTNIEOA-QZMQVMSPSA-N 430.618 3.536 0 1 IHAF O=C1N[C@H](n2nc(C3CC3)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N[C@H]2CCCC[C@H]12 618016506 YOGJYITYZKNNSF-RXUCKGLISA-N 437.588 3.650 0 1 IHAF CNC(=O)COc1cccc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962637795 PINBCKBCAMLOPG-HOFKKMOUSA-N 427.548 3.648 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(Cc1c(C)n[nH]c1C)N(C(=O)c1ccccc1N)CC2 963135868 DEFJVEHIQZMUEZ-VWLOTQADSA-N 434.540 3.782 0 1 IHAF Cc1nc(O)c(C(N)=O)cc1[C@]1(C)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833851 YBYPGTFPSPFPMG-SANMLTNESA-N 442.519 3.664 0 1 IHAF CN(C)C(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1 1857640707 MOJLDADXMLCYRL-UHFFFAOYSA-N 431.905 3.691 0 1 IHAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)cc1 2356866359 WFCAAMIWEFQOOG-DPLHUUCSSA-N 449.668 3.812 0 1 IHAF Cc1cc(C)n2c(S[C@H](CNS(=O)(=O)c3ccccc3)c3ccccc3)nnc2n1 3651253 LFZVVLAFCFTDHE-LJQANCHMSA-N 439.566 3.553 0 1 IHAF Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2sccc23)cc1 20516305 MDTGODLQSSATKN-UHFFFAOYSA-N 445.570 3.707 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCCCF)[C@H]2O5 29253651 ITTWYDBAQLVMMH-KNLIIKEYSA-N 445.575 3.727 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 35000778 XWZAXTGZXFCRFU-SANMLTNESA-N 437.603 3.912 0 1 IHAF COc1c(N2CC[C@@H]([C@H](C)N(C)C)C2)c(F)cc2c(=O)c3c(O)nsc3n(C3CC3)c12 71316844 LXGUTKQICOKDDJ-NWDGAFQWSA-N 446.548 3.576 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(C(=O)Nc2ccc(F)cc2)CC1 95872070 BTGJIKOGACELSD-HXUWFJFHSA-N 438.503 3.518 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H](CO)N3C)cc1 95878328 ONKATLIHLUFQGM-LNBJVWSJSA-N 443.547 3.700 0 1 IHAF CCOCc1c(C(=O)NCc2ccncc2)cnn1-c1ncc(C)c(-c2cccs2)n1 96273270 FJDMQJPDCNVHKQ-UHFFFAOYSA-N 434.525 3.561 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(F)F 100761653 FKZOXEDUAJXTNL-IXYNUQLISA-N 435.252 3.666 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2c(OC[C@@H](O)CO)cccc21 103285426 ZEMNZDISTRWQKY-HNNXBMFYSA-N 427.403 3.564 0 1 IHAF CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccn1 113760603 CRTFNLYUCMUSJG-UHFFFAOYSA-N 431.452 3.532 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@H]2c2ccccc2OCCCO)cc1 169696319 XPCGFASPIILZMD-NHCUHLMSSA-N 441.549 3.668 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4(C)C)c3F)C2)cc1 261162789 RDYQTNFIKSGSNL-OXJNMPFZSA-N 441.551 3.849 0 1 IHAF COC(=O)C[C@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338240 BYBMRMKQVLSCNA-ISKFKSNPSA-N 438.455 3.699 0 1 IHAF CCOC(=O)C[C@@]1(c2cnn(CC)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342842 QBGXGWVHHBDQPX-VWNXMTODSA-N 438.455 3.955 0 1 IHAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1OC 587386070 HTHQOTZXINPMRF-OAHLLOKOSA-N 439.249 3.906 0 1 IHAF CCCN(CCC)CCc1cccc2c1[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)C(=O)N2 587440789 QNOUCJZDRNBBON-BCHFMIIMSA-N 434.536 3.955 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587717073 FGHMSRDJHQKUIA-DYBLOJMWSA-N 430.268 3.632 0 1 IHAF COc1ccc2oc(N)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2c1 587743208 CNFPWNUJUGBTST-YYSFKGJASA-N 433.277 3.909 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587760182 JHZYMTNKHCVUKM-YEJXKQKISA-N 431.305 3.515 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1c(F)cc(C(=O)N(C)C)cc1F 587868096 JFQZDDBLKWGFMS-UHFFFAOYSA-N 426.345 3.942 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(OCCN3CCCCC3)cc2)N1 963228754 IVUOZYFXXGEIFP-LOSJGSFVSA-N 431.536 3.788 0 1 IHAF O=C(c1nn(-c2ccccc2)c2c1C[C@H](NCCc1cccc(O)c1)CC2)N1CCCCC1 1857574450 VTLIUVKSLLYGQP-OAQYLSRUSA-N 444.579 3.894 0 1 IHAF CC[C@@](C)(O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1 1857620003 UVJHZJFBKYRSRH-RUZDIDTESA-N 444.539 3.995 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@@]1(C)CO 2356460465 VZZVGXNXDKDINC-PXYBFLJGSA-N 432.693 3.907 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCN(C(=O)C3CCCCC3)C2)on1 61929448 LRVZWZDGYUTNGH-INIZCTEOSA-N 425.485 3.942 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@@H]2C(=O)N2CCOCC2)cc1 4045531 PPWFDUXUIGDQLK-ILBGXUMGSA-N 429.520 3.856 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561165 YDAFNZGJRSJYNL-KTJFZGEPSA-N 448.412 3.546 0 1 IHAF CSCC[C@H](NC(=O)c1ccc(NC(=O)c2ccccn2)cc1-c1ccccc1)C(=O)O 13781612 PGFKHGGLFYDGJT-NRFANRHFSA-N 449.532 3.937 0 1 IHAF CCOC(=O)/C=C1\C[C@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29470660 LTYGGIVFRIUKSF-TWQQJCIXSA-N 431.496 3.739 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)Cn1ccnc1 29565940 VXAFUEXPWHBEQW-AWEZNQCLSA-N 443.866 3.811 0 1 IHAF COc1cc(-n2ccnc(CCCc3ccccc3)c2=O)ccc1OCCN1CCCC1 40395065 DMXCMVHRPXVCAT-UHFFFAOYSA-N 433.552 3.891 0 1 IHAF CN1C(=O)[C@@](c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N 72182878 PKUREZXQXDANPA-XMMPIXPASA-N 434.519 3.551 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)co1 82069225 QIUDWIVBHKARRA-OAQYLSRUSA-N 449.551 3.875 0 1 IHAF O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)nc2ccc(-c3cn[nH]c3)cc12 95589146 OPAKYLFMNWKYEP-ZWKOTPCHSA-N 425.414 3.803 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101099779 LLYKFTJDMLXUDK-RCTJKOKOSA-N 433.548 3.542 0 1 IHAF COC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3F)C2)cc1 169709718 DSOCPXYSHNHKEX-XJKSGUPXSA-N 439.434 3.939 0 1 IHAF CCc1c(-c2cnc3ccc(N(CCO)c4cc(OC)cc(OC)c4)cc3n2)cnn1C 204172251 QMHOAFNGBZAYPM-UHFFFAOYSA-N 433.512 3.740 0 1 IHAF Cc1ccc(-c2csc(Cn3nc(C[C@H]4CN=CCO4)c4ccccc4c3=O)n2)cc1 209640028 RRTFTCWBSZFCFT-SFHVURJKSA-N 430.533 3.889 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)cc2)o1 218232951 HEDYPYHSULZALW-FIXISWKDSA-N 447.854 3.803 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC[C@H](C)C4)ncc3Cl)C2)cc1 261085368 CLWIPIDWGOEBIU-TWOQFEAHSA-N 443.979 3.831 0 1 IHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cccc(C(N)=O)c3[nH]2)c1C=O 586967751 FLLWLMLYZJHZKM-UHFFFAOYSA-N 439.928 3.973 0 1 IHAF Cc1c(-c2nc3ncc(I)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029267 LAEUDPYTWKMRQA-UHFFFAOYSA-N 449.277 3.712 0 1 IHAF COC(=O)C[C@]1(CNC(=O)OCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511104 IZXURZLUOOOBQA-VWLOTQADSA-N 437.492 3.759 0 1 IHAF COC(=O)C(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587649270 OPAAHRLFHLJRGV-UHFFFAOYSA-N 426.277 3.901 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N3CCC(C(N)=O)CC3)c2c1 587649307 PINLLFDDNBJGLT-UHFFFAOYSA-N 431.945 3.594 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccnn3CC)c(=O)c3ccccc23)cc1OCC 587670243 QREOQLGRNKSBRV-UHFFFAOYSA-N 432.480 3.766 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OC 587765665 DDJOYHOHIQIBBB-PSLIRLAXSA-N 441.297 3.641 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768268 TZKABQWZKRJKIO-PEBXRYMYSA-N 446.364 3.880 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1nc3nonc3nc12 587799519 ZSKBHQKGEKWEPZ-GWNMQOMSSA-N 438.260 3.721 0 1 IHAF COC(=O)c1cc(Cl)ccc1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962632127 ISKRTKDWLVGGJU-LPHOPBHVSA-N 443.805 3.888 0 1 IHAF COc1ccc2c(c1OC)[C@@](c1ccccc1CN1CCN(C)CC1)(C1CC1)N(C)[C@H](C)C2 962642707 WKVAWEXGJLDPFP-NGOKVRLYSA-N 449.639 3.981 0 1 IHAF CC(C)n1cc([C@@]2(C(F)(F)F)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)cn1 962660389 HEZKRPUKSTXNDZ-RTWAWAEBSA-N 432.446 3.917 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2c(OC)ccc(OC)c21 963634106 JEMOMXNZTCEFAX-SGANQWHYSA-N 436.508 3.751 0 1 IHAF CN=c1[nH]cc(C(=O)OC(c2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12 1857769789 JPJGTQKFWIRNKU-UHFFFAOYSA-N 425.448 3.794 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C4=CCCN5CCC[C@@H]2[C@@]45C[C@H](C)[C@H]3O)ccc1O 2356695515 JUXDPHXWDQRBQF-FNHRYBSASA-N 439.552 3.527 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=CN[C](N)C=C2)Cc2cc3ccc(=O)oc3cc2O1 2356836638 JAUJNWGKLBUZCS-VWLOTQADSA-N 435.500 3.636 0 1 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C 15936679 RJPZXNCZLFGYTO-ZQDYSYBYSA-N 440.883 3.810 0 3 IHAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1ccccc1 199363027 UESQYTKBADGRGJ-FQEVSTJZSA-N 425.573 3.623 0 3 IHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489269 LUBCAYSPSCIIIH-IRLDBZIGSA-N 446.588 3.599 0 1 IHAF O=C(N/C(=C\C=C/c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 13124831 DLUJQPACKBLSCO-IFDQERIXSA-N 441.325 3.635 0 1 IHAF O=C1[C@@H]2[C@@H]3O[C@@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccccc1 13675724 OHYGOJAFSXIBLN-NVPYSNMXSA-N 425.440 3.595 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)C3CCCCC3)c2=O)cc1 25208414 SNXQFUPGJUDMPE-XLIONFOSSA-N 449.551 3.635 0 1 IHAF biogenic CCC(=O)Oc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 29544159 YUZYXBQHGIBAPM-MWTRTKDXSA-N 425.437 3.607 0 1 IHAF NC(=O)/C=C/c1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40488558 HVJBIJGJCDCLAM-IHABXLNPSA-N 446.290 3.783 0 1 IHAF Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(NC(=O)OCc2ccccc2)cc1 71295228 ZDPYBWXNXMKLOY-UHFFFAOYSA-N 442.932 3.948 0 1 IHAF CC(=O)N1CCN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccc(F)cc2)CC1 82140377 YJVGUZPSIDSCBZ-UHFFFAOYSA-N 439.535 3.579 0 1 IHAF CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1 95580910 SZJHDTJNNRUMTM-UHFFFAOYSA-N 437.546 3.814 0 1 IHAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(S)n1-c1ccccc1 95593007 SPDQDBBZUFDVFH-UHFFFAOYSA-N 441.516 3.552 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 118937049 ILVZNZHXRYGRGV-UHSIJWKHSA-N 448.644 3.880 0 1 IHAF endogenous,in-man CN1CCC(C(=O)N2CC=C(c3ccc(NC(=O)N4Cc5ccncc5C4)cc3)CC2)CC1 166617113 WRYPCRSEMGMUDZ-UHFFFAOYSA-N 445.567 3.587 0 1 IHAF Cc1nc(N)cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)n1 203753626 PSCXYGVATWDZRW-UHFFFAOYSA-N 433.422 3.604 0 1 IHAF COc1n[nH]c(-c2cc(C(=O)N3CC(F)(c4ccc(C#N)cc4)C3)c(C)cc2C2CC2)n1 219095789 VZAUVLXMSFPCCT-UHFFFAOYSA-N 431.471 3.859 0 1 IHAF COc1cc(-c2cnc(C)nc2OC[C@H]2C[C@@H]2c2ccc3ccccc3n2)cn(C)c1=O 219590709 DVYVSHVGUMXEEV-MOPGFXCFSA-N 428.492 3.890 0 1 IHAF CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587105372 ZYCOCGGMVDSKGU-QHCPKHFHSA-N 441.443 3.641 0 1 IHAF COC(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587170694 FQPMMZPIBJBMER-UHFFFAOYSA-N 425.441 3.956 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cnn(C4CCN(C(=O)OC(C)C)CC4)c1)[C@@H](C2)C3=O 587431257 JFNWPODBLMZSAU-AVRDEDQJSA-N 425.485 3.562 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1)CC2=O 587481687 HAPPQEHTRVAUFK-KPZWWZAWSA-N 430.453 3.920 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cccc(Br)c12 587538810 BVFZVBOFWDEOMB-LAUBAEHRSA-N 438.233 3.964 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccc(O)nc3)c(=O)c3ccccc23)cc1OCC 587668403 BINHBNGJKUTKRC-UHFFFAOYSA-N 431.448 3.650 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587789715 FKMPWTVITFHRRH-WSVYEEACSA-N 429.289 3.711 0 1 IHAF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCN3CCNCC3)cc12 653717892 TZCZQYVTHMQXCR-UHFFFAOYSA-N 435.568 3.849 0 1 IHAF COc1cccc(C2=C[C@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)c3cc(O)ccc3O2)c1 962924706 UQTCDZRVWBUIGT-SQJMNOBHSA-N 433.435 3.816 0 1 IHAF Cc1nn(CCC(=O)O)c(C)c1[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959874 QVMULHFFDRXZTL-FQEVSTJZSA-N 437.462 3.734 0 1 IHAF Cc1cc(C(=O)NCc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857544170 UINPSIAOHHNWKG-UHFFFAOYSA-N 438.553 3.920 0 1 IHAF C[C@@H](OC1CCC2(CCCO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857592872 XPGRCKWHAJLFES-OKSICCMJSA-N 438.521 3.990 0 1 IHAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288338 AZIWMBCRDLDMDT-NMLBUPMWSA-N 437.506 3.699 0 1 IHAF CC[C@@H]1c2cc(C=O)cc(OC)c2O[C@@H]1c1cc(OC)c(OC(C)=O)c(OC(C)=O)c1 2356360353 DPHRHKOIRXCGKC-IIBYNOLFSA-N 428.437 3.994 0 1 IHAF CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2127842 YEVDIGQCJDBRNM-GOSISDBHSA-N 426.513 3.685 0 1 IHAF biogenic O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@@H](CCCc2ccc3c(n2)NCCC3)C1=O 3930883 YWGKJZDMSJRNNY-KNQAVFIVSA-N 449.551 3.762 0 1 IHAF N=C(N)c1ccc(COc2ccc3c(c2)CCN([C@H](CC(=O)O)c2ccccc2)C3=O)cc1 26574321 LJTHACNOIKFRMZ-HSZRJFAPSA-N 443.503 3.764 0 1 IHAF Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC[C@@H]4C)cc3C2=O)cc1 28884647 CVSDMGSLOOUFLF-IBGZPJMESA-N 433.552 3.786 0 1 IHAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3ccc(F)nc3)n2)oc1C 45315984 JXDOUBAASAWDFE-UHFFFAOYSA-N 429.521 3.962 0 1 IHAF COc1ccc2c(c1[C@@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O 59775351 GSLOHPSPTJDYHS-HMNCIZAVSA-N 426.465 3.544 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(C(C)(C)O)OC(=O)CC[C@@]3(C)[C@H]1C2 82123369 HXJGKPQYSSUARF-HNELABEUSA-N 444.524 3.631 0 1 IHAF biogenic O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(NC(=O)CF)cc2)cc1 95583266 CREFCFAJHQSGNR-UHFFFAOYSA-N 427.453 3.722 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5cccc(C)c5)C[C@@H]3N4)cc2)cc1 100106994 MWAJEJYEWNGANE-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF CN(C)C[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F 142926206 IIXGHCJWHUQEEN-HNNXBMFYSA-N 436.409 3.797 0 1 IHAF O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1 145735970 LPJJPPHJSYTROB-UHFFFAOYSA-N 445.972 3.985 0 1 IHAF Nc1ncc(-c2ccc(C(=O)NCC(F)(F)F)s2)cc1-c1ccc2c(c1)CCNC2=O 203850224 VJZAIUGFJVKKLA-UHFFFAOYSA-N 446.454 3.637 0 1 IHAF CN1CCN(CCc2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)CC1 206068139 RKWXBEGCIGADNZ-UHFFFAOYSA-N 428.385 3.584 0 1 IHAF Nc1cc(F)c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1N 587136940 LUZDTIVPUBBVDG-UHFFFAOYSA-N 431.880 3.988 0 1 IHAF O=C(COc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3)NC[C@H]1CCCO1 587509708 FCDJKYMSWURYAG-HOYKHHGWSA-N 435.520 3.946 0 1 IHAF COc1ccc2oc(N)c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)c2c1 587743631 DZDDBULWQGGIGG-NIVTXAMTSA-N 433.277 3.909 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587772757 WDOIJNCHPPWUQE-FKIZINRSSA-N 432.293 3.647 0 1 IHAF O=S1(=O)C[C@@]2(c3cc(Cl)ccc3O1)c1cccc(F)c1CCN2[C@H]1CCSC1 962710404 LPDGKHICIRZCPS-XOBRGWDASA-N 439.961 3.809 0 1 IHAF COc1ccc([C@@]2(Cc3ccncc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227041 MAISMANWDSSXSO-AZGAKELHSA-N 425.488 3.724 0 1 IHAF Cc1c(O)ccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C1CCCC1)N[C@H](C(=O)O)C2 963492038 PBGKUCULURVPQO-WYEJZRMESA-N 444.572 3.942 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]34CO[C@H]2[C@@H]41 2356495927 LEVFOQZSXJAMIP-QEYZJBADSA-N 426.509 3.968 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@@H](C=Cc1csc(-c2csc([C@@H](C)CO)n2)n1)OC 2356498951 NNHQJGYIKGOYDM-WOSRLPQWSA-N 438.571 3.730 0 1 IHAF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776887 SKDAUEQSQOKBBC-HNNXBMFYSA-N 426.469 3.535 0 1 IHAF CNCC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1 3594926 GCXUCNABIJKMRC-UHFFFAOYSA-N 433.468 3.931 0 1 IHAF CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1 13976300 AHSRGBXUKPJFAB-RUZDIDTESA-N 441.522 3.698 0 1 IHAF O[C@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 15206201 IADVUVVIWYXFFK-CBZNWHGESA-N 430.541 3.835 0 1 IHAF CCO/C(O)=C1\C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@H]1c1ccccc1OC(F)F 27724535 LNKDIPPYCQFNAZ-KOXKPCSVSA-N 447.438 3.976 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](F)C2 40864056 DKOQRQBPZWINDK-IDHHARJASA-N 449.514 3.717 0 1 IHAF COc1ccc([C@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)C(C)=NN2C(C)=O)cc1OC 72109017 YXAGKIXFQCZOMF-VXKWHMMOSA-N 428.485 3.793 0 1 IHAF CC(=O)NCCn1c(-c2ccoc2)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178881 IBDQBCSUXGELLK-UHFFFAOYSA-N 444.417 3.853 0 1 IHAF C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 118937028 ALWIMEGFKSOEQI-WNUXVMKFSA-N 446.628 3.801 0 1 IHAF endogenous,in-man COC1(c2nc(C)c(-c3cc(C(=O)N4CC(c5ccc(C#N)cc5)C4)ccc3C)[nH]2)COC1 142682738 AKGXERLXVUKVEF-UHFFFAOYSA-N 442.519 3.677 0 1 IHAF CN(C)CCCOC(=O)c1ccc2oc3ccc(C(=O)OCCCN(C)C)cc3c2c1 169328720 JOSKRLHZOLZKDC-UHFFFAOYSA-N 426.513 3.803 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169706966 CDTMFSSRDAJQQI-AWEZNQCLSA-N 430.386 3.513 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCC[C@@H](C)C4)ncc3F)C2)cc1 261168313 SJRWXGFQHPSBKR-LLGFUMIMSA-N 441.551 3.707 0 1 IHAF C=C(C)[C@H]1CC2=C(C(=O)OC)[C@@H](O[C@H](C)CC)C(=O)C=C(C)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2 299806151 MFAOJWKVAMAJML-NPTLFQPOSA-N 444.524 3.739 0 1 IHAF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC[C@H]1CNCCO1 299826144 STEWQXVUQLSMEZ-OAHLLOKOSA-N 445.317 3.512 0 1 IHAF O=C(O)c1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1F 586944994 APRACNFLLAGDPR-UHFFFAOYSA-N 437.499 3.669 0 1 IHAF COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2n1 586968986 FKCNTUGOAPTFQC-KBPBESRZSA-N 436.541 3.816 0 1 IHAF CC(=O)N[C@H](Cc1nc2ccc(OCCN(C)C)cc2[nH]1)c1ccc(Br)cc1 586984757 IQPVXQLSIURLTD-LJQANCHMSA-N 445.361 3.686 0 1 IHAF CCOC(=O)C1=C[C@@H](c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)C(=O)N(C)C1=N 587098817 WLOKGRKPCGCCAT-SFHVURJKSA-N 439.471 3.777 0 1 IHAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(Br)c(O)c2[nH]1 587181039 LSSVWUFWQLDLPS-ZETCQYMHSA-N 447.074 3.750 0 1 IHAF COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587394317 UENXMHGXMOZUEF-RUZDIDTESA-N 449.507 3.545 0 1 IHAF COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587447752 FIHJXTLRQBREAD-DJJJIMSYSA-N 427.305 3.690 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(Br)cc1)[C@@H]1CCNC1 963635690 NRHSRJQMGIFJGN-PGKMIFDNSA-N 431.374 3.854 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC[C@@H](CO)C2)nc2ccc(OC)cc12 1772606699 CPVSNOJFQPJTPG-KGOWKQEUSA-N 439.600 3.606 0 1 IHAF C[C@@H](n1cc(-c2cccc(Cl)c2)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857632978 ZESOQHCUQHPDAP-ZUOKHONESA-N 430.846 3.617 0 1 IHAF CCNC(=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 2356321706 LZQHVUJJOZYPFY-ILJWTUQUSA-N 435.634 3.511 0 1 IHAF Cc1c(Cl)c(O)c(CC=C(CO)[C@H](O)C[C@]2(C)[C@@H](C)CCC(=O)[C@H]2C)c(O)c1C=O 2356431826 HDMBFAOOJCPAHR-OZMKZVROSA-N 438.948 3.726 0 1 IHAF CC1=C[C@H](CN2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356864387 VUHPMPGHQYEXJI-HBMCJLEFSA-N 427.593 3.572 0 1 IHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1 72140950 ZWOQFOKTXDUHOQ-GOSISDBHSA-N 436.327 3.684 0 3 IHAF O=C(Nc1ccc(F)cc1)[C@H](CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 95570585 GXYYHCIBJITKNL-QFIPXVFZSA-N 435.499 3.817 0 3 IHAF O=C1O[C@@](O)(c2ccc(C(=O)O)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 26015956 JMKSBTHBIHNXTG-VWLOTQADSA-N 430.412 3.512 0 1 IHAF COc1ccc2c(c1)C[C@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]13)C2 26151441 NMXQLCMPKWCJFM-NYLOPXKBSA-N 426.553 3.915 0 1 IHAF O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1)c1ccc(-n2ccccc2=O)cc1 28822852 QADBQTBJESQGRH-RTWAWAEBSA-N 435.911 3.572 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2C)n2nccc2N1 38450301 VJWHCTILJSHJBD-DEOSSOPVSA-N 431.515 3.968 0 1 IHAF CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82196296 YBCIROKASVGMRQ-UHFFFAOYSA-N 448.548 3.511 0 1 IHAF Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12 88345968 FUFLATDMLLEZJE-UHFFFAOYSA-N 438.491 3.788 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95797518 LSELXQAPRLUSPO-OYRHQHFDSA-N 445.494 3.696 0 1 IHAF COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C)CCO1 114821346 KLCMTXVLRHGAEO-AWEZNQCLSA-N 432.883 3.884 0 1 IHAF Cc1c(C(=O)NCc2cn(C)cn2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118818125 REBUJABPOVYGPP-UHFFFAOYSA-N 437.529 3.589 0 1 IHAF CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccnc(C(=O)NC)c3)c2C#N)cc1 144005815 FYESXGROCPLGGI-UHFFFAOYSA-N 444.520 3.520 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169364737 YDAFNZGJRSJYNL-BLUJBFSNSA-N 448.412 3.546 0 1 IHAF COc1ccc(CNc2nc(N(C)C[C@@H](O)c3ccccc3)nc3c2NCN3C(C)C)cc1 169687098 SXMJHMZXVCFDNE-OAQYLSRUSA-N 448.571 3.865 0 1 IHAF COCc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695746 ZCAWJZZMAJUESN-SFTDATJTSA-N 447.491 3.690 0 1 IHAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709684 XAGQQRLOGRERNT-KXBFYZLASA-N 434.487 3.715 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](C)CN(C)C)c1 299883804 SAEMMZLCFRKKHF-BSDZUQITSA-N 439.556 3.642 0 1 IHAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1O 587387549 UOJAWQMRZNSFBE-AWEZNQCLSA-N 425.222 3.603 0 1 IHAF COc1cc(C[C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(OC)c1O 962674186 VUDLEUUABWBSOI-LOSJGSFVSA-N 436.508 3.514 0 1 IHAF CN1C(=O)C[C@H]2CN[C@]3(c4ccccc4C(=O)c4c3ccc(N)c4Cl)c3cccc1c32 963022787 HNCWZWHTQVCTTQ-ZJWNCGCPSA-N 429.907 3.812 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Cl)cc1C(=O)O 963154344 WYNNQXAPDGDGSU-ZIAGYGMSSA-N 438.889 3.831 0 1 IHAF Cc1ccc([C@]2(c3ccc(CN4CCOCC4)cc3)c3nn(C)cc3CCN2C)c(C)c1 963955434 PUVFVGMDTPTXED-HHHXNRCGSA-N 430.596 3.649 0 1 IHAF COC(=O)c1ccccc1Oc1ccc(N2C[C@]3(c4nn(C)cc4CCN3C)C2(C)C)cc1 963956594 YVRYIKHFGJEYKD-SANMLTNESA-N 446.551 3.981 0 1 IHAF COc1ccc2c(c1)c1cc(S(=O)(=O)Nc3ccc(OC)nc3OC)ccc1n2C 1772636605 IOKYAEVWANPOIK-UHFFFAOYSA-N 427.482 3.553 0 1 IHAF CN(C)C(=O)CN1CC=C(c2[nH]c3ncc(F)c4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772639153 LNXRZRBGYSWLAU-UHFFFAOYSA-N 437.494 3.635 0 1 IHAF Cc1nnc2n1-c1ccc(-c3ccc(=N)[nH]c3)cc1[C@@H](Nc1cc(C3CC3)nn1C)CC2 1857563303 KMQHITDJALBWNZ-IBGZPJMESA-N 426.528 3.761 0 1 IHAF Cn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21 1857600575 QWFCTQYEWFMKLG-UHFFFAOYSA-N 439.437 3.835 0 1 IHAF CCn1c([C@@](O)(c2ccccc2)c2ccc3cnn(C)c3c2)nc2ccc(C(=O)NC)cc21 1857621468 RMDLYQSPQRUGGQ-AREMUKBSSA-N 439.519 3.587 0 1 IHAF C[C@H]1[C@]2(CC[C@@H](CO)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O 2356503354 FIMRNQIXFDPESW-JVSYKBKBSA-N 446.628 3.801 0 1 IHAF CC[C@H](C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 4104229 RJKBUEKLODYESO-SFHVURJKSA-N 434.577 3.728 0 3 IHAF COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1 12466211 XGLRYDZDLHEFMP-ZEQRLZLVSA-N 432.520 3.694 0 3 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@H]2N1C 254048520 ZMYBKJCIHLGAGK-UCFCWBNQSA-N 426.520 3.890 0 3 IHAF COc1ccc(C[S@](=O)c2ncccc2C(=O)Nc2cc(C)nc(C)c2)c(OC)c1 11689054 PKZCOQYQGMAVLN-SSEXGKCCSA-N 425.510 3.671 0 1 IHAF COc1ccc([C@@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450547 AOBXUPYKBAJUGA-PGRDOPGGSA-N 430.932 3.515 0 1 IHAF C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1cccc(Br)c1)C(=O)O 13807365 WJETXDWIILBXCI-OXJNMPFZSA-N 449.349 3.637 0 1 IHAF Cc1cc(C(=O)O)nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12 13861602 MSTKLYWHGFEENG-UHFFFAOYSA-N 425.441 3.613 0 1 IHAF C[C@@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 29126086 ZSKIIFIEKWHPCC-HWPZZCPQSA-N 428.917 3.990 0 1 IHAF CC(C)NC(=N)c1ccc2[nH]c(CCc3nc4cc(C(=N)NC(C)C)ccc4[nH]3)nc2c1 29462454 QPGBMLPFBMIDMS-UHFFFAOYSA-N 430.560 3.871 0 1 IHAF O=C(Nc1ccccc1)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 45289990 RPLGLPFQGFBRBL-IBGZPJMESA-N 428.500 3.681 0 1 IHAF C[C@@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(Br)cc2)C1=O 72106345 CLUWZXXHPUAMGE-HNNXBMFYSA-N 441.079 3.828 0 1 IHAF Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177230 CMPKSJNPXRACAV-LSTHTHJFSA-N 438.915 3.685 0 1 IHAF CCCc1nnc(SCC(=O)c2ccc(Cl)cc2)n1N1C(=O)c2ccccc2C1=O 84725987 YIPOROLFHVUHJS-UHFFFAOYSA-N 440.912 3.791 0 1 IHAF C[C@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 95556455 VEVPAKZDMBBUDM-MBSDFSHPSA-N 439.519 3.733 0 1 IHAF CCc1ccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)cc1 95593311 ZZFCMBFLUIFMQK-UHFFFAOYSA-N 435.568 3.535 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@H](C2)[C@@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)cc1 95795330 MTLIKKOEYLZGAR-CMTIAEDTSA-N 430.523 3.972 0 1 IHAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4[nH]cc(Cl)c4c3)CC1)C2 96283390 VYPZARKEEPAWLF-UHFFFAOYSA-N 439.947 3.734 0 1 IHAF CCc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccccc2OC)CC1 102209099 LYDYJVWPPIHVMH-UHFFFAOYSA-N 431.540 3.635 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccc(C(=O)O)c3)cc2C(=O)O)cc1 103248428 CDAJQEYZNBDAGB-UHFFFAOYSA-N 427.434 3.985 0 1 IHAF Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCC[C@H](C2)N1 113224344 RCKYJIUHSYIXNV-IIBYNOLFSA-N 445.498 3.577 0 1 IHAF COc1ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2n1 117683233 IYYKYLPYCPFJHV-UHFFFAOYSA-N 444.543 3.651 0 1 IHAF Fc1cncc2c1c1cnc(Nc3ccc(N4CCNCC4)cn3)nc1n2C1CCCC1 117695922 JLYJRFAIRQJLMH-UHFFFAOYSA-N 432.507 3.782 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@@](C)(O)[C@@]21C 238755100 RGOXTOCQSIKRJN-ZDZIVQLLSA-N 434.573 3.702 0 1 IHAF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)CC(OCC(F)(F)F)=C[C@@H](C)C1 299804474 CMYWCROCUXHVPA-WTFQOOOSSA-N 448.478 3.632 0 1 IHAF COc1cc2nc(Sc3sc(N)nc3C)n(-c3ccccc3)c(=O)c2cc1OC 299831357 ODGKGZHCIBSUHF-UHFFFAOYSA-N 426.523 3.901 0 1 IHAF CCOc1ncc(Br)cc1C(=O)N1[C@H]2CC[C@H]1[C@@H](COc1ccccn1)C2 473170770 OEKHYRONKWZPTE-KMFMINBZSA-N 432.318 3.710 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2ccc(CCO)cc2[nH]1 587108348 JCXPMVAEXSEEKO-QGZVFWFLSA-N 439.459 3.642 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)ncc5[nH]4)nc3n2)cn1 587128910 SXMOXTQDNPLNTQ-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332451 AFPJOAFMKBTOKG-DHLKQENFSA-N 446.434 3.997 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587371 GHGBZXUDQVQJID-YADARESESA-N 430.416 3.689 0 1 IHAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2ccc(-c3cccc(F)c3)c(F)c2)c1OC 587943585 JRKJHKQVCRHJRU-UHFFFAOYSA-N 445.418 3.942 0 1 IHAF COc1ccc2c(c1)c([C@H]1N[C@@H](C(=O)C(F)(F)F)Cc3ccccc31)c(C(=O)O)n2C 962767579 PSVPQYDXXHXVCJ-QAPCUYQASA-N 432.398 3.620 0 1 IHAF CC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(O)nccc4cc3F)s2)=CNC1=O 1772615683 RKKIGAVPDXUGPT-UHFFFAOYSA-N 447.513 3.829 0 1 IHAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)NCCN)cc2)c1 1857538095 BPULHWUJDHGDPR-UHFFFAOYSA-N 431.602 3.771 0 1 IHAF Cn1nc(-c2ccccc2)cc1Nc1cc(O)cc(O)c1C(=O)N1Cc2cccnc2C1 1857551594 BMYNNJVPFOZAKG-UHFFFAOYSA-N 427.464 3.793 0 1 IHAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCCC3=CCCCC3)cc2C[C@@H]1C 4035416 VUYZMMKGMLGODL-KRWDZBQOSA-N 432.586 3.545 0 3 IHAF COc1ccccc1CCNC(=O)c1ccc(OC)c(OC2CCN(C(C)C)CC2)c1 14979635 ODMCQMFACZIJPY-UHFFFAOYSA-N 426.557 3.928 0 3 IHAF COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](c3noc(-c4ccc(C)cc4)n3)C2)c1 201476447 RGWDVQKOWLZDLA-KRWDZBQOSA-N 443.525 3.631 0 3 IHAF O=C(Nc1ccc(F)c(Cl)c1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12 205233570 AEZINASJHVFREP-UHFFFAOYSA-N 432.814 3.722 0 3 IHAF CCCOc1ccc([C@@H]2CN3C(=O)CN(C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OC 2161180 RBQMCSDWDAZNGM-HFJWLAOPSA-N 447.535 3.627 0 1 IHAF biogenic COc1ccc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc1 13441819 ODRIFPHNSHOZGS-QFIPXVFZSA-N 431.554 3.556 0 1 IHAF CCCCNC[C@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1 13555989 OZEXOCILYLUAHK-QHCPKHFHSA-N 435.568 3.514 0 1 IHAF CCN(CC)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964423 RDDOXORJOJSXJL-UHFFFAOYSA-N 445.585 3.818 0 1 IHAF CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 16042981 MSRLZDNZQBUPDZ-QGZVFWFLSA-N 431.510 3.638 0 1 IHAF biogenic Cc1ccc(-n2nc3c(=O)n(CC(=O)NCCc4ccccc4Cl)nc(C)c3c2C)cc1 20563645 LRKNVSKIJBTUMR-UHFFFAOYSA-N 449.942 3.520 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCc3cccs3)ncnc21 82190077 JOZMUYSILDIUPN-UHFFFAOYSA-N 448.552 3.885 0 1 IHAF CCCN(CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 84709234 WNSSKMKKIKGQGS-HSZRJFAPSA-N 430.499 3.625 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95875152 BCHMWOFCFGOAQM-HKBOAZHASA-N 444.373 3.906 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893734 FLQBTJNHFAYTGF-FDFHNCONSA-N 448.910 3.756 0 1 IHAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc2ccccc2o1 101124002 PDQPKFKGQOJWGZ-HNNXBMFYSA-N 433.464 3.743 0 1 IHAF O[C@@H]1Cc2cccc([125I])c2C[C@H]1N1CCC(c2ccccc2)CC1 102088933 FHYAUNJNVMGZQN-UWESZNNDSA-N 431.334 3.999 0 1 IHAF Cc1nc(/C=C/c2c(C)nnn2-c2ccc(F)cc2)sc1C(=O)NC1CCOCC1 148460814 OSWWCYMRVZFEJV-BQYQJAHWSA-N 427.505 3.559 0 1 IHAF Cc1ncnn1-c1ncccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C 169250741 LBKCQCPAMPPJPF-UHFFFAOYSA-N 425.500 3.782 0 1 IHAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCc3cnc[nH]3)[C@@H]2c2ccc(Cl)cc2)cc1 169719158 JNCNWPROBCNBRM-NHCUHLMSSA-N 435.911 3.956 0 1 IHAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C[C@@H]2CCCO2)cc(-n2nc(C)nc2C)n1 205289429 KWDFSPORJXUPLB-IPMKNSEASA-N 429.528 3.782 0 1 IHAF N=c1[nH]c(-c2ccc3[nH]cc(C(N)=O)c(=Nc4ccc(Br)cc4)c3c2)cs1 473123557 LYCUTGCNVZWECG-UHFFFAOYSA-N 440.326 3.798 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 587027938 UOKOIPCMCKCAIL-YSSFQJQWSA-N 433.541 3.675 0 1 IHAF COc1ccc(-c2nnc(-c3ccc4nc(CNC(=O)c5cscn5)[nH]c4c3)o2)cc1 587028210 MHAKKNIPLHWFJY-UHFFFAOYSA-N 432.465 3.675 0 1 IHAF CC1=C(c2ccc3nc(-c4cnc(N)nc4-c4ccccc4Cl)[nH]c3c2)NNC(=O)C1 587061334 VMKOFVMUGJYZGJ-UHFFFAOYSA-N 431.887 3.678 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587120820 HKPVHEJPKFKMND-UHFFFAOYSA-N 431.205 3.689 0 1 IHAF COC(=O)c1ccc2nc(-c3cc(I)ccc3F)[nH]c2c1OC 587183288 WTDLUGKOXJYUQN-UHFFFAOYSA-N 426.185 3.769 0 1 IHAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(=O)O 587377534 NHQBKPRPUFSLOT-HNNXBMFYSA-N 436.258 3.518 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H]2C(=O)C(=O)O 587600838 BULSWSZDLYANQT-OCZWUVSUSA-N 436.460 3.819 0 1 IHAF CN(C)S(=O)(=O)c1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587608811 TUMYIHUSUNFWPN-NZQKXSOJSA-N 439.489 3.520 0 1 IHAF O=C(Cc1cccs1)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1 1857545603 LQPWXLRMDCZBPO-UHFFFAOYSA-N 435.528 3.878 0 1 IHAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@@H]2C(=O)Nc1ccccc1 1857551627 HTEYUZMLSMSRAI-LJQANCHMSA-N 435.549 3.932 0 1 IHAF Cn1cc(-c2ccc3c(=N)c4c([nH]c3c2)CC[C@@H](C(=O)NCCCc2ccccc2)C4)cn1 1857645353 RKEGPIWIIXWMRR-HXUWFJFHSA-N 439.563 3.902 0 1 IHAF COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(O)nc2cc1OC 8677361 UIMZEWMXCNBIQN-HXUWFJFHSA-N 440.548 3.520 0 3 IHAF CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCNCC3)n2)CC1 840349 NHFMRXINTHITAI-UHFFFAOYSA-N 435.551 3.577 0 1 IHAF CCN(CC)C(=O)c1sc2ncnc(N3CCN(c4ccccc4OC)CC3)c2c1C 2931171 GFPAOEMEFHUUJE-UHFFFAOYSA-N 439.585 3.817 0 1 IHAF C[C@H]1CCC[C@@H](C)N1CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](N1CCCCC1)S2 4710244 AKURGGGGTNIEOA-SAHWJRBASA-N 430.618 3.536 0 1 IHAF Cc1cc(C)n2cc(CNC(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)nc2c1 12099041 BXPQANFEHXDDNW-DEOSSOPVSA-N 438.959 3.892 0 1 IHAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCOCC1 28759386 WOSBEBRTYHKLTR-UHFFFAOYSA-N 432.883 3.886 0 1 IHAF CC[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45286926 ZEWSLAWGLRTKKV-SFTDATJTSA-N 442.523 3.792 0 1 IHAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@H]3CC[C@@H]2C3)cc1)[C@@H]1CCNC1 58503146 QSLYLGFILBHTHP-FTBPSBKWSA-N 433.596 3.726 0 1 IHAF COc1cc2nc(NCC3CCCCC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130832 UNVULQXZNRDSLJ-QGZVFWFLSA-N 427.549 3.720 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893805 JDQILRLTRPMRRJ-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF COc1cccc(OC[C@@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1 103287715 CRURNPNWUBOCLF-KRWDZBQOSA-N 425.447 3.997 0 1 IHAF O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)Nc1ccccc1 142556590 BITKIWWLFIJBSD-NRFANRHFSA-N 438.505 3.504 0 1 IHAF CN(Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCN(c2ccc(C(N)=O)c3ncncc23)C1 147630677 CGOZFXOCALCDCR-CQSZACIVSA-N 430.339 3.746 0 1 IHAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H](C)CNCc1cncnc1 148960145 DYRUUBRPDAQIIA-KRWDZBQOSA-N 446.979 3.702 0 1 IHAF COc1cccc(C(=O)NCCCCCCNC(=O)N2Cc3ccccc3C2)c1OC 165565431 VIOXRZBORYUKRB-UHFFFAOYSA-N 425.529 3.719 0 1 IHAF O=C(OCC[18F])[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 169363319 RXBAZUHMGOEBGO-GMUNJTNISA-N 428.276 3.829 0 1 IHAF Cc1c(Cc2ccc(F)cc2)nnc(N2CCN(c3ccc(C(C)(C)O)cn3)CC2)c1C 201148612 XKUCLFDPGRHIBC-UHFFFAOYSA-N 435.547 3.772 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@H](C(F)(F)F)C3)cc2F)cn1 224835460 FERLBPKKWHCKGY-IBGZPJMESA-N 446.404 3.935 0 1 IHAF C[C@H]1CC[C@H]2[C@H](C)[C@H]3[C@@H](O)C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1 255207510 DRFSPDBMXZHMAP-YHIXLZKYSA-N 431.661 3.534 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F 473213496 QNKJCLDQVPZBAW-DLJVIIFUSA-N 436.332 3.733 0 1 IHAF CC1=C(c2ccc3nc(CCNc4ccc(Br)cc4)[nH]c3c2)NNC(=O)C1 586997560 ZFDFCERIJTYJRA-UHFFFAOYSA-N 426.318 3.736 0 1 IHAF N[C@H](Cc1cscn1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587029005 DEWCOIREJCXFPH-CQSZACIVSA-N 433.946 3.716 0 1 IHAF COc1cc(OC)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1 587169727 ITZJALBADZHUJW-HXUWFJFHSA-N 441.484 3.787 0 1 IHAF COc1ccc(Cn2cc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nn2)cc1 587582126 OLTJKTWAKGLNPV-DHLKQENFSA-N 443.459 3.918 0 1 IHAF Cc1cc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2c(C)nn(C)c2n1 587660622 IAAJLWRTVZKCCB-UHFFFAOYSA-N 427.439 3.790 0 1 IHAF CCn1nc(C(=O)n2nc(-c3ccccc3C(F)(F)F)cc2OC)c2ccccc2c1=O 587863473 LDAHKPCGPQKUJZ-UHFFFAOYSA-N 442.397 3.996 0 1 IHAF COC(=O)C(C(=O)OC)c1cc(OC)n(CCCc2ccc(Cl)c(Cl)c2)c1OC 587943166 OMQKRCCGNZDJGV-UHFFFAOYSA-N 444.311 3.875 0 1 IHAF CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1 653779687 JTYRRLWDWNUVPG-UHFFFAOYSA-N 438.540 3.910 0 1 IHAF CCc1nnc(-c2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2)o1 962625527 CRTQJZJMRNTMOP-WMZOPIPTSA-N 433.386 3.886 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978560 RUEQRYHZXBKSQA-KUHUBIRLSA-N 430.234 3.677 0 1 IHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cccc(Cl)c2F)C1 1772577727 LTNYGMJTIIXRJU-GFCCVEGCSA-N 447.898 3.500 0 1 IHAF CN(C)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2cc(F)c(F)cc2-4)CC1 1772580749 ATHQKQGBKACPPF-UHFFFAOYSA-N 437.494 3.635 0 1 IHAF COc1cc(N(Cc2c(F)ccc(C)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772593654 XCUVHFCZRLXWDA-HZPDHXFCSA-N 430.451 3.997 0 1 IHAF Cn1c(N2CCC3(CCC[C@H]3N)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c2c1=O 1857540053 AWCUGJTVKPBYHS-CQSZACIVSA-N 447.370 3.728 0 1 IHAF C[C@@H](NC(=O)c1cc2cc(Cl)ccc2n1C)c1ccc(S(=O)(=O)[C@H](C)C(=O)O)cc1 1857599258 OAFJCHGJWSTECX-CHWSQXEVSA-N 448.928 3.570 0 1 IHAF CCn1c(C(=O)NCC2CC2)ccc1C(CC)(CC)c1ccc(OC[C@@H](O)CO)c(C)c1 1857771851 JHDMUZAWNFAJBG-NRFANRHFSA-N 442.600 3.794 0 1 IHAF Cc1ccc(Nc2nn(C3CC3)c3ccc(S(=O)(=O)N4CCC(O)CC4)cc23)cc1 1911576046 FPSVEIOXAIXPHT-UHFFFAOYSA-N 426.542 3.569 0 1 IHAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](CC(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@@H](O)C[C@@H]12 2356482638 PYTPAVWXFBRPAE-MXZFZHMMSA-N 437.621 3.510 0 1 IHAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@H]23)cc(O)c1OC 2356483058 WMWXZVURSFZDTD-LATRNWQMSA-N 432.469 3.510 0 1 IHAF CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356747903 FKBKGSILHZSWAK-RGEWOSBMSA-N 426.490 3.993 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296217 QWRJNKDUXJPMIS-RSEQLOHWSA-N 446.503 3.645 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2CN)CCC3)c1 13588564 BAIVDVSLPPEYAA-UHFFFAOYSA-N 442.006 3.632 0 1 IHAF COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)c(C)o2)c1 20241975 KXMISFNZOIUNND-DOXZYTNZSA-N 434.558 3.514 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)Nc1nccs1)C2 20504630 IUUFXUBBKXIUHU-PKOBYXMFSA-N 443.613 3.851 0 1 IHAF biogenic CN(C)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1 34638596 IFCARSQCGCULTA-UHFFFAOYSA-N 428.580 3.755 0 1 IHAF C[C@@H]1CNCCN1Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 38428200 QTORWXNULFNJEK-KBMIEXCESA-N 426.557 3.585 0 1 IHAF CN(C)C[C@H]1CCCN1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 45228303 PYIRTXRTDVNPNH-HXUWFJFHSA-N 436.531 3.905 0 1 IHAF C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49808374 TVAROYXAOROOPW-PGPDLQSMSA-N 439.662 3.927 0 1 IHAF CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)c1 84690087 OUGATYDRTRRXPN-UHFFFAOYSA-N 439.541 3.818 0 1 IHAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NC[C@@H]1CCCO1 102660337 YLHMMMRFMWSQHB-INIZCTEOSA-N 434.521 3.618 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@@H]2O 135612316 GDFVLFBHNREYBP-QTMMKWCYSA-N 448.644 3.735 0 1 IHAF CC(=O)Nc1cc(F)cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143964794 ZCUSGSRAQJKSMS-HXUWFJFHSA-N 437.475 3.702 0 1 IHAF C[C@H](NC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1)C(F)(F)F 199022013 YNXXYJMNARRRAS-VIFPVBQESA-N 432.805 3.523 0 1 IHAF C[C@@H]1CN[C@@H](C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 221599351 WEPMFGFQUDQCQI-LRTDBIEQSA-N 446.448 3.864 0 1 IHAF COc1ccccc1[C@H]1[C@H]2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1 299866824 PMHCILARXUGZFZ-URXFXBBRSA-N 433.533 3.871 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 299877387 HECFQRVAMZLHST-BNZCSOIGSA-N 430.932 3.964 0 1 IHAF Cc1c(I)cnn1[C@H](C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587182019 KXOTVRLPBTWWPR-SNVBAGLBSA-N 436.232 3.607 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OCCO4)[C@@H]1c1ccc(F)cc1 587352850 YMAIQTGRYPTOFJ-QPPBQGQZSA-N 433.391 3.509 0 1 IHAF CCCNc1cc(OCC)c(Br)cc1-n1c(O)cc(CCC(=O)O)c1O 587935980 IGFGGZSLRYXWHL-UHFFFAOYSA-N 427.295 3.889 0 1 IHAF O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)NC1CCCC1 8677923 ZYQAJIYZBNYTEZ-UHFFFAOYSA-N 434.565 3.777 0 3 IHAF O=C(NCCCN(Cc1ccccn1)Cc1ccccn1)c1cc(-c2ccccc2)on1 201711729 NAULRCMQQXETNM-UHFFFAOYSA-N 427.508 3.954 0 3 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 772900 CHHYYCYEIWEHRN-LADGPHEKSA-N 431.492 3.694 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 4206547 GVHDWIUBPOYBSV-RBBKRZOGSA-N 429.948 3.898 0 1 IHAF CC(=O)CC[C@@]1(C)C(=O)c2c(cc3cc(O)c4c(c3c2O)C[C@@H](C)OC4=O)C(C)(C)C1=O 15252598 QLSJVXODKOKHPU-YDBLSZJJSA-N 438.476 3.771 0 1 IHAF biogenic CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(F)cc1 82139672 GLBQRFJAEVPILL-UHFFFAOYSA-N 446.567 3.890 0 1 IHAF CSc1ccccc1Nc1nc(N2CCNC[C@H]2C)nc2c(NCC3CC3)ncnc12 84653868 YLWUQBNYOCEWJH-CQSZACIVSA-N 436.589 3.505 0 1 IHAF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC(C)C)c2ccc(O)cc2)cc1F 103222128 DICVYWJPSLTLRB-HXUWFJFHSA-N 442.516 3.912 0 1 IHAF CCN1CCN(c2ccc(-c3nn(C)c4cnc5cc(OC)c(OC)cc5c34)cc2)CC1 113388314 GDBPBUTUEIIINY-UHFFFAOYSA-N 431.540 3.948 0 1 IHAF c1cncc(-c2cnc(N3CCOCC3)c3nc(COc4ccc5ccccc5n4)cn23)c1 222031067 FOQWYYXKKTXNGX-UHFFFAOYSA-N 438.491 3.755 0 1 IHAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ncc(-c2ccc(Cl)cc2)o1 226135152 HEDYPYHSULZALW-HFAKWTLXSA-N 447.854 3.803 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3cccnc3)C2)cn1 253677562 KAMWROHYXYCDLF-OYRHEFFESA-N 425.492 3.746 0 1 IHAF Nc1ccc(-c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)cc1N 586922415 MKJRAKGYZLVREN-UHFFFAOYSA-N 432.549 3.899 0 1 IHAF COc1cncc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586962840 BDYWWXOKAROGBI-UHFFFAOYSA-N 428.905 3.751 0 1 IHAF N=c1[nH]c2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)nc-2c(Cl)[nH]1 587007681 NNEQFAAMTFUTOX-UHFFFAOYSA-N 447.680 3.569 0 1 IHAF Nc1ncc(-c2nc3cc(I)cnc3[nH]2)c(-c2ccccc2Cl)n1 587061270 TXRXRSQMIYCPBY-UHFFFAOYSA-N 448.655 3.922 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1)c1cc(F)ccc1F 587141085 KUXZYBXKAYGHSC-UHFFFAOYSA-N 441.419 3.891 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587352832 YEVHGQCBQZJNFT-XUZZJYLKSA-N 435.407 3.755 0 1 IHAF NC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587540502 AWUIJLHXNXKFJF-KNQAVFIVSA-N 425.824 3.613 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCOCC2)cc1 587593578 KKJYWCWUBRDGMU-OZXSUGGESA-N 447.487 3.806 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nc(C)c(C)c(O)n3)c(=O)c3ccccc23)c(O)c1 587665177 NYLUOGUUOQNMDG-UHFFFAOYSA-N 431.496 3.717 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587778267 LZTSIHALYOVGKU-MQJDWESPSA-N 449.320 3.980 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1C(=O)COc2ccccc21 587864363 YRHDAMVEENDKCQ-UHFFFAOYSA-N 431.370 3.643 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C(=O)[C@H](c2ccccc2O)Oc2ccccc21 963604665 DSZPNQSEOYMJEV-TYFWRAIDSA-N 431.488 3.890 0 1 IHAF OC[C@H]1CCCCN1c1nc2ccccc2c(=NCCc2cccc(Br)c2)[nH]1 1857579066 WIXQCNXKKLTZCH-GOSISDBHSA-N 441.373 3.820 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)N2C[C@H](C)CC[C@H]12 2356644517 JODUSMJFNDBJCL-ZEPGYSSPSA-N 431.661 3.821 0 1 IHAF CCCC=C(C)[C@H](O)[C@@H]1C(=O)O[C@@]2(C)[C@@H]1c1cnc(-c3ccccc3C)c(O)c1C[C@H]2O 2356728608 PGFXNTBJNUFXCN-ANCIYJKOSA-N 437.536 3.802 0 1 IHAF COc1ccc([C@H]2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)cc1 13125833 FOPLKEHVOGUTNP-JOCHJYFZSA-N 438.480 3.644 0 3 IHAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 95566894 AMZJIJUNMQDETJ-IBGZPJMESA-N 445.493 3.799 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 768023 NJOJMMKMAVBDLT-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF Cc1cccc(Cl)c1NC(=O)c1oc2ccc(S(=O)(=O)N3CCOCC3)cc2c1C 3048087 DCUSHBQITOMSQI-UHFFFAOYSA-N 448.928 3.976 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 3934871 SOAAQDRMUAREJG-QUZHLCRUSA-N 438.605 3.860 0 1 IHAF N=C(N)Nc1cccc(C(=O)Nc2cccc(S[C@H](CC(=O)O)c3cccnc3)c2)c1 13589305 MCZPQFLXNKWNJM-LJQANCHMSA-N 435.509 3.947 0 1 IHAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc(OC(F)(F)F)cc3)ccc2=O)CC1 25408315 ZMMQIXUGTAESJO-AEFFLSMTSA-N 447.501 3.927 0 1 IHAF biogenic CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C)cc1 26644593 UUQJECCVSIZVGL-KRWDZBQOSA-N 429.325 3.807 0 1 IHAF CN(C)CC(=O)Nc1cc(C(=O)O)cc(OCc2ccccc2)c1C(=O)c1ccccc1 39222842 OOAHFOUQQRRANU-UHFFFAOYSA-N 432.476 3.695 0 1 IHAF COc1ccc(NC(=O)CSc2nnc(-c3cc(F)c(Cl)cc3Cl)n2N)cc1 40848470 ZPTBCAAQBNAEFU-UHFFFAOYSA-N 442.303 3.844 0 1 IHAF Cc1nsc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1 45298868 KLYQDJNGFRQPRS-UHFFFAOYSA-N 431.474 3.868 0 1 IHAF O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N1CCC[C@@H]1CN1CCCC1 58591385 BDKNLPOMCCBPEW-JOCHJYFZSA-N 444.583 3.919 0 1 IHAF CCCC[C@@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cccc(C)c23)c1=O 68244705 JNYBGLIQEADLQH-SFHVURJKSA-N 448.523 3.613 0 1 IHAF CCOc1cc(CCNc2cncc(Oc3ccc(-n4cncn4)cc3)n2)ccc1OC 82068603 SVOZVQKXTGQRAT-UHFFFAOYSA-N 432.484 3.912 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(NCC2CC2)nc1-c1ccccc1F 82151262 KRSPNWBTPZNTRU-UHFFFAOYSA-N 430.524 3.620 0 1 IHAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccccc2F)[C@H]1CO 95878797 QTMRYFNHJBKWDN-UPRAQXHNSA-N 434.309 3.994 0 1 IHAF Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]cc4-c4ccccc4)C3=O)CC2)n1 96285047 OJNXCHMGWDYBOV-UHFFFAOYSA-N 430.556 3.893 0 1 IHAF O=C1[C@H]2[C@H]3O[C@@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccccc1 101396358 OHYGOJAFSXIBLN-LWSSLDFYSA-N 425.440 3.595 0 1 IHAF COc1cc(S(=O)(=O)c2cccc([C@H](O)C(F)(F)F)c2)cc2c3c(oc12)CCNC3 147580554 IVFNTNKZFGIYIS-IBGZPJMESA-N 441.427 3.516 0 1 IHAF O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](c5nc6ccc(O)cc6[nH]5)[C@@H]3O4)ccnc2N1 150311603 TZHMJQXRGXBECU-BHDDXSALSA-N 426.432 3.983 0 1 IHAF CC[C@H](C)OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707273 BYSCAYPXXFOULF-PXNSSMCTSA-N 432.524 3.929 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCC(OC)CC3)c2n1 224093768 VOYIIJANHCRGPW-UHFFFAOYSA-N 445.527 3.793 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 226102346 QCIXJXCZOHQOBC-HWWQOWPSSA-N 429.864 3.664 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@H](OC(C)=O)[C@]32O)C1 255287312 ZMARCPJBXJBWTL-YBROCEJWSA-N 432.557 3.743 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](CCN(C)C)c4ccccn4)ncc23)ccn1 261154317 PPUXOLPMEXJGEN-LJQANCHMSA-N 430.516 3.538 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cnc(Cl)[nH]c-2n1 587106459 CQRPEXUOGNTQCT-NSHDSACASA-N 431.827 3.503 0 1 IHAF COc1ccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2n1 587141771 WQFBFXXHSRBGRX-OAHLLOKOSA-N 426.901 3.825 0 1 IHAF CCOC(=O)[C@]1(c2cccnc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332848 DTBBOSJUCUXWFR-AUSIDOKSSA-N 425.387 3.883 0 1 IHAF CCOC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2)Oc1cc(O)ccc1C(=O)[C@H]3c1ccc(F)cc1 587349429 PSURAEYHVBOBQI-APOUBJQDSA-N 439.483 3.723 0 1 IHAF COC(=O)[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587519154 VMPVZKRKCWQTAG-MHECFPHRSA-N 429.513 3.842 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587737064 CSQJRXCRPMTFOD-YPMLDQLKSA-N 428.298 3.683 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771559 UALAUDCXLKNIQA-UXABEGIHSA-N 431.305 3.548 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778609 NJGQWOFGJYSVAG-CHNSCGDPSA-N 445.288 3.926 0 1 IHAF CCOC(=O)[C@H]1CN(C)CC[C@@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961750956 QRZOQDZLMJIFJX-CJFMBICVSA-N 443.588 3.548 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ccc(Cl)cc2-n2cncn2)N1 962709526 QWHHCLVILZGBLN-NVXWUHKLSA-N 440.784 3.767 0 1 IHAF Cc1cccc([C@]2(c3ccc(CN4CCN(C)CC4)cc3)c3nn(C)cc3CCN2C)c1C 963956369 XLIKHSSRNZRYOU-MUUNZHRXSA-N 443.639 3.564 0 1 IHAF COc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1 1857535107 AKIKUUYQRVGMJH-UHFFFAOYSA-N 444.535 3.974 0 1 IHAF O=S(=O)(NC1CCN(CCOc2cccc(C(F)(F)F)c2)CC1)c1ccccc1 1857755674 LNSHLOHDLFVHNP-UHFFFAOYSA-N 428.476 3.527 0 1 IHAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4cn(C)c5ccccc45)C[C@@H]3F)[nH]c2c1 2356300043 SMFUOGGSZQYUSD-AVRDEDQJSA-N 436.487 3.580 0 1 IHAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 2356861439 UIXOTFLMOYJXIR-NOSPFDNXSA-N 426.553 3.933 0 1 IHAF CC(C)S(=O)(=O)N1CCC[C@H](c2cc(C(=O)Nc3ccc(F)c(Cl)c3)no2)C1 61930663 XKLPQKYOTPJUIU-LBPRGKRZSA-N 429.901 3.637 0 3 IHAF COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c(OC)c(OC)c1OC 1650261 CNWLLDUECPZGHJ-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF biogenic,in-vitro COC(=O)/C=C1\CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 27557837 XVAYHCVKNSKOJY-MOKGIYGOSA-N 425.356 3.722 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)C12CC2 49035376 KRXBKHKDFUKPLA-CYBMUJFWSA-N 434.390 3.604 0 1 IHAF COc1ccc(-c2cn(-c3ccc(O)c(C(=O)NCCc4ccc(F)cc4)c3)nn2)cc1 53293923 DLUMJJNPLUTFAV-UHFFFAOYSA-N 432.455 3.760 0 1 IHAF O=C(Oc1cccc(-c2nc(N3CCOCC3)c3cc4ncccc4n3n2)c1)c1ccco1 82158315 XRIKRFPDDQJDEV-UHFFFAOYSA-N 441.447 3.593 0 1 IHAF O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2cccc(Br)c2)cs1 82193072 INAAUGVOCNEOSK-WBVHZDCISA-N 436.375 3.837 0 1 IHAF CSCCc1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82232183 KFFAMUWAASLSJA-UHFFFAOYSA-N 449.502 3.569 0 1 IHAF CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)C1=NC=NC1)c1ccc(C(C)(C)C)cc1 103101213 QCTVBOWKIJXOCX-OAQYLSRUSA-N 433.556 3.851 0 1 IHAF CCC[C@@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccc(S(C)(=O)=O)nc1 118810522 AVBKYOMZBJTXMU-LJQANCHMSA-N 446.960 3.904 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cnc4ccccc4c3[nH]2)c1 586951649 STOHHHSDIFIYMC-UHFFFAOYSA-N 443.326 3.981 0 1 IHAF C[C@@]1(c2ccc(N3CCNCC3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557347 MVYNJCRGGJSTPA-DHLKQENFSA-N 434.467 3.818 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762141 XGJGFRSBSNOGCC-YEJXKQKISA-N 444.304 3.831 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc3c(c2)c(C)nn3[C@H]2CCS(=O)(=O)C2)N1 962945104 IYGMBVZWHZOVKM-HYFFOGBASA-N 449.580 3.594 0 1 IHAF COC(=O)[C@@H](C(F)(F)F)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959907 RDHWAGWHLSXXPW-ZBFHGGJFSA-N 425.369 3.924 0 1 IHAF CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)NCCc3c2sc(C)c3C)c1C 963008026 IUVKNLNTBJWESC-QHCPKHFHSA-N 446.569 3.664 0 1 IHAF O[C@](CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F 1772617563 HDZJLIXRQMYVBN-IUSZMWJPSA-N 444.461 3.672 0 1 IHAF CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCCCC2)c2c[nH]nc2c1 1857585137 CDWPEMMGCKFZHG-UHFFFAOYSA-N 446.548 3.865 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(C4CCNCC4)cc3F)sc2n1 1857602989 MMQXSMKKWGIFOP-UHFFFAOYSA-N 430.524 3.905 0 1 IHAF CC[C@](C)(O)c1cccc(Nc2ncc(C(=O)NCCc3c(C)[nH]c4ccccc34)cn2)n1 1857620004 UVJHZJFBKYRSRH-VWLOTQADSA-N 444.539 3.995 0 1 IHAF COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)C)cc2c1 8586212 VYJCEZBNXNZBJZ-UHFFFAOYSA-N 438.557 3.542 0 3 IHAF CCN(Cc1cn(Cc2ccc(C)cc2)nn1)S(=O)(=O)c1ccccc1Br 96019398 OKZDLCBXQSZSBO-UHFFFAOYSA-N 449.374 3.608 0 3 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216334 TYKZCJBXBGLFBJ-AJSBUHFISA-N 429.561 3.836 0 1 IHAF O=S(=O)(O)Nc1ccc(-c2nc3ccccc3s2)cc1I 26028627 IOVGHCZSEXYDNA-UHFFFAOYSA-N 432.264 3.783 0 1 IHAF O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccccc1NCc1ccnc(NCCO)c1 28951797 MBUPGYAZYBFASN-UHFFFAOYSA-N 442.422 3.672 0 1 IHAF CC(=O)N1CCN(C(=O)c2cccc(Nc3cc(N(C)c4cccc(C)c4)ncn3)c2)CC1 39300920 GTXJWQSWVMBKIG-UHFFFAOYSA-N 444.539 3.601 0 1 IHAF Cc1cc2c(CN3CCN(C)CC3)c3c(nc2cc1F)-c1cc2ccccc2c(=O)n1C3 58540902 KPVVYFTZQUZZKL-UHFFFAOYSA-N 428.511 3.773 0 1 IHAF CCNc1nc(NCCCNC(=O)c2cc(F)ccc2C)nc2cc(OC)c(OC)cc12 82118642 QNGPEWSRTTXDGU-UHFFFAOYSA-N 441.507 3.758 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(CC5CC5)C[C@H]34)cc2)cc1 95875023 FYZZZDWKAPHWBL-ZONZVBGPSA-N 447.623 3.690 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)NC(C)C)CCCCN4[C@H]3CO)cc2)cc1 95875245 BFAJUVPOTUOYBT-DSNGMDLFSA-N 437.584 3.705 0 1 IHAF CSc1nc(C)cc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172420 DUMOSCFSXWERAB-VQIMIIECSA-N 448.596 3.987 0 1 IHAF CC(=O)N(c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)C1CC1 113065894 XCYOXLDFXWCASJ-INIZCTEOSA-N 433.917 3.672 0 1 IHAF CCOc1cc(-c2cc(C3CCN(C4COC4)CC3)n([C@H]3CCC(F)(F)C3)n2)cnc1N 146504700 RXNPEEBDBFVTPL-KRWDZBQOSA-N 447.530 3.865 0 1 IHAF CCCOc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 169687319 FOYAHXGYQANDEU-VXKWHMMOSA-N 432.476 3.924 0 1 IHAF NC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703813 LCPYNFOQLWIZBS-WOVMCDHWSA-N 430.984 3.960 0 1 IHAF O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1 204897389 GZYCZPILQMFQLH-UHFFFAOYSA-N 435.914 3.944 0 1 IHAF C[C@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C 255236401 MRGRBSUIYSKSGN-ZTQYRXBVSA-N 444.612 3.898 0 1 IHAF N[C@H](Cc1cccc(Br)c1)c1nc2cc(I)cnc2[nH]1 586983569 DQLRABOGHPIJDV-LLVKDONJSA-N 443.086 3.568 0 1 IHAF O=S(=O)(O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 586999764 BLMJKARFWUDISE-RJRFIUFISA-N 437.271 3.514 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)N4CCCCCC4)cc1)[C@@H](C2)C3=O 587450338 TXEXEAMUSIZRKB-GBXCKJPGSA-N 441.549 3.923 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597358 YVKBXKHTGMCBNX-OFVILXPXSA-N 432.428 3.690 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587731459 LYKBOUBGJSBPBP-PRWKNARSSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587775167 RFRHXQBMEYGZFX-QLCCRKIDSA-N 441.341 3.583 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](C2CCN(Cc3cccnc3)CC2)N1 962625495 CPRHZWSICLDJOP-UXHICEINSA-N 435.446 3.532 0 1 IHAF CCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COC(C)=O 962983016 YHUTVLPPUAFRLF-JXFKEZNVSA-N 439.842 3.768 0 1 IHAF COC(=O)c1ccccc1[C@]1(c2ccc3c(c2)NC(=O)CO3)NCCc2c1sc(C)c2C 963012761 QUYITXFFZFTXCJ-VWLOTQADSA-N 448.544 3.920 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C=C(C(=O)O)OC1(C)C 963853740 HTNKGBDXHFZZES-CMJOXMDJSA-N 431.485 3.604 0 1 IHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@H]3C[C@H](C)O[C@H](C)C3)c2cn1)c1ccccc1 1772570513 NEMNOJBQIFOKFE-DOHHPOSVSA-N 439.516 3.802 0 1 IHAF CC(C)Oc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1 1772582375 HCMVIWOOWCOZRC-DVECYGJZSA-N 436.560 3.600 0 1 IHAF CC(C)NC(=O)CN(C)C(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772612894 XJNHCVZBTIDNJR-UHFFFAOYSA-N 428.439 3.956 0 1 IHAF Nc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857574047 TUXYVYLWAGBIGZ-UHFFFAOYSA-N 429.432 3.645 0 1 IHAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCOCC5)c4c3)nnc21 1857605216 WJEUVIUVISQACN-UHFFFAOYSA-N 430.512 3.612 0 1 IHAF NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)c2)cc1 1857752487 LPYNQIWSNPQYMV-UHFFFAOYSA-N 437.446 3.818 0 1 IHAF CN1CCN(CCCN=c2[nH]c(-c3[nH]c4ccccc4c3Cl)nc3ccccc23)CC1 1857759818 IJMAIQZMRPLBHS-UHFFFAOYSA-N 434.975 3.903 0 1 IHAF COc1cc2c(cc1OC1CCCC1)CN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 1857763802 MATVLUWHSFXXRL-UHFFFAOYSA-N 444.553 3.722 0 1 IHAF CC(=O)O[C@H]1C[C@@]2(C)C=CC[C@@]34[C@@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356552559 UPWHPXWDXJPLIO-BWAFNGBOSA-N 442.552 3.988 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356649103 ZUAUXYWVXMTADI-UMYYBRRRSA-N 448.644 3.880 0 1 IHAF CCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1 2111367 HEUZOYWLBUKUAD-RUZDIDTESA-N 446.507 3.556 0 1 IHAF biogenic CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274901 MGAVNHXPIKKIOW-YPAWHYETSA-N 429.561 3.884 0 1 IHAF CC(C)NC(=O)Nc1cccc(CN2CCCC[C@H](NC(=O)Nc3ccccc3)C2=O)c1 13798953 ZPGNYUQVCLDPJA-NRFANRHFSA-N 437.544 3.919 0 1 IHAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H](O)[C@]4(O)[C@@H]3CC[C@@H]2C1 27634538 XFPUHZSRQDIMPV-KDXVLYHISA-N 444.568 3.784 0 1 IHAF COC(=O)CNC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccccc1C 48999333 KHFAGOJTDNVWJM-IBGZPJMESA-N 447.487 3.784 0 1 IHAF COc1ccc2nc(C)cc(N3C[C@@H](CNC(=O)c4ccc(Cl)cc4)OC3=O)c2c1 72120036 OZFQMFWQZAWEPR-QGZVFWFLSA-N 425.872 3.960 0 1 IHAF O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)Nc2ccccc2)cc1 84669796 RULHWOAOPRHVIG-UHFFFAOYSA-N 426.480 3.900 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@H](C)CN3S(C)(=O)=O 149721991 KGAJGRJEUWRPJD-OLZOCXBDSA-N 446.500 3.844 0 1 IHAF COC(=O)[C@@]1(O)C(=O)[C@]2(C)CC[C@H](C(C)C)[C@@H]2c2cc(C)c(Br)c(O)c21 211329925 WTZGVMPCXJOOJF-BJYQWAJSSA-N 425.319 3.562 0 1 IHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)ncc2[nH]1)c1c(Cl)cccc1Cl 586943378 UDHCAQNOVIDXKW-UHFFFAOYSA-N 439.246 3.805 0 1 IHAF O=C(CCc1nc2cc(F)cc(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023520 FOPVWLCWUNQWPE-UHFFFAOYSA-N 447.293 3.949 0 1 IHAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438652 QMKOOTLFALBKEK-LZCXECNNSA-N 435.520 3.657 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)OC)C1)CC2=O 587482305 ZPOJYNHCLFEWQJ-MWTRTKDXSA-N 433.501 3.621 0 1 IHAF O=C(O)c1cc(Br)c2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2 587496656 JHARZYNNYRXNLX-NRFANRHFSA-N 442.265 3.839 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(I)ccc12 587509176 YIVJYQHTECWUEF-FQEVSTJZSA-N 445.256 3.983 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccc2F)N1 587728802 TUQGYROHGIOKFQ-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF COc1ccc2oc(N)c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2c1 587743206 CNFPWNUJUGBTST-LZVRBXCZSA-N 433.277 3.909 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cnn(CCOC)c(=O)c1Cl 587864084 CEKWHXZVTSOAKE-UHFFFAOYSA-N 442.825 3.813 0 1 IHAF COc1ccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1F 962732183 XWUYLWBMKSDEAZ-OXQOHEQNSA-N 425.378 3.588 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccsc1C(=O)O)[C@@H]23 1772598574 OHQPZZCLRBIWID-LHHMISFZSA-N 426.604 3.500 0 1 IHAF CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 1772624168 VYILDSBIIJENBI-OXFYSEKESA-N 431.483 3.623 0 1 IHAF O=C(CCc1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1 1772624200 YCHHLNUILPSKGG-UHFFFAOYSA-N 431.540 3.684 0 1 IHAF NC(=O)[C@]1(Cc2cncc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1 1772645395 ZGCQIBQYASDQPM-HNSKJHPRSA-N 444.898 3.772 0 1 IHAF O=c1cc(C[C@H](O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 1857540668 MELNHVXWRBLZRI-OAQYLSRUSA-N 447.510 3.596 0 1 IHAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N=c3cccn[nH]3)n2)cc1 1857597842 DMISXOXBJIPEBE-UHFFFAOYSA-N 433.516 3.829 0 1 IHAF CCCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(C3CCCC3)c2n1 1857748860 RZQZEISGZKPSKE-UHFFFAOYSA-N 442.618 3.830 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 2356775750 ALWIMEGFKSOEQI-WURRFJGMSA-N 446.628 3.801 0 1 IHAF COc1ccc(CN2C(=O)COc3ccccc3[C@@H]2c2nnnn2C2CCCCC2)cc1 203465634 LBLJWOASYCWCNF-HSZRJFAPSA-N 433.512 3.698 0 3 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1c(Cl)cccc1Cl 26941556 JQQWXGOQMCLDKW-HNNXBMFYSA-N 426.252 3.711 0 1 IHAF O=C1c2ccccc2[C@](OCCN2CCOCC2)(c2ccccc2)N1Cc1ccccc1 40764275 JFVHQOHHJGWJGO-HHHXNRCGSA-N 428.532 3.893 0 1 IHAF O=C(Nc1ccccc1N1CCNCC1)c1csc(-c2ccc3c(c2)OCCCO3)n1 84727575 KDNIZIUZWWCUAS-UHFFFAOYSA-N 436.537 3.633 0 1 IHAF Cc1ccc2[nH]cc(CN3CCC(NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)c2c1 98208232 HAGXHOXTZOWANA-QHCPKHFHSA-N 429.568 3.608 0 1 IHAF investigational CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)CC[C@]3(C[C@@H]2C(C)(C)O)[C@H]1C5 100660207 LLZSPMBAHRPHRA-YMOQGPNRSA-N 427.585 3.778 0 1 IHAF Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c(-c2ccccc2)nn1CC(=O)O 103237935 LVQCMZUPXCVDSI-UHFFFAOYSA-N 447.516 3.762 0 1 IHAF O=C(NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1cnc2nc[nH]c2c1 142281328 YJDRUICTTSFGDN-UHFFFAOYSA-N 429.867 3.845 0 1 IHAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697212 TVKYQCPWDDYVLL-PUZFROQSSA-N 430.589 3.821 0 1 IHAF COc1cc(-c2c([C@@H]3O[C@H](O)[C@@H](C)[C@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 206411692 GZYLTJGRDTUFTD-FRJDVBLRSA-N 434.485 3.764 0 1 IHAF Cn1cc(-c2ncc(-c3nc4c(I)cnc(Cl)c4[nH]3)s2)cn1 587022070 UBBLVOMRGWXUAV-UHFFFAOYSA-N 442.673 3.740 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(Br)cc2[nH]1 587121105 SDZRQFJGHXLKEN-UHFFFAOYSA-N 440.223 3.749 0 1 IHAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587195166 CFIIDAFZTRGQIS-UHFFFAOYSA-N 442.932 3.849 0 1 IHAF CN1CCN(c2ccc3nc([C@@H](N)CCC(=O)Nc4ccc5ccccc5c4)[nH]c3c2)CC1 587258256 DAEUYTBCOSSTNT-QFIPXVFZSA-N 442.567 3.887 0 1 IHAF Cc1ccc(S(N)(=O)=O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369133 COIQEPWYTGICOQ-GGAORHGYSA-N 441.480 3.761 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)CC2=O 587472220 ZIJPZXGAOXMZNI-WZONZLPQSA-N 439.508 3.725 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)CC2=O 587487797 OACAIIUDWALXRM-HJPURHCSSA-N 433.501 3.621 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3N)c(CN3C(=O)c4ccccc4C3=O)c2c1 587651279 PRHMWHBBQBFYLH-UHFFFAOYSA-N 445.500 3.617 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587773769 KXZTWNGPCKRODH-RNODOKPDSA-N 433.321 3.883 0 1 IHAF CC(=O)c1ccc2c(c1)[C@]1(CCC3(CC3)C[C@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634514 WBCXXTMFXRQJOF-GLDPYIMESA-N 428.529 3.622 0 1 IHAF CC1(C)Cc2occ(C(=O)O)c2[C@]2(C1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973238 JRVGNMHAXBDHPW-YUNKPMOVSA-N 425.815 3.724 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2cccnc2)c1 1772596060 FGPVGVVPKPEBCH-KRWDZBQOSA-N 444.413 3.866 0 1 IHAF O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(Cl)cc1 1772596156 LWWOQWQMKFACKW-FQEVSTJZSA-N 436.961 3.595 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc(C(=O)OC)cc1)[C@@H]23 1772623775 WUFJNCDUVVZSKT-PDGJWGCVSA-N 434.602 3.527 0 1 IHAF O=C(OC1C[C@H]2COC[C@@H](C1)N2CCF)c1cn(CC(F)(F)F)c2ccc(F)cc12 1772627168 OSICXRMSIOVCIV-YIONKMFJSA-N 432.389 3.701 0 1 IHAF COC(=O)C1=C(COCC(F)(F)F)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857566009 HXTOAJNEEDNNKB-SFHVURJKSA-N 443.422 3.553 0 1 IHAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2OC(=O)C=Cc1ccccc1 1857578653 GACOFEKSDCOVMV-ZTDSKMTMSA-N 442.552 3.765 0 1 IHAF Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857655311 MUJQNKMMUNXWIV-MSOLQXFVSA-N 428.872 3.899 0 1 IHAF CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356661077 RVVLLKYLBUUJGM-HAHQXVHGSA-N 432.557 3.902 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCc3ccccc3)[C@H](O)[C@H]2[C@@H]1C 2356853499 RGVUEUBRGNTQMV-WACIGXBTSA-N 428.617 3.652 0 1 IHAF CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 6577753 WVXGCNGRUURGFL-UHFFFAOYSA-N 439.537 3.673 0 3 IHAF COc1c(OCC(F)(F)C(F)(F)F)ccnc1C[S@@](=O)c1nc2cscc2[nH]1 1485840 JUIAFRKWFQYBKB-NDEPHWFRSA-N 441.403 3.912 0 1 IHAF Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2)c1C 3014885 QWXXBJWMFZLVRO-GOTSBHOMSA-N 443.547 3.721 0 1 IHAF COc1cccc(CCNc2nc(NC[C@H]3CCCO3)nc3cc(OC)c(OC)cc23)c1 82128765 VVXGNXOEKLTDBU-GOSISDBHSA-N 438.528 3.901 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95599531 WDZYALJMJDEJOE-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H]1C 95687611 XMDJCMUZYGSESQ-IXFSTUDKSA-N 445.604 3.641 0 1 IHAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)cc1 95874103 LRHLGXZKNYBLCE-ZONZVBGPSA-N 428.580 3.877 0 1 IHAF COc1ccc([C@@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)c(OC)c1OC 101626937 FTHNTDNAILAZNM-PBEQFFAXSA-N 429.477 3.513 0 1 IHAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 169368788 RLAZFIRTXSVDJS-OXPSBXFHSA-N 443.712 3.984 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586938002 TUSUEQPXRMMWIG-JTQLQIEISA-N 433.452 3.892 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Br)nc4[nH]3)CC2)cc1 586955586 RXCOCRZIXPLICE-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CCO)cc2[nH]1 587140401 GJHKXLIVQMDJJJ-LJQANCHMSA-N 439.940 3.956 0 1 IHAF CCOC(=O)C[C@@]1(c2cc(C)nn2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344123 VXNYXGUHPVLSBS-VWNXMTODSA-N 438.455 3.781 0 1 IHAF C[C@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587456 NXJSAWYWURGDEF-NBGIEHNGSA-N 443.411 3.809 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C 587873129 VUNUCUCFFUMHRX-SFHVURJKSA-N 443.479 3.587 0 1 IHAF CCOc1cc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)ccc1OCOC 653808751 MWKMUUKRMLDLES-CAZZSPJWSA-N 440.584 3.947 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(F)ccc2N2CCOCC2)N1 962705035 IZHYMEAMVCUYCW-MJGOQNOKSA-N 442.384 3.509 0 1 IHAF C[C@]1(c2cc3c(cc2N)OCCO3)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952479 ILMDVXYUSOUKNN-OAQYLSRUSA-N 434.458 3.974 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1cc3cnccc3[nH]1)N(C(=O)c1ccccc1N)CC2 963133249 AHQQZKHYVWESCB-QHCPKHFHSA-N 428.492 3.950 0 1 IHAF CCN1CCC(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772608017 YLZDQWRHWVOWRC-MRXNPFEDSA-N 438.601 3.822 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)NC2 1857582735 BVFSJWKEHRQLOY-CYBMUJFWSA-N 430.599 3.624 0 1 IHAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)cc2)cn1 1857642257 VMOKZHPNRHAVNS-GMAHTHKFSA-N 429.524 3.518 0 1 IHAF O=C(NC1CCCCC1)c1cccc2c1C(=O)c1ccc(N3CCCC3)cc1S2(=O)=O 61948775 WAUHOTYVUNONDS-UHFFFAOYSA-N 438.549 3.727 0 3 IHAF COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1730936 HRLFUIXSXUASEX-DJDZNOHASA-N 446.496 3.813 0 1 IHAF biogenic,in-vitro CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(OC)nn1-c1ncccc1Cl 28956902 NILWYTKQQAWCEI-UHFFFAOYSA-N 434.283 3.503 0 1 IHAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCC2CCCCC2)cs1 82074310 NEPFVMVKMOVCMV-IBGZPJMESA-N 429.586 3.717 0 1 IHAF COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)CC(=O)c1cc(OC)c(OC)c(OC)c1-2 84604652 BMKZCZKACOCQEW-CQSZACIVSA-N 439.386 3.694 0 1 IHAF NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1 87613122 KDDWLGBIYXTPJG-FQEVSTJZSA-N 436.533 3.850 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95600821 TVSXNKJDWDVDIL-VJBWXMMDSA-N 434.442 3.594 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95664932 KPVCTMHNKVZWQT-FLELFWJISA-N 438.527 3.668 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@@H]1CCCOC1 100636832 CMNFKNFEMFGASU-BHIFYINESA-N 441.616 3.721 0 1 IHAF COC(=O)c1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3cccc(C)n3)[nH]2)c1 113391148 RWCTXBFEMGKAHM-UHFFFAOYSA-N 439.479 3.889 0 1 IHAF C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2O 143555302 AINRTNFDFBTYDD-JWDHEVSYSA-N 434.573 3.867 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N(C)Cc2ccccn2)n2c1COCC2)c1ccccc1 146071926 OUAAIUXGSYRWHY-OAQYLSRUSA-N 432.524 3.567 0 1 IHAF CC(=O)N[C@@H](C)Cc1ccc(C2CN(c3ncc(OC[C@H]4CC4(F)F)cc3F)C2)cc1 149930735 YNDICDIMLXDKCJ-IFXJQAMLSA-N 433.474 3.926 0 1 IHAF CCCOc1ccc(NC(=O)CN2CCCCC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1 166891043 MUBCHHXJJJJCOU-UHFFFAOYSA-N 426.561 3.775 0 1 IHAF COc1cnc2c(Nc3ccc(F)c([C@@]4(C(F)F)N=C(N)O[C@@H]5C[C@@H]54)c3)ncc(F)c2c1 220653890 PRSWCBBDZDLULG-CQURBHOASA-N 447.392 3.854 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)CC(C)C)c3F)C2)cc1 261139429 MUVDEHXOZXGCTN-OXJNMPFZSA-N 429.540 3.563 0 1 IHAF O=C(NCCN1C[C@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@@H]2C1)c1ccc2ccccc2c1 299838787 RBCRTNHIHADOSN-FGZHOGPDSA-N 440.547 3.796 0 1 IHAF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 299878508 JESIZGBKHUVHOC-LGXGXRMGSA-N 427.497 3.638 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@H](O)COc2ccc(C(F)(F)F)cc2)CC1 473154492 IBIBCFGIOQIBHV-IBGZPJMESA-N 434.458 3.566 0 1 IHAF CCc1cc(O)nc(SCc2nc3c(I)cnc(Cl)c3[nH]2)n1 586967255 VUVGDMNURSTPOP-UHFFFAOYSA-N 447.689 3.566 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c(N)ncnc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055572 LPCPBDGTEQOVDA-AWEZNQCLSA-N 445.310 3.807 0 1 IHAF Nc1ccc(-c2ccc3[nH]c(-c4cccnc4S(=O)(=O)C(F)(F)F)nc3c2)cc1N 587127191 NUKDCJKQHBUTMB-UHFFFAOYSA-N 433.415 3.750 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccnc(Cl)c5[nH]4)nc3n2)cn1 587128966 VMZSIQKFWUYKQT-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587181013 LGTZMRSFDSRWSX-SSDOTTSWSA-N 428.205 3.839 0 1 IHAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)([C@@H](C)n1cc(C(F)(F)F)ccc1=O)[C@@H](C2)C3=O 587419348 BYJBHLIKNFTDRV-YZKSXIKRSA-N 448.441 3.698 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCN3CCOCC3)c(OC)c1)CC2=O 587475493 OSHGYDXZPKYKLJ-QHCPKHFHSA-N 441.524 3.771 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582428 PPKYBQGHOYXKBX-QPPBQGQZSA-N 436.464 3.860 0 1 IHAF C[C@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591316 DYVRXZAHHGZWDH-WIOPSUGQSA-N 432.476 3.688 0 1 IHAF Cc1ccccc1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591656 FXWSAGDVYPAONP-BVAGGSTKSA-N 431.488 3.890 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587718817 JZGNSKFYMMJKPJ-DYBLOJMWSA-N 430.268 3.632 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775897 AIUXTMUETLIFOB-QOKQMOMRSA-N 433.321 3.887 0 1 IHAF COc1ccc([C@]2(c3ccc(C4OCCO4)s3)NCCc3ccc(O)cc32)c(OC)c1 963340180 GAPSFZPMIFNEOQ-DEOSSOPVSA-N 439.533 3.954 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]21C(=O)[C@H](c2ccccc2O)Oc2ccccc21 963604654 DSZPNQSEOYMJEV-CDAVKZRYSA-N 431.488 3.890 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12C[C@H](O)[C@H](C)CO2 2356574765 MHNJMWLWHYJLNF-SZUZGJSQSA-N 446.628 3.656 0 1 IHAF C[C@@H]1OC(=O)C2=C1[C@H](O)C[C@H]1[C@]2(C)[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12CO 2356801005 QJJOGKCSJQTXOP-IXKVBESCSA-N 432.601 3.601 0 1 IHAF Cc1c(CCC(=O)NCCCN2[CH]NC=C2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2356809529 XWDIFVSOGPMZJK-UHFFFAOYSA-N 448.543 3.969 0 1 IHAF CC(C)(C(=O)Nc1ccccc1)n1cc(NC(=O)c2cncc(Br)c2)cn1 205234341 PPGNIPTZUNKPMZ-UHFFFAOYSA-N 428.290 3.667 0 3 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccccn1)[C@H]1c3ccccc3CCN1C2=O 8662191 UCOKPRCTQRVOGU-DHIUTWEWSA-N 429.476 3.574 0 1 IHAF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3ccccc3n2)CC1 13602947 TWQHGBJNKVFWIU-UHFFFAOYSA-N 434.584 3.846 0 1 IHAF Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)cc1 13864287 ALQRUULAVXAWSN-UHFFFAOYSA-N 441.553 3.921 0 1 IHAF CCCC1=NC2(CCOCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29324166 IXGRBJFUCJIPJN-UHFFFAOYSA-N 430.512 3.624 0 1 IHAF CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(C(C)(C)C)cc1 95552219 BFQMLUVYIFRQEQ-JOCHJYFZSA-N 449.551 3.550 0 1 IHAF C=Cc1ccc(C(=O)O[C@H]2C=C3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)cc1 96909152 SUKAISXKWGOQBJ-CJRSTVEYSA-N 445.471 3.551 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 101086989 RXBAZUHMGOEBGO-KQLKKISWSA-N 429.273 3.829 0 1 IHAF C[C@H]1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)[C@@H]1C 101100151 CSFHFKZZZJQWHN-FDCMFXBMSA-N 437.506 3.780 0 1 IHAF O=S(=O)(Nc1ccncc1Nc1cccc(I)c1)C(F)(F)F 103266629 RHTSKOPBSZUGID-UHFFFAOYSA-N 443.188 3.691 0 1 IHAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@H]2C1 116822121 MIEKLHFLBFABFC-QZTJIDSGSA-N 442.548 3.804 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(O)CO2 255287675 ZRIGWQMDPBPSHA-RNUVTWJCSA-N 448.644 3.880 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586945620 JNJDGUJDKVHBLO-UHFFFAOYSA-N 431.495 3.524 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)O2 587379205 ZYUGTMVJYCSLRP-PRPIBZDOSA-N 432.318 3.853 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@]13CCNC3)CC2=O 587485682 JQSOKEZDHPWDNH-RPWUZVMVSA-N 430.545 3.669 0 1 IHAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597334 YNLZLCKDIARRRO-NZQKXSOJSA-N 436.416 3.899 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587761608 QKLAMMIGUQQRHP-NSPYISDASA-N 427.314 3.528 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc([C@@H]4C[C@H]4C(=O)OC)cc3)nc2c1 587786369 QFSSPSWWRZICBF-ZWKOTPCHSA-N 427.526 3.585 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(OC)c3)c2O)c(O[C@@H]2CCOC2)c1 587926363 XOAUVXBYAJBFJD-QGZVFWFLSA-N 425.437 3.518 0 1 IHAF COc1ccc(C(c2ccc(OC)c(O)c2)[C@@H](CO)c2ccc(OC)c(O)c2)cc1O 1772601103 HQXXJLDQGUPOLZ-KRWDZBQOSA-N 426.465 3.737 0 1 IHAF CN1C(=O)S/C(=C\c2cc(OCc3cccnc3)c(O)c(F)c2Br)C1=O 1857558403 XSLNFYCMQHAUGW-SDQBBNPISA-N 439.262 3.934 0 1 IHAF CCn1c([C@@](O)(c2ccccc2)c2ccccc2F)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857579367 GSCNDXAITRWRBO-WGDIFIGCSA-N 447.510 3.590 0 1 IHAF COCCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857630278 VHCNNOYRAYCKOP-QGZVFWFLSA-N 435.908 3.977 0 1 IHAF Cc1nn(C)c2nc(C(=O)NC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12 1857639092 RAJFRUMSYLLKIX-UHFFFAOYSA-N 447.204 3.959 0 1 IHAF COc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)cc1OC 8588976 ILDQMFDXNYNCKD-QHCPKHFHSA-N 447.491 3.984 0 3 IHAF CNC(=S)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776788 WCQLASMFKOLNCY-UYAOXDASSA-N 445.629 3.900 0 1 IHAF N=C(N)c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1 2047781 ZJZBBFMRHRUCQD-UHFFFAOYSA-N 425.492 3.615 0 1 IHAF O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1cccc(Br)c1 9413525 PXSNCKDSUURFGU-SANMLTNESA-N 434.290 3.789 0 1 IHAF N=C(N)Nc1cccc(C(=O)Nc2ccc(S[C@H](CC(=O)O)c3cccnc3)cc2)c1 13589331 DKIPXVAZUQYHHQ-LJQANCHMSA-N 435.509 3.947 0 1 IHAF CCOP(=O)(OCC)[C@@H](c1ccc(O)c(OC)c1)N1CCN(c2ccccn2)CC1 26822165 LKAOJBJJWNYBDE-NRFANRHFSA-N 435.461 3.883 0 1 IHAF Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1 42888145 VOSXYXQMEFDJMI-UHFFFAOYSA-N 436.943 3.892 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccc(Cl)cc1Cl)CN(C)[C@@]21C(=O)Nc2ccccc21 43121389 GEZBWINUHCTROM-VSDWSMLSSA-N 444.362 3.761 0 1 IHAF Cc1ccc(CNC(=O)[C@H](CCCN)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1 45302292 CIQGETKTCDBNGU-QFIPXVFZSA-N 438.620 3.921 0 1 IHAF O=C(CC1CC1)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2 103230973 MJSPEDAFJRQTOS-UHFFFAOYSA-N 425.451 3.731 0 1 IHAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(F)cc2)CC1 103254631 RQNLXXKOHOBYOE-OAQYLSRUSA-N 430.564 3.702 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Cl)nc1 146096439 XRTOWMFQMULZSA-WMLDXEAASA-N 430.936 3.572 0 1 IHAF O=C(Nc1ccc2c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1)[C@H]1CC1(F)F 146950532 SEAWZPFSTWYPJA-OAHLLOKOSA-N 438.438 3.537 0 1 IHAF O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCOCC5)ccc4[nH]3)c2c1)[C@H]1CC1(F)F 146972884 PVMIBRDKTVSNOE-OAHLLOKOSA-N 438.438 3.537 0 1 IHAF CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)ccc1c23 169308094 GIDFIRMLDHUPHY-UHFFFAOYSA-N 449.576 3.763 0 1 IHAF CC(C)N1C(=O)[C@@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC(F)F)CC1 201222653 KVINGKFWXAVUAO-KGMOOGKZSA-N 447.526 3.960 0 1 IHAF C[C@](O)(Cc1cn(Cc2ccccc2)nn1)c1ccc(S(=O)(=O)c2ccccc2)cc1 299824524 BASKPUNYJAACQO-DEOSSOPVSA-N 433.533 3.609 0 1 IHAF COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCC(=O)Nc1cccc(Cl)c1 299855480 BDXSWWDHEVNYKJ-PXNMLYILSA-N 448.884 3.699 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccccc2)C1 299887714 ZHKBRKLSHHBTBY-KCZVDYSFSA-N 435.524 3.904 0 1 IHAF CCOc1cc(/C=C/c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)ccc1OC(F)F 587130704 OJYMYRZZMRSFKR-UXBLZVDNSA-N 437.468 3.984 0 1 IHAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3c(S)nc(S)nc3[nH]2)c1 587155770 GZTXGXUKQLJDFQ-UHFFFAOYSA-N 433.515 3.537 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1CCCN1C(=O)c2ccccc2C1=O 587582742 NZKBORGOOMJMAQ-PZJWPPBQSA-N 429.428 3.799 0 1 IHAF CN1C(=O)CS/C1=C/[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616332 BSWNXEOZPDMLLS-ZEOOZCGZSA-N 435.457 3.889 0 1 IHAF CCOC(=O)Cc1[nH]c2c(C)cc(Cl)cc2c1OCCN1C(=O)c2ccccc2C1=O 587626877 JFAWXORZFGOCJN-UHFFFAOYSA-N 440.883 3.910 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587737778 ZUJSESGJDRYXLR-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587762919 GYYHWYCMQNKVOD-YUNKPMOVSA-N 430.277 3.636 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587805537 HKJBADUBFWXGBS-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF CCOP(=O)(OCC)c1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962705852 FNPIFOPSQALNAI-YOEHRIQHSA-N 431.347 3.906 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 963222562 KYEFOXVCANOEOS-DYESRHJHSA-N 427.382 3.975 0 1 IHAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857636252 ZPGXVPLBDTVZDS-ZDUSSCGKSA-N 441.347 3.939 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356512424 SRTGQBIWSBCVSM-LYWUDMHNSA-N 448.644 3.735 0 1 IHAF CCO[C@@H]1OC(C(=O)N2CCOCC2)=C[C@H](c2csc3ccccc23)[C@H]1CCCO 13656749 ZAEIKBMJJZBYJX-IEGUWTFLSA-N 431.554 3.509 0 3 IHAF COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCC[C@@H](C)C3)c3ccccc3C(=O)N1CC2 4134241 AXDIXZKWQNKRIC-GRFCFPJTSA-N 434.536 3.799 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(F)cc2)cc1 100108662 YNRUWZHBZXHABW-ACHVPNTGSA-N 438.524 3.630 0 1 IHAF Cn1cnc(C(=O)N(Cc2ccc(F)c(OC3CCCC3)c2)[C@@H]2C[C@@H]3CNC[C@@H]3C2)c1 101322129 CLMVMIDTRWHVDW-REPLKXPHSA-N 426.536 3.521 0 1 IHAF O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1c(Cl)cccc1Cl 103208431 UVWVCRXWINAUJN-UHFFFAOYSA-N 435.296 3.900 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2nc3ccccc3s2)C1 146350263 QCYLNVINPBFEFB-SFHVURJKSA-N 441.463 3.806 0 1 IHAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc21 169308088 KNVYAZTZZYKWBR-HKBQPEDESA-N 434.517 3.772 0 1 IHAF COc1ccc(SCC(=O)NC[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C/C=C/CCCC(=O)O)cc1 169360070 NQMJGHAXAWFGIU-VQKFILHVSA-N 433.570 3.898 0 1 IHAF COc1ccccc1[C@H]1[C@@H](C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694828 XYWTWQRTNSXXMQ-MSOLQXFVSA-N 444.365 3.755 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2OC)ncc1C(F)(F)F 169705179 LIINMIMWAFWJJB-VXGBXAGGSA-N 439.438 3.539 0 1 IHAF CCNc1nc(Nc2cc(F)c(C(=O)N(C)CCOC)cc2OC)ncc1C(F)(F)F 169705196 GJCLYPFMHNLVHM-UHFFFAOYSA-N 445.417 3.537 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cccc3ccccc23)C1 299875847 DOYYQVYXABUFLP-QFZRFWILSA-N 427.504 3.669 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914472 QDJTXTNVWKKZKN-UHFFFAOYSA-N 437.477 3.582 0 1 IHAF Cc1ccc(-n2ccnc2SCc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c(C)c1 586967161 YEMGAQQAPAVMIL-UHFFFAOYSA-N 441.582 3.908 0 1 IHAF CN(C)C(=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170997 WXLOHFVRUYQGGE-UHFFFAOYSA-N 444.513 3.933 0 1 IHAF O=CNc1ccccc1[C@@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575828 DOJDNZZTYBHSNN-ZJSXRUAMSA-N 433.416 3.682 0 1 IHAF CC(C)([C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)N1C(=O)c2ccccc2C1=O 587582536 MDZFXIYIJWQQSA-DENIHFKCSA-N 429.428 3.797 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(C)n(CC)n3)c(=O)c3ccccc23)c(O)c1 587666562 DCWLCZPUQHSDLD-UHFFFAOYSA-N 445.523 3.829 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775935 AKQTVPBONYWVPS-MPZARTNMSA-N 449.320 3.624 0 1 IHAF C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2)C1 587877081 ZPKCINNABREZFN-ZIAGYGMSSA-N 428.489 3.846 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3cccc(OC)c3)c2O)c(O[C@H]2CCOC2)c1 587926360 XOAUVXBYAJBFJD-KRWDZBQOSA-N 425.437 3.518 0 1 IHAF CC(C)CCOC(=O)C[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151264 STFNEBJGCLIRHI-VBKZILBWSA-N 426.535 3.584 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCCCC4)cc3)c(F)c2)C(=O)O1 1239900919 BXJJRQXYYZMMDB-FQEVSTJZSA-N 439.487 3.580 0 1 IHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@@H]3C[C@H](C)O[C@H](C)C3)c2cn1)c1ccccc1 1772570514 NEMNOJBQIFOKFE-TXDAXLQXSA-N 439.516 3.802 0 1 IHAF COc1ccc(-c2c(OCc3cccnc3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1 1772605534 MDGWPZPCWHVJEY-UHFFFAOYSA-N 445.475 3.674 0 1 IHAF O=C1NC(Cc2ccc(OCc3ccccc3)cc2)=N[C@@H]2[C@@H]1N=CN2CCc1ccccc1 1857591602 IKJUANOJKUORDY-UIOOFZCWSA-N 438.531 3.618 0 1 IHAF COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)n1cc(CO)nn1 1857597978 DDSMLXYGJHICME-LJQANCHMSA-N 425.286 3.727 0 1 IHAF O=C(Nc1nn(Cc2nnc(-c3ccco3)o2)c2nc(C(F)(F)F)ccc12)c1ccco1 1857617905 LXXQAVRQRUZCLZ-UHFFFAOYSA-N 444.329 3.987 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3(O)CC3)cc21 1857619302 HBVZJRVZWFEGBX-UHFFFAOYSA-N 441.531 3.595 0 1 IHAF Cn1cc(/C=C2\C[C@@](CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)c2ccccc21 1857632505 XBKUBIGECMBITH-PVBBERPISA-N 425.868 3.750 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CNCC[C@@H]2CC(=O)Nc2cccc(O)c2)no1 2356861145 UFYKARAAJGGLRQ-NHCUHLMSSA-N 448.567 3.809 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)c(F)c3)c21 2459252 RMQCBJWITOCOGU-UHFFFAOYSA-N 445.285 3.827 0 1 IHAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCc3ccccc3C2)[C@H]1c1cccs1 20507867 ZLYNYYYBZKKKDN-BJKOFHAPSA-N 445.588 3.833 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4[nH]c5cc(F)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 29414761 FMFIHKGZBDJDPJ-IFKAHUTRSA-N 432.495 3.712 0 1 IHAF N[C@@](CO)(CCc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)COP(=O)(O)O 49068973 NRSOKUKPKITAQK-HSZRJFAPSA-N 443.436 3.878 0 1 IHAF COc1ccc(-c2nnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1OC 82082359 GZHWAPRHGNDGLP-UHFFFAOYSA-N 444.491 3.553 0 1 IHAF CCOc1ccc(CCNc2ncc(C(=O)NCC3CC3)c(-c3ccco3)n2)cc1OC 82142667 BQOIIZRTPICOCG-UHFFFAOYSA-N 436.512 3.938 0 1 IHAF C[C@H]1CNc2c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82228025 BXXZEAXWFHCMRW-ZDUSSCGKSA-N 431.323 3.964 0 1 IHAF CO[C@@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5 100660177 UAJHQGGBORDTST-MFWGTVLXSA-N 445.575 3.583 0 1 IHAF CCc1cc(-c2nnc(-c3cc(C)nc(N(CC)CC)c3)o2)cc(C)c1OC[C@@H](O)CO 103241774 UPQLDVCMIQYNAU-FQEVSTJZSA-N 440.544 3.556 0 1 IHAF Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(Cl)c3)n(C3CCOCC3)c2n1 103243472 MDLCQKMJAAOZTD-UHFFFAOYSA-N 426.952 3.558 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc31)CNCCC2 115008451 DTMGSSYHCAMZHW-UHFFFAOYSA-N 439.441 3.841 0 1 IHAF N[C@@H]1C[C@@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904313 HQICZWRMSXLUFU-HZPDHXFCSA-N 447.493 3.578 0 1 IHAF Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(F)c4cn[nH]c(=O)c34)cc(F)cc12 147028719 YQIWEIZIYSTBLA-LSDHHAIUSA-N 439.470 3.811 0 1 IHAF O=C(NCc1cccc2c1OCCO2)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166158841 PYCCUBZQMDLDCK-UHFFFAOYSA-N 429.476 3.936 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ncccn2)CCCN(C)C1 169335873 GCBVHMALPLYHIR-LJQANCHMSA-N 440.491 3.577 0 1 IHAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)C1 169341612 LFVHQONKLZVOCY-MJGOQNOKSA-N 449.979 3.594 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]1[C@@H]2C 169361540 XLAGJGYXKBDIQM-LNBULTNVSA-N 432.571 3.809 0 1 IHAF COc1ccc(NC(=O)C2(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3ccc[nH]3)CC2)cc1 222502369 YTVPAQCTMYIKEZ-MOSHPQCFSA-N 442.475 3.873 0 1 IHAF O=C(O)c1cc(F)cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586943644 BYSSLRVIKOBIHI-UHFFFAOYSA-N 445.497 3.650 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(Br)cc(C(=O)O)c3[nH]2)C(F)(F)C1 587132799 VHUHYEDWFSOFNP-JTQLQIEISA-N 446.248 3.993 0 1 IHAF Cn1nc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c(I)c1C(=O)O 587180518 SVEPJTFQCJMOOA-UHFFFAOYSA-N 437.024 3.573 0 1 IHAF O=C1C[C@H](c2ccc(OCC(=O)N3CCC(O)CC3)cc2)Oc2c1ccc1c2CCCC1 587516161 ZATOKGLDVZNKLD-XMMPIXPASA-N 435.520 3.634 0 1 IHAF CN(C)C(=O)COc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570477 IYCVOEDXLGSBCU-RCZVLFRGSA-N 433.460 3.736 0 1 IHAF CC(C)(C)OC(=O)N[C@H]([C@@H]1CCCOC1)[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962705820 FHMRQFUHBOCQQA-DDBAPUKQSA-N 442.478 3.693 0 1 IHAF CCOC(=O)C[C@]1(c2cc(F)cc(F)c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962958945 DDQOXHPKVYAHCN-FOIQADDNSA-N 445.796 3.692 0 1 IHAF Cc1cccc(Cl)c1OC1CN([C@H](C)c2nc(O)c3cnn(C4CCOCC4)c3n2)C1 1772589884 YKADQASNPMEPGU-CQSZACIVSA-N 443.935 3.669 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](O)[C@H](F)C1 1772590812 VLRHZLKUJNLZIT-QAPCUYQASA-N 435.377 3.986 0 1 IHAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(-c4ccccc4)on3)CC[C@@H]2O)c1 2356286952 UHLJSDWMQRPMPK-FUDKSRODSA-N 437.496 3.623 0 1 IHAF CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CC[C@@]1(C)C(C)=CCC[C@H]1C 2356420416 ZWSGURSNDHDWDQ-OFNKIYASSA-N 439.666 3.692 0 1 IHAF CCOc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2456184 YIGHHYQFXGXTSR-UHFFFAOYSA-N 439.331 3.558 0 1 IHAF O=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1cccs1 2971046 ZNBMMCGKFLFAIE-UHFFFAOYSA-N 432.530 3.807 0 1 IHAF O=C(NCCCc1ccncc1)[C@@H]1CC12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2 11789147 PRVQPTZBSYVJRI-FQEVSTJZSA-N 434.515 3.693 0 1 IHAF COc1cccc2cc(C(=O)NCCCCN3CCN(c4nc5ccccc5[nH]4)CC3)oc12 13679074 BGNLEFFBMRBOQF-UHFFFAOYSA-N 447.539 3.650 0 1 IHAF COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCCN1Cc1ccccc1 13820602 BGNYQRZTZGGUOK-INIZCTEOSA-N 433.346 3.861 0 1 IHAF CC(C)=CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 28714021 PBTSVPANWCWKSA-UHFFFAOYSA-N 444.023 3.780 0 1 IHAF COc1cccc(CCc2ccccc2OCCCN2CCN(c3ncccn3)CC2)c1 40860630 CYDGNUMWYIAVLK-UHFFFAOYSA-N 432.568 3.862 0 1 IHAF in-vitro Cc1cc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c(C)o1 64559299 OYNHLWUVQYFACV-UHFFFAOYSA-N 437.521 3.672 0 1 IHAF NCc1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(CN)c1 66102066 MAJZBHXGPRNRPK-DEOSSOPVSA-N 426.568 3.955 0 1 IHAF COc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73170195 PQUVOPJNQGPHAI-UHFFFAOYSA-N 437.402 3.690 0 1 IHAF COCCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c3ccccc3nc-2c1O 101880627 AMJBTCPWCDYYBF-UHFFFAOYSA-N 444.463 3.897 0 1 IHAF C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)C1 139457110 FQZKBSZZYWJJDO-UHFFFAOYSA-N 428.851 3.950 0 1 IHAF CCC[C@@H](Nc1cncc(-c2ccc(CNC(=O)[C@@H]3CCC(=O)N3)cc2)n1)c1ccccc1 141175270 JTYUGBIHZUNMGW-YADHBBJMSA-N 443.551 3.992 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169290983 LLYKFTJDMLXUDK-CFCLRGSOSA-N 433.548 3.542 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169344090 VIHWKPLDJKOFHT-VQRLZTLASA-N 447.506 3.659 0 1 IHAF Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711382 MFGKZARMWPDUGR-QHCPKHFHSA-N 446.547 3.575 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@](C)(CO)O2 255286261 YYCIOSLBPFDAGH-DFASIDOVSA-N 448.644 3.880 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@@H]3C[C@H]4CC[C@H]3C4)c2cn1 261081856 BURBSRHEPGFKHA-XGHQBKJUSA-N 440.555 3.889 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(I)c(O)c(OC)c1)[C@@H](C2)C3=O 587427905 LNLLQUCEDXGRKO-VOJFVSQTSA-N 438.217 3.503 0 1 IHAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587434854 BIWTWQQPCOBNCN-BUKPSGGLSA-N 445.512 3.534 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1cc(C(=O)O)n(C)c1)(c1ccccc1C(=O)O)CC2=O 587471822 VSTDVEJFYWLGIK-VWLOTQADSA-N 449.459 3.989 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(I)n1 587871076 YRTFUGDTCQYULH-UHFFFAOYSA-N 437.212 3.776 0 1 IHAF CCN(c1ccc(-c2csc(/C(=C/c3ccccc3O)C(=O)O)n2)cc1)S(C)(=O)=O 587923327 MNNZLOSINZCNJQ-ATVHPVEESA-N 444.534 3.927 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccc2F)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962643701 XULNSOAJKMWKHW-IZHWHUGBSA-N 429.488 3.751 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)NCCc3cc4cccc(OC)c4nc32)C1=O 963064356 HIOKLVIIHOKZQD-HFZDXXHNSA-N 429.520 3.633 0 1 IHAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12NCCc1c(OC)ccc(Cl)c12 963259075 RAYFWQZKFWAGFI-QHCPKHFHSA-N 442.899 3.675 0 1 IHAF CN1C(=O)S/C(=C\c2cc(OCCc3ccncc3)c(O)cc2Br)C1=O 1857600818 AGJKRCIEWIZOAO-SXGWCWSVSA-N 435.299 3.837 0 1 IHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(CCc3ccccc3)=NO2)cc1 13489878 HPZCGLBBALBXSW-QFIPXVFZSA-N 449.532 3.717 0 1 IHAF O=C(OC[C@@H]1OC(c2ccccc2)O[C@@H](COC(=O)c2ccccc2)C1O)c1ccccc1 14686987 QUAGRSUQVIEFQA-BYWBXPOJSA-N 448.471 3.544 0 1 IHAF biogenic CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1 45285647 NCDDGJXXXGZHCT-JBSJSSKOSA-N 439.644 3.845 0 1 IHAF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081061 AUZVIHPGZMWWLF-GOSISDBHSA-N 441.553 3.629 0 1 IHAF O=C(OCCCCn1c(-c2cccnc2)nc2c(NCC3CC3)ncnc21)C(F)(F)F 82184550 BXPMIQDLLCSASS-UHFFFAOYSA-N 434.422 3.596 0 1 IHAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95795110 AWOAWKSUOZEGPG-JBRSBNLGSA-N 434.511 3.594 0 1 IHAF Nc1ccccc1Nc1ccc2c(c1)OCc1cc(OCCN3CCOCC3)ccc1C2=O 103273363 RFZYRKMIORTLFC-UHFFFAOYSA-N 445.519 3.847 0 1 IHAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@@H]3NC(=O)C2(N)CC2)no1 169697154 NELJVFSIQMBCNA-INIZCTEOSA-N 428.851 3.546 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C[C@H]2F)cc1 169709328 OPJFOQZOUAXGGJ-JGMDCFHESA-N 449.473 3.918 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cnc(N)nc3)c2cn1)c1ccc(F)c(Cl)c1 205428652 REWAQBWZHLIKFN-SECBINFHSA-N 426.843 3.672 0 1 IHAF CCn1c(NC(C)C)nc2c([C@@H]3CCN(C(=O)c4ncccc4C)C3)csc2c1=O 299862572 JUDJZYCORAYMNM-OAHLLOKOSA-N 425.558 3.631 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504694918 NILKEYZRQOIGIQ-JIZOJPPGSA-N 438.612 3.526 0 1 IHAF biogenic COC(=O)c1cc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2cc1OC 587018787 PHGUCPTWVQSQEB-UHFFFAOYSA-N 437.477 3.844 0 1 IHAF Cc1ccc(S(N)(=O)=O)cc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369135 COIQEPWYTGICOQ-GMAHTHKFSA-N 441.480 3.761 0 1 IHAF CCOC(=O)Cn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587551113 DGMASRGOFUDSNM-NQIIRXRSSA-N 442.855 3.817 0 1 IHAF CCOC(=O)C1CCN(C(C)(C)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587580243 BESIKSHUJQVBKZ-NZQKXSOJSA-N 439.508 3.776 0 1 IHAF CCOc1ccc(-c2nn(-c3ncnc4[nH]cnc34)c(=O)c3ccccc23)cc1OCC 587670135 OQZMCDNMBOMFMW-UHFFFAOYSA-N 428.452 3.516 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587731458 LYKBOUBGJSBPBP-GIPWTMENSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587761071 ODSKLKGTKXFUCO-GQNMWPQZSA-N 433.321 3.534 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587763664 LAGGWQMQJALEER-BIBXISHDSA-N 436.325 3.613 0 1 IHAF O=C(c1ccc(N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1)N1CCC(O)CC1 653677658 DUGIDRDTPNGLPI-UHFFFAOYSA-N 446.503 3.542 0 1 IHAF CN1C(=O)C[C@@H]2CNC3(CCN(Cc4ccccc4Br)CC3)c3cccc1c32 963018765 CLIXEPPLPGWMQO-QGZVFWFLSA-N 440.385 3.994 0 1 IHAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)NCCc1c2sc(C)c1C 963025762 OXCKBUSLHUUOIO-CVDCTZTESA-N 428.554 3.680 0 1 IHAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)NC2CCCCC2)C(C)C)cc(OC)c1OC 1772646662 WUNXVBQYESIHHH-LEQVUBRHSA-N 449.617 3.621 0 1 IHAF Cc1nnc2n1-c1ccc(-c3ccc(=N)[nH]c3)cc1[C@H](Nc1cc(C3CC3)nn1C)CC2 1857563304 KMQHITDJALBWNZ-LJQANCHMSA-N 426.528 3.761 0 1 IHAF COCCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl 1857630277 VHCNNOYRAYCKOP-KRWDZBQOSA-N 435.908 3.977 0 1 IHAF COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCC1CCNCC1 1857752304 IDDHMCIGVNIEHD-UHFFFAOYSA-N 445.633 3.735 0 1 IHAF CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)[C@@H]1c1ccc(OCC)c(OC)c1 4034750 DXDJGDAKUPZGHP-QHCPKHFHSA-N 432.561 3.565 0 3 IHAF Cc1noc(C)c1S(=O)(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 103282003 LBYULFCHJYLECV-UHFFFAOYSA-N 426.538 3.628 0 1 IHAF CC[C@@H]1/C(=C/c2cccc(Cl)c2Cl)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53650936 MZJWBGJXCDTNJV-LWLPBDFMSA-N 435.307 3.580 0 1 IHAF O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2sc3ccccc3c21)c1ccc(F)cc1 9860755 GTLDJRXYDDESFD-UHFFFAOYSA-N 445.475 3.843 0 1 IHAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2CC[C@@H]3C(C)(C)[C@H]4C[C@@]23C1=C[C@H]4OC(=O)C=C(C)C 2356380542 JQLIAXTXXMKSKB-QPYFDKIWSA-N 432.513 3.672 0 1 IHAF COC(=O)C1=C(OC)C(=O)O[C@@H]1c1c(Cl)c2cc(-c3ccccc3)ccc2oc1=O 1911573757 JVCIARGPKLYOKH-GOSISDBHSA-N 426.808 3.785 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1F 82213945 CEIBSZWPBAVNMX-KBAXUAGMSA-N 440.515 3.603 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1 142049011 ULJRYBNDRRRMBJ-URXFXBBRSA-N 448.579 3.827 0 1 IHAF COC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1cncn1 95558764 KLVDMBTYFVGHGX-KRWDZBQOSA-N 430.306 3.968 0 1 IHAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 261101248 GJKGOLAEKKKXBM-XYWHTSSQSA-N 426.601 3.903 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4nc5ccccc5[nH]4)c3)CC2)CC1 618009837 LFQPUEDMPJRGPN-UHFFFAOYSA-N 446.643 3.814 0 1 IHAF Cc1cccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)c1 473155007 NVMRBEYXROKPDP-UHFFFAOYSA-N 439.519 3.719 0 1 IHAF Nc1ccc(-c2cc(O)n(-c3nc(S)ncc3C(=O)Nc3cccc(F)c3)c2O)cc1 587945954 QCJQMJZMADKAHM-UHFFFAOYSA-N 437.456 3.608 0 1 IHAF COc1cc(OC)c2[nH]c([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)nc2c1 586939257 ZSOBIWRNFFKEGP-INIZCTEOSA-N 449.598 3.970 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723176 WKVZERCHENRWGU-BWKAKNAASA-N 441.203 3.640 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(Cc1cnn(-c2ccccc2)c1)C(=O)O 587583375 VQFQHSZJIALGHX-SQJMNOBHSA-N 442.427 3.606 0 1 IHAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(Br)cnc(Cl)c2[nH]1 587194128 LZTYKOXNRKIBPB-SNVBAGLBSA-N 432.750 3.891 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587233226 KKPGBAQNONVRKN-JKSUJKDBSA-N 436.578 3.754 0 1 IHAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587190062 FWEVGJRTDMTNQF-LJQANCHMSA-N 444.557 3.770 0 1 IHAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@@]21C 587561020 MALNJZPKYWEPAF-HCJNYBNXSA-N 435.524 3.548 0 1 IHAF C=CN1CC[C@H]([C@@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)C1=O 963914327 HPMUFEQBASDGNA-YTZAWJCFSA-N 428.529 3.839 0 1 IHAF C[C@H](c1ccc2c(c1)CCO2)N(C)Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1 1772645720 FGWBDFGBZYJHHD-MRXNPFEDSA-N 442.943 3.996 0 1 IHAF N#CN1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772570033 GMPSCGGNUUCRKH-UHFFFAOYSA-N 425.361 3.523 0 1 IHAF CCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 12360860 RCAFDWRZBCCVMU-UHFFFAOYSA-N 441.495 3.873 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1=Cc2ccccc2C1 13589843 KDUABGHADAVNCI-QHCPKHFHSA-N 426.472 3.691 0 1 IHAF C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O 13807758 OBFAZXJZCQDBEH-UZLBHIALSA-N 438.450 3.893 0 1 IHAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCCc1ccc(Cl)cc1-n1cccc1)C(=O)O 13781080 XSYRXKPOOFUMNW-GCJKJVERSA-N 437.920 3.665 0 1 IHAF N=C(N)c1ccc(OCCCOc2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)cc2)cc1 26745091 WQLMTEDWPLOZEM-UHFFFAOYSA-N 428.496 3.646 0 1 IHAF CC(C)[C@H]1CCCC2=C1C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26992942 BNJVXPHUCHCJOE-LLVKDONJSA-N 432.325 3.990 0 1 IHAF CN(C)CCCNCc1cccc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)c1 28642658 AWLFUVKSBDUGKX-UHFFFAOYSA-N 447.627 3.687 0 1 IHAF Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCN(C)CC3)CNC4=O)ccn2)cc1C 82157981 OAVAWUCQTZYDRR-UHFFFAOYSA-N 443.551 3.653 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82219740 JNADESSOPKAWLA-LQQGROISSA-N 442.478 3.954 0 1 IHAF CC(C)OC(=O)/C=C/n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1 115887037 SYKGZNSAXPOGIB-VMPITWQZSA-N 438.450 3.861 0 1 IHAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCCN(Cc5ncccc5F)C4)cc23)ccn1 147778470 APADOXMKQCWQGW-LJQANCHMSA-N 444.514 3.862 0 1 IHAF CC1(C)Oc2ccc(-c3cccc(OC(F)(F)F)c3)cc2[C@@]2(COC(N)=N2)C12COC2 220720864 QIAHDRDUKXPIPE-NRFANRHFSA-N 434.414 3.980 0 1 IHAF N=C(N)[C@@H]1C=C(Cn2c(C(=O)OC[C@H]3CCC[C@@H](C(=N)N)C3)cc3ccccc32)C=CC1 263621024 SDPCOHPMBQGZNR-YSIASYRMSA-N 433.556 3.979 0 1 IHAF in-vitro COc1cc2c3c(c1)O[C@](C)(c1cc(Br)c(O)nc1/C=C/N(C)C)[C@@H](C2)C3=O 587411502 CRDAEFQQRQFUAP-UEYPTBCFSA-N 445.313 3.753 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581841 JFIBYSCPJCJOAM-INNNHTAQSA-N 443.455 3.787 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(O)ccc3O)c(=O)c3ccccc23)c(O)c1 587666919 IFESZGABCRSCHA-UHFFFAOYSA-N 445.475 3.715 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768221 LRKUSJZGCNOSTL-YHQOMNDMSA-N 430.321 3.753 0 1 IHAF C[C@@]12C[C@H]3[C@H](Cc4ccccc4)N[C@@H]1CCC[C@@H]2N3C(=O)COc1ncnc2ccccc12 618016984 PRSVBTVCKUZXLN-RTCYWULBSA-N 442.563 3.751 0 1 IHAF Cc1cc2oc(N)c([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)c2cc1C 962968590 PHBTXHFUYBFIJZ-FZKQIMNGSA-N 434.826 3.612 0 1 IHAF CN1Cc2c(C3=CC[C@H](C(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772624678 QIMQFCABVOSUOP-HNNXBMFYSA-N 432.499 3.705 0 1 IHAF NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl 1857760312 AGQYRESFJMYAJP-UHFFFAOYSA-N 429.929 3.530 0 1 IHAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccccc1 2356508814 RDWFCTPDCNFCGV-PMWMKWCKSA-N 446.595 3.976 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@]2(C)[C@@H]([C@H]1O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 2356578911 KRRVFCHKYIKQTQ-GWKUQBDXSA-N 448.644 3.735 0 1 IHAF CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@]35CC[C@]12C 2356617304 XIIQNPDBQYQJDK-NOUIKFFGSA-N 430.677 3.683 0 1 IHAF COc1ccccc1NC(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114348375 GZZPKHLUNHCCCE-UHFFFAOYSA-N 442.479 3.993 0 1 IHAF CCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(N)nc21 29127866 UFBIQEAFJOHPCC-UHFFFAOYSA-N 430.516 3.655 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356718576 ZRIGWQMDPBPSHA-PNVCSFFKSA-N 448.644 3.880 0 1 IHAF COc1cccc(-c2nc(CCOc3ccc(C[C@]4(C(=O)O)CCCO4)cn3)c(C)o2)c1 34717812 MNVXKRKUKYAITA-DEOSSOPVSA-N 438.480 3.851 0 1 IHAF C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 45284185 VBTOPTREEDAWSQ-CXAGYDPISA-N 446.477 3.884 0 1 IHAF COc1cccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 40763340 WLSHLUSAEVHZGP-NLJOTIRTSA-N 434.580 3.821 0 1 IHAF CC(C)(C)[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45254203 OBEHZHAPFOBKFJ-FQEVSTJZSA-N 435.499 3.889 0 1 IHAF O=C(CNC(=S)Nc1ccc(F)cc1)N1CCC(c2noc3cc(F)ccc23)CC1 95594972 MFNSHUUYYNFINL-UHFFFAOYSA-N 430.480 3.799 0 1 IHAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C(C)C)C(=O)c1ccccc12 95569055 CEKLVXOXWIQUBD-RDGATRHJSA-N 439.508 3.675 0 3 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc(F)cc1 95894216 SXCZHWGWCCEFBQ-CUYJMHBOSA-N 432.495 3.824 0 1 IHAF O=C1CCc2cc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3cc2N1 586946810 SSICBCKHAGJKFH-UHFFFAOYSA-N 444.563 3.716 0 1 IHAF O=C(O)CSc1ncccc1-c1nc2c(Br)ncc(Br)c2[nH]1 586967420 WSEQYCFKCWCWGQ-UHFFFAOYSA-N 444.108 3.722 0 1 IHAF O=C(Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)c1ccc(Br)o1 587365557 DRCJBVQWNRWBLA-UHFFFAOYSA-N 427.214 3.711 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(CCNC(=O)OCc3ccccc3)nc2c1 587228480 MWLVKSDQJNLQDC-UHFFFAOYSA-N 432.274 3.581 0 1 IHAF COc1ncc(Br)nc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656672 IWGORLYKJGQMSC-UHFFFAOYSA-N 427.233 3.753 0 1 IHAF COc1ccc([C@@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587581113 KATHRMBMKFZYKX-RCZVLFRGSA-N 443.459 3.940 0 1 IHAF C=CN1CC[C@H]([C@]2(c3cnccn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342261 CXJDVKMWMQHYPE-UWUFEASWSA-N 445.450 3.568 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2ccc(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586949824 BPFVHKVFTJVMQD-UHFFFAOYSA-N 425.441 3.941 0 1 IHAF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1CCN1CCOCC1 587579286 UBWZOWBBDJSIFN-ZEQKJWHPSA-N 448.519 3.846 0 1 IHAF O=S(=O)(Cc1nc2cc3c(cc2[nH]1)OCCCO3)Nc1ccc(N2CCCCC2)cc1 586950132 AGKMAZRXZVXLFB-UHFFFAOYSA-N 442.541 3.656 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2NC3(CC3)Cc3ccc(Br)cc32)c1OC 961324701 NFTPAOQVKMXKQW-HNNXBMFYSA-N 435.318 3.646 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(C(=O)c3c(Cl)ccc([C@H](N)CC)c3F)cn2)c1 1772635784 VDGBZWPGNZQNMT-MRXNPFEDSA-N 430.867 3.877 0 1 IHAF O=C(NCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772606239 VNYZTRSYVPOOCP-UHFFFAOYSA-N 444.413 3.793 0 1 IHAF C[C@@H]1NCCN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H]1C 13796214 SXXBAKJGMRVJNF-KBPBESRZSA-N 445.951 3.603 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N=C(c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169702732 LBQQJPUROPEYKE-HKUYNNGSSA-N 437.477 3.983 0 1 IHAF CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3ccccc3)ccc2=O)c1 206930665 MMLZMOJJDMGVME-UHFFFAOYSA-N 435.528 3.926 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(S(=O)(=O)c4ccccc4-c4ccccc4)C[C@H]3C2)n1 167180388 MQTXOZVHTGJKDC-OYRHEFFESA-N 434.565 3.517 0 1 IHAF COc1ccc(-n2nc(C(=O)N3CCC[C@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 8595509 LGJJVLUHDCQSAL-INIZCTEOSA-N 430.508 3.758 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC1CC1 13745908 ZGFXSRVXZARDSQ-MLHJIOFPSA-N 425.310 3.811 0 1 IHAF Brc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 28713151 ONNUQTHSUUAZBP-UHFFFAOYSA-N 427.306 3.958 0 1 IHAF NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc3cc(F)ccc3c2)CC1 28821524 LSKWSFUPQIOHOG-VWLOTQADSA-N 433.527 3.904 0 1 IHAF C[C@@H]1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)[C@H]1C 28876331 CSFHFKZZZJQWHN-XYCLOBBJSA-N 437.506 3.780 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(COCC(=O)O)(C3)C2 28882224 ONHLADOANHWPPY-NDEWWWAJSA-N 435.948 3.910 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 40533380 SRQAGRRGQDGCLX-GLDPYIMESA-N 447.560 3.806 0 1 IHAF CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 40975170 RTEVSGHQXDGFOD-UHFFFAOYSA-N 439.375 3.821 0 1 IHAF C[C@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 95662216 VYMVFFWJSQISGH-FCIWJLQFSA-N 436.508 3.851 0 1 IHAF OC[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874686 ORMVNUUTXAJIFU-GSDHBNRESA-N 432.543 3.707 0 1 IHAF c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCSCCN1 96923679 HVQIFWZIWZDYAE-UHFFFAOYSA-P 446.620 3.855 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@H]1C2 100772857 GEOMINBWFXSCOW-ZXUWPDENSA-N 444.524 3.631 0 1 IHAF endogenous,in-man COC(=O)[C@H]1[C@@H]2CC[C@H]3C[C@H]1/C(=C/c1ccc(I)cc1Cl)CN32 100912916 CITPUJYNYUEWLI-PCEMWVLDSA-N 443.712 3.984 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 169621649 NYHXCNKVSOIARD-MHJWWLGRSA-N 446.628 3.656 0 1 IHAF Cc1cc(O)cc(-c2nn(C)cc2-c2cc(NCCCCO)nc(-c3cccnc3)n2)c1 299840071 VIFWXIGBUPPNHD-UHFFFAOYSA-N 430.512 3.805 0 1 IHAF O=S(=O)(CCc1nc2c(Br)cnc(Cl)c2[nH]1)c1ccc2c(c1)CCC2 586920833 RWVUGDMXNMEJQE-UHFFFAOYSA-N 440.750 3.879 0 1 IHAF CCOC(=O)c1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2c1 586954271 ADDUVZIZYBLOFJ-UHFFFAOYSA-N 427.526 3.616 0 1 IHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 586964850 MOSQOCWRDQIUDE-UHFFFAOYSA-N 425.415 3.576 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C(c4ccc(O)cc4)=COc4cc(O)cc(O)c41)[C@@H](C2)C3=O 587450964 HAUPHSKIENFYTN-GKVSMKOHSA-N 430.412 3.888 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584774 AXFCMVKISKKERI-MHECFPHRSA-N 439.464 3.502 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589860 AWWWHMFGYNNQAA-NVQXNPDNSA-N 446.455 3.998 0 1 IHAF CC(C)(C)OC(=O)N1CC(C)([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)C1 962656624 BLQDJEHFJXYUFD-UUOWRZLLSA-N 425.529 3.632 0 1 IHAF CCOC(=O)CCCC[C@@]1(c2ccc(OC)c(OC)c2OC)NCCc2ccc(O)cc21 963341643 OCUQOOUIDNRSKJ-VWLOTQADSA-N 443.540 3.931 0 1 IHAF CSc1ccc([C@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963467782 HLHKJKPPVNWGIU-MBSDFSHPSA-N 429.538 3.910 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C5CCCC5)cc4)C3)n2)c1 1772657187 GEIYDPWOSXBDPW-UHFFFAOYSA-N 444.539 3.900 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNC(=O)c4cnccn4)C=C3C)[nH]c2n1 2356292362 QAFQMIZJJVPSBQ-KSZLIROESA-N 434.544 3.584 0 1 IHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356721432 DXVVPAJFBNCBER-ONQSMVHSSA-N 440.628 3.796 0 1 IHAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@@H]3CC[C@@H]2C3)cc1)[C@H]1CCNC1 101092985 QSLYLGFILBHTHP-SDUSCBPUSA-N 433.596 3.726 0 1 IHAF Cc1nn(Cc2ccccc2)c(=O)c2nc(C)n3nc(-c4ccc5c(c4)OCO5)cc3c12 28522818 XZIUXFVCNKLXLD-UHFFFAOYSA-N 425.448 3.500 0 1 IHAF FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)c1ccccn1 28528949 QLPNTZLPNDVFJT-UHFFFAOYSA-N 433.422 3.993 0 1 IHAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NC6CC6)nc5)n4)CCC3)cn2)cn1 114767925 UYHHTUFGCNMJGL-UHFFFAOYSA-N 426.484 3.610 0 1 IHAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O 117691713 UJPVUJGUWHZDAJ-UHFFFAOYSA-N 435.434 3.517 0 1 IHAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(F)cc4)cn23)c1 61903330 BHSDSCZAQGHJLV-UHFFFAOYSA-N 445.498 3.667 0 3 IHAF COc1ccc([S@@](=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1 20514950 IDLBPUIMGTXYME-SSEXGKCCSA-N 430.570 3.687 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3C[C@@H](C)N[C@H](C)C3)cn2)n1 64503933 RRMMUFLOCMXAIP-ZIAGYGMSSA-N 426.956 3.969 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1 45375244 ADLUNWXXEBRVEK-MAUKXSAKSA-N 435.311 3.643 0 1 IHAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3ccc(Cl)s3)cs2)CC1 82195838 BDQRBQHWVUQTKC-UHFFFAOYSA-N 428.967 3.674 0 1 IHAF CC[C@@H]1Cn2c(c(NCc3cc4ccccc4o3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82207639 JMZMRAFYBTZJKK-GOSISDBHSA-N 434.471 3.760 0 1 IHAF CC(=O)O[C@@H]1/C(C)=C\C[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CC/C(C)=C2/OC(=O)C[C@@]21O 238756352 JRKKTRKUMGTMCG-VUVWSQFISA-N 432.513 3.514 0 1 IHAF COc1cccc(-c2ccc(C(=O)N(C)c3ccc(CN4CCN[C@@H](C)C4)cc3)nc2)c1 95598483 OYTPGCLNCDKBGA-IBGZPJMESA-N 430.552 3.828 0 1 IHAF OC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 261165800 RWMPWDQZGMCTCW-QAQDUYKDSA-N 431.968 3.994 0 1 IHAF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(F)cc1)C2 261091673 DPMXOIFDTSTMKM-XIDCYZATSA-N 429.273 3.884 0 1 IHAF CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@@]12C 587562814 LNCHTUKKVXYNLG-VSVFNBKESA-N 447.535 3.955 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C(=O)c1ccc3c(c1)OCO3)(c1ccc3c(c1)OCO3)O2 587410524 XCQHTCSAJHXBHB-VWLOTQADSA-N 445.427 3.778 0 1 IHAF CCOC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(C(F)(F)F)cc1 587648925 CSQYRPZIKBTGOB-UHFFFAOYSA-N 439.411 3.998 0 1 IHAF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587761773 VUTIZXFXRCDVNP-YUNKPMOVSA-N 431.309 3.860 0 1 IHAF O=[S@@](CCCc1nc2nc(Br)c[nH]c-2n1)c1ccc(Br)cc1 586959775 MCVPPQLDKHSXBE-QFIPXVFZSA-N 444.152 3.570 0 1 IHAF Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369528 KDZJIRPMMNKIAF-GMAHTHKFSA-N 441.480 3.761 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@H]1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2 1772647330 ZPTWYAMVKNUYLG-XLIONFOSSA-N 432.520 3.772 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354636 CHUKXJUVKMGSDF-DHWLSRIRSA-N 443.385 3.994 0 1 IHAF O=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 4238772 PPXDDUGYQNQBHS-HXUWFJFHSA-N 427.508 3.894 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)C12CCCC2 208005483 IKZCFKURZZCJHU-RBUKOAKNSA-N 434.945 3.909 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)[C@H]1CCCCO1 43067018 AGDFYYUNWFVFFS-OAQYLSRUSA-N 427.932 3.810 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccc(Cl)c(Cl)c1)CCN2 82204548 AOZDAZNDRBFPRZ-UHFFFAOYSA-N 435.286 3.542 0 1 IHAF CCCN(C[C@H]1CCOC1)c1c(OC)nn2c(-c3cnc(N(C)C)cc3OC)csc12 96172536 XFPNPAVYRCCWOP-OAHLLOKOSA-N 445.589 3.794 0 1 IHAF COc1cc([C@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(N)oc12 96934812 JNAKHNJVOVQNJY-MRXNPFEDSA-N 429.274 3.879 0 1 IHAF CCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc(N)cc2)n1 107345944 FZYFEIPFXZHOMU-LJQANCHMSA-N 425.510 3.519 0 1 IHAF CC(=O)N1CCN(CCOc2ccc3c(c2)C(C)(C)c2oc4ccccc4c2C3=O)CC1 114803076 VLZNECVCQIIHOW-UHFFFAOYSA-N 432.520 3.846 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)cc1 140501885 VXBZBEVCCZSBPL-BJKOFHAPSA-N 430.589 3.688 0 1 IHAF NC1=N[C@]2(CO1)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1(CCC1)C21COC1 149318164 DNXRXHBBOSWKEH-OAQYLSRUSA-N 431.414 3.639 0 1 IHAF CNC(=O)c1cc(C(C)C)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701829 RTTKSLLEWNFVRQ-UHFFFAOYSA-N 431.500 3.623 0 1 IHAF O=C(O)CCCNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2CC2CCCC2)c1O 169711101 WBLVCGRXALKVFJ-UHFFFAOYSA-N 449.507 3.554 0 1 IHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1[C@@H](O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321 238745301 KXIBKDPQXSWDJM-NJESWHRXSA-N 440.536 3.785 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253639053 VIHWKPLDJKOFHT-YALUIJQGSA-N 447.506 3.659 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 299880032 LQKCWXJWQOQEPD-FUHWJXTLSA-N 447.988 3.953 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@H](O)COc2cccc(C(F)(F)F)c2)CC1 473156216 TTWDLOQNOSMNMX-IBGZPJMESA-N 434.458 3.566 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1 587117663 HUAVXVZOOLYGTI-UHFFFAOYSA-N 441.479 3.782 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2ccc(Br)nc2[nH]1 587180466 PDCQQNQWLDVHBC-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587181497 SKFDFUUDBOTWDF-VIFPVBQESA-N 435.269 3.887 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OCCO4)[C@H]1c1ccc(F)cc1 587352852 YMAIQTGRYPTOFJ-XUZZJYLKSA-N 433.391 3.509 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358291 BUUDXDSBCLCGOL-JTHBVZDNSA-N 426.465 3.830 0 1 IHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515214 RETMFESLLPNUGA-MHECFPHRSA-N 429.513 3.699 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCN1CCOCC1)c1ccccc1 587593071 IZZLSEYJENZESB-JYFHCDHNSA-N 431.488 3.972 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610817 QRKSMILXEABLAA-URXFXBBRSA-N 434.400 3.541 0 1 IHAF COc1ccccc1[C@]1(C[C@@H]2CCCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2cccc(F)c21 962898996 NQJRKMUEGLGJEA-LCUZSREJSA-N 441.499 3.958 0 1 IHAF CC1=C2C(=NC3=C([C@@H]2c2ccoc2)[C@]2(CC(C)(C)C3)NCCc3nc4ccccn4c32)NN1 962989292 ZLJGHPZSMUDOIT-RLWLMLJZSA-N 440.551 3.920 0 1 IHAF COc1ccc([C@]2(c3c[nH]c(C(=O)O)c3)NCCc3cnc4c(OC)cccc4c32)cc1 963047415 PUAPRGFMWNJTJR-RUZDIDTESA-N 429.476 3.716 0 1 IHAF N[C@@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772575623 JPQZGNZVHOQQGI-MRXNPFEDSA-N 443.429 3.832 0 1 IHAF C[C@H](NC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C(=O)N(C)C 1772606089 PEXMJGLLWGKBDH-LBPRGKRZSA-N 432.402 3.647 0 1 IHAF CCOC(=O)c1c[nH]c2ccc(-c3ccc(O)nc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911570370 AJPSUUQLCPYVOL-SAABIXHNSA-N 449.555 3.528 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@@H](C=Cc1csc(-c2csc([C@H](C)CO)n2)n1)OC 2356498952 NNHQJGYIKGOYDM-XJKCOSOUSA-N 438.571 3.730 0 1 IHAF CC(=O)C[C@@H]1OCc2cc(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 2356872247 YQQLFNGTZOJDPF-CRIDKILNSA-N 444.568 3.820 0 1 IHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N(C)C)cc1OC 767765 UWYUTIDWRQAFBU-MJGOQNOKSA-N 433.302 3.646 0 1 IHAF Cn1ccnc1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1 3815601 ANYDGTKZBSTRJJ-UHFFFAOYSA-N 445.435 3.755 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4054532 WZTUDQFTFWDBST-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF CN(C)[C@@H]1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1 28362594 SFAKEEPHCBECHV-GOSISDBHSA-N 431.471 3.649 0 1 IHAF CC(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1 45334321 KAYBYHOOMQFOKH-FQEVSTJZSA-N 434.475 3.962 0 1 IHAF COc1ccc(Oc2c(Cl)cnn(CC(=O)N3c4ccccc4C[C@@H]3C)c2=O)cc1 73294861 AMWDDIDHDMAFOT-AWEZNQCLSA-N 425.872 3.675 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OC[C@H]2CCCN2C)C(C)C)cs1 82070414 CGPAIDPJEMJJTP-OXQOHEQNSA-N 445.585 3.601 0 1 IHAF CCN(C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82154265 KAXQVNVMJSPIOI-OAQYLSRUSA-N 443.551 3.604 0 1 IHAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)no1)C(=O)O 84704240 UVWJAGUNUQSFRO-IBGZPJMESA-N 425.416 3.572 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894486 AAJIKCSTSBPVLC-WRALFONMSA-N 446.478 3.544 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)C[C@@H]2N3)cc1 100101567 ARSSPCXXYYQJDC-BSRHZMJTSA-N 434.561 3.799 0 1 IHAF N[C@@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303377 BIGCWGPLTSPPFJ-INIZCTEOSA-N 433.365 3.750 0 1 IHAF COc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c(OC)c1 108417101 MSXFHQCGSVCQFL-GOTSBHOMSA-N 444.487 3.559 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 118937047 ILVZNZHXRYGRGV-PFFRXFHOSA-N 448.644 3.880 0 1 IHAF endogenous,in-man C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119248222 MHNJMWLWHYJLNF-XCIAHGOLSA-N 446.628 3.656 0 1 IHAF in-man CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4cc[nH]c4c3)c2)c2cncnc21 221758798 AKEIOELULDQKFZ-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253820031 ZTBMQQJACTZZDN-ZOVSVZBKSA-N 429.516 3.520 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 255287672 ZRIGWQMDPBPSHA-IGERMMFISA-N 448.644 3.880 0 1 IHAF C[C@@H](CN(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]12)[C@H](O)c1ccccc1 299848622 UIRJEEIPORNOGR-SBJXACPVSA-N 427.585 3.815 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587174279 FWOAJNCXAJRRMT-CQSZACIVSA-N 431.265 3.975 0 1 IHAF C[C@@H]1N(C)N(c2ccccc2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342144 ZHFZXCITZOVQFI-YBJNYKISSA-N 432.451 3.911 0 1 IHAF CCOC(=O)C[C@@]1(c2cc(C)nn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344122 VXNYXGUHPVLSBS-UPVQGACJSA-N 438.455 3.781 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1c(O)cccc1C(=O)c1cc(CO)cc(O)c12 587529896 RRYBGHJJBNWBQZ-MHZLTWQESA-N 442.467 3.922 0 1 IHAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 587560272 DRABQZPCTWWBAJ-ORZDQIOPSA-N 449.551 3.794 0 1 IHAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1)c1ccccn1 653914434 WRYDGQPSHODEEV-JOCHJYFZSA-N 428.471 3.840 0 1 IHAF CCCc1n[nH]cc1[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962617962 DKDLRVRMYNLGIR-VQTJNVASSA-N 427.501 3.901 0 1 IHAF COc1cc(OC)c(OC)cc1/C=C/CNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857619560 AALFDJLUTRTPKW-XBLVEGMJSA-N 443.496 3.581 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H]2[C@H]3C(=O)C[C@H](C)[C@H]2[C@@]3(C)[C@H]1O 2356706478 GWIHCVOQQVSWBT-IEONJLPJSA-N 432.557 3.621 0 1 IHAF CC[C@@H](C)C=C(C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@](O)(CC(C)=O)C(OC)=C3 2356812114 BSAREYHEZFOODA-YYUOZPCZSA-N 426.465 3.842 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCCC1)[C@@H](c1ccccc1F)N(C)C2=O 4035251 MVMFYRVWXKOLJG-FGZHOGPDSA-N 426.488 3.766 0 3 IHAF C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5c(-c6ccc7c(c6)OCO7)cccc5c4CCN3C(=O)[C@@H]12 199738027 LROSNISBCASOOP-KCLZUUBMSA-N 431.492 3.643 0 3 IHAF CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21 13671798 YSFAVCPHKVFXBC-UHFFFAOYSA-N 446.507 3.782 0 1 IHAF NS(=O)(=O)c1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1 28472350 GCNXTWSMEIQHBC-UHFFFAOYSA-N 435.465 3.847 0 1 IHAF O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1 29130140 CDYLCTGLLNQEQF-UHFFFAOYSA-N 441.383 3.676 0 1 IHAF O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1 40424908 LZJGVMWZHJLDFT-UHFFFAOYSA-N 436.900 3.942 0 1 IHAF O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1cccnc1 43072351 PYJDJIBVZMGRGU-UHFFFAOYSA-N 445.498 3.879 0 1 IHAF COc1ccc(Nc2nccc(N3CC[C@H](NC(=O)Nc4cccc(C(C)=O)c4)C3)n2)cc1 45188077 OTWOJCBDPHRNTE-FQEVSTJZSA-N 446.511 3.832 0 1 IHAF CCn1nccc1NC(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1 58591255 RREWXFWIJFLGBI-UHFFFAOYSA-N 444.326 3.939 0 1 IHAF in-vivo COC(=O)c1ccc(-c2cnc3sc(-c4cnc(N)c(C(F)(F)F)c4)nn23)cc1OC 68247390 WJBBQRAWMLWHGB-UHFFFAOYSA-N 449.414 3.916 0 1 IHAF Cc1ccc(NC(=O)[C@H](CC2CCCCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1 71280925 CMVJPDGJFABMKS-FQEVSTJZSA-N 445.585 3.884 0 1 IHAF CCOc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3C)C1 82196308 CWGZOFFAIJVZFG-UHFFFAOYSA-N 428.492 3.526 0 1 IHAF CCN(CC)CCNc1ncc(C)c(-c2c[nH]c(C(=O)NCc3ccc(F)c(F)c3)c2)n1 87612967 VNOCFZQPUOYDLZ-UHFFFAOYSA-N 442.514 3.742 0 1 IHAF CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(-n3ccnc3C)cc1)CNC2=O 96928706 WZSOTKLNDCZYAU-UHFFFAOYSA-N 434.544 3.527 0 1 IHAF CC(=O)N[C@@H](CCN1[C@H]2CC[C@@H]1C[C@H](n1c(C)nc3c1CN(C)CC3)C2)c1ccccc1 101391273 IYANRHRETCUXAL-KEZOAJOQSA-N 435.616 3.615 0 1 IHAF CCc1nc([C@@H]2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)c(Cl)[nH]1 103218830 HMAIQFCCJLHSFP-LJQANCHMSA-N 443.931 3.819 0 1 IHAF CCc1nc([C@H]2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCCc2ccccc2)c(Cl)[nH]1 103218832 HMAIQFCCJLHSFP-IBGZPJMESA-N 443.931 3.819 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1Cl 143509349 DRDNFDHFSSEUBO-UHFFFAOYSA-N 438.912 3.646 0 1 IHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@H]1O 168398843 LRQKBAQIKBSJAJ-OEDDDKJZSA-N 438.478 3.876 0 1 IHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4nccc(O)n4)ccn23)c1 169704655 OXJXYCIWSNSOMJ-UHFFFAOYSA-N 428.374 3.848 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(N)c(N)cc3[nH]2)ccc1Cl 586964218 ZAOZAWMETLDTKO-UHFFFAOYSA-N 427.921 3.512 0 1 IHAF CC[C@H](c1nc2cc(Br)cnc2[nH]1)n1cc(I)c(C)n1 587184582 CXRMFJFAMUUVFF-LLVKDONJSA-N 446.090 3.829 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341359 WJBOGFRTHKRRDM-CYFREDJKSA-N 441.455 3.649 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCCC1OCCO1)(CNC(=O)OC(C)(C)C)O2 587387351 PHPZLUBWTQJBOW-QHCPKHFHSA-N 434.533 3.739 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589858 AWWWHMFGYNNQAA-BKMJKUGQSA-N 446.455 3.998 0 1 IHAF CCOc1ccc(-c2nn(C(=O)NCC(F)(F)F)c(=O)c3ccccc23)cc1OCC 587669977 XERRGUJYAGQVNV-UHFFFAOYSA-N 435.402 3.981 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)N[C@@H](C)Cc4cc(Br)c(F)cc43)cccc2c1 587804834 CBQRMXOCYVVWFS-AMXDTQDGSA-N 446.316 3.839 0 1 IHAF COCCCN1C(=O)[C@]2(NCCc3cc(C)c(F)cc32)c2cc(Br)ccc21 962304015 YVHKBSSMBUCFBK-OAQYLSRUSA-N 433.321 3.669 0 1 IHAF CCC[C@@]1(CNC(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707134 OLMKZVCOVUAUBM-BEFAXECRSA-N 434.430 3.964 0 1 IHAF O=C(Nc1ccccc1)c1c(NCc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772584784 OOBLYNQSDKARPH-UHFFFAOYSA-N 428.448 3.718 0 1 IHAF CCS(=O)(=O)Nc1cc(-c2cc3c(c(OC)c2)OCCN(C(=O)C2CC2)C3)ccc1C 1772605079 DVCSZWBYBNFFDB-UHFFFAOYSA-N 444.553 3.563 0 1 IHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCC1CCN(C)CC1 1772645942 ABGPMQHJKMJRJI-UHFFFAOYSA-N 445.633 3.688 0 1 IHAF O=C1CCN(S(=O)(=O)c2ccc3c(c2)c(Nc2ccc(F)cc2)nn3C2CC2)CC1 1911585207 RMKZAGHAOAPDBE-UHFFFAOYSA-N 428.489 3.608 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccco1 2356821270 FYUBIOBKORDXAK-SSGKUCQKSA-N 436.464 3.945 0 1 IHAF Cc1cc(NC(=O)CCC(=O)N(C2CC2)C2(C(=O)NC3CCCC3)CCC(C)CC2)no1 800179 JANKENLLVHOJMW-UHFFFAOYSA-N 444.576 3.700 0 3 IHAF CCSc1nnc(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2CC)s1 103867803 BVAUFGFKSCKTCL-QINSGFPZSA-N 445.599 3.603 0 3 IHAF C[C@@H](C(=O)NCc1ccccc1Cl)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 9276582 LPZUYXNACNCWFW-INIZCTEOSA-N 445.972 3.957 0 1 IHAF CC(=O)O[C@@H](CC(=O)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 15273934 GIBDVLIOZDTRGQ-DTORHVGOSA-N 436.930 3.940 0 1 IHAF biogenic C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N1Cc1ccccc1 28530281 SXCHLPYUCIEXAY-NQLWQBABSA-N 428.532 3.730 0 1 IHAF C=CC(=O)Nc1cc2c(Cc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1 45495812 SJLWTBDKYQGYLP-UHFFFAOYSA-N 446.551 3.755 0 1 IHAF CCCn1c(=O)nc(O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)cc21 53293887 IALOEOOQKZGYFE-UHFFFAOYSA-N 436.443 3.664 0 1 IHAF O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@H]1CCOC1)Nc1cc(F)cc(F)c1 72124665 DAFMVEZUPOFELN-NRFANRHFSA-N 437.446 3.897 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3ccccc3C)ncnc21 82180186 MORYYRLYPSLSOZ-UHFFFAOYSA-N 431.496 3.847 0 1 IHAF Fc1ccccc1Cn1cc(CSC(=S)N2CCN(c3ccccc3)CC2)nn1 96285683 WBSCXZGXVFRZTM-UHFFFAOYSA-N 427.574 3.806 0 1 IHAF CCCCN[C@@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909678 POAZCQCPMNOYDI-SFTDATJTSA-N 433.560 3.761 0 1 IHAF CSc1nc(Nc2cccc(C(=N)N)c2)nc(Nc2ccc3nc(C)cc(N)c3c2)n1 98085651 NCELFAGCLPWPDC-UHFFFAOYSA-N 431.529 3.804 0 1 IHAF COc1cccc(-n2c(SCC(=O)N3CCCC3)nc3c4ccccc4nc-3c2O)c1 100705414 QFHHNHUAIQZQMB-UHFFFAOYSA-N 434.521 3.954 0 1 IHAF c1cc2c3cnc(Nc4ccc(CN5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1 117683922 QDOVUCKBHKKVRH-UHFFFAOYSA-N 428.544 3.638 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 135650639 JYLQYOXTEAKERB-BLXNOBIPSA-N 448.644 3.880 0 1 IHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(C2CC2)CC1 144215305 UKGOYHBXFYXBSO-UHFFFAOYSA-N 439.523 3.684 0 1 IHAF O=C(Nc1ccc2c(c1)NC(=O)N(CCO)C2)N[C@@H]1CC2(CCCC2)Oc2ccccc21 144325964 NGHDBGDPQWESTF-HXUWFJFHSA-N 436.512 3.985 0 1 IHAF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H](C)CNCc1cncnc1 148960273 DYRUUBRPDAQIIA-QGZVFWFLSA-N 446.979 3.702 0 1 IHAF CONC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)CCCCN3S(C)(=O)=O 149548284 YKALMWGCCMHDQF-UHFFFAOYSA-N 432.473 3.632 0 1 IHAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCOC1 166348808 XEGPHYHQGBJCTD-IRLDBZIGSA-N 432.524 3.718 0 1 IHAF Cc1nc2ccccc2nc1-c1cn2c(NC3CCOCC3)cc(N3CCCC3)nc2n1 206029651 KCOAEDGZEBKXJI-UHFFFAOYSA-N 429.528 3.839 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 253639052 VIHWKPLDJKOFHT-QEPISPEBSA-N 447.506 3.659 0 1 IHAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)NC5CCCC5)cc4)c(=O)c23)cc1 299867158 XMWGOGPQSWOMBC-UHFFFAOYSA-N 430.464 3.722 0 1 IHAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586943641 BWEVFPMRFJYEII-UHFFFAOYSA-N 441.534 3.599 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)c(F)cc2[nH]1 587203106 NRGOPVWMMAZSCW-HNNXBMFYSA-N 436.237 3.907 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccn1)[C@H](O)c1ccccn1 587585838 GTAWABJTAVVAFU-GPUOULLFSA-N 426.428 3.773 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587723569 BISNRLMGLKQZRF-YPMLDQLKSA-N 430.314 3.929 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2cncn2)(c2ccc(F)cc2F)N1 587724369 HKIXBOQRHFWBCV-NSPYISDASA-N 437.263 3.936 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745439 WEOYGHYFBMJWKR-PRWKNARSSA-N 435.293 3.799 0 1 IHAF Cc1cc2c(cc1O)[C@](C)(c1cccc(NC(=O)OCC(F)(F)F)c1)N[C@H](C(=O)O)C2 963493116 VSFIBZYHWSMQQF-JXFKEZNVSA-N 438.402 3.674 0 1 IHAF COC(=O)c1cccc(CN2CCC(C[C@@H]3Cc4cc(OC)c(OC)cc4C3=O)CC2)n1 1231426850 JVZHCFKOAOKJII-GOSISDBHSA-N 438.524 3.543 0 1 IHAF O=C(NCC(=O)N1CCCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1 1772637711 ZOFAEQXBZYZOPX-UHFFFAOYSA-N 444.413 3.793 0 1 IHAF COC(=O)CCc1cn2c(c3nc4ccccc4c1-3)C[C@@H]1C(C(=O)OC)=CO[C@@H](C)[C@@H]1C2 1911571870 CHERDKOWGPDVSA-WBAXXEDZSA-N 434.492 3.511 0 1 IHAF C[C@@H]1CN2C[C@H]3[C@H]4C[C@@H]5[C@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]4CC[C@@H]3C[C@@H]2[C@@](C)(O)C1 2356516909 OVHUAFPHYGFWPY-XFXJMVATSA-N 429.645 3.886 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](O)(CO)CO2 2356727547 LAJZFNUUUUJYJR-QNDDNWIYSA-N 446.628 3.801 0 1 IHAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)cc3)c21 2459310 LSJWSIJWZJILSP-UHFFFAOYSA-N 439.306 3.688 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296114 PMPNCWRTFYNFRG-ZCYQVOJMSA-N 446.503 3.991 0 1 IHAF O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(N2C(=O)CNc3ccccc32)CC1 53164722 XQXOVBCTCSGNPM-UHFFFAOYSA-N 443.887 3.628 0 1 IHAF COc1cc2nc(N3CCCN(C)CC3)nc(NCCCc3ccccc3)c2cc1OC 82132064 QWXIABHEJVCWTI-UHFFFAOYSA-N 435.572 3.834 0 1 IHAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 82145659 ONHNLKOPMHOOES-ZJOUEHCJSA-N 449.599 3.804 0 1 IHAF CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@H]2[C@H](C)C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 95785189 XSIZUTIZDQZYMA-ZFZKYNBRSA-N 442.552 3.656 0 1 IHAF O=C(c1ccncc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893616 ZTIZEUGOGKBJFR-FDFHNCONSA-N 448.910 3.756 0 1 IHAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(F)cc2)cc1 100093205 JCPFXHFCQOFOGL-NUNAXRQHSA-N 426.488 3.760 0 1 IHAF O=C(OCC[18F])[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 101164162 RXBAZUHMGOEBGO-PDDNSVHPSA-N 428.276 3.829 0 1 IHAF CCC(CC)C(=O)Nc1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)O 103253705 DWSVKSBPRBBZDC-UHFFFAOYSA-N 434.514 3.634 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)cc1 140502243 VXBZBEVCCZSBPL-DNQXCXABSA-N 430.589 3.688 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 169293077 LGBFZKYXRAGZNO-YGBDOONVSA-N 447.922 3.650 0 1 IHAF CNC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709691 BZKSKMLVLBFGTP-RIFZZMRRSA-N 446.498 3.763 0 1 IHAF Fc1cc(-c2cn[nH]c2)cn2c(Sc3ccc4ncc(N5CCOCC5)cc4c3)nnc12 204990849 XVVKQPOCKFTKCR-UHFFFAOYSA-N 447.499 3.795 0 1 IHAF COCCN1CCC(CNC(=O)c2n[nH]c3ccc(-c4cccc(F)c4F)cc23)CC1 205464968 QCLXNOBXQUWUEW-UHFFFAOYSA-N 428.483 3.596 0 1 IHAF C[C@H]1CN[C@H](C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 221603724 WEPMFGFQUDQCQI-ZSEKCTLFSA-N 446.448 3.864 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccccc3S(=O)(=O)CC)nc2c1 586922407 MHMHABGHSWDISW-UHFFFAOYSA-N 437.315 3.963 0 1 IHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 586940763 FOCYMSWXHBAWPW-ZHACJKMWSA-N 433.537 3.793 0 1 IHAF O=S(=O)(NCc1nc2cc(Cl)nc(Cl)c2[nH]1)c1ccc(Br)s1 586942038 HCRIVGSKTRQMPJ-UHFFFAOYSA-N 442.147 3.567 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc(C(=O)O)c2[nH]1 586956567 OEZVYCXPSHGIJV-UHFFFAOYSA-N 449.488 3.688 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)cc12 587037237 GNQQKODRFORGOO-LURJTMIESA-N 443.842 3.724 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587768279 UDHNZWIEUYXBRD-LHSJRXKWSA-N 437.353 3.677 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778254 LWTLOYQROFEKNV-LADRHHBVSA-N 445.288 3.926 0 1 IHAF CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)[C@@H](c4ccc(F)cc4)C3)cc2)ccn1 1857639538 UZMLCRHWTXNFDA-OAQYLSRUSA-N 449.511 3.767 0 1 IHAF O=C(O)c1cc(Cc2cc(Br)c(O)c(C(=O)O)c2)cc(Br)c1O 27082264 RWTKKSFJJZHCIL-UHFFFAOYSA-N 446.047 3.610 0 1 IHAF C[C@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126512 YJYUIXQWAGWQFA-FPDDQMOCSA-N 438.568 3.584 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1 40892226 INSXYAKGDZOZMK-GOSISDBHSA-N 448.542 3.791 0 1 IHAF C[C@@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1 40955091 WSSGFZYQWZJJNG-LJQANCHMSA-N 443.547 3.806 0 1 IHAF CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)cc(F)c1OC[C@H]2CCN 43204887 CSXQIXRJLZNLBY-GIPWTMENSA-N 439.434 3.710 0 1 IHAF COc1cc2c(cc1OC)C(C)(C)CN1Cc3c(c(CO)c(OC)c(OC)c3OC)C[C@H]21 45193251 XNNXYEYLLAWAHX-LJQANCHMSA-N 443.540 3.613 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cccnc3)c(C)c12 72178244 MNOFCPKFZHICIX-UHFFFAOYSA-N 426.480 3.608 0 1 IHAF COCc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 72283970 UOTDOGFSWZNIDO-NRFANRHFSA-N 441.505 3.600 0 1 IHAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccccc3C)n2)c1OC 82072787 DMQSEXYNOFPWTL-FQEVSTJZSA-N 449.507 3.588 0 1 IHAF O=C(Nc1ccc(-c2ccc(Cl)nc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1 100100876 IYMUMLJNJKSSDP-UHFFFAOYSA-N 427.869 3.559 0 1 IHAF Cc1ccsc1-c1c2c(nn1C)CCc1cnc(Nc3ccn(CCN(C)C)n3)nc1-2 141175349 NBFAIVQSUUURKB-UHFFFAOYSA-N 434.573 3.514 0 1 IHAF N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1 145455549 YQUQOLJFVODMTO-MRXNPFEDSA-N 436.903 3.795 0 1 IHAF N[C@H](COc1cncc(-c2ccc3c(c2)[C@@H](N=O)C(=O)N3)c1)Cc1c[nH]c2ccccc12 169685633 YUFYPCRVXXPXBP-GAJHUEQPSA-N 427.464 3.938 0 1 IHAF CCOc1cc([C@H]2NC(=O)N=C(c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169702731 LBQQJPUROPEYKE-IEBWSBKVSA-N 437.477 3.983 0 1 IHAF NC[C@@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706676 XWPUUCLJBHRDMQ-INIZCTEOSA-N 443.559 3.803 0 1 IHAF O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(F)c2)[C@H]2CC[C@H]21 208787642 VELZONCZRYAUCY-CBQOVEMMSA-N 438.455 3.991 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21 254156516 QLVPIBHXPCSQDU-GVVDHYSOSA-N 447.597 3.917 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 586946289 JATMFOHPRDYUPJ-CQSZACIVSA-N 425.432 3.706 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(CCC(=O)c3cc(C)ccc3OC)[nH]c2c1 587788166 YIKRCZOFJBHLRI-UHFFFAOYSA-N 429.542 3.774 0 1 IHAF C=CS(=O)(=O)N1C[C@H](c2ccccc2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C1 621478330 OQJDUJXLOTVREY-MSOLQXFVSA-N 440.443 3.713 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@@]12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962643216 POVBWMXDYZYNJY-WFIHMLKPSA-N 432.564 3.951 0 1 IHAF CCCCC[C@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2CCC(=O)O)NCCc2c(C(=O)O)cccc21 963132669 RRWXJDMYSRKYPY-BZZVSFBMSA-N 445.556 3.517 0 1 IHAF C[C@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ccccc1-n1nccn1 1772653092 BBHURGNHPCELRC-XLIONFOSSA-N 430.434 3.834 0 1 IHAF O=C(Nc1ncccc1F)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857638112 OMFFXCWBRGWFBW-QFIPXVFZSA-N 429.455 3.813 0 1 IHAF C[C@H]1[C@]2(CC[C@H](CO)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O 2356503355 FIMRNQIXFDPESW-OQFNDJACSA-N 446.628 3.801 0 1 IHAF COc1cccc2c1C[C@@]1(CCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 1537714 XVCOCVUIJOUBOY-SANMLTNESA-N 440.584 3.954 0 1 IHAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 4053661 CUZFFJJUVSFTGN-CQOQZXRMSA-N 427.504 3.717 0 1 IHAF Cc1cn(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)cn1 13474069 LMYRFALJJDTPPD-UHFFFAOYSA-N 445.435 3.848 0 1 IHAF Cn1c(C(=O)N2CCC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc2sccc21 20382810 XDOAZGULYBUNAG-KRWDZBQOSA-N 434.565 3.932 0 1 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@@H]2C1 25199713 LRDPQHXVOTYUAX-XXBNENTESA-N 449.551 3.840 0 1 IHAF biogenic CCCC1=C(C(=O)OCc2ccc(C(=O)N(C)C)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 40466864 XNXJFHYOLZWECI-QFIPXVFZSA-N 435.524 3.848 0 1 IHAF Cn1c2c(c3ccc(N4CCN(CCc5ccc(Cl)cc5)CC4=O)cc31)CNCCC2 68248168 KXNLBOTTZIHVRE-UHFFFAOYSA-N 436.987 3.759 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H](c1ccccc1)CN2 82209150 HJLOILYNGFKHNY-HXUWFJFHSA-N 448.523 3.886 0 1 IHAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cccc(F)c1 95793959 IGPLIOFEPRPXRY-AZGAKELHSA-N 430.523 3.610 0 1 IHAF F[C@@H]1CNCC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 96175047 GFKGJYLACPSTJU-GDBMZVCRSA-N 442.292 3.786 0 1 IHAF C[C@H](N[P@](=O)(CCc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 100684166 PJJLAARCNXDCQT-FSKXATTISA-N 430.441 3.555 0 1 IHAF COCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@@H]3N4)ccc21 169694778 DTEYHUHYFFWHFM-UTKZUKDTSA-N 449.576 3.961 0 1 IHAF C[C@H](Nc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12)C1CC1 205041205 ZSWJGFKESRKFDS-FQKZPNAISA-N 437.891 3.517 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299879705 LCRANMBOMIXCGK-CDNPAEQRSA-N 430.589 3.631 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881533 ODTQUJWWEVJRQO-YMVVMYQSSA-N 444.531 3.897 0 1 IHAF Cc1nc2ccccn2c1/C=C/C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1 473107436 IVXFJQFKGNUDLI-BUHFOSPRSA-N 425.492 3.807 0 1 IHAF CCCOc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1Br 586930488 UVQDIWDEMKCIRM-UHFFFAOYSA-N 438.347 3.547 0 1 IHAF CCCn1cnc2cc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc(Br)c21 587004928 DWMZRRGHUFVQBO-UHFFFAOYSA-N 435.303 3.999 0 1 IHAF CCOC(=O)C[C@@]1(C2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)c2cc(C)cc(N)c2O1 587393388 HQHLWRRSDXIAIY-XMMPIXPASA-N 446.544 3.882 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589477 WYMPFPHAJLZXCM-SBJAYZTMSA-N 431.444 3.688 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cnn(C)c3C)c(=O)c3ccccc23)cc1OCC 587670976 XHMZDMKIDSVQRW-UHFFFAOYSA-N 432.480 3.591 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587741381 GZPLXHPVLCGZSW-GIPWTMENSA-N 435.293 3.799 0 1 IHAF COc1cc(OC)cc(-n2nc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c3ccccc3c2=O)c1 618007518 QQMCNMHLDDNXAR-PONJGIIJSA-N 435.524 3.957 0 1 IHAF CCOc1cc2c(cc1[C@@H]1N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc31)O[C@H](C)C2 962633025 LSZLGGYNYXEPSN-CZYCVGMRSA-N 437.414 3.996 0 1 IHAF Cc1sc2c(c1C)CCN[C@]2(Cn1nnc(N2CCCC2)n1)c1ccc(Cl)cc1 963019551 HQSAXCWCBJHGRI-OAQYLSRUSA-N 428.993 3.695 0 1 IHAF COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccn3)=NO2)cc1O 1772584430 MCQRRCBSEAVDAR-XMMPIXPASA-N 436.464 3.890 0 1 IHAF O=C1C[C@H](OCc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)[C@H]2CO[C@@H]1O2 1911572978 JQURLZGBPXGQPO-ARFHVFGLSA-N 437.292 3.979 0 1 IHAF COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc(CO)o2)[nH]1 1911584534 BMEYTXZHJHHKPN-SFHVURJKSA-N 449.511 3.947 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2 2356577569 HXJGKPQYSSUARF-YIVRPQLRSA-N 444.524 3.631 0 1 IHAF COc1ccc([C@H]2CC(c3ccccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958755 PAEXQXHDNDYFAQ-JOCHJYFZSA-N 425.485 3.837 0 3 IHAF COc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)C1 201473718 OLHJQDUOIFPCPG-FQEVSTJZSA-N 442.581 3.692 0 3 IHAF CC[C@@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2112249 FVCDBYPBZKFMLK-SGANQWHYSA-N 430.508 3.936 0 1 IHAF biogenic CONC(=O)c1cc(Nc2ncnn3cc(-c4noc(C)n4)c(C(C)C)c23)c(F)cc1F 3938419 QJEWQEBJOYXWAW-UHFFFAOYSA-N 443.414 3.524 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215405 UBWNEKHESAUIPO-OFAXGOBFSA-N 429.561 3.836 0 1 IHAF COc1ccc(-n2nnnc2-c2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 25976637 NMRIUXKIJDWEAY-ZCYQVOJMSA-N 440.551 3.921 0 1 IHAF CN1CCN(CCN2CCN([C@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26296475 OJVLTRBLPKFAOC-VWNXMTODSA-N 440.538 3.527 0 1 IHAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1ccccc1Cl 28702161 STLRGTPFKFDQNR-LJQANCHMSA-N 442.903 3.769 0 1 IHAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](O)c4ccccc4)cc[nH]c3=O)nc12 28703488 LQRBWXDBMNHGCK-HXUWFJFHSA-N 426.480 3.558 0 1 IHAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@]2(C)CCCN2)nn1 70463255 KJBYGJILTSKLAQ-VBKZILBWSA-N 428.430 3.813 0 1 IHAF CNC(=O)c1nc2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1 71329635 JAAIWMSKBMJAKB-UHFFFAOYSA-N 439.825 3.959 0 1 IHAF CCCCOC(=O)COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069565 KQHAEAHOHVMESF-KRWDZBQOSA-N 430.526 3.549 0 1 IHAF Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3ncccc3c2)c1 95596972 BYOUGSUMLPLBKJ-UHFFFAOYSA-N 425.492 3.928 0 1 IHAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)OC(C)(C)C)[C@H](C)CN(C)C2=O 95660972 NXRZEVFXAUJKKZ-CRAIPNDOSA-N 448.564 3.553 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894485 AAJIKCSTSBPVLC-SGIRGMQISA-N 446.478 3.544 0 1 IHAF Cc1ccc(NCc2cn(-c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)nn2)cc1 98083592 PFFWEBUGQAEKQC-UHFFFAOYSA-N 433.443 3.675 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3cccc(F)c3)CCC1)NCC2 114978523 LEEGLBMDJSUWBA-QHCPKHFHSA-N 446.588 3.843 0 1 IHAF O=C(Nc1ccncc1)Nc1ccc(-c2cc(N3C[C@@H]4CC[C@H](C3)O4)c3nccn3n2)cc1 208248046 AMGONPXTTMZQRC-BGYRXZFFSA-N 441.495 3.803 0 1 IHAF CCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC(=O)[C@H](OC(C)=O)[C@@]21C 253761065 SOZYLLOAOCBQFQ-GJBCENQRSA-N 444.524 3.764 0 1 IHAF O=C(c1ccc(F)cc1-n1nccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261144451 NOXUACCAWHVGCM-PJSAGSTRSA-N 447.392 3.502 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351162 IEXBZLWWJXZHCV-ZJSXRUAMSA-N 438.407 3.901 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)c(O)nc1/C=C/N(C)C)[C@@H](C2)C3=O 587411501 CRDAEFQQRQFUAP-OKXPTYPRSA-N 445.313 3.753 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCOCC4)cc1Br)[C@@H](C2)C3=O 587412598 JCTJSXAQMBZMBI-HRAATJIYSA-N 430.298 3.783 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)OCC 587476642 WFHOUGGUUFIDMV-MZNJEOGPSA-N 447.528 3.869 0 1 IHAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)cc(Cl)c2[nH]1 587566618 WGCJAUVPLSQDAY-UHFFFAOYSA-N 433.730 3.898 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587757207 OAUYBIPEKCVUPC-YBTHPKLGSA-N 438.341 3.977 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587766306 MZXJEJLOLUUWEC-HXPMCKFVSA-N 429.330 3.585 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)OCO2 587836650 WYMIJDMPWYNVEH-YBTHPKLGSA-N 438.293 3.966 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587848378 IFNQMOLBQCETQM-BLVKFPJESA-N 426.351 3.931 0 1 IHAF C[C@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962701755 RRLBOSWXKLVRHE-PYFOHURJSA-N 432.414 3.668 0 1 IHAF Nc1nc(C[C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cs1 962964977 KIYBBHGBTNYHAZ-MGPUTAFESA-N 435.883 3.742 0 1 IHAF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1CN1CCCCCC1 963526222 NVLQAGPSYAVBTJ-HFZDXXHNSA-N 438.568 3.948 0 1 IHAF O=C(NCc1cccc(F)c1)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772618520 JQODQQSQBKYSQK-UHFFFAOYSA-N 446.438 3.666 0 1 IHAF N=C(N)c1ccc(-c2cc(CC(=O)N3CCCCC3)c(-c3ccc(C(=N)N)cc3)o2)cc1 1772628826 SVFNQHWVXBZQHI-UHFFFAOYSA-N 429.524 3.737 0 1 IHAF C[C@H](NC(=O)c1c(-c2ccccc2)nnn1CC1CCOCC1)c1ccc(C(=O)O)cc1 1857568159 KBHDOBQYIOHKEB-INIZCTEOSA-N 434.496 3.561 0 1 IHAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(SC)c2)o1 1857616113 ZSMCHLGQBIZRJD-QGZVFWFLSA-N 447.557 3.516 0 1 IHAF CNC(=O)c1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1 1857645476 BVFCWTDSAAWHCG-UHFFFAOYSA-N 437.371 3.729 0 1 IHAF CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCc2ccccc2C1 36075082 HPEPOTHFPMQGLO-UHFFFAOYSA-N 432.520 3.919 0 3 IHAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)O[C@H]3CCCC[C@H]32)cc1 169299639 NRZMIYPGIIJRHE-FSSWDIPSSA-N 429.538 3.787 0 3 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC/C=C/c1ccc(OC)c(OC)c1 26942125 GQFOBPJRPMZALU-QZEKMECESA-N 431.529 3.647 0 1 IHAF Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(OCCCN(C)C)cc3)C2)ccc1Cl 28474996 DNIACSKOVXUBCP-NRFANRHFSA-N 429.992 3.983 0 1 IHAF O=C1c2cc3c(cc2OCN1CCc1cccc(OC(F)(F)F)c1)C(=O)N1CCC[C@@H]1O3 72173375 GBNIJUWHTMQBOH-IBGZPJMESA-N 448.397 3.575 0 1 IHAF CSCC[C@H](Nc1nc(-c2ccc(NC(C)=O)cc2)cs1)C(=O)NC[C@H]1CCCO1 82194036 RHSLSEYDIKEDCS-MSOLQXFVSA-N 448.614 3.597 0 1 IHAF C[C@H]1CNc2c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212582 UCUCZYHWOVQSRS-LBPRGKRZSA-N 445.306 3.604 0 1 IHAF O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1C(=O)c1ccccc1 84596112 WVESNZMGCVHRGD-UHFFFAOYSA-N 427.416 3.674 0 1 IHAF O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1ccc(Cl)c(Cl)c1 103207058 MBDOJMWWYLODIB-UHFFFAOYSA-N 435.296 3.900 0 1 IHAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC2)CNC(=O)O3)nc1 116739920 BJYDJXHEOGYQLF-UHFFFAOYSA-N 443.507 3.662 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H]1C[C@H]1CCN3S(C)(=O)=O 149594230 HQHFICNBZSKHED-UKRRQHHQSA-N 428.485 3.872 0 1 IHAF O=C(C[C@H]1CCCO1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167075494 REOVUCMVHABOKV-HSZRJFAPSA-N 432.524 3.814 0 1 IHAF O=C(c1cc(-c2ccccc2)c2cc(I)ccc2n1)N1CCOCC1 169322697 KASPSIIVKPBENB-UHFFFAOYSA-N 444.272 3.979 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586952682 FRSQIBIOOABKHK-UHFFFAOYSA-N 436.421 3.809 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)[C@@H](C2)C3=O 587411500 CRDAEFQQRQFUAP-MVCBZOTISA-N 445.313 3.753 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ncc(C(=O)N2CCCC2)cn1 587866217 GQQRERKMBQVZJM-UHFFFAOYSA-N 431.418 3.983 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]([C@H]2CCCCC2=O)(C(F)(F)F)N1 962627128 FEUNACZNXWGRQP-MMPTUQATSA-N 425.325 3.701 0 1 IHAF CCOC(=O)[C@@H](CCOC)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957280 MPEBTFGLFIWBJH-YLJYHZDGSA-N 429.479 3.788 0 1 IHAF O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1cccc(Cl)c1 1772593964 WYTHOWYZBUCEGA-FQEVSTJZSA-N 436.961 3.595 0 1 IHAF Cc1cc(C)c2c(=O)n(CCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2n1 1772628269 VVFTWAJNRLUNEL-UHFFFAOYSA-N 444.988 3.857 0 1 IHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@@](=O)CC(=O)O)cc3)n(C)c2c1 1857577519 VBQXPKOVIPZVMB-MUWSIPGASA-N 432.929 3.823 0 1 IHAF COc1ccc(N2C(=O)CN(Cc3ccc(F)cc3C(F)(F)F)C2=S)cc1OC 1857645062 DAWXFPXKOJHANP-UHFFFAOYSA-N 428.407 3.995 0 1 IHAF CCCCCC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)[C@@H]2CCCC[C@@H]21 1857746551 RGGIGJAIAGZDRS-RBUKOAKNSA-N 441.576 3.600 0 1 IHAF COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2ccc(F)cc2)cc1 9462253 AQYDHFZPQWYXPU-UHFFFAOYSA-N 442.512 3.585 0 3 IHAF COc1ccc(NC(=O)[C@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1OC 61926581 BNTSKGSONHKLPV-DEOSSOPVSA-N 434.448 3.827 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274904 MGAVNHXPIKKIOW-FSSWDIPSSA-N 429.561 3.884 0 1 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@H]2C1 25199720 LRDPQHXVOTYUAX-AUSIDOKSSA-N 449.551 3.840 0 1 IHAF biogenic NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cc(F)ccc2CS3)cc1 26671910 WLFSEEOKFBUFLP-UHFFFAOYSA-N 429.420 3.950 0 1 IHAF O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27410846 GZUAAANARRVXPY-VWLOTQADSA-N 432.955 3.705 0 1 IHAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 27518884 ZMOPMAIWSBRIMS-DYQZOYDYSA-N 441.531 3.814 0 1 IHAF CCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1 40413860 HTAUJXQLLAAXGC-UHFFFAOYSA-N 437.519 3.675 0 1 IHAF O=C(NCc1cccc(-c2cccc(CN3C[C@@H]4C[C@H]3CN4)c2)c1)c1ccc2c(c1)OCO2 40954763 KENDXJSKWIECKF-ZEQRLZLVSA-N 441.531 3.558 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1 64527076 JEEUJOMJWBHMCS-UHFFFAOYSA-N 426.956 3.970 0 1 IHAF O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)C(=O)N(c1cccc3cccnc13)C2=O 73312387 BHQXWDVMKOKRPG-RWFYYTQISA-N 437.455 3.571 0 1 IHAF O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Br)cc2)cs1 82193056 CRUATYULICHPPP-RDJZCZTQSA-N 436.375 3.837 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3[C@@]1(C)CO 100267441 UDEJNZCSLUXJAS-KIYCRUMBSA-N 432.557 3.622 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936918 BTSHHJQHTVNSLW-DCRFPLBISA-N 446.628 3.944 0 1 IHAF endogenous,in-man C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 255247970 NQGYOUYEGZOZBN-QTLTVGPHSA-N 431.661 3.678 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cncnc2[nH]1 586995664 GGJAMACZKBMSGQ-CQSZACIVSA-N 432.322 3.794 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H]2CCCO[C@@H]2C1(C)C 587240516 VDOQQSGPQMSJAC-UTAGQHFDSA-N 429.517 3.889 0 1 IHAF NS(=O)(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 653864113 DPSXTIYXJVKNSJ-UHFFFAOYSA-N 433.898 3.961 0 1 IHAF CC(C)(C)OC(=O)N1CC2(CSC[C@@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962729870 KEOKFWVCTVDMHM-YWZLYKJASA-N 442.503 3.512 0 1 IHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CO)(c2ccccc2)N1C(=O)c1ccccc1 963444369 GGMSAKGYDBVYOL-BKMJKUGQSA-N 426.472 3.556 0 1 IHAF Cc1cccc([C@@]2(c3ccc(CN4CCN(C)CC4)cc3)c3nn(C)cc3CCN2C)c1C 963956370 XLIKHSSRNZRYOU-NDEPHWFRSA-N 443.639 3.564 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[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 2356454139 AGBXWSGAAUEMJF-OJBGUPIISA-N 432.601 3.910 0 1 IHAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@@H](O)C[C@H](O)C=CC=C1 2356718372 UGEFTPDLHPVPKD-QEGGNFSNSA-N 439.596 3.988 0 1 IHAF C[C@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61907230 RVZMISCIKHDRMN-JOCHJYFZSA-N 425.847 3.972 0 3 IHAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(-c3ccccc3)nc1[C@H]2CC(=O)NC1CC1 2356307596 GCVSVIUMLUDUKE-LUNOPBOFSA-N 440.609 3.894 0 1 IHAF COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4c(C)noc4C)CC3)C2)cc1 4238038 RVBDYWGNAZJVQI-UHFFFAOYSA-N 426.517 3.850 0 1 IHAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@H]3CCc4ccccc43)C(F)(F)F)cc12 28465264 WGSIGPYXHNEBKE-SPLOXXLWSA-N 432.398 3.848 0 1 IHAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(O)c2)c1 114342720 SICPNVSSMIOAEC-ZDUSSCGKSA-N 445.454 3.999 0 1 IHAF COC(CN[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC 28124986 FUXZKJRJNUZTKJ-SQJMNOBHSA-N 434.492 3.703 0 1 IHAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)[C@H]3C(=O)C[C@H](c4ccoc4)[C@@]3(C)CC[C@H]21 2356456888 UQCZNPMQMPHNTQ-VVYRAJTLSA-N 430.585 3.914 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)nc31)CNCCC2 115011204 NYIPOVXAOPMAIQ-UHFFFAOYSA-N 434.927 3.992 0 1 IHAF Cc1cc(OCCCN(C)C)nc2sc(C(=O)NCc3cc(F)ccc3F)c(N)c12 70454780 OXFILXLJYYJJEP-UHFFFAOYSA-N 434.512 3.726 0 1 IHAF O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1 71329758 ONWXXZNGMBXUOA-UHFFFAOYSA-N 448.354 3.606 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1cc2ccccc2o1)S(=O)(=O)c1ccc(Cl)cc1 71340277 HCZINRNKRXANEE-LJQANCHMSA-N 432.929 3.946 0 1 IHAF C[C@@H]1Cc2c(nc(N)nc2-c2ccn[nH]2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl 219510720 FMMOCQICRNBZOB-SECBINFHSA-N 436.825 3.708 0 1 IHAF C[C@](O)(CS(=O)(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1 73310788 DFRTYQBUYLLQGY-KRWDZBQOSA-N 431.272 3.864 0 1 IHAF O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccc(Cl)cn12 1911571979 HLDHQIOVGJCOFD-UHFFFAOYSA-N 441.988 3.967 0 1 IHAF Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C 40848500 YXXLSGQPJORXAM-UHFFFAOYSA-N 442.589 3.698 0 1 IHAF Cc1cc(=O)oc2c(CNC(=O)[C@@]34CC[C@@](C)(C(=O)O3)C4(C)C)c(OC(C)C)ccc12 49802807 YVAHUWWWJVILML-BJKOFHAPSA-N 427.497 3.627 0 1 IHAF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1 82134022 SLIAWEOMWKOPJW-HXUWFJFHSA-N 437.588 3.600 0 1 IHAF CC(=O)NCCCCCC(=O)NC[C@@]1(C)CC[C@@H](C)C[C@H](O)[C@H](O)[C@@H](c2ccccc2)C1 618018164 UMUJBRIIBIBVFQ-QXLPHMONSA-N 446.632 3.521 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@@H](O)COc2ccc(C(F)(F)F)cc2)CC1 473154493 IBIBCFGIOQIBHV-LJQANCHMSA-N 434.458 3.566 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cn2cccnc2=O)(c2ccccc2)N1 587776658 XSVOHSCAASALIM-QKKBWIMNSA-N 428.305 3.623 0 1 IHAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589882 YHWORXXAZWMJLU-REWPJTCUSA-N 439.427 3.893 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(CC[C@@H](c2ccc(F)cc2)c2ccco2)c1OC 587945948 PTPITHCVSMSZSB-WMZOPIPTSA-N 445.443 3.888 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(S)nc(S)nc3[nH]2)C[C@H]2CCCC[C@@H]21 586959430 KNXSZQUNQZYETR-XBFCOCLRSA-N 447.611 3.625 0 1 IHAF O=S(=O)(c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)C(F)(F)F 587041767 PGIBGSJZHNJGHY-JKSUJKDBSA-N 427.473 3.803 0 1 IHAF CN1CCC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587595664 PUDZVTASMMJEBD-HMHJJOSWSA-N 430.460 3.513 0 1 IHAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780365 YOQJGDHFFJJUOH-UGKGYDQZSA-N 434.492 3.673 0 1 IHAF C[C@@H]1OC(=O)C[C@H]2CC(=O)N(CC[C@H]3CN(C(=O)c4ccccc4)c4ccccc43)C[C@H]12 5923566 DZZHRXBAOAEVDI-LLMJNHHCSA-N 432.520 3.621 0 1 IHAF COCCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2sccc2Cl)CC3)cn1 169702270 RZFBEHUKCRXNCX-UHFFFAOYSA-N 441.948 3.944 0 1 IHAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 169711108 BYIJZPIPKRUSAC-PUZFROQSSA-N 446.613 3.722 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CCC1 148474317 JMXDYRPULRGASG-OAHLLOKOSA-N 440.487 3.902 0 1 IHAF COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2 201666792 MGSFSBWPBXVAEQ-OAQYLSRUSA-N 447.535 3.887 0 1 IHAF COc1cc(OC)nc(O[C@@H](C(=O)O)C(OC)(c2ccc(C)cc2)c2ccc(C)cc2)n1 13756030 WZQLNTRMQXKHIJ-NRFANRHFSA-N 438.480 3.533 0 1 IHAF COc1ccc(C(=O)OC[C@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1 40914654 YBKRMQXNLAPLJH-KGGGBHMPSA-N 436.382 3.632 0 1 IHAF O[C@@H](CNCCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1 43118225 PQQOTZRMWOYOJE-QFIPXVFZSA-N 427.614 3.878 0 1 IHAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@]2(C)CCCN2)nn1 70463256 KJBYGJILTSKLAQ-JLTOFOAXSA-N 428.430 3.813 0 1 IHAF COCON1C(=O)/C(=C/c2ccccc2F)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O 84728012 FYJSCMTZQIQFHV-ODLJZMMESA-N 426.488 3.988 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95665044 RMLKPFSGQRLKOY-VDKIKQQVSA-N 445.494 3.696 0 1 IHAF COc1cc2nc(Sc3cnc(N)s3)n(Cc3ccccc3)c(=O)c2cc1OC 96258052 AXYZTKHWNCICNT-UHFFFAOYSA-N 426.523 3.652 0 1 IHAF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC(C)C)c2cccc(O)c2)cc1F 103222131 OZWAHLYELDZVPA-FQEVSTJZSA-N 442.516 3.912 0 1 IHAF C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCCCC(C)C 238770118 IYKQKWMXKIFAHF-IXQCELKTSA-N 438.517 3.729 0 1 IHAF O=S(=O)(Cc1nc2cc(C(F)(F)F)ncc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951196 QOEVLYKGUYNFHA-UHFFFAOYSA-N 439.463 3.909 0 1 IHAF CCOC(=O)CCc1c(CC(=O)OCC)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586989445 JBMQQUOSPZVITO-UHFFFAOYSA-N 433.460 3.753 0 1 IHAF C[C@@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579753 PBCIFPZEGLZUIS-URXFXBBRSA-N 433.416 3.870 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587708136 ZGZDSMWNQUJXBD-XXFAHNHDSA-N 434.231 3.621 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587727568 OFSCGYWUZOAHRM-GTJPDFRWSA-N 449.295 3.654 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCOCC3)ccc2N)N1 587770145 CKITUEUFVCLIEV-ZSEKCTLFSA-N 434.353 3.805 0 1 IHAF COC(=O)Cc1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1 587783577 VELJFMCXCCMBQY-UHFFFAOYSA-N 427.629 3.598 0 1 IHAF COCCCN1CCc2ccc(OC)cc2[C@H]1c1cc2cc(OC)c(OC)cc2nc1O 961324773 OHQIIMAPYNNXRS-DEOSSOPVSA-N 438.524 3.950 0 1 IHAF CC(C)c1cccc2c1NC(=O)[C@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963148842 OSQGIMRCKGDBBM-OYHNWAKOSA-N 443.525 3.709 0 1 IHAF Cc1cc(C(=O)Nc2cccc(CN3CCC(C(=O)NC(C)(C)C)CC3)c2)c(Cl)nn1 1772619084 BQFLAJAPIVRVIL-UHFFFAOYSA-N 443.979 3.817 0 1 IHAF CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC2CCN(C)CC2)[C@H]1c1cccs1 1857548071 STLFLUMNGVASTN-FCHUYYIVSA-N 425.598 3.895 0 1 IHAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3ccccc3)cc2)C[C@H](N)[C@H]1NC(C)=O 1857747033 ZCDAZBFLGBGYEJ-JIMJEQGWSA-N 449.595 3.706 0 1 IHAF COc1ccc(-c2noc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2[C@@H](C)O)cc1 2356459069 WSZZDLZKRFEJPF-OAHLLOKOSA-N 425.460 3.505 0 1 IHAF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@@H]1CC[C@H]3[C@@]1(C)CCCC(C)(C)C1 2356801142 RJRPXXCTMOLUOW-VYDHAESESA-N 436.545 3.976 0 1 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 775502 LOZHQHZRZOGOEV-HUUCEWRRSA-N 432.517 3.698 0 1 IHAF CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCC[C@H]2c2cccnc2)nn1 11786467 ONLAANFCIRUHFH-NRFANRHFSA-N 435.503 3.780 0 1 IHAF CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc(NC(=O)CCCC(=O)O)cc1 13493337 FDERFHGPKQZXCV-UHFFFAOYSA-N 449.935 3.836 0 1 IHAF CN1C(O)=C(C(=O)Nc2ccc(Br)cc2)c2cc(Cl)ccc2S1(=O)=O 13605515 HZTDOPOJLVKCNV-UHFFFAOYSA-N 443.706 3.602 0 1 IHAF Cc1ccc([C@@H]2CN(C(=O)c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CCO2)cc1C 28524342 OOAIEIJHUZOJKO-VXNXHJTFSA-N 444.531 3.973 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29215277 KRNNSVFLMXRFAE-GZMOKQHVSA-N 426.513 3.724 0 1 IHAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)NCC(=O)OC(C)C 40861858 GBXWSNKCBOEVJB-UHFFFAOYSA-N 437.540 3.729 0 1 IHAF O=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CC1(O)c2ccccc2-c2ccccc21 42891445 MUNZKMXBNJDCGZ-QFIPXVFZSA-N 432.545 3.662 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 43118348 UHVYQXVESKIWOH-ILBGXUMGSA-N 438.524 3.600 0 1 IHAF CN1[C@H]2C[C@H](CO)[C@@H]1Cc1cnc3c(-c4ccc(Cl)c(O)c4)c(-c4ccncc4)nn3c12 43207428 XWTXPJAFVMVCOJ-NEWSRXKRSA-N 447.926 3.727 0 1 IHAF OCCCn1ncc2cc(Nc3ncc(F)c(Nc4ccc5c(c4)OCCO5)n3)ccc21 114327098 DGIQLYMAFCCUGW-UHFFFAOYSA-N 436.447 3.606 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3c[nH]c4cnccc34)c2)c2cncnc21 221757406 DVITZDWRTJQAPW-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3cscn3)[nH]c12 222325228 FRFHONUXFRASIE-UHFFFAOYSA-N 444.524 3.797 0 1 IHAF O=C(NC[C@@H](c1ccc(Cl)nc1)N1CCC(F)(F)CC1)[C@H]1CCOc2ncsc21 223964703 JKSHNIZGCVXPFN-KBPBESRZSA-N 442.919 3.646 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@H]1[C@@]1(C)C=CC(=O)O1 257567538 VMPSZFFQUKYFLS-RAPUGMHRSA-N 438.476 3.756 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)cc1 586930634 UKGOTNOMWQYONQ-UHFFFAOYSA-N 434.237 3.800 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587157140 HCCNKOLFDQIMAX-UHFFFAOYSA-N 427.299 3.557 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 587259313 CLMRADSVMVAVHU-LBPRGKRZSA-N 443.223 3.565 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587765495 CQOHFGDQLLXBOC-QTPGKHNVSA-N 430.321 3.753 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587767555 RPXCJGVVDKEOPM-RBZFPXEDSA-N 433.321 3.684 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@]56C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C)O6 2356687761 AHIGNXMHSUXLIR-BURJKFOVSA-N 446.628 3.896 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 61927816 LTLNZAZGMCGWTA-OAQYLSRUSA-N 431.492 3.907 0 3 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4295007 QGHYQVHIJCBIFB-FSSWDIPSSA-N 429.561 3.884 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC[C@@H](C)C1)[C@@H](c1cccs1)N(C)C2=O 4760078 HYADHBUNLOWEPW-XMDBHEJHSA-N 428.554 3.934 0 1 IHAF Cc1cccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)C[C@@H]2C)c1 8587694 DWKAXKXWSAPRST-KRWDZBQOSA-N 446.576 3.965 0 1 IHAF O=C(O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21 13601245 APPWQZVIWAQIHA-AWEZNQCLSA-N 440.652 3.983 0 1 IHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 13681419 UIUFUQZCCYEGES-MZKRTTBSSA-N 435.524 3.907 0 1 IHAF CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1CCO 13905028 ZQLIAKJHIRHCFA-JWNBNHKJSA-N 433.932 3.577 0 1 IHAF CC(=O)Nc1cc(C(=O)O)nn1Cc1cc(Br)ccc1OCc1ccccc1 40567295 YISLSQWNANQTPR-UHFFFAOYSA-N 444.285 3.930 0 1 IHAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2CCC(C)CC2)cc(OC)c1OC 82144148 WNYKWYAMKBFHGB-UHFFFAOYSA-N 440.544 3.863 0 1 IHAF CC[C@H](C(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1)c1ccccc1 82196168 UYQSYKUSRNXMLP-SFHVURJKSA-N 446.576 3.992 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCC1CCC1)C2 96172389 KVLPYNXAQQTIDD-QGUHJXFESA-N 439.596 3.956 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(F)c(F)c4)c3)ncnc12 114344900 BXOCOVVDMXWPQN-UHFFFAOYSA-N 433.418 3.871 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\[123I])cc1)N2 169367845 RXBAZUHMGOEBGO-BREPMFTJSA-N 425.275 3.829 0 1 IHAF CCOC(=O)[C@@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(Cl)c1Cl 218543979 PQHQQLQOHHFLDY-IBGZPJMESA-N 445.306 3.877 0 1 IHAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(I)cnc2[nH]1 586915483 DMSIIDZGGNDUCQ-FZKQIMNGSA-N 433.249 3.779 0 1 IHAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)cc1 586947993 JAHAOZGXKCAHIA-UHFFFAOYSA-N 438.303 3.841 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(Cl)[nH]c-3n2)C[C@H](C)O1 586968976 RPGCPVLJGJGSBS-RYUDHWBXSA-N 441.948 3.807 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587038690 BHPKROBRIPBSPO-PMACEKPBSA-N 430.599 3.540 0 1 IHAF CCS(=O)(=O)c1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587258453 KJFSJRKCWJQTMI-IBGZPJMESA-N 436.537 3.928 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(I)cccc21 587468104 HVFSXPFJXILHAF-IBGZPJMESA-N 449.244 3.762 0 1 IHAF C[C@@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587459 NXJSAWYWURGDEF-NLFFAJNJSA-N 443.411 3.809 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(N3CCOCC3)nc3ccccn23)N1 587775193 PPIQFLSWHORDPN-BFUOFWGJSA-N 445.336 3.696 0 1 IHAF CCCCN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962697212 FUJBIWZIWJKTAP-LAUBAEHRSA-N 436.405 3.834 0 1 IHAF CCOP(=O)(OCC)c1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)o1 962705849 FNPIFOPSQALNAI-RHSMWYFYSA-N 431.347 3.906 0 1 IHAF O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc(I)cc1 1911580852 LRAZQSCWLBGTLQ-GOEBONIOSA-N 436.245 3.594 0 1 IHAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@@]2(Cl)[C@H]31 2356321989 LWVKUHVPOAOGQO-IPTUMMNLSA-N 448.943 3.856 0 1 IHAF C[C@H]1CCN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4 2356328014 MXLMYJLWDVPGLC-OFUKEDNWSA-N 447.579 3.715 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356389214 MGMLBFBCDCPWIV-VDCHTIETSA-N 446.628 3.944 0 1 IHAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](OC(=O)[C@@H](C)CC)[C@@H]21 2356486224 KCCMJEKBHKZTPK-QALBJGLESA-N 436.589 3.948 0 1 IHAF CCOC(=O)C1=C(COc2ccccc2)NC(=O)N[C@@H]1c1ccc(Br)cc1 13125913 IWJAWQYNUMDGAF-GOSISDBHSA-N 431.286 3.699 0 3 IHAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1cccc2ccccc12 61906507 GNEYHEMFGBAXHI-JOCHJYFZSA-N 442.924 3.603 0 3 IHAF CCOC(=O)[C@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1C1CCCC1 205858341 RXOJBKSBDHDDED-QGZVFWFLSA-N 430.509 3.852 0 3 IHAF COc1cccc(C)c1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831767 ANXKDGPGSPLLQK-QHCPKHFHSA-N 432.476 3.657 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@H](C)C(=O)Nc1nccs1)C2 25206275 IUUFXUBBKXIUHU-HKUYNNGSSA-N 443.613 3.851 0 1 IHAF biogenic CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc(OC)cc1 40873186 UWRCHTZWYSAPHF-VQTJNVASSA-N 435.549 3.647 0 1 IHAF C/C=C/c1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@@H]23)cc1 95875426 SSDINZVWFGXAQN-QFNCERDSSA-N 440.609 3.642 0 1 IHAF C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C 96085623 GFRDTMTUJTYIJJ-IUSUREMMSA-N 436.589 3.775 0 1 IHAF in-vitro CCCc1cc2nc(O)nc-2c(O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 100777901 XCXDQLSXWZFYFF-UHFFFAOYSA-N 427.468 3.642 0 1 IHAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(F)cc5s4)C[C@@H]3C2)c(OC)c1 116828488 IMWGXUWFWGKBGX-KBPBESRZSA-N 427.501 3.661 0 1 IHAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N)CC2)C1CC1 142230889 VOKYQMGCQIHDFU-DQEYMECFSA-N 442.625 3.869 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)c3cccnn3)CC2)cc1)N1Cc2ccccc2C1 166081504 ZNAFDQKDXMVTAZ-UHFFFAOYSA-N 425.492 3.954 0 1 IHAF CC1(C)C[C@H]2[C@H](C=C3COC(=O)[C@]34C[C@]24C)[C@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl 238769646 FMQSLRCMVAPXEW-ODDRZKAHSA-N 436.719 3.534 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2[C@H]1O 257398101 COVOPPXLDJVUSC-QOHMQJBOSA-N 448.644 3.735 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586946535 ZUEXNYPYKFAMHF-UHFFFAOYSA-N 443.485 3.688 0 1 IHAF O=C(O)c1cc(F)cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12 586960309 OGKLFMZUSPHXEO-VWLOTQADSA-N 425.279 3.903 0 1 IHAF CC(C)COc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1Br 586966273 DFMXXCHRYPTJKJ-UHFFFAOYSA-N 425.308 3.854 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4cc(N)ccc4F)[nH]c3c2)cc1 587141992 HSJJUIWVGKFIAV-UHFFFAOYSA-N 426.473 3.684 0 1 IHAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416574 DEQIPRMVZROZFY-QVKFZJNVSA-N 447.281 3.672 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(=O)N2CCOCC2)cc1 587590953 DQOASMSRTLJYBY-XUZZJYLKSA-N 431.444 3.568 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cccc(OC)n3)c(=O)c3ccccc23)cc1OCC 587670444 YTDSMGLIMGYHQP-UHFFFAOYSA-N 445.475 3.953 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587767113 ICWVLBLNGLEVKN-YMRXKLBXSA-N 429.330 3.799 0 1 IHAF Oc1ccc(OCCc2ccccc2)n1-c1nn(-c2ncccn2)cc1Br 587941861 XGXSLXHNWZOFBP-UHFFFAOYSA-N 426.274 3.543 0 1 IHAF CS(=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)n2)c1 653811041 ZWUDUAJAPJDJGL-UHFFFAOYSA-N 448.504 3.809 0 1 IHAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1F)c1ccccn1 653863987 XNQWKCTUCNCTAY-JOCHJYFZSA-N 428.471 3.840 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(Cc3ccc(Br)cc3C2)N1 962624233 BHDBLHRHUPJIBH-KSSFIOAISA-N 442.231 3.941 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cccn3c(Br)cnc23)N1 962970397 GUVOSIHSDYYRQT-XHDPSFHLSA-N 442.647 3.717 0 1 IHAF Cc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)CCO2)n1 1911571644 LEKZBCFOSTUBJZ-CVEARBPZSA-N 448.449 3.525 0 1 IHAF COc1ccc2nc(C[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356561413 CHAGWNHUDYDEQT-GDBMZVCRSA-N 425.460 3.506 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)C1=CC2=N[C@H](c3ccccc3)C[C@@H](C(F)(F)F)N2N1 104030429 HRTKZXOGVVYQQI-KSSFIOAISA-N 430.386 3.532 0 3 IHAF CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@H](C(C)(C)O)[C@@H]2O 13379148 JYVMICVJPDSGOZ-VWNXMTODSA-N 438.476 3.945 0 1 IHAF biogenic COc1cc([C@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@H]2COC(C)=O)ccc1O 14680368 XSBCKPPMOUVNFT-RCDICMHDSA-N 438.432 3.953 0 1 IHAF biogenic CN1Cc2cccnc2[C@@H](N2CCN(C(=O)Cc3ccncc3)CC2)c2ccc(Cl)cc21 26506402 UPAXVBQVDHBZJD-VWLOTQADSA-N 447.970 3.556 0 1 IHAF CCOC(=O)c1ccc(NC(=O)Nc2c(=O)[nH]c(C)c3cc(OC)c(OC)cc23)cc1 28108871 RLNSAILMJXNVHF-UHFFFAOYSA-N 425.441 3.674 0 1 IHAF C[C@@H](O)CNc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1C(F)(F)F 28644662 CACFTDYJWQZCCL-CYBMUJFWSA-N 428.418 3.748 0 1 IHAF Cc1cc(C)c(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1 40949919 BMZAQBGIVVRCCG-UHFFFAOYSA-N 436.541 3.889 0 1 IHAF CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)[nH]c1=O 96273762 NAUIDAPUPIGNQX-UHFFFAOYSA-N 428.510 3.982 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cc2cnccc2[nH]1 96282771 RTYVJLHPJQMKQG-UHFFFAOYSA-N 427.432 3.604 0 1 IHAF N#Cc1ccc2c3c([nH]c2c1)C1(CCOCC1)c1cc(OC2CCNCC2)ccc1C3=O 114801407 LLKYHZAMNJXJDT-UHFFFAOYSA-N 427.504 3.811 0 1 IHAF CCC[C@@H](Nc1cncc(-c2ccc(CNC(=O)[C@H]3CCC(=O)N3)cc2)n1)c1ccccc1 141175534 JTYUGBIHZUNMGW-FGZHOGPDSA-N 443.551 3.992 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2[C@H]1Cc1ccccc1 142566991 WPZBXZGOUNJUGW-RPBOFIJWSA-N 436.577 3.644 0 1 IHAF c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCOCC5)CC4)c23)cc1 146495853 KIFZIZYRYFINRP-UHFFFAOYSA-N 438.597 3.924 0 1 IHAF COc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 169691853 XWDZCUNHPPMTJK-QZTJIDSGSA-N 436.445 3.955 0 1 IHAF CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@]21C 255275047 WDMZYMXHTUAMGR-PBFQQUOSSA-N 446.584 3.846 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(F)cnc3[nH]2)c1 586931147 WSZSHWJDIKJWTG-UHFFFAOYSA-N 431.537 3.785 0 1 IHAF O=C(CCc1nc2ccc(F)c(Br)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023479 CLSUGZIKOQIOPY-UHFFFAOYSA-N 447.293 3.949 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(Br)cc1N1CCN(C)CC1)[C@@H](C2)C3=O 587413712 PJTDWIDHZYOHRG-JTSKRJEESA-N 443.341 3.698 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCC[C@@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587435579 GOKVPYLHLJMIBN-REYXVDKWSA-N 429.513 3.617 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1nn(C)cc1I)CC2=O 587470305 RXEWXRDLDVIHSV-KRWDZBQOSA-N 426.254 3.563 0 1 IHAF CCn1cc(Cl)c([C@]2(CC(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587552873 SWDRSJIGXSSKKQ-PGRDOPGGSA-N 442.855 3.682 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755937 BVGNXIIUKKPVQG-ALLJEULLSA-N 445.332 3.904 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587846781 RSPBTZUUWNJWCY-YYSFKGJASA-N 440.338 3.721 0 1 IHAF O=C1COC(CN2CCCCCC2)=C[C@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962697976 IQFBHDNPBIICCP-KOSHJBKYSA-N 430.589 3.744 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@](c3ccccc3)(c3c(-c4ccccc4)[nH]oc3=O)c3cccc1c32 963037504 VOZRHFGRIPAMGC-CLYVBNDRSA-N 437.499 3.980 0 1 IHAF COC(=O)c1ccc([C@@]2(CCC(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963491433 NQUKGYJSJILHGM-HRAATJIYSA-N 437.414 3.672 0 1 IHAF Cc1cc2c(cc1O)[C@@](C)(c1cccc3c1OC(F)(F)C(F)(F)O3)N[C@H](C(=O)O)C2 963521345 BDYHUZPNMZBTME-SCLBCKFNSA-N 427.350 3.520 0 1 IHAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cc3)c12 1857559185 XUPMIRUCAJZIKE-UHFFFAOYSA-N 443.482 3.549 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C[C@@]4(OCC3=CC[C@H]2C1(C)C)OC(=O)C=C4C 2356769734 MCAUFLAGJNTBCV-HDPICWAISA-N 430.541 3.844 0 1 IHAF C[C@H](O)C[C@@H]1C[C@H](O)CCCCCCCCCCCC[C@H](O)C[C@@H](O)C=CC(=O)O1 2356814603 CJPMQHIEMPGDOF-USWKJHDZSA-N 428.610 3.783 0 1 IHAF O=C1C[C@@H](C(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328200 LZADTHIOEYAMOE-QVKFZJNVSA-N 441.528 3.634 0 3 IHAF Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 3808804 HTYCDZLDBAZXNO-NVSKSXHLSA-N 426.516 3.640 0 1 IHAF O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1 4238656 VTPWNIMAZVLPPD-UHFFFAOYSA-N 447.926 3.586 0 1 IHAF COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1N1CCN(C)CC1 13782734 TXBZLOLLOHEAOS-UHFFFAOYSA-N 430.357 3.555 0 1 IHAF COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2 28564565 DVAGSBYMQCUQPK-UHFFFAOYSA-N 441.451 3.989 0 1 IHAF O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28876268 QNXBNMZKKDROGR-PMACEKPBSA-N 435.490 3.559 0 1 IHAF COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 38147491 MJUHLHZMYQDVND-CLCZQPDDSA-N 434.580 3.821 0 1 IHAF O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21 43194100 XMDALBYMLNOLMP-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF CN(C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66058939 PXMQEGMGWBPMEL-DHPUSAMXSA-N 444.660 3.572 0 1 IHAF CCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)C(C(=O)OC)=C1C 66157589 OCBKHGDSDZDVJQ-HXUWFJFHSA-N 428.510 3.630 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1C[C@@H]2C[C@@H]1CO2)c1ccccc1 101113007 KHPQKCOBXXAGOC-TYBLODHISA-N 439.506 3.921 0 1 IHAF COc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1[C@H]3CC4C[C@@H]1C[C@@](O)(C4)C3)C2=O 101668424 VZUTXOBHVIWIHK-LYUZPKLYSA-N 435.568 3.944 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3onc(C)c3-c3ccccc3F)CC2)c1 103291280 HIUPNCYXIDYOKO-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3[C@H]4C=C[C@](CC2)([C@@H]2C(=C4)O/C(=C4/OC(=O)C(C)=C4OC)[C@H]2C)N13 103573487 QYZWUNJUVNSILT-XBZNDMDDSA-N 439.552 3.794 0 1 IHAF biogenic,in-vitro CC(C)COCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165907458 QYEPSDWCHGZNCM-UHFFFAOYSA-N 434.540 3.918 0 1 IHAF CCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@]21N=C(N)N(C)C1=O 169700490 MYXJWEOTNCACCL-NSBKXYHSSA-N 433.552 3.866 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253690243 STZRRWTYBOLMHZ-IKPAXAHWSA-N 430.548 3.948 0 1 IHAF CO[C@@]12C=C[C@@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@]31CCN(C)[C@H]4Cc2ccc(O)cc21 253757044 RGJHUVJQGAAZLK-DPJVODHMSA-N 428.576 3.955 0 1 IHAF in-vivo O=c1oc2cc(O)c(Br)cc2cc1-c1nc2nc(Br)ccc2[nH]1 587000771 UZRNJOWLVXRHDB-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF CCOc1cc(/C=C\c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)ccc1OC(F)F 587130703 OJYMYRZZMRSFKR-POHAHGRESA-N 437.468 3.984 0 1 IHAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2c(Cl)c(Br)cnc2[nH]1 587194221 OJKZLJUMMRPXOS-SNVBAGLBSA-N 432.750 3.891 0 1 IHAF COc1ccc(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1S(N)(=O)=O 587208478 AKNFYCUILNPDCE-UHFFFAOYSA-N 430.485 3.693 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1ccc(OC(F)(F)C(=O)O)cc1)NCC21CCOCC1 963186999 HEPSUXOKRRPIFN-LJQANCHMSA-N 449.450 3.501 0 1 IHAF COC(=O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1 1772593347 FEXFEIAVWCZPHI-UHFFFAOYSA-N 427.269 3.685 0 1 IHAF CN1CCN(c2ccc(C(=O)Oc3ccccc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1 1772639792 BLIPFJSFYMJJHD-UHFFFAOYSA-N 448.498 3.631 0 1 IHAF N=C(N)c1ccc2[nH]c(-c3ccc(OCc4cn(-c5ccc(F)cc5)nn4)cc3)nc2c1 1857536310 JPAHRDJLSVXLDP-UHFFFAOYSA-N 427.443 3.813 0 1 IHAF Cn1c(C(F)(F)F)nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc21 1911572815 UTEYRHVGCRGHDX-UHFFFAOYSA-N 444.244 3.913 0 1 IHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC(C)(C)O2 756278 XPRDHBWXYJYSIS-PZJWPPBQSA-N 439.556 3.631 0 1 IHAF N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1 3818897 VADQRJNCGGKONM-OAQYLSRUSA-N 429.996 3.691 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c(OC)c1 13564383 DBNVSRVFBCRPDT-SUXCDZANSA-N 444.487 3.514 0 1 IHAF COc1ccccc1N1CCN(CCN(C(=O)c2cccc(C)c2)c2ccccn2)CC1 13740003 CYVFTVSRPWQSFB-UHFFFAOYSA-N 430.552 3.868 0 1 IHAF CCCCS(=O)(=O)N1CCc2nc(COc3ccccc3)c3c(c2C1)CO[C@@H](C)C3 13817440 JMRQKYLHNMMZSE-KRWDZBQOSA-N 430.570 3.610 0 1 IHAF COc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(C)Nc2ccnn21 34242534 PEVXSKYYNPSLLM-DEOSSOPVSA-N 447.514 3.669 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CC1CC1 36271212 ZGFXSRVXZARDSQ-BDXSIMOUSA-N 425.310 3.811 0 1 IHAF CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC(=O)C2=C3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 40392688 GBPZDYRTHBIZMU-JDIZXNFVSA-N 448.644 3.624 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccccc1OC 40392758 RSSWEQSAOBEUJO-UXHICEINSA-N 435.549 3.647 0 1 IHAF CN1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 66252603 CGVMHMLUSBATQT-UHFFFAOYSA-N 426.605 3.793 0 1 IHAF COc1cc2nc(N3CCC(Cc4ccccc4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129044 HFDSACGDRLWBIK-QGZVFWFLSA-N 436.556 3.899 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccsc1)C[C@H](Cc1ccccc1)N2 82204949 OAUDLSUWCKZXMO-NRFANRHFSA-N 444.560 3.769 0 1 IHAF COc1ccc(S(=O)(=O)n2cc(C)c3nc(Cl)ccc32)cc1NC1CCN(C)CC1 95564767 ZXHIKBYFQZJTPW-UHFFFAOYSA-N 448.976 3.750 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@@H](O)CO)ccc21 95572398 JRCIIGGTYWLOSY-SFHVURJKSA-N 425.431 3.770 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95599480 TVSXNKJDWDVDIL-YTFSRNRJSA-N 434.442 3.594 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@H](O)CCCCc1ccccc1 95613299 KNPLJGMVILBNGV-VNYYEGBBSA-N 430.585 3.964 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 95912631 AEDBOXCTQDATMF-FBGJJBNLSA-N 446.628 3.944 0 1 IHAF biogenic,in-vitro CN(C)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114347038 OVECHGPXFIKXEK-UHFFFAOYSA-N 440.507 3.659 0 1 IHAF CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 150324674 LDNRMMCYKPMHQR-UHFFFAOYSA-N 438.916 3.794 0 1 IHAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCCC3)c2)cc1 199943459 AAYYTCJMJOUSBQ-UHFFFAOYSA-N 425.558 3.890 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@@H]2CC23CCCCC3)cc1F 216240546 CLJYCMOIGVVYJS-INIZCTEOSA-N 436.549 3.733 0 1 IHAF CC(=O)OC[C@]1(C)CCC[C@]23CO[C@@H]4C[C@H]5[C@H](C)C(=O)[C@@]6([C@H](C[C@@H]21)OC(C)(C)O[C@H]56)[C@H]43 504780737 NVXQUVWEFNMDFY-RKDRJSNKSA-N 432.557 3.506 0 1 IHAF biogenic C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ncnc3[nH]2)C[C@@H](C)O1 586968352 NAZLRWNDPCEUPM-VXGBXAGGSA-N 441.948 3.855 0 1 IHAF Brc1ccc(NCCc2nc3cc(I)cnc3[nH]2)cc1 586994789 CPUQCIDVZGSFKK-UHFFFAOYSA-N 443.086 3.980 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587183753 IJYAWCSXYAWQRM-UHFFFAOYSA-N 432.670 3.891 0 1 IHAF CNS(=O)(=O)Cc1ccc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587863193 DTFBWCAQFQYUMH-UHFFFAOYSA-N 425.432 3.616 0 1 IHAF COC(=O)c1cc(Cl)ccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962631988 ISKRTKDWLVGGJU-APWZRJJASA-N 443.805 3.888 0 1 IHAF COC(=O)N1CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1 1857646076 WEXHZZJRIINMSI-OGWOLHLISA-N 442.387 3.593 0 1 IHAF Cc1cc(I)cc2c1N[C@@H](c1c[nH]nc1-c1ccccc1)NC2=O 1857744408 ONJMAHAXVQZAGP-QGZVFWFLSA-N 430.249 3.844 0 1 IHAF CC[C@H]1C[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OC1=O 2178317165 WNURBCHZKCWMOG-JLDWGJQFSA-N 426.509 3.870 0 1 IHAF COc1cccc2nc(C[C@H]3CN(C(=O)NC4CCCCC4)CC[C@@H]3CC(=O)O)[nH]c12 2356305927 UCTFHRWGXNWFKR-CVEARBPZSA-N 428.533 3.569 0 1 IHAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)C1CCC(C)CC1 2356350644 HEQIRRKWWMLMKB-FXSWTEPZSA-N 433.589 3.965 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@@H]1O 2356392815 QBAWJDHOOQDVJQ-NFZOYHBPSA-N 432.580 3.908 0 1 IHAF COc1cc2c(cc1OC)[C@@](O)(C(=O)c1ccc3c(c1OC)C=CC(C)(C)O3)CCO2 2356542357 ZBBONRPQJAKJAQ-XMMPIXPASA-N 426.465 3.750 0 1 IHAF C[C@@H]1CN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4 2356808509 YWLUOKNUCHQDAC-FJUOWSFASA-N 447.579 3.715 0 1 IHAF COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@H]4CNCc3ccco3)n(C)n2)cc1OC 2356841942 MJNGSTYIHVZWET-HFSMHLIXSA-N 436.556 3.665 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(F)c(F)c(F)c3F)cc2)c1C 3210660 ONQXHIBRMITEES-UHFFFAOYSA-N 443.378 3.901 0 3 IHAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)cc1 61926911 PUGGBSUTQRZINM-XMMPIXPASA-N 437.446 3.995 0 3 IHAF C[C@H]1CC(=O)Nc2ccc(Cl)cc2N1C(=O)CN1CCC(CCCCN(C)C)CC1 1630708 VIDKORWVZTYDMJ-KRWDZBQOSA-N 435.012 3.848 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1N 4077777 XHWPCIZKCQNJGH-NOZRDPDXSA-N 444.535 3.752 0 1 IHAF COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1 26571053 XHTCEJWQQIHAOR-UZLBHIALSA-N 444.373 3.814 0 1 IHAF O=C(N[C@H]1CCC[C@H]1NCc1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 28822931 BVLYCYKVFCIEDX-MOPGFXCFSA-N 427.957 3.993 0 1 IHAF CCN(CC)C(=O)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(Cl)cc1 29124175 BSJCIWDVZAOQMA-OAQYLSRUSA-N 430.932 3.700 0 1 IHAF Cn1ccnc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 40917742 PLYRECYDIPDASC-UHFFFAOYSA-N 445.972 3.797 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)C12CC2 49035378 KRXBKHKDFUKPLA-ZDUSSCGKSA-N 434.390 3.604 0 1 IHAF CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5C[C@H](C)O[C@H](C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C 72135689 SSMCVWLFOXBFQW-APANUPEXSA-N 445.644 3.862 0 1 IHAF COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CCN(C)CC1 95574514 XRDVQWJPAZZLKN-UHFFFAOYSA-N 448.976 3.750 0 1 IHAF CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95579819 WRSQLCTWJSBKIA-FQEVSTJZSA-N 447.000 3.702 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 101013362 SRQAGRRGQDGCLX-KHCICDEESA-N 447.560 3.806 0 1 IHAF O=C1NCc2ccccc2[C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]12Cc1ccccc1 138761877 OUTRPXVQLCLHNP-IGKIAQTJSA-N 442.515 3.577 0 1 IHAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1 204194931 ZOUUXVXDAMYMBY-UHFFFAOYSA-N 432.937 3.591 0 1 IHAF COc1ccc2c(c1)CCN1O[C@@]3(C[C@H]21)C(=O)O[C@@H]1O[C@@]2(C)CC[C@H]4[C@H](C)CC[C@@H]3[C@@]14O2 473151904 SGBHVNVWOYKWPV-WSHLPJLLSA-N 441.524 3.509 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@@H]3[C@@H](O)[C@@]21C 503922121 ATJMZTVSABUEJR-BKWIGQNXSA-N 437.580 3.866 0 1 IHAF biogenic COc1cc(N)c(I)cc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587180953 ULHXZRPGHCRNIJ-UHFFFAOYSA-N 434.159 3.839 0 1 IHAF C[C@@H]1N(C)N(c2ccccc2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342142 ZHFZXCITZOVQFI-PZQJFTFDSA-N 432.451 3.911 0 1 IHAF CCOc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC(=O)N(CC)CC 587428236 IXDUIYQBFLWVCO-CJAUYULYSA-N 439.508 3.830 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC=C1[C@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 587562011 WYTCKVPVXGBSTD-OYRDERLMSA-N 429.476 3.851 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccc2F)N1 587726903 MCHILWGDQZSMJH-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1 653708478 NYDWDAUDAYAZNH-QHCPKHFHSA-N 426.476 3.668 0 1 IHAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2cnccn2)(c2ccccc2)N1 962701746 KLOLSXJJFVUHIS-PZJWPPBQSA-N 431.389 3.720 0 1 IHAF Cc1ccc([C@]2(c3cccc(C4OCCO4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963506170 FUFFZLIHAYGCRG-WNCULLNHSA-N 445.515 3.945 0 1 IHAF O=[S@@]1CCCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c2ccccc21 1772588877 OLLXGKCKGHOQPS-MUUNZHRXSA-N 428.535 3.926 0 1 IHAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cn[nH]c4)c[nH]c3n2)c(OC)c1 1772601694 RZAZOUXXCIMONP-UHFFFAOYSA-N 447.499 3.781 0 1 IHAF C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1 1772610068 KOZKKZPAUPZHEL-UHFFFAOYSA-N 441.495 3.520 0 1 IHAF Cc1c(OCc2cccc(I)c2)ccc2cc(C(=O)O)c(=O)oc12 1857568524 WMKGUFIGGDTVIR-UHFFFAOYSA-N 436.201 3.983 0 1 IHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccc[nH]4)[C@@H](Cc4ccccc4)C3)cc2c1 1857570814 KGBYBEBVCYTASJ-NRFANRHFSA-N 442.519 3.601 0 1 IHAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@H]2C)cc1 2356320471 KNZIUABBUGLNHK-FLHYNQKMSA-N 442.600 3.532 0 1 IHAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](OC(=O)[C@@H](C)CC)[C@H]21 2356486223 KCCMJEKBHKZTPK-PXOTVJDJSA-N 436.589 3.948 0 1 IHAF Cc1nn(-c2ccc(Cl)cc2)c(N)c1[C@](O)(CSc1nccn1C)C(F)(F)F 2622166 ZSLBQROBCCMFNI-MRXNPFEDSA-N 431.871 3.692 0 3 IHAF O=C(NCc1ccccc1F)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790327 QLVXNFBQLWHAQZ-CTNGQTDRSA-N 428.504 3.915 0 1 IHAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCNC(C)=O 13586226 CUAJTPLNCFLSBP-UHFFFAOYSA-N 427.505 3.568 0 1 IHAF Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](N5CCCN(C)CC5)C4=O)cc3)sc2c1 22460756 LOAHIBYNFUOACC-HXUWFJFHSA-N 434.565 3.541 0 1 IHAF Cc1ccccc1CSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1 28647665 FMGLUXSYYKFPEX-UHFFFAOYSA-N 430.946 3.583 0 1 IHAF CC(C)=CCS[C@H]1C=C(O)n2c(nc3c2C(=O)N(C)CN3C)N1Cc1ccccc1 40466432 QCTSLYOEMVXNKM-SFHVURJKSA-N 425.558 3.765 0 1 IHAF CN(Cc1ncc2ccccc2c1CCCNS(C)(=O)=O)[C@H]1CCCc2cccnc21 49089470 RZDBIPVIFFNEMB-QHCPKHFHSA-N 438.597 3.621 0 1 IHAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)CCN3)cc1 82204578 MHYBQMXSJHYIQK-UHFFFAOYSA-N 442.519 3.648 0 1 IHAF COc1cc(N2CCN(C(=O)Cn3cc(Cl)c(C(F)(F)F)n3)CC2)ccc1Cl 95583639 LBXBGARDGWQLIY-UHFFFAOYSA-N 437.249 3.566 0 1 IHAF OCC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168728 YGQUPXYJXOSCNR-UHFFFAOYSA-N 441.535 3.654 0 1 IHAF CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1 96284384 WLYODYRGAADTOM-UHFFFAOYSA-N 446.595 3.975 0 1 IHAF COc1ccccc1CC[C@@H]1CCC[C@H](CCc2ccccc2OC)N1C[C@H](O)CO 103297260 UVZZHSMUFUFPNI-VXNXHJTFSA-N 427.585 3.846 0 1 IHAF COc1cc(Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)c2)cc(OC)c1 145301938 NUEREGULGFAGFS-HNNXBMFYSA-N 426.922 3.558 0 1 IHAF O=C(C[C@@H]1CCOC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166524517 VMLVSIHGFDUYFJ-SFHVURJKSA-N 432.524 3.672 0 1 IHAF COc1ccc(CCNC(=O)c2ccc(NC(=O)N3Cc4cccnc4C3)cc2)cc1OC 166646508 RTRWENWQHAWRRC-UHFFFAOYSA-N 446.507 3.619 0 1 IHAF Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4c3ncn4C)cc2)n1 203732071 NFDOFMKFLYRKFC-UHFFFAOYSA-N 425.492 3.919 0 1 IHAF in-vitro O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccc[nH]2)c1 224373216 YFXXKVZWKMJLQV-OAHLLOKOSA-N 432.402 3.799 0 1 IHAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@H](Nc1ccc(Br)cn1)C2 226064087 MDEZQOBXLBSOHL-XHSDSOJGSA-N 431.334 3.804 0 1 IHAF COc1cc(C)cc(-c2nn(C)cc2-c2cc(N3CCOCC3)nc(-c3cccnc3)n2)c1 299839458 RWPZNPPPSGADTK-UHFFFAOYSA-N 442.523 3.760 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(C(=N)N)cc3[nH]1)C(=O)OC2 586915186 HVDPJCUUQWMYJN-QCDXTXTGSA-N 434.496 3.662 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586921301 FSYCIDKQSOWWID-UHFFFAOYSA-N 440.546 3.997 0 1 IHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)cnc2[nH]1)c1c(Cl)cccc1Cl 586942366 DKOBQYDWCADFJL-UHFFFAOYSA-N 439.246 3.805 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1 586946529 LVUKVAKJGPSSIP-CYBMUJFWSA-N 443.422 3.845 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(C(C)(C)C)nc2[nH]1 586947174 XVWPRKLJQIFZTN-OAHLLOKOSA-N 428.558 3.688 0 1 IHAF CN(C)CCOc1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587018701 LHRIHEAKNNNPTO-UHFFFAOYSA-N 436.537 3.989 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)n3cc(Cl)cn3)[nH]c2c1 587082617 UDPYOGWWYBXZOG-GFCCVEGCSA-N 431.905 3.832 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2c(Br)ccnc2[nH]1 587180411 OKLXEMQFZZODRY-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(C(F)(F)F)cc2)CC(=O)c2cc(C)cc(N)c2O1 587382066 NBVKDAMNQDJTOZ-OAQYLSRUSA-N 435.398 3.979 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587414011 VAOXGLKMTLQBOF-WIOPSUGQSA-N 447.443 3.561 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1cccc(O)c1C(=O)c1c(O)cc(CO)cc12 587530458 VFBJGKFYHMYYMC-MHZLTWQESA-N 442.467 3.922 0 1 IHAF CC(=O)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC(C)=O 587600159 MLDONBVATGAPLM-QPPBQGQZSA-N 434.400 3.946 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587839028 FUPCPSXAZXBJNJ-ADLMAVQZSA-N 439.350 3.534 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C1=NN/C(=C/c2ccccc2)C(=O)N1 587866503 MAGQXSIXQCZKGP-LDADJPATSA-N 441.413 3.847 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2c(ccc(OC)c2OC)C[C@@H](C)N1C 962631090 IZYZZVVACWYIJG-PUAOIOHZSA-N 441.524 3.620 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cccnc1N)N2C(=O)OC(C)(C)C 962713180 UGKZAOKGWZRDOD-WZONZLPQSA-N 427.476 3.544 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@@H](C(=O)O)N1CCCC1)c1ccc(C)cc1 963603236 BRANHYGOXOZQED-JCWFFFCVSA-N 438.568 3.729 0 1 IHAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](OCc1ccc(Cl)cc1Cl)CC(=O)N2 1772570763 GTFVCAGVTWPZTB-ZDUSSCGKSA-N 444.282 3.754 0 1 IHAF CCOC(=O)c1c[nH]c2cc(Cl)cc(Cl)c2c1=Nc1cccc(S(N)(=O)=O)c1 1911576832 QZWDGSJQLWUXMW-UHFFFAOYSA-N 440.308 3.531 0 1 IHAF CCOc1ccc2nc(O)c([C@H](c3nnnn3Cc3ccco3)N3CCC[C@H](C)C3)cc2c1 8582686 LZHNMKDOHFOONY-KSFYIVLOSA-N 448.527 3.788 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4205268 VFTNGQJIZJUCOT-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)cnc1C(=O)O 13832807 SLKJCCXPVCHJER-UHFFFAOYSA-N 429.484 3.747 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@H](CCN)CC4)C(=O)NC2=O)c2ccccc21 13861109 VPGBMUFQHVRQOP-INIZCTEOSA-N 438.531 3.611 0 1 IHAF CCC(=O)OCC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(C)cc(C)n1)C(=O)O 72172210 VZBDBHKWCMDRDL-QFIPXVFZSA-N 434.492 3.865 0 1 IHAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC1CCCCC1 82081998 ZDFXLFDPLAQSNC-HXUWFJFHSA-N 427.501 3.521 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccccc2)ccc1-n1cnc(C)c1 82149734 YMAZXVWZNQULOZ-VGNXUAKHSA-N 430.508 3.858 0 1 IHAF Cc1c(C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cnn1-c1ccccc1 141409911 AYVMPDKZGFDEKT-UHFFFAOYSA-N 439.519 3.986 0 1 IHAF COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC1CC1 253639514 ZGFXSRVXZARDSQ-XDNAFOTISA-N 425.310 3.811 0 1 IHAF Cc1nn(C2CC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O 261191423 ZHPOSNUANCLXCO-IBGZPJMESA-N 433.903 3.984 0 1 IHAF O=C(OCC1CCN(C[C@@H]2CC[C@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299822697 BDEZLCMWCGXDMA-MOPGFXCFSA-N 440.540 3.794 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C(=O)OC)ncc3[nH]2)c1 587048789 AMFSZUKRNJKHGN-FPLPWBNLSA-N 441.875 3.788 0 1 IHAF O=C(COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)NC[C@H]1CCCO1 587514982 ZGEJCNAYONNSCS-HYBUGGRVSA-N 435.520 3.946 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532365 PUIPVGMJGKEXLP-YADARESESA-N 439.533 3.553 0 1 IHAF CCOc1ccc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1CN(C)C 962658571 DJQWOMNKSBJVKD-BVAGGSTKSA-N 433.552 3.883 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cnn(Cc3ccc(OC(F)(F)F)cc3)c1)NCC2 962938413 WGWOPHOXFKGCIH-OAQYLSRUSA-N 444.457 3.767 0 1 IHAF OC[C@@H]1CCCCN1c1nc2ccccc2c(=NCCc2ccccc2Br)[nH]1 1857535417 UZHAPFLANKDCBN-KRWDZBQOSA-N 441.373 3.820 0 1 IHAF O=C(N=c1cc[nH]cc1)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 1857563776 QPXPECLPSHNKBP-UHFFFAOYSA-N 425.292 3.989 0 1 IHAF COc1ccc(C(=O)N2CC(=O)Nc3cc(C(=O)Nc4ccccc4)ccc32)cc1OC 1857771843 HJTWLYWKSFALOH-UHFFFAOYSA-N 431.448 3.555 0 1 IHAF CC1=CC[C@@H]2C(C(C)C)=C(O)C(=O)O[C@]2(C)CCC(C)=C2OC(=O)[C@@H]3[C@@H]2[C@@H]1O[C@@]3(C)O 2356616624 ZYNQCKBOMKMPRM-MRBJHVFOSA-N 432.513 3.687 0 1 IHAF COc1ccc(OC)c(CN2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 13596188 DIOUQXXJBBBMQJ-HXUWFJFHSA-N 425.573 3.792 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215404 UBWNEKHESAUIPO-NMNUPHIUSA-N 429.561 3.836 0 1 IHAF CN(C)S(=O)(=O)N[C@@H](CCCCCC(=O)O)c1ncc(-c2ccc3ccccc3c2)[nH]1 35975452 NQPRKQZBLIIAFL-IBGZPJMESA-N 444.557 3.702 0 1 IHAF CC(C)=CCS[C@@H]1C=C(O)n2c(nc3c2C(=O)N(C)CN3C)N1Cc1ccccc1 40466430 QCTSLYOEMVXNKM-GOSISDBHSA-N 425.558 3.765 0 1 IHAF Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3)n2)n1C(C)C 40847768 WRNSLYRANAMPHH-UHFFFAOYSA-N 433.560 3.797 0 1 IHAF Cc1cc(NC(=O)c2cn3c(-c4ccc(Cl)cc4Cl)c(CN)c(C)nc3n2)n(C)n1 58592621 BVKYXWNXHBSXKO-UHFFFAOYSA-N 444.326 3.764 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 58598847 COOZCFOSTIFBTB-JTHBVZDNSA-N 444.915 3.642 0 1 IHAF c1cc(-c2sc(-c3ccc(C4=NCCN4)cc3)c3c2OCCO3)ccc1C1=NCCN1 66075674 VTJHSABXCRRJQJ-UHFFFAOYSA-N 430.533 3.553 0 1 IHAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C 82082570 ODMFUYWLOQTNRB-AEFFLSMTSA-N 435.977 3.855 0 1 IHAF Cc1cnc(N2CCN[C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1 84672327 FZGAROJHPFTZQK-NRFANRHFSA-N 426.524 3.784 0 1 IHAF CCNc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C(F)(F)F)c3)c2)n1 89469308 CYKXEPVKTPDJGD-QGZVFWFLSA-N 433.434 3.694 0 1 IHAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1 95664994 VHRXQFCVUUZWJJ-DGWZTRNLSA-N 444.506 3.612 0 1 IHAF O=C(O)c1cn(C2CC2)c2cc(-n3cc(CNc4ccc(F)cc4)nn3)c(F)cc2c1=O 98083589 FZJGVZYEGOMSMG-UHFFFAOYSA-N 437.406 3.506 0 1 IHAF C=CC(=O)Nc1ccc2ncnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1 103297796 YCZXSFVRCNXMRF-UHFFFAOYSA-N 446.492 3.694 0 1 IHAF C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc([S@](=N)(=O)C3CC3)cc2)ncc1Br 142714579 FTQAAMOHZPWVFX-KDHKCVMQSA-N 441.351 3.699 0 1 IHAF in-vitro O=C(Nc1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1)N1Cc2ccccc2C1 167480757 TVRNANGCIVQYAL-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF COc1ccc(Cl)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)c1 299820215 GHTAHTHJUXYHBF-UHFFFAOYSA-N 447.904 3.641 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2cc1Br 586998670 NZFIXBYZSJDWNT-UHFFFAOYSA-N 427.258 3.782 0 1 IHAF Fc1ccc(I)cc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1 587182915 QJMMDUNRAZANDD-UHFFFAOYSA-N 437.256 3.806 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587455846 QMKZEIPWBYTNTE-SAIJLIIMSA-N 430.412 3.609 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587580293 BWOQPYYMTDKVFA-ADSMNUKGSA-N 428.444 3.636 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCOCC3)ccc2N)N1 587770144 CKITUEUFVCLIEV-YEJXKQKISA-N 434.353 3.805 0 1 IHAF Cc1cccn2c(=O)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N(C)C)nc12 587796794 QHUXUSKATSSRBM-KPZWWZAWSA-N 445.336 3.594 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)n1cc(Br)cn1 587867067 RRYGTDVJQXUFHM-VIFPVBQESA-N 444.211 3.833 0 1 IHAF COc1ccc(N2C(=O)[C@@H]3NN=C(c4ccc(Cl)cc4)[C@@H]3[C@H]2c2cccc(F)c2)cn1 1857560030 KTZPZGHUJINSOX-KSEOMHKRSA-N 436.874 3.963 0 1 IHAF CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]2C=C[C@@H](O)[C@@]21C 2356414948 WDMZYMXHTUAMGR-KJACCGSNSA-N 446.584 3.846 0 1 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C 12509969 ZMYBKJCIHLGAGK-WNOPAQSVSA-N 426.520 3.890 0 3 IHAF CC[C@@H](c1nnnn1-c1ccc(OC)cc1)N1CCC(n2c(O)nc3ccccc32)CC1 95604357 PNPGDONJIOTFBI-FQEVSTJZSA-N 433.516 3.514 0 3 IHAF CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)CC1 103229720 FANAPCIIMCNEBU-UHFFFAOYSA-N 448.544 3.990 0 1 IHAF Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1cccc2nsnc12 8591438 MZUTVURVSVMBCX-UHFFFAOYSA-N 440.344 3.565 0 1 IHAF CCn1ncc2c(-c3ccc(F)cc3)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc21 28754682 QNVNEBULDMBZCP-AQRBRUGDSA-N 441.503 3.981 0 1 IHAF CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(C[C@@H](OC)c2scnc2C)CC1 27982617 RNDMKTLJKVINOC-LJQANCHMSA-N 445.585 3.590 0 1 IHAF O=C(CCNC(=O)C(F)(F)F)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 36216363 LBTODCUSAJWMJM-UHFFFAOYSA-N 447.501 3.795 0 1 IHAF CCCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)CC(C(=O)N2CCCCCC2)=C1C 199200563 KFNRGSOJWOOCLI-LJQANCHMSA-N 429.561 3.611 0 3 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccsc3)cc2[nH]1 136525123 LNLFKGDYGMJJPB-JOCHJYFZSA-N 434.477 3.652 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 43021570 FDJWOIWYNAKTKU-FYYLOGMGSA-N 428.916 3.936 0 1 IHAF O=C(O)CCCn1cc(-c2cc(CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144911718 CRPBSGWIDJDMNI-NRFANRHFSA-N 432.398 3.686 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccsc2)nc2sccn12 96906078 RDXXSQUAUHLMLX-UHFFFAOYSA-N 429.523 3.705 0 1 IHAF C[C@H](CCOC(=O)CC(=O)O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 238740500 WGRJMFWPPWQNFE-LDIWCKMVSA-N 426.550 3.869 0 1 IHAF COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c[nH]c2c1 144574517 FYAZVORYCMPSDL-UHFFFAOYSA-N 435.480 3.866 0 1 IHAF CC(C)N1CCC(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 299818541 AVMSOILXAYKHOD-UHFFFAOYSA-N 429.586 3.680 0 1 IHAF CN(C)C(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171455 OSMCISVYSRABAG-UHFFFAOYSA-N 438.484 3.872 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587556389 OISJWCFVKPOOHE-DYESRHJHSA-N 439.326 3.523 0 1 IHAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610935 YJSXYWIQRNBGNS-XNXHMXAWSA-N 444.505 3.807 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(Cl)c[nH]c-2n1 587141902 YUBMSFFEYZJTCW-LBPRGKRZSA-N 432.308 3.816 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](O)SCC(=O)O)N1 587842802 GNEMEUSITAASAN-ZBJVWZGCSA-N 440.334 3.502 0 1 IHAF Cc1cccc(NC(=O)CN2C(=O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)c1 587397527 BPUZCPFDGZKUDJ-AREMUKBSSA-N 441.487 3.732 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587769753 QALPBIXQGKWXDA-VWVPQACVSA-N 430.321 3.753 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCO4)C[C@H]2CCCC[C@@H]21 586961948 ULOYDBRUORZSMY-CCKFTAQKSA-N 425.510 3.986 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCCN2CCOCC2)N1 587775253 RQUASOBUHJXGJK-IVZQSRNASA-N 449.364 3.923 0 1 IHAF CCOC(=O)C[C@@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963470762 MCMMAAJZOXOXLR-KKSFZXQISA-N 438.307 3.803 0 1 IHAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1 1772581062 GGRVRRFOVWKWMD-HDICACEKSA-N 447.930 3.929 0 1 IHAF COc1ccc(-c2ccc3ncnc(Nc4ccc(C(=O)N5CCOCC5)cc4)c3c2)cn1 1772653814 AYJPGHOCGLJMLV-UHFFFAOYSA-N 441.491 3.916 0 1 IHAF COc1ccc(C(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)cc1OC1CCN(C(C)C)CC1 12304265 COEMKDBQALGOAK-QHCPKHFHSA-N 442.604 3.988 0 3 IHAF N[C@H]1C[C@H](F)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706499 FVRMTRYCXIUJEB-RYUDHWBXSA-N 433.459 3.611 0 1 IHAF CNc1nc(Nc2cc(F)c(CN3CCOCC3)cc2OCCF)ncc1C(F)(F)F 205928606 KFOMNDCKGCIERM-UHFFFAOYSA-N 447.408 3.600 0 1 IHAF CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O 2934162 JNUHJRKIOKTZCN-NRFANRHFSA-N 441.959 3.810 0 1 IHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(CC(C)C)CC(C)C)c21 3662145 YBXMUFPJEVQQLD-UHFFFAOYSA-N 431.396 3.661 0 1 IHAF O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cccc2ccccc12 4206572 RSSLJYOIJFEOBY-FYYLOGMGSA-N 438.911 3.710 0 1 IHAF C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CC[C@@H]3C(=C[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@@]1(C)O)[C@H]2C 2356332990 LJSWNKCFSXCFOR-KLKBQJBVSA-N 427.629 3.973 0 1 IHAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2cc(Cl)ccc2s1 103246269 WRWQRALQTKIPSN-UHFFFAOYSA-N 429.914 3.923 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@H](C2)N(CC2CC2)CC[C@]314 101351322 STZRRWTYBOLMHZ-DQTXXJETSA-N 430.548 3.948 0 1 IHAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)C1=O 64512728 QLEGEHLCGYEGPB-HXUWFJFHSA-N 443.372 3.859 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN(C)Cc2ccccc2)cc1 2356300219 FEDWMPUZRXKVCY-VDKIKQQVSA-N 434.584 3.853 0 1 IHAF CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(C(C)(C)O)nc3)cc2[nH]1 38239885 DCQDWORRDTVBGL-UHFFFAOYSA-N 435.463 3.590 0 1 IHAF CCCOc1cccc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)C)c3)[C@H]2O)c1 71296951 GNBXYKBHOVNHLC-VJTSUQJLSA-N 445.625 3.705 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32 148956200 MWZXYPPIOWWIFA-GFDZCGOLSA-N 432.557 3.589 0 1 IHAF Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3CC[C@H](O)[C@H](N)C3)n2)c1F 140660182 BUHFIGHCARUNTG-ZVGUJKQYSA-N 438.478 3.938 0 1 IHAF O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc3nccnc3cn1)CC2 96173206 AIDAWRFKCJZKLP-UHFFFAOYSA-N 426.524 3.915 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccccn3)C2)cn1 253677906 NPXTWLXCVUMFMN-BGYRXZFFSA-N 425.492 3.746 0 1 IHAF COc1ccc(Cn2cc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nn2)cc1 587582127 OLTJKTWAKGLNPV-RCZVLFRGSA-N 443.459 3.918 0 1 IHAF CC1CCC(NS(=O)(=O)Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CC1 586953606 WHBJXESNVBXXOG-UHFFFAOYSA-N 426.411 3.610 0 1 IHAF COC(=O)Cc1cc(OC)n(Cc2nc3ccccc3n2Cc2cccc(F)c2)c1OC 587945029 IKHYLMCSGRNTLU-UHFFFAOYSA-N 437.471 3.806 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797057 LPEIOGLYTITDBF-HKMRUAMVSA-N 444.341 3.860 0 1 IHAF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCN1CCOCC1 587519038 UEDKWWKHAOKJOO-XMMPIXPASA-N 437.536 3.992 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(Cl)cnc5[nH]4)nc3n2)cn1 587127883 CMQRHXRKLPYXJW-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF CCOc1ccc(-c2nn(C(=S)NCCCOC)c(=O)c3ccccc23)cc1OCC 587671301 QHRUYWNMWQFAAP-UHFFFAOYSA-N 441.553 3.620 0 1 IHAF CCOC(=O)Cc1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962634547 KGIJRJXGOWLMMF-IIBYNOLFSA-N 437.414 3.553 0 1 IHAF N[C@@H]1C[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)c(F)cc21 963170529 AXGSVLPQYCAWES-HBUWYVDXSA-N 432.776 3.883 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccncc2)C4)c1 1772633850 ILSYFCKYTQHQHE-SFHVURJKSA-N 432.549 3.557 0 1 IHAF COc1ccc2c(CN3CCN(C)CC3)cn(S(=O)(=O)c3ccc(C(C)C)cc3)c2c1 1772634940 FSPVKGBRVGTTAB-UHFFFAOYSA-N 441.597 3.758 0 1 IHAF Fc1ccc(-c2nc([C@@H]3[C@H]4CN(CCc5ccccc5)C[C@H]43)n(-c3ncccn3)n2)cc1 1772619307 LEIUOWQFNJEWAI-ZBYYUNFXSA-N 426.499 3.751 0 1 IHAF O=C(NN1C(=O)CCS[C@@H]1c1ccccc1)c1c[nH]c2c(C(F)(F)F)cccc2c1=O 1772615706 SUXQDJJENNETEQ-HXUWFJFHSA-N 447.438 3.856 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C(=O)C(C)C 169331629 QGYQHGWHZCMPIT-YVSFHVDLSA-N 441.309 3.583 0 1 IHAF COc1ccc(CCNC(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc1OC 167584136 VWHAMLOFQJOJDR-UHFFFAOYSA-N 446.507 3.619 0 1 IHAF CC(=O)Nc1ncc(CN2CC[C@@]3(CCN(c4cc(C)ncc4C(F)(F)F)C3)C2)s1 1857603509 XJEQMSMNZTUSRS-LJQANCHMSA-N 439.507 3.926 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)C3CCCCC3)c21 2928079 NJGQULBECLNMPJ-UHFFFAOYSA-N 429.380 3.701 0 1 IHAF CCCCN(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793725 ZUFOZJFVKOPZEW-JWQCQUIFSA-N 446.595 3.937 0 1 IHAF Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F 13474054 PLQZURZWZWZNAM-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]2C1)c1cccnc1 25197654 JTYGXDDMFDNPBO-GCJKJVERSA-N 442.475 3.604 0 1 IHAF biogenic O=S(=O)(c1ccc(N2CCCCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1 26662049 NDCLONDFODEGGB-UHFFFAOYSA-N 442.560 3.973 0 1 IHAF CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3N2C1 45353116 AUSHWDXCHHJSSL-UHFFFAOYSA-N 437.443 3.947 0 1 IHAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66148476 OXIXSNXQOJMFHN-SEPFQZFQSA-N 443.385 3.994 0 1 IHAF NCc1cccc(-c2ccc3nc(-c4ccccc4)n(CC(=O)NCC4CC4)c(=O)c3c2)c1 71340916 RXLUWJRFPCJDJN-UHFFFAOYSA-N 438.531 3.715 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c[nH]nc1-c1ccc(Cl)cc1Cl 73140686 VSHXFUUPWUZKQO-UHFFFAOYSA-N 436.295 3.964 0 1 IHAF COc1cc2nc(NCCCn3ccnc3)nc(NCCc3ccc(O)cc3)c2cc1OC 82128422 ANBJDCPQZBUPHM-UHFFFAOYSA-N 448.527 3.706 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1 84669373 TWZMXULIICKEJC-QFIPXVFZSA-N 447.535 3.787 0 1 IHAF O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1cccs1 95579554 GXJGVXJVSZWVLE-IBGZPJMESA-N 428.579 3.847 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95877052 RPTGGNGSRVNLFR-DSNGMDLFSA-N 434.584 3.625 0 1 IHAF COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3csc(O)n3)cc2)CC1 98085133 NSLRFWQALXHNHX-UHFFFAOYSA-N 447.564 3.832 0 1 IHAF Cc1onc(-c2ccc(Cl)cn2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 142010262 NIRVMUZGMXCWKU-UHFFFAOYSA-N 428.876 3.581 0 1 IHAF COCCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1 200069283 VVVJNMJJMCMCLZ-UHFFFAOYSA-N 449.536 3.701 0 1 IHAF O=C(c1cc(Cl)ccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2 473162717 JLGMMPSPWIPBJA-SKDZVZGDSA-N 427.867 3.527 0 1 IHAF O=S(=O)(c1ccc(Cl)c(-c2nc3c(F)cnc(Br)c3[nH]2)c1)N1CCC1 586955358 GZDUBJGSDANZFO-UHFFFAOYSA-N 445.701 3.574 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2c1 586982492 KZOIMJLYQABBIX-UHFFFAOYSA-N 436.331 3.883 0 1 IHAF CCOC(=O)N1CCN([C@@H](C)[C@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415115 XDCNIAQVYBQFAJ-HJPURHCSSA-N 443.569 3.662 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cccc(I)c12 587508452 VZMIUKSRARMWJU-HXUWFJFHSA-N 445.256 3.983 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587714536 AEYGZISOHRCSJH-MGNBDDOMSA-N 430.268 3.807 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCCN2CCOCC2)N1 587774908 QMOGLRLTUGMKAX-IVZQSRNASA-N 449.364 3.923 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccco2)([C@@H](O)c2ccco2)N1 962925224 QEQHHYHEMNIDNV-GRYUFTJMSA-N 447.443 3.947 0 1 IHAF CCOC(=O)C1(c2ccc3c(c2)nc2n3CCN[C@H]2Cc2ccc(C(=N)N)cc2)CCCC1 1772592308 ILVLGGOEARRHPX-NRFANRHFSA-N 445.567 3.582 0 1 IHAF Cc1ncccc1C(=O)Nc1cn2nc(-c3cn(C)nc3-c3ccc(F)cc3)ccc2n1 1772601771 XIUOSXDCHZEABR-UHFFFAOYSA-N 427.443 3.892 0 1 IHAF CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857585992 PZNIQGLCFGPNCA-UHFFFAOYSA-N 427.508 3.794 0 1 IHAF Cn1c(CN2CCCC2)cc2cc3c(cc21)SCCc1c-3nc(O)c(C(=O)O)c1O 1857760404 COZNKWFOPOJYQY-UHFFFAOYSA-N 425.510 3.594 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12)c1cccs1 2356316425 IYEKBYSBTFZQMJ-RBBKRZOGSA-N 443.528 3.884 0 1 IHAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O 2356401125 UDHWNQLFPSBGMZ-ULILFSHNSA-N 441.568 3.844 0 1 IHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95599077 KAXZEBVECRSAJC-NLFFAJNJSA-N 426.557 3.815 0 3 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1 13476855 GXZXQTARIHFJCZ-JOCHJYFZSA-N 427.460 3.846 0 1 IHAF in-vivo COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)CC(F)(F)F)CCC2)cc1 13681593 VBYMLLYILIUSCD-UHFFFAOYSA-N 448.441 3.748 0 1 IHAF CCOc1cc2cc(CO)c(CO)c(-c3cc(N)c(OC)c(OC)c3)c2cc1OCC 13756805 MHCDVXQKXSNQPC-UHFFFAOYSA-N 427.497 3.888 0 1 IHAF CC1(C)C=Cc2cc3c(cc2O1)c(C[C@@H]1NC(=O)C2=CCCN2C1=O)c1n3C=CC1(C)C 14658491 SGPFTTDYYHKZKM-SFHVURJKSA-N 429.520 3.745 0 1 IHAF O[C@@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]2[C@H]1OCc1ccccc1 15206194 IADVUVVIWYXFFK-LLINQDLYSA-N 430.541 3.835 0 1 IHAF Cc1c(Cl)nc(Nc2cccc(Cl)c2)c(=O)n1CC(=O)Nc1cccc(CN)c1 28362813 RZEGDBLZAUBTJR-UHFFFAOYSA-N 432.311 3.700 0 1 IHAF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc(C)c2)C1 82145515 OXGVUNRKOGUZMF-FPOVZHCZSA-N 449.599 3.771 0 1 IHAF COc1cc(N2CCC(O)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95554910 OGYCVHJRTUCKIS-UHFFFAOYSA-N 437.544 3.570 0 1 IHAF CCCCNC(=O)N1Cc2c(NC(=O)c3ccccc3)nn(C(=O)c3ccccc3)c2C1 95573739 IWPMPCFUGHLHGL-UHFFFAOYSA-N 431.496 3.649 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4n[nH]c(=O)n4C=N[C@@H]32)cc1 98085194 LMVJTSSBJHOWOT-LADGPHEKSA-N 435.487 3.968 0 1 IHAF COCCNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1 100942151 MELFLAYACWQVEH-WBANQOEISA-N 440.540 3.678 0 1 IHAF CC[C@H]1COC[C@H](C)N1c1nc2c(C(=O)N[C@H]3C[C@@H]4CCC[C@H](C3)N4C)cccc2o1 103266257 UIKMHGOYAXJLIA-VPAKFMSCSA-N 426.561 3.577 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)NCc1cccc(-c2ccoc2)c1 115036291 MFTRNVCPFYIOPY-UHFFFAOYSA-N 442.855 3.570 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119248859 AEDBOXCTQDATMF-VQOGBMTFSA-N 446.628 3.944 0 1 IHAF in-man O=C(Nc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1 195455156 ZYOHRUPNVHUMDI-RQSQLSILSA-N 449.414 3.512 0 1 IHAF Cc1cc(C)c(-c2n[nH]c(C(=O)N(C)C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 219037543 FJUULVZLLBBAFY-UHFFFAOYSA-N 441.535 3.815 0 1 IHAF C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C(=O)C3 255286656 ZBHXMNUVFBOPTI-MJNVIGLJSA-N 448.644 3.912 0 1 IHAF COc1ccc2c(C)c(CCc3nc4nc(Br)c[nH]c-4n3)c(=O)oc2c1C 586918766 SHVCXWOLOFRBHG-UHFFFAOYSA-N 429.274 3.584 0 1 IHAF CCOC(=O)C[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345609 GAWFAIJSWHTTJE-UTSGNWPNSA-N 444.455 3.781 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(CC(=O)Nc1cc(OC)c(Cl)cc1OC)[C@@H](C2)C3=O 587420638 IHCYKFIZXAZDIJ-WHEQGISXSA-N 431.872 3.901 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(Cc1nc(=NC(=O)c3ccccc3)s[nH]1)CC2=O 587495705 PZVRUQXUFQRMAZ-HSZRJFAPSA-N 437.521 3.837 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(OC)c3O)[nH]c2c1 587787877 ZQSLZBOWYNRUMQ-UHFFFAOYSA-N 425.466 3.754 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587848385 IFNQMOLBQCETQM-HXPMCKFVSA-N 426.351 3.931 0 1 IHAF C=CC(=O)N1CCC(Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653819869 VQWWGACGJBGLJD-UHFFFAOYSA-N 443.507 3.671 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ncc(Br)cc3F)N12 962644349 QSUQHXZJVDKKOE-FXAWDEMLSA-N 430.277 3.719 0 1 IHAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1 962646090 WEHSUDVUOJSWFA-QPJICYPMSA-N 449.425 3.925 0 1 IHAF Cc1cc(C)c([C@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C)c1 962701412 QWGZNCOMORRBRN-OXJNMPFZSA-N 425.378 3.697 0 1 IHAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@]23CCCN2C[C@@H](F)C3)cc1F 1772583289 CYADIXZUNKDWSB-APPDUMDISA-N 448.948 3.725 0 1 IHAF COC(=O)CCCCCCC(=O)Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1 1772635586 HJTHAPCSXZJFFI-UHFFFAOYSA-N 443.548 3.700 0 1 IHAF COc1ccc(Cc2cn(C)c3ccccc23)cc1C(=O)NS(=O)(=O)c1ccccc1 1857543401 RTUMGYGHSJQLPQ-UHFFFAOYSA-N 434.517 3.896 0 1 IHAF Cc1cc(F)ccc1Nc1nn(C2CC2)c2ccc(S(=O)(=O)N3CCC(O)CC3)cc12 1911582595 SNXJKQUGNJPVFT-UHFFFAOYSA-N 444.532 3.708 0 1 IHAF COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@@H](C)CCCO)c1-c1ccc(CN)cc1 2356356892 ODQCBUSVTKXLHX-HTAPYJJXSA-N 429.557 3.578 0 1 IHAF COCCn1nnnc1[C@H](c1ccccn1)N(CCc1ccccc1)Cc1cccs1 26439123 XCGUHXHQWPUCOL-QFIPXVFZSA-N 434.569 3.610 0 3 IHAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)nc2c1 13612133 KHJVRUYUSFNQOV-UHFFFAOYSA-N 426.885 3.783 0 1 IHAF COc1ccccc1N1CCN(CCCSc2nc(=O)c3c(C)c(C)sc3[nH]2)CC1 13761017 JVJGUZMHMWSYDT-UHFFFAOYSA-N 444.626 3.914 0 1 IHAF CC(=O)O[C@@H](CC(=O)C[C@H](OC(C)=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 15273933 GIBDVLIOZDTRGQ-IUCAKERBSA-N 436.930 3.940 0 1 IHAF biogenic O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc2ccccc2c1 26834598 KPWJGOHUMNAPRG-VWLOTQADSA-N 447.560 3.901 0 1 IHAF CCCN(CCC)Cc1cccc(OCCCNC2=NS(=O)(=O)c3cscc32)c1 29308805 QZAYREAMRDTCBS-UHFFFAOYSA-N 435.615 3.878 0 1 IHAF COc1cccc(-c2nc(CCOc3ccc(C[C@@]4(C(=O)O)CCCO4)cn3)c(C)o2)c1 34717813 MNVXKRKUKYAITA-XMMPIXPASA-N 438.480 3.851 0 1 IHAF Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N4C[C@H](C)N[C@H](C)C4)n3)cc2F)o1 43173783 ZWBDIKJEEUXNJX-GASCZTMLSA-N 444.532 3.777 0 1 IHAF c1cnc2c(c1)CC[C@@H]1CCCN(Cc3cn4c(N5CCN6CCC[C@@H]6C5)cccc4n3)[C@H]21 49066858 JQRMXKBXTJQYNI-AIUHUKMKSA-N 442.611 3.913 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(CCc4cc(F)ccc43)C2)n1C 64746304 JLHIRWIMDKSLJU-QFIPXVFZSA-N 427.549 3.990 0 1 IHAF COc1cc(-c2nnc3n2CCCN3C(=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1 66111533 UFQYZHJMQICZRT-UHFFFAOYSA-N 432.459 3.637 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 73224864 QLVPIBHXPCSQDU-TZMRYXNNSA-N 447.597 3.917 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccco3)co2)cc1 82068963 ZAOFZGNUPIAXCS-OAQYLSRUSA-N 429.476 3.901 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccsc1)[C@H](c1ccccc1)CN2 82208715 PWGINCQXRFACKN-SFHVURJKSA-N 436.562 3.808 0 1 IHAF COc1cc([C@@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H](C)[C@@H]2CO)cc(OC)c1OC 84154682 ICHSGFLKHDCFJL-WAQNEXLBSA-N 432.469 3.507 0 1 IHAF biogenic,in-vitro CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(F)c2c1=O 88345741 AJAMJRGAZVPANV-UHFFFAOYSA-N 444.470 3.864 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@@H]1C[C@@H]1C)CC2 95556090 CLVDOAYACKFXOJ-XCRHUMRWSA-N 439.508 3.508 0 1 IHAF COc1cccc(CN(CCCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 95589017 REMVIDDMNBYDJS-UHFFFAOYSA-N 449.555 3.842 0 1 IHAF O=C(c1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95796525 HSSRQQLXJHDWBD-PKTZIBPZSA-N 433.939 3.590 0 1 IHAF COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(Cl)cn2)s1 96908540 YHSWGJBFPYARJM-UHFFFAOYSA-N 435.918 3.578 0 1 IHAF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 96929268 JPRNSFJGDQASLM-RXVVDRJESA-N 441.597 3.714 0 1 IHAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCC[18F])CC2 101083658 QVRVXSZKCXFBTE-KPVNRNJOSA-N 443.550 3.929 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@H]1CCCN1CC2 113109403 FMUBCVKNNHRYOT-OAQYLSRUSA-N 445.498 3.530 0 1 IHAF CC(C)c1cccc([C@H]2C[C@@H](NC(=O)c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1 114340414 RGHDCEWWRDGKOC-BJKOFHAPSA-N 435.568 3.850 0 1 IHAF N[C@H]1CCCN(c2sncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 144038154 UOXLVUGEYRRGOI-LBPRGKRZSA-N 427.484 3.802 0 1 IHAF Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cccn2)cc1Cl)C3 299864712 RYMJKJWFZREYCD-HSZRJFAPSA-N 435.915 3.865 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1OC 586975249 KQUUUGIFRLQQGT-SFHVURJKSA-N 446.280 3.716 0 1 IHAF NS(=O)(=O)c1cccc2nc(COc3ccc4ccccc4c3Br)[nH]c12 586999772 BOARFBBPOAKINW-UHFFFAOYSA-N 432.299 3.705 0 1 IHAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587167259 JQXQRXSUPMBADE-UHFFFAOYSA-N 443.407 3.992 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(O)c1I)[C@@H](C2)C3=O 587427928 LXLXSWIOVJMFTO-BBATYDOGSA-N 438.217 3.503 0 1 IHAF O=C(COc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3)NC[C@H]1CCCO1 587509710 FCDJKYMSWURYAG-KOSHJBKYSA-N 435.520 3.946 0 1 IHAF CC(C)(C)n1ncc2c(O)nc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nc21 587657066 SABUFRDULMNMAJ-UHFFFAOYSA-N 448.433 3.931 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587701820 CZBNHMWKHJHFRL-XLFHBGCDSA-N 448.258 3.929 0 1 IHAF COc1ccc([C@@]2(CC3OCCO3)c3cc(OC)ccc3CCN2C(C)C)c(OC)c1 962089449 JHCICEOJNIWTQT-VWLOTQADSA-N 427.541 3.986 0 1 IHAF Cc1c(O)ccc2c1[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@H]1C1CCCC1)N[C@H](C(=O)O)C2 963492036 PBGKUCULURVPQO-MHPIHPPYSA-N 444.572 3.942 0 1 IHAF CN1CC[C@H](Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)C1 1857565383 PHWHRPFITUQXJP-SFHVURJKSA-N 438.576 3.989 0 1 IHAF Oc1cccc(N=c2[nH]c(Nc3ccc(N4CCOCC4)cc3)ncc2Br)c1 1857571818 MUBZELDSYNOION-UHFFFAOYSA-N 442.317 3.690 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356480077 NYHXCNKVSOIARD-CNAIUHSPSA-N 446.628 3.656 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]21C 2356484639 BSUPFYRQXCQGLJ-MTLDKPOHSA-N 446.628 3.656 0 1 IHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)no1 2722237 QLDCDVFJMSTHDM-UHFFFAOYSA-N 427.457 3.538 0 3 IHAF Cc1c(Cl)cccc1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 205230736 YRDVXQHMKYXHOV-IAQYHMDHSA-N 429.300 3.865 0 3 IHAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080740 LFXZIOOPHHWIRB-OTPBECDQSA-N 446.954 3.703 0 1 IHAF C[C@H](C(=O)NCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 8593492 XOJMZNUMJZREFQ-MRXNPFEDSA-N 445.972 3.957 0 1 IHAF c1ccc(-c2n[nH]cc2-c2ccnc(-c3ccc(OCCN4CCOCC4)cc3)c2)nc1 13684452 UJVHDGDGHUBCNG-UHFFFAOYSA-N 427.508 3.912 0 1 IHAF C[S@](=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 13782345 DNCAKXFLZHRVPT-MUUNZHRXSA-N 440.396 3.768 0 1 IHAF COc1cc(-c2c([C@@H]3OC(=O)[C@@H](C)[C@@H]3C)cc3c(c2OC)OCO3)cc(OC)c1OC 15210914 YGJWBZGKXSGXHD-SYTFOFBDSA-N 430.453 3.987 0 1 IHAF biogenic CC(C)CC(=O)NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1 28714008 VDAPAJIEYQOEAB-UHFFFAOYSA-N 446.039 3.860 0 1 IHAF CC(=O)NCc1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40487425 MEJOLWFQFOZGKV-JQTSXJCQSA-N 448.306 3.920 0 1 IHAF NCCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl 58548086 ASYAYEKJHOIEME-UHFFFAOYSA-N 440.769 3.601 0 1 IHAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C(C)(C)C)cc(N3CCOCC3)nn12 64548478 GQJBSOLBRCGQEI-UHFFFAOYSA-N 445.560 3.774 0 1 IHAF O=C(N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCC[C@H](O)C1 73277476 WVPBYOYZSBHJLJ-QFBILLFUSA-N 436.339 3.755 0 1 IHAF COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)CC(=O)c1cc(OC)c(OC)c(OC)c1-2 84604654 BMKZCZKACOCQEW-AWEZNQCLSA-N 439.386 3.694 0 1 IHAF CS(=O)(=O)Nc1cc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)ccc1Cl 114336299 UVIWSVMESNYYMT-KRWDZBQOSA-N 433.965 3.664 0 1 IHAF CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(Cc4ccccc4)CC3)c(F)cc2c1=O 169321729 UWSUZJJYVZMHAR-UHFFFAOYSA-N 449.526 3.974 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 169356323 QOSFZNMAGBGKDS-RDTXWAMCSA-N 443.931 3.900 0 1 IHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)c4cc[nH]c4)[C@@H]3C3CCCCC3)cc2)no1 169696615 LMXRRFJERDETGQ-UXHICEINSA-N 432.480 3.737 0 1 IHAF C[C@@H]1CCC[C@H]1N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O 223904509 GUOVWKGXVUWJQZ-WIBUTAKZSA-N 436.524 3.884 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@H]1C2 257631299 XTSSAALSNSPVIH-DCNYLISJSA-N 428.525 3.904 0 1 IHAF endogenous,in-man O=C1OCC2=C1[C@H](c1ccc(Cl)c(Cl)c1)c1cc3c(cc1N2CCO)OCCO3 299821046 FKUFBPVAAUHKSI-LJQANCHMSA-N 434.275 3.520 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(C(F)(Br)Br)nc2c1 587088989 VPDXZGDGVALOQE-UHFFFAOYSA-N 444.880 3.982 0 1 IHAF Cc1c(Br)cnc2[nH]c([C@H](C)n3ncc(I)c3C)nc12 587181723 AVLGWLGPAJVSHK-QMMMGPOBSA-N 446.090 3.748 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587185196 ZDAVQDGTCZKFFP-OAHLLOKOSA-N 449.292 3.516 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587761858 QNLDUFARPAZDCY-VZSAFFHGSA-N 441.341 3.990 0 1 IHAF Cn1ccc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)cc2)n1 653783616 CNSHDLBOTBCRRM-GMAHTHKFSA-N 429.524 3.518 0 1 IHAF O=C(O)CCCC[C@@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C(=O)O)Cc2cccc(F)c21 962902753 SUABKPXZSBLTTG-QKKBWIMNSA-N 443.368 3.870 0 1 IHAF C[C@@]1(Cn2ccc(C(F)(F)F)n2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962915731 BEROBXGCRGLXES-RXVVDRJESA-N 447.413 3.914 0 1 IHAF C[C@]1(Nc2ncc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772590142 UGCBWTSZNUXSMP-QRWLVFNGSA-N 443.433 3.501 0 1 IHAF COc1ccc(-c2cn3cc(C4=CCN(S(=O)(=O)C5CC5)CC4)ccc3n2)cc1OC 1857556631 VRILWKDSVMNNLJ-UHFFFAOYSA-N 439.537 3.600 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)C[C@@H]4C)cc3n2)cc1Cl 1857589598 PHWLBUALDPMUJX-AWEZNQCLSA-N 428.920 3.729 0 1 IHAF C[C@@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)[nH]c(=NCCO)nc21)c1ccccc1 1857656809 ZAZXISVLNYMWGS-AWEZNQCLSA-N 438.919 3.559 0 1 IHAF CN1C[C@H](NCc2cccc(Cl)c2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356299749 NXJOTALSWQVIJJ-RBBKRZOGSA-N 442.991 3.500 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCc3ccccc3)[C@H](O)[C@@H]2[C@H]1C 2356853500 RGVUEUBRGNTQMV-XJHKZTBYSA-N 428.617 3.652 0 1 IHAF CCN1CCN(CC(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 22932969 MUGLHSFGXZFMER-QFIPXVFZSA-N 435.568 3.538 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCOC 4152860 YRAMXMCIRUOPJM-GGAORHGYSA-N 426.513 3.729 0 1 IHAF CCCc1ccc(CNC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13491502 WXPLMRQBFSXQNM-UHFFFAOYSA-N 449.555 3.631 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)c2)c1 13584250 QXSLRTUWBUCMBW-SFJJLGKISA-N 444.487 3.514 0 1 IHAF COc1ccc2c(c1)C[C@@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]13)C2 26151448 NMXQLCMPKWCJFM-HLDZKYKGSA-N 426.553 3.915 0 1 IHAF O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2 28566838 WKPQYOAQIHLRRG-RCZVLFRGSA-N 439.987 3.899 0 1 IHAF CC1(C)C(=O)N(Cc2nc3ccccc3n2CCCCF)c2ccccc2S1(=O)=O 28824549 WKBKYSCEUCTGQD-UHFFFAOYSA-N 429.517 3.885 0 1 IHAF Cc1oc(-c2ccccc2)nc1CC(=O)N(C)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 29545308 CTMRDDSJASQOHX-IBGZPJMESA-N 435.505 3.750 0 1 IHAF Cc1nc(NCc2ccccc2)c2nc(-c3ccccc3)n(CCN3CCOCC3)c2n1 34121912 ZUKTYHOVEQVZPF-UHFFFAOYSA-N 428.540 3.746 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1CO[C@@H](C)CN1CCN(c2ncccn2)CC1 45387613 KTDHDMSKQGZSFD-SFHVURJKSA-N 439.535 3.951 0 1 IHAF COC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc(Br)nc2)cc1)n1cncn1 95558763 KLVDMBTYFVGHGX-QGZVFWFLSA-N 430.306 3.968 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4[nH]c5c(F)cccc5c4C[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 100660257 GKAYFPSXBGBKFN-YIBJGCDOSA-N 432.495 3.712 0 1 IHAF Cc1ccc(CN2CCN(CCCOc3ccc4c(O)c5nnnc-5oc4c3C)CC2)cc1 101256209 IZNBIAVMFAYFTE-UHFFFAOYSA-N 447.539 3.632 0 1 IHAF C[C@H](NC(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O 113662536 VQSOGOHFWKDUMT-LBPRGKRZSA-N 430.386 3.558 0 1 IHAF CSc1ccccc1CN1C(=O)c2ccccc2[C@]1(O)c1ccc2c(c1)NC(=O)CO2 116253512 UAZUXSFSGVRVKK-XMMPIXPASA-N 432.501 3.589 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](O)(CO)CO2 118937107 LAJZFNUUUUJYJR-UFPXLMGOSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CN1CCN(Cc2cccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)c2)CC1 142953584 VMLNYXQPWGCFAK-QHCPKHFHSA-N 448.640 3.688 0 1 IHAF CCN1CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3CCCOC)CC1 142963878 NWAWUOJNDHTFIB-UHFFFAOYSA-N 428.968 3.634 0 1 IHAF Cn1nnnc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1 149598567 YBONVDRNZRBMIK-UHFFFAOYSA-N 431.462 3.734 0 1 IHAF CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C(F)(F)F)c(OC[C@H]2CCCO2)n1 150227003 CBCSOQHQCIRMSH-CYBMUJFWSA-N 432.439 3.510 0 1 IHAF CCSc1nc(N2C[C@H]3[C@@H](C2)[C@@H]3C(=O)O)ccc1C(=O)NC12CC3CC(CC(C3)C1)C2 169322463 ZWQKOCPTLIZHSW-WPFXUQEUSA-N 441.597 3.659 0 1 IHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC(C)C)cc2)o1 169687271 MWWMDOGNYUXOPX-FCHUYYIVSA-N 449.507 3.614 0 1 IHAF CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@H](C)O)n2)cc1 169694344 KAAFPSZABFPQAX-JJPWZELDSA-N 428.356 3.589 0 1 IHAF c1cc2cc(-c3ccc(-c4cn5cc(C6=NCCN6)ccc5n4)cc3)[nH]c2cc1C1=NCCN1 299839417 RLSDZOFTEQQPGZ-UHFFFAOYSA-N 445.530 3.849 0 1 IHAF C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586936969 BTULNAZBPBGMEE-GFCCVEGCSA-N 438.538 3.613 0 1 IHAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 586940762 FOCYMSWXHBAWPW-KHPPLWFESA-N 433.537 3.793 0 1 IHAF CC1=C(c2ccc3nc(COc4ccc(Br)cc4C)[nH]c3c2)NNC(=O)C1 586980681 DJYSHLQQODSNSJ-UHFFFAOYSA-N 427.302 3.968 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987999 KGVWQINLUBGPIJ-OAQYLSRUSA-N 438.439 3.765 0 1 IHAF O=C(O)c1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107966 FUDKEIHEISIMCX-HNNXBMFYSA-N 439.415 3.806 0 1 IHAF CC(=O)N1CCN(c2ccc([C@@]3(C)CC(=O)c4cc(C)cc(N)c4O3)cc2Cl)CC1 587375778 OYGUFKVIFHYFMT-HSZRJFAPSA-N 427.932 3.780 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(F)cn3)c(=O)c3ccccc23)c(O)c1 587667372 KLGLRUTVGNPOFF-UHFFFAOYSA-N 432.455 3.838 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754380 JMVSCVBGVPHKPL-RMOPIQQPSA-N 427.358 3.982 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587765612 KPMCDOWHNMIZBM-RBZFPXEDSA-N 433.321 3.684 0 1 IHAF O=C1NC2=C([C@@H](c3ccccc3Cl)N1)[C@@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962924489 SIXSKELSBAMDED-WGGBDISSSA-N 441.890 3.765 0 1 IHAF COc1cc(/C=C/C(=O)Nc2cccc(OCC3CCNCC3)c2)cc(OC)c1OC 1857543716 PCGZNMJSDCEEQC-BQYQJAHWSA-N 426.513 3.743 0 1 IHAF CC(C)N1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1 1857629830 OQKZJISBGZLPGQ-BVAGGSTKSA-N 433.644 3.636 0 1 IHAF COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]3[C@@]2(C)CO)cc(OC)c1 2356429458 VOYRMMVMYIMTBW-RHEDTODXSA-N 447.528 3.761 0 1 IHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C 2356595318 BKWPGCSUOPJCKO-DKPOMEJDSA-N 449.591 3.987 0 1 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C 15935730 RJPZXNCZLFGYTO-YCMMZOLNSA-N 440.883 3.810 0 3 IHAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2487518 UDYODQOQCZTJPP-JOCHJYFZSA-N 439.556 3.686 0 1 IHAF C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1cccc(Br)c1)C(=O)O 13807367 WJETXDWIILBXCI-JXFKEZNVSA-N 449.349 3.637 0 1 IHAF CN1C(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)N(C)C(=O)[C@@H]1Cc1ccccc1 28467882 SSMVJXLQZNUTGZ-DQEYMECFSA-N 428.532 3.718 0 1 IHAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCC2CCCCC2)cs1 82074312 NEPFVMVKMOVCMV-LJQANCHMSA-N 429.586 3.717 0 1 IHAF C[C@@H]1CNc2c(NCc3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82228024 BXXZEAXWFHCMRW-CYBMUJFWSA-N 431.323 3.964 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)Cc3ccccc3)cc2)c1 100107053 RQXBFUCARDXXLJ-LNWKWYTESA-N 434.561 3.632 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC1CC1 100761639 ZGFXSRVXZARDSQ-BRSBDYLESA-N 425.310 3.811 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CC[C@@H]2CN(c3cnc4ccccc4n3)[C@@H]2C1 116828655 FNQOKYKRWVXCIL-OPAMFIHVSA-N 440.482 3.577 0 1 IHAF COc1ccc(CCN2[C@@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1OCCc1ccccc1 169351804 QCBXRMVDVAHCPR-DAHFPCKVSA-N 429.560 3.620 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O 299881124 NLGDYWOVMANABD-JEEBJRHZSA-N 428.916 3.860 0 1 IHAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCN(C[C@@H]1CCCCO1)C(=O)C3 586988904 ZJOZHDXCVVRMDI-HNNXBMFYSA-N 428.488 3.648 0 1 IHAF COC(=O)c1ccnc2[nH]c([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc12 587030410 DPTIFBSNNXVFGT-CEXMDJMXSA-N 429.527 3.871 0 1 IHAF CCCCOc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1Br 587260457 YERIUBNSDIYXOA-HNNXBMFYSA-N 431.334 3.846 0 1 IHAF CC(C)(C)[C@@]1(Cn2cc(C(=O)O)nn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342818 PVXHFWJZZIHZAB-XXBNENTESA-N 439.443 3.665 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1O[C@H](C)C(=O)O)[C@@H](C2)C3=O 587420468 XBSXBNHHRSUMBY-MZHDDHPNSA-N 433.254 3.798 0 1 IHAF COc1cc2c3c(c1)O[C@@](CN1CCC(C(F)(F)F)CC1)(c1c[nH]c(C=O)c1)[C@@H](C2)C3=O 587421401 KQCVRNLVDOIYLP-AVRDEDQJSA-N 448.441 3.753 0 1 IHAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438658 QMKOOTLFALBKEK-YPCDYVTLSA-N 435.520 3.657 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCC 587792687 CECWXZIFWVVXKG-KBARZSOFSA-N 444.341 3.860 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805541 HKJBADUBFWXGBS-YEJXKQKISA-N 434.305 3.807 0 1 IHAF COc1cc(C[C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc(OC)c1O 962674179 VUDLEUUABWBSOI-DQEYMECFSA-N 436.508 3.514 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962705173 JNUNHYFORSQRRB-QRWLVFNGSA-N 443.393 3.733 0 1 IHAF O=C1NC2=C([C@@H](c3ccccc3Cl)N1)[C@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962924494 SIXSKELSBAMDED-XTQVGHSUSA-N 441.890 3.765 0 1 IHAF Cn1ccc(C(=O)C[C@]2(C(F)F)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)n1 962949756 CXSFYPAPXKJSOD-FQEVSTJZSA-N 443.416 3.824 0 1 IHAF Cc1c(O)ccc2c1[C@@](Cn1c(=O)sc3ccccc31)(c1ccccc1)N[C@H](C(=O)O)C2 963549123 IZMBVTZWDCGMDA-AVRWGWEMSA-N 446.528 3.620 0 1 IHAF COc1cccc(-c2cc3c(c(OC[C@@H]4CCN(C)C4)c2)OCCN(C(=O)C2CC2)C3)c1 1772574443 KNOCUVABNXLVSX-GOSISDBHSA-N 436.552 3.824 0 1 IHAF CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc4ccc(OC)cc4[nH]3)sc2c1 1911583241 ODRHCWXHOFTRSF-UHFFFAOYSA-N 438.465 3.540 0 1 IHAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1 12479596 CZFBEZYDXZVRPL-FXAWDEMLSA-N 436.508 3.777 0 3 IHAF COc1cc(F)c(C(=O)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1 14945532 SDUVOQLCGBPUHH-UHFFFAOYSA-N 443.356 3.944 0 1 IHAF COc1cc(OC)c(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC 15271524 IMHDYMBDJDIPRX-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF biogenic,in-vitro CCCCOCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 15959186 PSYTVKXXXFABSL-ISKFKSNPSA-N 431.536 3.961 0 1 IHAF biogenic CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(SCc4cccc(F)c4)nnc3c2c1 34861181 QFCLTUKDWKQYGJ-UHFFFAOYSA-N 445.545 3.968 0 1 IHAF Cc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1 35998053 NRPRDBQSPPCJFD-GASCZTMLSA-N 438.391 3.745 0 1 IHAF CCCS(=O)(=O)N1CCC(c2c[nH]c3c(C(N)=O)cc(-c4ccccc4)cc23)CC1 71317809 ZJPQAWUONSYBKW-UHFFFAOYSA-N 425.554 3.853 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NCc3ccccc3)cnn2-c2ccccc2)cc1 73162314 SRQAUOYUAKGJIN-UHFFFAOYSA-N 446.532 3.912 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccco1 82142475 YIGRKWLMUQXRNS-KDURUIRLSA-N 444.576 3.734 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 85541780 IUKLSMSEHKDIIP-UQTVIMAPSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro COc1ccc(Nc2ncc(CNc3ccccn3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113154520 JPKKJTBCBSAXIO-UHFFFAOYSA-N 439.483 3.878 0 1 IHAF NC1(c2ccc(-c3nc4ccc(C(=O)NCCO)cn4c3-c3ccccc3)cc2)CCC1 113656290 NPOGSQHOERHPNH-UHFFFAOYSA-N 426.520 3.728 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 169346931 ZPUMGYOKBMEWHV-JXQFQVJHSA-N 447.560 3.806 0 1 IHAF CCS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1 202015408 SSJGHMNQFWOCAK-UHFFFAOYSA-N 441.538 3.629 0 1 IHAF CC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ncccn1 207740253 QPPBSEDUBCIIHY-QGZVFWFLSA-N 431.487 3.633 0 1 IHAF C[C@H](NC(=O)c1ccn[nH]1)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1 231378338 ZCRISYWMFJZIRW-YOEHRIQHSA-N 445.445 3.972 0 1 IHAF CC(C)(O)CCC[C@](C)(O)[C@H]1CC=C2C3=C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255266245 SPQADBMKWOFZEK-XWTZGSRKSA-N 448.644 3.624 0 1 IHAF C[C@@H](COc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O)c1ccccc1 377815841 ZWAHHAMQCNWRCR-LBPRGKRZSA-N 447.256 3.517 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586935842 JAQQIVHZIFDXOE-LPHOPBHVSA-N 447.586 3.676 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170010 HSWSIMDSAQXEET-UHFFFAOYSA-N 445.497 3.573 0 1 IHAF COC(=O)c1ccc2c(c1)NC(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348855 OKCCJNCCGYHCIJ-GBXCKJPGSA-N 433.391 3.524 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(OC)cc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587523384 IPOKXDFKPMRNBZ-RUZDIDTESA-N 438.476 3.576 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587737777 ZUJSESGJDRYXLR-BBATYDOGSA-N 430.314 3.550 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842676 WJFJCKJYZMMZHC-BCTVWOGZSA-N 433.730 3.513 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1nc(N)nc(-c2ccccn2)n1 587865922 PHJPULPLGBGJPI-UHFFFAOYSA-N 427.390 3.786 0 1 IHAF CCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C(=O)O 653825367 ALTDZADHHXVZPT-FQEVSTJZSA-N 438.590 3.552 0 1 IHAF COc1cc(C[C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc(OC)c1O 962674183 VUDLEUUABWBSOI-JWQCQUIFSA-N 436.508 3.514 0 1 IHAF COc1ccc([C@]2(Cc3ccncc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227042 MAISMANWDSSXSO-RSXGOPAZSA-N 425.488 3.724 0 1 IHAF CCOC(=O)CCC(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963630116 BPXRIDBESPVGRZ-PUAOIOHZSA-N 440.540 3.783 0 1 IHAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@H](c1ccco1)c1nnnn1C1CCCCC1 1857603750 XJXHTLAVMNVSFI-PZJWPPBQSA-N 434.500 3.628 0 1 IHAF COC(=O)N1CC[C@@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1 1857646077 WEXHZZJRIINMSI-SIXWZSSISA-N 442.387 3.593 0 1 IHAF COc1cc(/C=C\c2ccc3c(c2)c(C(=O)NCCC(=O)O)cn3C)cc(OC)c1OC 1857649531 YUZHKNDVJVUDGP-WAYWQWQTSA-N 438.480 3.579 0 1 IHAF Cc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2S(=O)(=O)NC(=O)c2cccs2)cc1 1857768929 UAPYWUGYPWPUFC-PMACEKPBSA-N 426.519 3.661 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCc3ccccc3)[C@H](O)[C@H]2[C@H]1C 2356853501 RGVUEUBRGNTQMV-YEWKCHJFSA-N 428.617 3.652 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 3827348 DBVSPUURNDDMFE-OZBXUNDUSA-N 440.543 3.602 0 1 IHAF O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 9678299 GORIGRYPXGEUPC-UHFFFAOYSA-N 431.464 3.552 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(Br)c(=O)cc1[C@@H](NC(C)=O)CC2 13826197 GJJXTGZSJUMRKU-INIZCTEOSA-N 448.313 3.626 0 1 IHAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(N)cc1)C2 29128217 JRONILRFTYPGNQ-HSZRJFAPSA-N 438.528 3.634 0 1 IHAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H]4CCCc5ccccc54)cc3)nc2c1 36410614 RAMODSQMZVBGSV-HXUWFJFHSA-N 446.532 3.685 0 1 IHAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCCc3ccccc3F)ncnc21 82180761 WXHFQRCHFZPQFH-UHFFFAOYSA-N 448.502 3.893 0 1 IHAF Cc1nc(N2CCC(O)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 84596148 BIQUSPAOXOOXCY-UHFFFAOYSA-N 426.904 3.570 0 1 IHAF CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 95616079 BMUGGYARYJXEJP-IZZNHLLZSA-N 442.471 3.949 0 1 IHAF COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCCCC2)C3)c1 95796556 PFMWKVKHLLGSFC-DQEYMECFSA-N 434.580 3.817 0 1 IHAF COCCn1c(=O)nc(-c2ccc(NCCN3CCCC3)cc2)c2oc3ccccc3c21 103135396 MPRXBQUUOYEXBV-UHFFFAOYSA-N 432.524 3.964 0 1 IHAF Cc1cc2c(c(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)NC2=O 103236934 FCMVBJKEDNUDAH-UHFFFAOYSA-N 443.868 3.520 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 118936866 AEDBOXCTQDATMF-DZJFFIEXSA-N 446.628 3.944 0 1 IHAF endogenous,in-man C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(O)c(F)c4)ncnc3cc2OC)CC1 141140183 KJUVEOBBFWJRAA-UHFFFAOYSA-N 438.459 3.783 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](NC(C)=O)CC2 202731953 POZVSLDMQOSFMI-DQEYMECFSA-N 442.625 3.726 0 1 IHAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2c1C(=O)CC(C)(C)C2 299810843 OUIGOTYAJPIPRP-JCNLHEQBSA-N 438.572 3.965 0 1 IHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1 299884653 UEVPACNHVUUVLW-JVQWATJOSA-N 443.496 3.807 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(F)c(F)c3[nH]2)c1 586951768 YUXAZJASFKSYQB-UHFFFAOYSA-N 428.258 3.711 0 1 IHAF N=C(N)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2c1 587140207 IUMGQHMBZUHSHO-UHFFFAOYSA-N 427.436 3.593 0 1 IHAF COC(=O)C1CN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)C1 587580052 BAMAJUBXALDRHB-XUZZJYLKSA-N 431.444 3.704 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587830205 CAMAHWUZBSPPOW-QETCGNRPSA-N 438.337 3.734 0 1 IHAF CCCCc1ccc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)c(Br)c1 587936017 JEFJFUBDPFYUBH-GFCCVEGCSA-N 426.263 3.637 0 1 IHAF O=C(O)c1csc2c1CCC[C@@]21N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962629942 GTCHBYHBJHIFJD-KDOFPFPSSA-N 427.400 3.524 0 1 IHAF CC(C)(C)c1cc(NC(=O)c2ccc(C(=O)NCCNC(=N)N)cc2)cc(C(C)(C)C)c1 1772641438 ZOSXQIWGUKNZBJ-UHFFFAOYSA-N 437.588 3.747 0 1 IHAF NCc1ccc(-c2nnc(SCC(=O)NC3CCCC3)n2CCc2ccccc2)cc1 1857548985 JSXUUWQRKRAHCR-UHFFFAOYSA-N 435.597 3.797 0 1 IHAF CC[C@@H](C)C1=N[C@](C(=O)NC=Cc2c[nH]c3cc(Br)ccc23)(C(C)C)NC1=O 2356520881 BYSHQQIXWYAENH-LRTDBIEQSA-N 445.361 3.987 0 1 IHAF C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356629000 OFTLXVIEADPQSP-QGYKHMAQSA-N 444.612 3.898 0 1 IHAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1 12479577 CWHNEDTYOHLOQI-QFBILLFUSA-N 428.529 3.719 0 3 IHAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@@]21CC(c2ccccc2)=NO1 13660481 IZEXTXPOVDCQLD-VWLOTQADSA-N 436.483 3.981 0 3 IHAF CSc1ccc(Cn2c(C)c(C(=O)NCc3ccc4c(c3)OCO4)sc2=O)cc1 61927822 BTWQXAOJNFFGNA-UHFFFAOYSA-N 428.535 3.647 0 3 IHAF COc1cc([C@H]2SCC(=O)N=C3C2=C(C)NN3c2ccccc2)cc(OC)c1OC 104014581 WESYTBPMYFCOLY-OAQYLSRUSA-N 425.510 3.724 0 3 IHAF COc1cccc(-c2cnn(C(C)(C)C(=O)NCc3ccccc3Br)c2)n1 205214988 AKYDUOANIKLYJY-UHFFFAOYSA-N 429.318 3.768 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046321 KWMUPCHGMSSWCP-PZJWPPBQSA-N 447.938 3.772 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4212474 CVOXNWWNRXJUFU-PKTZIBPZSA-N 431.577 3.548 0 1 IHAF CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)NCc3ccccc3Br)cc21 8609702 LUSVDBXEXXYYLD-GOSISDBHSA-N 428.330 3.714 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 58602701 FDJWOIWYNAKTKU-GMAHTHKFSA-N 428.916 3.936 0 1 IHAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21 64513562 VNARQPRRKFLRCA-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF O=C(OCCF)[C@H]1[C@@H](c2cccc(/C=C/I)c2)C[C@@H]2CC[C@H]1N2 73388454 MBCIBUXZJAIISR-UEBMMIFQSA-N 429.273 3.829 0 1 IHAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CC4CC4)ccc32)CC1 82155094 LAWMMCAFBSZWCM-UHFFFAOYSA-N 431.602 3.776 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210201 YDRXRYGVLKKKOQ-AZUAARDMSA-N 433.618 3.900 0 1 IHAF COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(Cc3ccc(F)cc3)n(C)c(=O)c12 84710044 BZGUZIKYAMYVPO-UHFFFAOYSA-N 449.457 3.741 0 1 IHAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877073 XNSBVUHLLQGYEX-JIMJEQGWSA-N 432.543 3.707 0 1 IHAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)Cc2ccccn2)[C@@H]1CO 95878818 KVGREMBJHWKQAV-UGIARPQZSA-N 431.511 3.831 0 1 IHAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c([125I])c(c34)C[C@H]2N(C)C1 100057228 OBCUQRYIGTWROI-YUPRZBKSSA-N 447.337 3.511 0 1 IHAF in-vitro COc1ccc(-n2c(SCC(=O)N3CCCC3)nc3c4ccccc4nc-3c2O)cc1 100705289 UCIIKOOBRVTYGH-UHFFFAOYSA-N 434.521 3.954 0 1 IHAF COC1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 103285384 BHGBMGVTLFZRCP-UHFFFAOYSA-N 429.480 3.991 0 1 IHAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186672 ALQQMBANBMLDRU-AOYPEHQESA-N 448.611 3.656 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)nc4=O)cc31)CNCCC2 115015644 FYGAEFKXIMJUIV-UHFFFAOYSA-N 439.441 3.841 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253186 BTSHHJQHTVNSLW-PEKDALSOSA-N 446.628 3.944 0 1 IHAF in-man Cc1nc([C@@H](C2CC2)N(C)C(=O)c2ccc(C3CC3)c(OCC3CCOCC3)n2)no1 149300273 ZTEZEJTZWANYBN-HXUWFJFHSA-N 426.517 3.679 0 1 IHAF C[C@@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 169317753 VDRFPLUIQRTPGT-MEVYOTHWSA-N 441.483 3.672 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 169621653 SRTGQBIWSBCVSM-SGEYVDHFSA-N 448.644 3.735 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC(=O)OCCO)no2)cc1C#N 198843463 OJDLWBVBHUAJAL-FQEVSTJZSA-N 448.479 3.768 0 1 IHAF CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)NC2COC2)C1 210722116 LJZLIJREHHHMIJ-UHFFFAOYSA-N 434.949 3.552 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3CF)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226072782 BUGLZMXPINWJGT-BBEJJTJUSA-N 442.800 3.790 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(CNc2cccc(Cl)c2)cc1 299806692 LGBFZKYXRAGZNO-KKFDQILXSA-N 447.922 3.650 0 1 IHAF O=C(c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1)N1CCC[C@H]1CO 473150176 LAIBEPAHNDUXQI-VIFPVBQESA-N 432.324 3.517 0 1 IHAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1 586939083 NAZHTSHXGQGYBR-SECBINFHSA-N 427.299 3.603 0 1 IHAF O=C1COc2cc3[nH]c(/C=C/c4cc(Br)c5c(c4)OCCO5)nc3cc2N1 587000561 HVIHBSLERGKREV-OWOJBTEDSA-N 428.242 3.598 0 1 IHAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2n1 587032096 RBTOPZFQMMCQSE-QVASGMJFSA-N 429.527 3.871 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(OC(F)(F)F)c2[nH]1 587120992 MVEKNWAIBPVIMD-UHFFFAOYSA-N 445.323 3.885 0 1 IHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnccc4[nH]2)cn3C2CC2)C1 587172523 HTJOQBLPMHATFW-CQSZACIVSA-N 432.503 3.731 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cnc(N4CCN(Cc5ccccc5)CC4)s1)[C@@H](C2)C3=O 587453090 PDOJOLBRTYMKNI-CYFREDJKSA-N 447.560 3.963 0 1 IHAF CC(=O)OC[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587552293 PTWXRBAJEHUWLN-DENIHFKCSA-N 425.824 3.861 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)/C=C\C(=O)O)cc2)N1 587745145 VGRCVCIPSIWNOD-ROAWPWIHSA-N 447.304 3.965 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cccc3nc(O)n(c13)CC[C@H]2N=O 587778956 PCWCWVNCIIBSPQ-MFLJVNEISA-N 445.292 3.960 0 1 IHAF COc1cc(OC)c(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc1OC 587868273 YKUZVAAJPNDGHK-UHFFFAOYSA-N 437.374 3.687 0 1 IHAF Cc1nn(-c2ccccc2)nc1CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 621477542 AMGOPGORZFOYEN-UHFFFAOYSA-N 444.461 3.522 0 1 IHAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(C=Cc3ccc(Cl)cc3)c(=O)n1C2 2356318492 ULZZBJARJCIEPL-MJGOQNOKSA-N 432.973 3.831 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@H]2[C@@H]1O 2356392816 QBAWJDHOOQDVJQ-PJUUGSQWSA-N 432.580 3.908 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@@]43CO)N2C1 2356752482 SUXOAOUIWWNLHR-BFTRWLTJSA-N 429.645 3.598 0 1 IHAF COc1ccc([C@H]2CC(c3cccc(OC)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61948876 ZZMKNPKZBXVRFI-HSZRJFAPSA-N 437.521 3.707 0 3 IHAF Cc1ccc2cc3cc(C(=O)NCCN4CCN(c5ccccc5F)CC4)oc3nc2c1 9677611 GTOCVIQPLHFMOE-UHFFFAOYSA-N 432.499 3.981 0 1 IHAF Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2 26493624 PQAHPKKBCMEGKW-LJQANCHMSA-N 427.570 3.883 0 1 IHAF COc1ccc(S(=O)(=O)n2c3c(c4cc(OC)ccc42)[C@@H](CN(C)C)CCC3)cc1 28105384 WIZPZSPDDVRVEJ-MRXNPFEDSA-N 428.554 3.877 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 43118343 UHVYQXVESKIWOH-NOZRDPDXSA-N 438.524 3.600 0 1 IHAF CC[C@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077743 RFLDYXNCROKBSH-AWEZNQCLSA-N 425.510 3.704 0 1 IHAF Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4cc(C)nc(N)n4)cc3)cc2)nc(N)n1 103245316 HQIGTSYWJONWMK-UHFFFAOYSA-N 441.499 3.787 0 1 IHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CNC(C)=O)c2c1C 118821910 YDHRAQDACYUEAV-JTQLQIEISA-N 432.477 3.572 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 224374335 IPGPICBCNNRQOJ-QGZVFWFLSA-N 444.413 3.866 0 1 IHAF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OC[C@@H]1CNCCO1 299826140 STEWQXVUQLSMEZ-HNNXBMFYSA-N 445.317 3.512 0 1 IHAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1O 587386113 IDZLWXHWQPIBAD-HNNXBMFYSA-N 439.249 3.993 0 1 IHAF COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587394322 UENXMHGXMOZUEF-VWLOTQADSA-N 449.507 3.545 0 1 IHAF COC(=O)[C@@H](C)[C@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417792 MCSFELSEALULRF-OUHCHERESA-N 431.282 3.910 0 1 IHAF Cc1cc(OCn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)ccc1Cl 587651402 SIPNHIMFWPHDBQ-UHFFFAOYSA-N 429.263 3.933 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711140 GFFOTMHFDBNRCG-XYZCENFISA-N 434.227 3.696 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587768266 TZKABQWZKRJKIO-JLCFBVMHSA-N 446.364 3.880 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587771926 GTHWRZUHPGMUKO-RYRVXXLASA-N 441.341 3.583 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793256 NBLIBGKIDYRURO-BUXKBTBVSA-N 432.330 3.670 0 1 IHAF Cc1cc(OCCn2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(C(C)C)cc1Cl 587942877 DSUWCSYNNGIKCD-AWEZNQCLSA-N 425.865 3.706 0 1 IHAF CCOC(=O)Cc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962634549 KGIJRJXGOWLMMF-KKSFZXQISA-N 437.414 3.553 0 1 IHAF Nc1c([C@]2(c3ccc4c(c3)OCO4)N[C@H](C(=O)O)Cc3cccc(F)c32)oc2ccccc12 962892512 GAGYQAODZINHBR-SSOJOUAXSA-N 446.434 3.774 0 1 IHAF Cc1cc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(C)c1OCC(=O)NC(C)(C)C 963031352 UBHBSUWSVBSKTL-HOYKHHGWSA-N 435.568 3.740 0 1 IHAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3F)[nH]c2c1 2356538781 QDIIZZIBGAYTCZ-XMSQKQJNSA-N 434.471 3.637 0 1 IHAF Cc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2c(C)noc2C)cc1 9837790 KOHBVCHRWPBFFJ-UHFFFAOYSA-N 447.944 3.765 0 3 IHAF CN(CCO)c1ccc2c3c(cccc13)C(=O)N(c1cccc(Br)c1)C2=O 43069948 XYCBCQLUDZLDBW-UHFFFAOYSA-N 425.282 3.831 0 1 IHAF COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3F)n2)c1 49109356 ZYLUUHBSGBPDTC-UHFFFAOYSA-N 432.379 3.852 0 1 IHAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)c2ccc(Cl)c(Cl)c2)CC1 64949470 HGVPENVIWXZAFS-UHFFFAOYSA-N 430.357 3.627 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCCNCC1 72176367 WARQBAZBLABDHF-NHCUHLMSSA-N 448.394 3.522 0 1 IHAF COc1cc(C2(C(=O)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O 73222568 AWHCEFVPPXQCPV-UHFFFAOYSA-N 430.570 3.712 0 1 IHAF CCN1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 82153459 WTAUAQFVQAAVID-SFTDATJTSA-N 434.536 3.698 0 1 IHAF CCN(c1cc2nn(-c3ccc(Cl)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O 96174182 ODJUHPMOQVYWAD-UHFFFAOYSA-N 446.960 3.702 0 1 IHAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@]5(C[C@@H]4[C@](C)(O)C(C)C)[C@@H](C2)N(C)CC[C@]315 100825041 DGCJDEPVSXDXCG-LHRXJCLTSA-N 427.585 3.547 0 1 IHAF CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(C)(=O)=O)(C3)C2 101102630 ALYTWLIPCNGVIJ-OZZCHCHLSA-N 425.978 3.606 0 1 IHAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1 142353052 NQXTZAPPGPUTRY-UIOOFZCWSA-N 449.620 3.850 0 1 IHAF CO[C@]12C=C[C@@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169371384 RGJHUVJQGAAZLK-RMIXPHLWSA-N 428.576 3.955 0 1 IHAF COCCN(C)[C@H]1Cc2ccc(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)cc2NC1=O 169704999 OLPKNPZTKHTEEO-NOXFTYBFSA-N 436.556 3.586 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nccc4[nH]ccc34)c2)c2cncnc21 221757884 TVMMAKILXHQNPW-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF NS(=O)(=O)c1ccc(CCc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)cc1 586929693 HALQEXKPOVJBGF-UHFFFAOYSA-N 448.264 3.777 0 1 IHAF O=C(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)Nc1ccc2nc(O)[nH]c2c1 586989679 OQIUBQLPJKTQDC-UHFFFAOYSA-N 436.427 3.915 0 1 IHAF CCC1=C(C)N[C@@H]2N(CCC[C@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1=O 587344546 GYQGFTJBRHYCAA-NQHRYMMQSA-N 436.483 3.865 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345417 FJONKGROJFNBBA-ISKFKSNPSA-N 444.455 3.926 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(Br)cccc1N1CCN(C)CC1)[C@@H](C2)C3=O 587412120 HKSIKPZYBHFVRD-NYHFZMIOSA-N 443.341 3.698 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](C)NC(=O)CCC(=O)O)CC2=O 587471932 XIXMZOGPMKENGB-OWJWWREXSA-N 425.481 3.575 0 1 IHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCNC(C)=O 587571840 MRCFNGWDRDTMJL-WIOPSUGQSA-N 449.459 3.619 0 1 IHAF Cc1ccc(COCc2c(Br)c(O)nc(=O)n2COCc2ccccc2)cc1 653843988 PZVYTGUXICZWOE-UHFFFAOYSA-N 445.313 3.911 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(=O)Nc1c(F)ccc(Cl)c12 963183052 SDCPHLVJXXIJBK-DYZYQPBXSA-N 449.187 3.946 0 1 IHAF Cc1ccc(-c2ccc(C(=O)N[C@@H](c3nc(C)c(CO)s3)[C@@H]3CCCCN3)[nH]2)cc1F 1772631071 JWCHVYUGZGKZBT-GHTZIAJQSA-N 442.560 4.000 0 1 IHAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(=O)NCCN)c2)c1 1857538283 GCEFLGIEEVXUCX-UHFFFAOYSA-N 431.602 3.771 0 1 IHAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H](OC(=O)O)[C@@]12O 2356725476 GLAUVLGEQMVOIA-CZSSMYDESA-N 446.540 3.915 0 1 IHAF COc1ccc(CCCNC(=O)[C@@H]2Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1 61896398 FRENBMSHERREJG-DEOSSOPVSA-N 445.519 3.768 0 3 IHAF COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@@H](c2ccc(OC)c(OC)c2)C1 5811242 UWKNAXVVWDCIIA-QGZVFWFLSA-N 430.453 3.775 0 1 IHAF COC(=O)CCCCCN1C(=O)N[C@H](CC2CC2)C(C(=O)OCc2ccccc2)=C1C 7992697 RGYWYKFZJVUVHX-HXUWFJFHSA-N 428.529 3.931 0 1 IHAF CN(C)CCCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 27327328 CIOGISAUHTYDKM-UHFFFAOYSA-N 430.339 3.644 0 1 IHAF CCN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccc(OC)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28756282 GXNXTMVZIZJJAG-CABCVRRESA-N 433.434 3.532 0 1 IHAF O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 38334743 WPBWKKIZKTUNIP-QHCPKHFHSA-N 427.504 3.976 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3cccc(Br)c3)c2=O)c1 43080084 QYFAOEMWUWWMBM-UHFFFAOYSA-N 442.313 3.552 0 1 IHAF CC(=O)OCCn1nc(-c2cccc(Br)c2)c2c(C(F)(F)F)cc(=O)[nH]c21 63539632 IXLOPQOCFOQEQN-UHFFFAOYSA-N 444.207 3.736 0 1 IHAF O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CCN[C@H](CO)C1 64526695 XETRMXLOEGTCKH-IBGZPJMESA-N 427.504 3.829 0 1 IHAF O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 66114281 LUONNTQEFAPZJL-ONEGZZNKSA-N 443.538 3.655 0 1 IHAF CC(C)[C@H]1C(=O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117117 OPEWMNDONAGISI-GCJKJVERSA-N 447.984 3.834 0 1 IHAF COc1ccc(C(=O)NC[C@H]2CN(c3cc(C)nc4ccc(OC)cc34)C(=O)O2)c(C)c1 72120034 SCHDEXVSZRFFAQ-SFHVURJKSA-N 435.480 3.624 0 1 IHAF CN1CCN(CCN2CCC3(N(C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 73198842 BUVBJYNPGBWJPU-QEYWNGHMSA-N 446.683 3.970 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82220783 JDKBKVMSCUGAAY-RWLZVEHOSA-N 448.563 3.951 0 1 IHAF CCc1nnc2c3ccccc3c(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)nn12 103239445 ZZCDAUBASWQGHG-UHFFFAOYSA-N 443.532 3.985 0 1 IHAF CC(=O)CCCC(C)(C)C(=O)CC/C(C)=C/CCC1=CC[C@@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O 136160622 VRCNIKFDZXTVPH-KNGBMAMSSA-N 448.556 3.683 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21 219676635 WUAHSMFJJJYZOF-UHFFFAOYSA-N 445.447 3.976 0 1 IHAF COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SC(NC(C)=O)=NN2C(C)=O)cc1 299826844 ODRWLHLGKCRXIZ-OAQYLSRUSA-N 435.509 3.549 0 1 IHAF COC(=O)C1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1 299850607 CBTFLIAXMGPMCZ-GOSISDBHSA-N 445.951 3.854 0 1 IHAF O=C(Nc1ccc(F)cc1)c1c(NCCO)cc(-c2cccc(Br)c2)oc1=O 473154386 GUAAWZOTBRJNGJ-UHFFFAOYSA-N 447.260 3.865 0 1 IHAF O=C1c2ccoc2CC[C@H]1Cc1nc2c(I)cnc(Cl)c2[nH]1 586909239 XANIHFYLMLAJAB-ZETCQYMHSA-N 427.629 3.797 0 1 IHAF CCOC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1 587101073 CAFYEQIMPYDAGO-QVKFZJNVSA-N 449.528 3.836 0 1 IHAF CNS(=O)(=O)c1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587370866 YKCDDNIWSYSICG-GMAHTHKFSA-N 441.480 3.714 0 1 IHAF COc1cc2c(cc1I)CC[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587385996 HDUDNTHCCPABGZ-LJQANCHMSA-N 435.261 3.997 0 1 IHAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2F)CC1 587556731 ZNMAPGXKXKKSPT-RDGATRHJSA-N 434.467 3.986 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582431 PPKYBQGHOYXKBX-ZJSXRUAMSA-N 436.464 3.860 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@](Cc2nc3ccccc3o2)(C(F)(F)F)N1 963222565 KYEFOXVCANOEOS-LAUBAEHRSA-N 427.382 3.975 0 1 IHAF Cc1c(O)ccc2c1[C@H](c1cc(Cl)ccc1N1C[C@H](C)O[C@H](C)C1)N[C@H](C(=O)O)C2 963506039 DSBKDPQCTFMKTH-JKIGWIOZSA-N 430.932 3.656 0 1 IHAF COc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCC4)CC3)c2)c1 1772585414 DTOUKIPSJJKZFU-UHFFFAOYSA-N 436.556 3.613 0 1 IHAF COc1ccc2c(c1)CC[C@@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(N)=O)C2=O 1857538174 HXYXAQPAPPYGSB-SFHVURJKSA-O 435.931 3.771 0 1 IHAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc([S@](=O)CC(=O)O)cc3)n(C)c2c1 1857597427 VBQXPKOVIPZVMB-JYCIKRDWSA-N 432.929 3.823 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(CO)C1=C2 2356444498 XTZQCANTSHHQLQ-DSNGMDLFSA-N 426.509 3.656 0 1 IHAF COC(=O)c1[nH]c(C(=O)OC)c2c1-c1c[nH]c3cccc(c13)[C@]21CN(C)c2ccccc21 2356808719 ZCTOGAWKQJAMHL-RUZDIDTESA-N 427.460 3.834 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4050884 LLXRMVQNNBKRGN-BBVWWWHTSA-N 444.531 3.897 0 1 IHAF O=C(NCCOCCO)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4206573 RSSLJYOIJFEOBY-GGAORHGYSA-N 438.911 3.710 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(C)cc3)c21 4758062 YUIAQPMRELHSAS-UHFFFAOYSA-N 437.359 3.535 0 1 IHAF O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529193 UHWBVAVSBQYTQW-QHCPKHFHSA-N 434.511 3.619 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ccc(-c3ccncc3)cc2)CC1 40937548 FRFFVTOKDNTDQC-UHFFFAOYSA-N 427.957 3.909 0 1 IHAF COc1ccc([C@@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cn1 45303002 ZCIKGBCJLICADP-SANMLTNESA-N 449.526 3.680 0 1 IHAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@]2(C)CCCN2)nn1 70463254 KJBYGJILTSKLAQ-VLIAUNLRSA-N 428.430 3.813 0 1 IHAF COC1CN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4OC(F)(F)F)nc23)C1 72108461 IFQQMOIAYOMMPI-UHFFFAOYSA-N 427.814 3.819 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccccc1 82133015 SRUHRDACZKSVQX-UHFFFAOYSA-N 440.588 3.895 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(F)cc2)cc1 100096758 YNRUWZHBZXHABW-FIDNPTQWSA-N 438.524 3.630 0 1 IHAF C[C@@](O)(COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302896 NBSLUXDUMZFLCA-OAQYLSRUSA-N 448.376 3.957 0 1 IHAF O=c1cc(-c2ccnc(NC3CCOCC3)c2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1 144796212 QCNKJXGMVHYABN-NRFANRHFSA-N 443.906 3.875 0 1 IHAF CSc1nn(-c2ccc(F)cc2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12 169706041 XBGSCJYECQTMMX-UHFFFAOYSA-N 425.577 3.761 0 1 IHAF CN(CCNCc1cn(Cc2ccccc2)nn1)CCNc1ccnc2cc(Cl)ccc12 299856204 CISYKYIHLHAMJJ-UHFFFAOYSA-N 449.990 3.662 0 1 IHAF O=C(C[C@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O)c1ccc(Br)cc1 473082044 FSFHDYCHVHUDER-QHCPKHFHSA-N 447.288 3.971 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cn(CC(=O)N3CCOCC3)c3ccccc13)CC2=O 587475132 MITGIPRJTYODTK-DEOSSOPVSA-N 448.519 3.865 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CN(Cc1ccccc1)C(=O)C21CC1 587582507 LQQVWSGCBJCOGE-RLWLMLJZSA-N 427.456 3.915 0 1 IHAF CCOC(=O)C1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587841299 MQOMJXXITQYVCU-MQJDWESPSA-N 448.288 3.911 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587946830 YOXFGDKZLMZYLR-MRXNPFEDSA-N 445.443 3.714 0 1 IHAF O=C(NC[C@H](Cc1ccc(F)cc1)N1CC[C@H](O)C1)C1(c2ccc(F)cc2)CCCC1 1857761186 GAWSNUHTGBEGOU-GOTSBHOMSA-N 428.523 3.571 0 1 IHAF COc1c(O)ccc(CCC(=O)C[C@@H](O)C[C@H](C)CCCO)c1-c1ccc(CN)cc1 2356356894 ODQCBUSVTKXLHX-VGSWGCGISA-N 429.557 3.578 0 1 IHAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356462714 BTXYRTCJOTWTPT-PLXFJCCSSA-N 432.495 3.963 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356625323 IWRHKMTUIIDCDO-WMLASWAISA-N 448.644 3.880 0 1 IHAF COc1c(O)c(Cc2cc[nH]c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO 2356834593 KCWNQRQMEJYKOM-UHFFFAOYSA-N 437.448 3.560 0 1 IHAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758444 IYGHGPSVTORNBX-NRFANRHFSA-N 437.540 3.603 0 1 IHAF O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccccc2F)CC1 2468087 PJYGATIMGMYUEW-UHFFFAOYSA-N 436.512 3.880 0 1 IHAF CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2C)c(=O)n3CC(C)C)C1 9830573 IBGNSVIRIASCCD-UHFFFAOYSA-N 445.972 3.736 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3cccc(C#N)c3)c2=O)cc1 25429258 PHRLLXYCMVCYMN-NQIIRXRSSA-N 425.488 3.655 0 1 IHAF biogenic CCC[C@H](NC(=O)C1(NC(=O)c2ccncc2)CCCCC1)C(=O)c1nc2ccccc2o1 34299345 QATWZHWLMNNJTD-IBGZPJMESA-N 448.523 3.823 0 1 IHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)cc1 34353656 JUMNXHYLVIXBOA-UHFFFAOYSA-N 440.912 3.807 0 1 IHAF CS(=O)(=O)NCCCNCc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 45202052 XCIGWXGRVUXJCX-UHFFFAOYSA-N 440.594 3.987 0 1 IHAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)[C@H]3O 72174358 OQECEDMGMJXABR-HWHZAUSRSA-N 442.552 3.908 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95873949 FXRYMTSBZMVEHX-ISJGIBHGSA-N 437.584 3.705 0 1 IHAF CCC#CNOOCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 101324256 JMGYKMDDDQTLPO-QFIPXVFZSA-N 438.480 3.582 0 1 IHAF COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCCCCN1CCN(C)CC1 103271042 AHRDYKBDKHZFOE-UHFFFAOYSA-N 438.524 3.581 0 1 IHAF CCCCCCOc1ccc2c(c1)-c1c(ccc3[nH]c(C(=O)O)cc(=O)c13)S2(=O)=O 169319960 UYLYTUSZOHYYFM-UHFFFAOYSA-N 427.478 3.999 0 1 IHAF CC(=O)COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 202091250 LYCKUXMBYDCHSH-AREMUKBSSA-N 444.462 3.606 0 1 IHAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)[C@@H](C)c1ccccc1 204960329 MLQXJNDTTQMAHA-SFHVURJKSA-N 430.570 3.706 0 1 IHAF CNc1ncc(-c2ccc(N3CCNCC3)cc2)cc1-c1cc(OC)c(OC)c(OC)c1 299837078 PHVIDGNOESEQKP-UHFFFAOYSA-N 434.540 3.893 0 1 IHAF CCOc1ccc(C)nc1C(=O)N1[C@H]2CC[C@H]1[C@@H](Nc1ccc(Br)cn1)C2 473170727 MDEZQOBXLBSOHL-JYJNAYRXSA-N 431.334 3.804 0 1 IHAF COc1cc(O)c2c(c1)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)c1cc(C)cc(O)c1C2=O 587404542 XRNSTKCIVJBMKO-RUZDIDTESA-N 431.444 3.759 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581405 HKGXMKJXCYZEPW-IATMXGELSA-N 445.471 3.699 0 1 IHAF COc1ccc(CNC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587582228 YYBBDOBVTFRDGA-RCZVLFRGSA-N 433.460 3.828 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCN1CCOCC1)c1ccccc1 587593072 IZZLSEYJENZESB-OZXSUGGESA-N 431.488 3.972 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587763194 XOMHVUQETYMTTJ-FQWGINHLSA-N 433.321 3.534 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCC 587797691 MYWZZUDPEZSRRZ-WVSMJXTDSA-N 444.341 3.860 0 1 IHAF COC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798825 ZNBBHWRTYQYKGY-GIPWTMENSA-N 438.293 3.772 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587848892 JFSVTGJMZTZCBM-BUXKBTBVSA-N 442.350 3.632 0 1 IHAF COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@]12NC1(CC1)Cc1ccc(Br)cc12 961616337 RQHGLERWVIEVBQ-NZQKXSOJSA-N 441.369 3.628 0 1 IHAF COC(=O)[C@H]1[C@H](C)CC[C@@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962634379 VKBQRXBJZGMMDO-JQXQUCSMSA-N 445.512 3.550 0 1 IHAF CC(C)c1nn(C)c2c1[C@@](C)(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)NCC2 962920145 QZPDNDIGURUDNM-HSZRJFAPSA-N 442.560 3.893 0 1 IHAF Cc1ccc(-n2cccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(C(F)(F)F)cn2)c1 1772583192 SSZNDFDJIFSTJO-HOTGVXAUSA-N 430.434 3.753 0 1 IHAF O=C(CCNCc1cnc[nH]1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 1857579063 VKTOAESKSQSPNW-UHFFFAOYSA-N 438.582 3.512 0 1 IHAF Cc1cc(Br)cc(S(=O)(=O)NC(=O)COc2ccc3ccccc3c2)c1 1857598173 OVXAINRWHSHPAS-UHFFFAOYSA-N 434.311 3.795 0 1 IHAF CCCC=C(C)[C@H](O)[C@@H]1C(=O)O[C@]2(C)[C@H](O)Cc3c(cnc(-c4ccccc4C)c3O)[C@@H]12 2356728610 PGFXNTBJNUFXCN-YTGWFXSZSA-N 437.536 3.802 0 1 IHAF COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CCO3)CC1 12450538 BDFRFWLJENEBNL-BJKOFHAPSA-N 448.563 3.596 0 1 IHAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)[C@H](C(F)F)[C@H]3[C@@H]3CCCN32)cc1 16051910 NZWWYNXVMVTCCT-SXYSDOLCSA-N 442.485 3.537 0 1 IHAF COc1ccc(-c2noc(CC(=O)NCCCN3CCC(Cc4ccccc4)CC3)n2)cc1 20921602 CBDNOEUOIBGPFW-UHFFFAOYSA-N 448.567 3.749 0 1 IHAF COc1c(C[C@H]2SC(=O)NC2=O)cccc1C(=O)NCc1ccc(C(F)(F)F)cc1 27618875 KVOBEHAICHPFEF-OAHLLOKOSA-N 438.427 3.538 0 1 IHAF Cc1ccccc1C(=O)c1csc(NCCCNS(=O)(=O)c2cccc(F)c2)n1 28462256 LKHBVVSNWUZLQS-UHFFFAOYSA-N 433.530 3.602 0 1 IHAF COc1cc(O)c2c(c1C)C(=O)OCCC/C(S)=N/[C@H](c1nc(C)no1)CSC2 29319660 CWGOACAMLGMXIK-ZDUSSCGKSA-N 437.543 3.654 0 1 IHAF CCOC(=O)Cc1[nH]c2cc(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 43077248 VFYSSUUTRNHPBV-UHFFFAOYSA-N 427.453 3.539 0 1 IHAF O=C(NCc1ccc(F)cc1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 45202845 ITCYWVKTRIMUJP-UHFFFAOYSA-N 425.895 3.526 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691275 CBWRNOSECAFSLQ-HMFYCAOWSA-N 433.593 3.641 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O 103178675 NOSIFDYGDPNTRE-RQMBKDMJSA-N 430.464 3.627 0 1 IHAF N#Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2c1 113515940 LZPYPWMVRFVWBG-UHFFFAOYSA-N 438.415 3.745 0 1 IHAF C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)[C@H](C)CN1 142969571 JCHKNLLUGJTBFB-LSDHHAIUSA-N 435.482 4.000 0 1 IHAF Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2F)c2c(N3CC(F)C3)ncnn12 169697406 LYHRWNCBSOHKEC-UHFFFAOYSA-N 449.387 3.816 0 1 IHAF COc1cc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2cn1 587092738 XMIZPCJJJVLIKR-UHFFFAOYSA-N 430.427 3.772 0 1 IHAF O=C1COc2cc3[nH]c(-c4sccc4NS(=O)(=O)c4ccc(F)cc4)nc3cc2N1 587170155 KILLWAGCMNDTGN-UHFFFAOYSA-N 444.469 3.562 0 1 IHAF CS(=O)(=O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587183125 UOZGKHZORQTRIB-UHFFFAOYSA-N 432.670 3.891 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(CS(=O)(=O)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587376559 PMOWWPQYDGFDRT-UNMCSNQZSA-N 426.421 3.508 0 1 IHAF CCOC(=O)c1nocc1[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437648 IKBOUXQXYUEUPH-OSPHWJPCSA-N 435.432 3.560 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590569 SRAQDGWGNOLJCK-PXDATVDWSA-N 445.427 3.912 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cnc(C)nc3C)c(=O)c3ccccc23)cc1OCC 587672386 UXULVVSGHUNMOC-UHFFFAOYSA-N 444.491 3.956 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)([C@@H]2CCCN(C)C2=O)N1 587763998 BHHOPAKROAHAOL-NZCGUCNHSA-N 432.337 3.629 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769249 NTHQPTIKMIFEBP-WHCBVINPSA-N 429.330 3.799 0 1 IHAF Cc1ccc([C@@]2(CN3CCNCC3)NC3(CC3)Cc3ccc(Br)cc32)cc1 961747099 FZYXKPWXSFQTEV-HSZRJFAPSA-N 426.402 3.585 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1cccc3cncn13)N(C(=O)c1ccccc1N)CC2 963152937 JLAWTQHWYCLLEJ-QHCPKHFHSA-N 428.492 3.722 0 1 IHAF COC(=O)c1cc(F)c2nonc2c1Nc1ccc(I)cc1F 1772597284 AKBOWKWLQVGVIX-UHFFFAOYSA-N 431.136 3.636 0 1 IHAF Cc1nc(-c2ccc(OCC[C@@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)cc2)no1 1857621000 PAOTUNRGDZBWKD-INIZCTEOSA-N 436.516 3.590 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]1[C@@H]2[C@]1(C)CC[C@@H]2C(C)(C)CCC[C@]23C[C@H]31 2356788710 CJGLVDUCESBWKA-QATYHAALSA-N 434.529 3.586 0 1 IHAF CSc1ccc(Cn2c(C)c(C(=O)NCc3ccc4c(c3)OCCO4)sc2=O)cc1 61926880 YSKDVRUJLPXDMU-UHFFFAOYSA-N 442.562 3.690 0 3 IHAF COc1ccc(NC(=O)[C@H]2C(c3ccc4c(c3)OCO4)=Nc3ccccc3N2C(C)=O)cc1 103118956 JJUSXWRRBZLTTC-XMMPIXPASA-N 443.459 3.919 0 3 IHAF Cc1nc(C2CCCC2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 15672513 MBVSYJOEAUZSEO-ZCNNSNEGSA-N 442.604 3.628 0 1 IHAF biogenic CCCO[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 28525163 RHHIHFNKCAJEAJ-JJKFDYOMSA-N 432.513 3.864 0 1 IHAF CCN(CC)C[C@H]1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21 29407145 AWNQBPUEPGODQB-LJQANCHMSA-N 435.572 3.817 0 1 IHAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-n3nc(C(F)(F)F)c4c3CCCC4)cc2C1 64436943 GMEREKBGVCTHBE-HNNXBMFYSA-N 427.492 3.565 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nccn4-5)CC3)cccc2n1 64553656 LHWYHPOPXMPQGV-UHFFFAOYSA-N 425.536 3.986 0 1 IHAF O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 82157812 KNPMWTOSNMJNEE-UHFFFAOYSA-N 432.508 3.945 0 1 IHAF Cc1ccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)cn1 95565588 FKFZYYXETUZMDD-HNNXBMFYSA-N 426.826 3.619 0 1 IHAF O=S(=O)(c1ccccc1)N1CCN([C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 95586084 VOWSCGMQSMSNLN-JOCHJYFZSA-N 445.947 3.970 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 95588120 CPUKLCWBGATLOH-JOGQASFZSA-N 439.596 3.634 0 1 IHAF CCCC[C@@H](C(=O)Nc1nccs1)n1c(C)cc(S(=O)(=O)C2CCCC2)cc1=O 95601745 OIODVNCVOJYFHH-KRWDZBQOSA-N 437.587 3.700 0 1 IHAF CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([C@@H]5CCCN5)CC4)cc3)cc2C1 96284381 OBWFOTDCVMCZMZ-VWLOTQADSA-N 446.595 3.879 0 1 IHAF COc1cccc(OC)c1OCCN[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 103221486 CPPNESLQAPIAFO-XMMPIXPASA-N 435.520 3.989 0 1 IHAF Oc1cc(Br)cc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 103256483 BXLSARMEZYQRDW-UHFFFAOYSA-N 427.258 3.743 0 1 IHAF Cc1ccnc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 116828380 MFTJXKAKQSSBCO-KDURUIRLSA-N 431.515 3.811 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2[C@H]1Cc1ccccc1 142566795 WPZBXZGOUNJUGW-JWQCQUIFSA-N 436.577 3.644 0 1 IHAF CC(C)(C)NC(=O)[C@@H](c1cncnc1)N(C(=O)c1cnc[nH]1)c1ccc(C(C)(C)C)cc1 145279453 QJQKIPGAULWYQK-HXUWFJFHSA-N 434.544 3.800 0 1 IHAF NC1=N[C@@](c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 220655068 LBZXMAYIHGTAKB-VNQQYTOKSA-N 435.784 3.877 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 299850454 SPOIYSFQOFYOFZ-QYYZLDCXSA-N 449.632 3.594 0 1 IHAF O=C([C@H]1CCCCN1C(=O)COc1ccccc1)N1Cc2ccc(OCC3CC3)cc2C1 299859064 VPHXMEXTUVXQKV-XMMPIXPASA-N 434.536 3.778 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnnc(O)c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587053989 BFNPRPGHQQBQNN-HNNXBMFYSA-N 446.294 3.930 0 1 IHAF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587175799 WHYRYCJXLYQXQS-CYBMUJFWSA-N 426.395 3.719 0 1 IHAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587190664 MLPCNOVNSVXLRJ-IBGZPJMESA-N 444.557 3.770 0 1 IHAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1OC 587386069 HTHQOTZXINPMRF-HNNXBMFYSA-N 439.249 3.906 0 1 IHAF CCOC(=O)[C@@]1(c2cc(F)ccc2OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569369 IAQOUXGTOLDUDR-RDPSFJRHSA-N 438.407 3.960 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1cnn(-c2ccccc2)c1 587580905 JTLYVPWVIICLOY-GBXCKJPGSA-N 428.400 3.520 0 1 IHAF COC(=O)c1cc(C=O)n2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cccc12 587588804 SJYVURUKHNNBAW-QPPBQGQZSA-N 443.411 3.947 0 1 IHAF COCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)c(F)cc34)CC2)CC1 1772654296 OCLIEDSOSAGNEM-JCNLHEQBSA-N 435.515 3.997 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccncc3)[C@@H](CCc3ccccc3)C2)cc1 1857534142 WKRQYUZVLRXQDM-QHCPKHFHSA-N 429.520 3.576 0 1 IHAF Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C 1857773870 RZMKVGLUNCALDS-UHFFFAOYSA-N 431.580 3.924 0 1 IHAF COC(=O)[C@@H]1CCC(=O)N1C(C)(C)C(=O)N[C@@H]1[C@H](C(C)C)CC[C@H](C)[C@@]12C=C(C)CC2 2356788867 CPLVHRQXFGNYGA-ISHVMLJFSA-N 432.605 3.842 0 1 IHAF C[C@@H]1ON(C)[C@H]2C[C@H]3c4[nH]c5cccc(-c6ccc7c(c6)OCO7)c5c4CCN3C(=O)[C@@H]12 199739530 JTVYUNVJFMXDHW-KCLZUUBMSA-N 431.492 3.643 0 3 IHAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCCCc1ccccc1 203472636 KAMLRGXZGXYCPA-QFQXNSOFSA-N 438.568 3.755 0 3 IHAF COC(=O)C1=C(c2cc(OC)c(OC)c(OC)c2)O[C@H](c2ccc(OC)c(OC)c2)C1 1616649 UWKNAXVVWDCIIA-KRWDZBQOSA-N 430.453 3.775 0 1 IHAF O=C(OC[C@@H](O)CO)c1nn(Cc2cc(Cl)c(Cl)cc2Cl)c2ccccc12 3629069 KIARKVMWQRUXRQ-NSHDSACASA-N 429.687 3.555 0 1 IHAF COc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc3c2)cc1 3938431 DTWUJBKFCQXSLJ-FQEVSTJZSA-N 434.496 3.909 0 1 IHAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2OC1=O 40392811 LOADVFFIHKSVTC-LJQANCHMSA-N 437.448 3.531 0 1 IHAF CC(C)OC(=O)[C@@H](C)NC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3 66128453 FIWCGCJGMFXLRE-IAGOWNOFSA-N 437.540 3.618 0 1 IHAF COc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)N(C)C)ccc42)CCCC3)n1 73166510 GSVOWTJCMCKAPM-UHFFFAOYSA-N 437.544 3.531 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1F 82150671 ZMDUNIJFVRJJGS-UHFFFAOYSA-N 426.467 3.843 0 1 IHAF COC(=O)C1=C(C(=O)OC)[C@]2(c3ccccc3)c3ccccc3C(=O)[C@@H]1N2C1CCCCC1 103014856 VXLDKAIUAGICGO-KCWPFWIISA-N 445.515 3.786 0 1 IHAF COP(=O)(OC)[C@H](C)OC(=O)COc1ccc(Br)cc1Br 103218301 UXYCBZBDXDXGHU-MRVPVSSYSA-N 446.028 3.966 0 1 IHAF COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2ccc(C(=O)O)nc2)c(OC)c1 143175341 RUGNMYGFDNCOGW-UHFFFAOYSA-N 446.419 3.785 0 1 IHAF OCCN(CCO)Cc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 145501315 IZFXFTFVZOLYPP-NRFANRHFSA-N 426.538 3.788 0 1 IHAF CC(=O)N1CCc2c(c(-c3cccc(Br)n3)nn2Cc2ccc(F)cc2F)C1 204900384 VMISIYAXYGXTLL-UHFFFAOYSA-N 447.283 3.939 0 1 IHAF Cc1cc(OCC2(C(=O)O)CCC2)ncc1-c1cnc(-c2ncc(C(F)(F)F)[nH]2)cn1 218561838 MITLEDSMBWCQEG-UHFFFAOYSA-N 433.390 3.890 0 1 IHAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1CC(=O)CC1=CCC[C@]23C[C@]12C(=O)O[C@H]3c1ccoc1 238744965 AJVSRVWATORRCY-JADLZALPSA-N 440.492 3.823 0 1 IHAF O=C(c1cccc(F)c1-n1ccnn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261164450 RNUWTSJVSRFNSZ-JLZZUVOBSA-N 447.392 3.502 0 1 IHAF Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncc(OCC(=O)O)cc5c4)n3c2)on1 299857929 FUOQAXHDFJIJOF-ZDUSSCGKSA-N 447.426 3.995 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4c(cc3[nH]2)OCO4)C[C@@H]2CCCC[C@@H]21 586962072 ULOYDBRUORZSMY-JVPBZIDWSA-N 425.510 3.986 0 1 IHAF Cc1nc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2cc1Br 587113339 PXMURPDFQNIJFV-UHFFFAOYSA-N 438.211 3.749 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc4c(I)n[nH]c4c1)[C@@H](C2)C3=O 587428712 QGGJZWJADKYGMM-YVEFUNNKSA-N 432.217 3.665 0 1 IHAF COCCOc1cc2c(cc1[C@H]1N[C@@H](C)Cc3ccc(F)c(Br)c31)OCO2 587836649 WYMIJDMPWYNVEH-PRWKNARSSA-N 438.293 3.966 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)COC1(C)C 962711827 NGFOZZMDBYZJQH-OAGGEKHMSA-N 428.451 3.745 0 1 IHAF CCOC(=O)CCC(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963630114 BPXRIDBESPVGRZ-LMKMVOKYSA-N 440.540 3.783 0 1 IHAF COc1cccc(N2CC(=O)N(c3cccc(SC)c3)[C@H](C(=O)NC3CCCC3)C2)c1 1772627597 YPXFJVYVTUYAET-QFIPXVFZSA-N 439.581 3.698 0 1 IHAF O=C1CSC(=O)N1c1nc(=Nc2cccc(Cl)c2)[nH]c(=Nc2cccc(Cl)c2)[nH]1 1857609991 SFWWEQSNPNWENH-UHFFFAOYSA-N 447.307 3.709 0 1 IHAF CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1 1857650420 VHRZLROQUWIXSC-UHFFFAOYSA-N 430.516 3.871 0 1 IHAF C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)c1 1857767111 VSWYVNAXNCHOSN-MRXNPFEDSA-N 431.536 3.958 0 1 IHAF COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCCc4ccccc4)[C@H]3C2=O)cc1OC 12479376 ULLFQSKPHBSPKL-RQTOMXEWSA-N 448.563 3.604 0 3 IHAF Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 19343839 TVTTUIXLOHKOCR-QFIPXVFZSA-N 440.592 3.962 0 3 IHAF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1 3311945 FSDOCPQWGDEXKE-SPLOXXLWSA-N 441.355 3.694 0 1 IHAF Cn1nc(C2=CCN(CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 26495823 MWMKLQFOQVUILF-QHCPKHFHSA-N 434.515 3.605 0 1 IHAF COc1cccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)N=C4O)cc32)c1 28883468 UTIVWGUNTRBKGY-WQRHYEAKSA-N 426.519 3.992 0 1 IHAF O=C(O)CCN1CCN(CCO[C@@H](c2ccccc2)c2cccc(C(F)(F)F)c2)CC1 29320960 NGKXQZJVSCMBTK-QFIPXVFZSA-N 436.474 3.904 0 1 IHAF C[C@H](CCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 45371283 QSBMDWLJXJISML-LJQANCHMSA-N 441.572 3.858 0 1 IHAF Cn1cc(-c2ccc(CN3C(=O)[C@@]4(CCN(CC(F)F)C4)c4ccccc43)c(F)c2)cn1 95585997 RZNQWDQABWGYIJ-XMMPIXPASA-N 440.469 3.982 0 1 IHAF Cc1nc(C(F)(F)F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12 103209583 IWIVAMOZIDHPGR-UHFFFAOYSA-N 426.207 3.559 0 1 IHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(N3CCCC3)cc2o1 103247698 MWVKLRSIDOXBSE-UHFFFAOYSA-N 429.528 3.860 0 1 IHAF in-vitro CS(=O)(=O)c1cccc(-c2csc3ncnc(Sc4nnc5ccccn45)c23)c1 114808982 YRJFQQJXZSSEKJ-UHFFFAOYSA-N 439.547 3.956 0 1 IHAF CC(=O)O[C@H]1C[C@@]23O[C@@]4(c5ccoc5)C[C@]2(C)[C@@H](C)C[C@@H](OC(C)=O)[C@@]3(CO4)[C@@]2(C)C[C@@H]12 238755537 LSJYCAIKQIVBMC-BZAWAORQSA-N 444.524 3.948 0 1 IHAF COc1nccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587141880 YFCYZLYKPMPYNK-HNNXBMFYSA-N 426.901 3.825 0 1 IHAF COC(=O)[C@]1(CCc2cc3c4c(cccc4n2)CC3)CN(C(=O)OC(C)(C)C)CCC1=O 587211401 DPJYHLIAXQNUTR-RUZDIDTESA-N 438.524 3.635 0 1 IHAF COC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587591835 FDUWZMWOXPISPI-QPPBQGQZSA-N 436.416 3.656 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587840176 KBZJLPHJLOTWOV-CWTRNNRKSA-N 441.366 3.650 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccc(N)c(Br)c1)(C(F)(F)F)NCC2 962929290 IPFSRJZZDPRCHW-GOSISDBHSA-N 442.279 3.685 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@](c1ccc(N)c(Br)c1)(C(F)(F)F)NCC2 962929292 IPFSRJZZDPRCHW-SFHVURJKSA-N 442.279 3.685 0 1 IHAF CC1=C([C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)Cn2ncnc2N1C 962950220 CLIPIGGKATXACU-FQEVSTJZSA-N 433.478 3.588 0 1 IHAF COc1cc(OC)c2c(c1)O[C@H](c1ccccc1)[C@]1(NCCc3nc4ccccn4c31)C2=O 962986476 UKYVODQOKQVVIS-CLJLJLNGSA-N 441.487 3.709 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@]2(C1)c1ccsc1CCN2Cc1cccnc1 963018559 WTYLTBPCFCAOSC-WZONZLPQSA-N 429.586 3.789 0 1 IHAF CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1c2ccccc2C[C@@H]1O 1772582512 QUZNNPZIZXECBG-UGKGYDQZSA-N 431.521 3.865 0 1 IHAF C[C@H](NC(=O)CC(=O)N(C)C)c1ccc(CN2CCc3cc(OCC4CC4)ccc3C2)cc1 1772637681 VRUGGVLENIOGAN-IBGZPJMESA-N 449.595 3.689 0 1 IHAF C[C@H](NC(=O)c1nnn(Cc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1 1857562791 GDQOBWBDYLBONK-NSHDSACASA-N 436.365 3.674 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356774682 BTSHHJQHTVNSLW-XIUYMNPRSA-N 446.628 3.944 0 1 IHAF CCOC(=O)c1cccn1[C@@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(OC)cc21 206035101 CHHJLOGHQKWIDF-FQEVSTJZSA-N 425.872 3.858 0 3 IHAF O=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1 3956253 VWYPLNZKMAOVGZ-UHFFFAOYSA-N 431.533 3.925 0 1 IHAF O=C(NC[C@H]1CCCO1)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071274 GYTFMODRJZETBR-VWPQPMDRSA-N 428.573 3.891 0 1 IHAF CC1(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)CCCCC1 12053630 OPPOMFSPXZRJGM-AREMUKBSSA-N 437.584 3.673 0 1 IHAF Cc1ccc(C[C@]2(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)CCC(=O)N2)cc1 12218449 CNGMBUJDDVOGDQ-HHHXNRCGSA-N 433.596 3.932 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2c([nH]1)CCCC2 13589874 OUJJMSXELFZLCE-JOCHJYFZSA-N 431.492 3.572 0 1 IHAF CN(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 13794112 DWFQDOFCYOGPNR-QHCPKHFHSA-N 428.584 3.804 0 1 IHAF O=C(Cc1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1 26567719 YLINKKARQGTOIA-UHFFFAOYSA-N 447.922 3.928 0 1 IHAF Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)[C@H](C)C3)c12 45285967 CPJGIRFFPLPFGW-CYBMUJFWSA-N 429.322 3.771 0 1 IHAF OCCN1CCN(C2=Nc3ccccc3CC=C2c2ccc(Br)cc2)CC1 53098909 MVTICSCMTOSVBE-UHFFFAOYSA-N 426.358 3.729 0 1 IHAF O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nccs1 72181085 IUGSVSMCSCKMLY-UHFFFAOYSA-N 449.355 3.947 0 1 IHAF CCN(C)C(=O)c1cnc(NCc2ccc(C)o2)nc1-c1cc(OC)c(OC)c(OC)c1 82144720 AISZCNVZWVSPHG-UHFFFAOYSA-N 440.500 3.775 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 95919055 SRTGQBIWSBCVSM-RXWDRLOESA-N 448.644 3.735 0 1 IHAF biogenic,in-vitro COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)CC1 100640428 BIFUGZDWTCNKGI-MHECFPHRSA-N 429.582 3.781 0 1 IHAF CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(CCc1ccccc1)[C@H]2C5 101038328 YNNFSTLAUJEYHI-OAHAWELDSA-N 433.548 3.792 0 1 IHAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc2ccccc2o1 101124004 PDQPKFKGQOJWGZ-OAHLLOKOSA-N 433.464 3.743 0 1 IHAF CC1(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)COC1 169697243 BXGMQIUZTIUQRE-PUZFROQSSA-N 428.573 3.696 0 1 IHAF COc1nc(-c2cc3cc(F)ccc3[nH]2)nc(=NCCc2ccc(OC(F)F)cc2)[nH]1 473179672 ZQKQVLMULNLAFI-UHFFFAOYSA-N 429.402 3.846 0 1 IHAF CC(C)(C)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2n1 586942664 OHWJNRBLMKCRKO-UHFFFAOYSA-N 429.365 3.558 0 1 IHAF CN(C)C(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586945370 HFLJHVYSMPDZEP-UHFFFAOYSA-N 446.579 3.533 0 1 IHAF NC(=O)c1cccc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c12 587007341 HUCYEKMJOXNNQZ-UHFFFAOYSA-N 439.269 3.860 0 1 IHAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4c(O)nc(S)nc4[nH]3)nc2n1 587114542 DTDFJRHHIAWJNY-UHFFFAOYSA-N 441.464 3.813 0 1 IHAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559066 VPYQGACJVBBYJJ-HYBUGGRVSA-N 438.407 3.960 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587764647 AMRXGBVSJGBWIT-QKVFXAPYSA-N 447.304 3.577 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587849741 NJMWBJOPYUBZAJ-HXPMCKFVSA-N 426.351 3.931 0 1 IHAF CCOC(=O)CC[C@@]1(c2ccc(SC)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962927931 FORWSLBAXFJQCW-DEOSSOPVSA-N 426.582 3.843 0 1 IHAF CC1=C([C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)Cn2ncnc2N1C 962950224 CLIPIGGKATXACU-HXUWFJFHSA-N 433.478 3.588 0 1 IHAF CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1 1857630054 HKERRRNEVQHIRB-LJQANCHMSA-N 446.555 3.674 0 1 IHAF COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC 3661026 HHGIZIQTSMFYJE-DHIUTWEWSA-N 431.492 3.956 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1Cc1ccccc1 199206737 SSALBIWXWTXKPV-XMMPIXPASA-N 430.460 3.559 0 3 IHAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791225 VXBJQRITRYQUSQ-FGZHOGPDSA-N 442.531 3.958 0 1 IHAF CCCCc1ncc(CN[C@@H](Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 1552298 RULPDOHXVNFNHJ-FQEVSTJZSA-N 441.553 3.819 0 1 IHAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 2487478 QRQWANBIMRLJAK-OAQYLSRUSA-N 439.556 3.897 0 1 IHAF COc1c(OCC(F)(F)C(F)(F)F)ccnc1C[S@](=O)c1nc2cscc2[nH]1 8462255 JUIAFRKWFQYBKB-MUUNZHRXSA-N 441.403 3.912 0 1 IHAF Cc1ccc(NC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)c(Cl)c1 8590283 GBUDOBQWFKWGRL-FQEVSTJZSA-N 425.916 3.624 0 1 IHAF Cc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)O 26752981 HOJUELIUZSUFTD-RTBURBONSA-N 440.895 3.765 0 1 IHAF CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4nccs4)s3)c2)CC1 36184892 DPCITOXJVNGDHY-UHFFFAOYSA-N 445.595 3.799 0 1 IHAF O=C(NCc1cccc(-c2cccc(CN3CCOCC3)c2)c1)c1ccc2c(c1)OCO2 40952689 FMRRZXIQQGQXPV-UHFFFAOYSA-N 430.504 3.845 0 1 IHAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(OC)c(OC)c3)cc21 72114183 FSDBDJGXTMOXML-KRWDZBQOSA-N 441.480 3.533 0 1 IHAF COc1ccc(-c2nc3c(NCc4ccccc4C)ncnc3n2CCNC(C)=O)cc1 82180118 CYYKQOHDETUMTH-UHFFFAOYSA-N 430.512 3.559 0 1 IHAF CN1[C@@H]2CCC[C@@H]1CC(NC(=O)c1cccc3oc(N4CCOC[C@@H]4C(C)(C)C)nc13)C2 101372648 XLQKCOZKZDBOOM-DBXWQHBBSA-N 440.588 3.824 0 1 IHAF COc1cccc(NC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 114348483 PBJHKZPUKFVIQR-UHFFFAOYSA-N 442.479 3.993 0 1 IHAF Cc1ccc(NC(=O)[C@@H]2CN(C)CCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144683317 FMYZYMZLTNSQMW-QHCPKHFHSA-N 444.535 3.828 0 1 IHAF CCCn1cc2c(n1)N=C(NC(=O)Nc1cccc(Cl)c1)[C@@H]1N=C([C@H]3CCCO3)N=C21 207683512 AQJYVSDITBKWSI-NVXWUHKLSA-N 439.907 3.561 0 1 IHAF in-vitro CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)cn1 210464236 KETDPAVPRYOAGQ-KRWDZBQOSA-N 433.491 3.524 0 1 IHAF CCOc1c(F)cccc1-c1noc([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1 218111284 LYYKWNVLVHCKFB-IBGZPJMESA-N 448.458 3.751 0 1 IHAF COc1ccc([C@H]2C[C@@H]3Oc4cc(OC)cc(OC)c4[C@@]2(O)[C@@]3(O)c2ccccc2)cc1 238732137 LQYJRWROYVBAKF-BXTXKUJDSA-N 434.488 3.736 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]2(O)CC[C@H]3O[C@@]3(C)[C@@]12C 238787528 SFRFAFNPUPGNPG-MMCWGKBSSA-N 444.524 3.861 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@@H]3[C@@H](O)[C@]21C 503922126 ATJMZTVSABUEJR-RNLDROOZSA-N 437.580 3.866 0 1 IHAF biogenic CCOC(=O)[C@]1(c2ccc(OC)cc2Br)CC(=O)c2cc(C)cc(N)c2O1 587378972 XYXREVVWMIQPHI-HXUWFJFHSA-N 434.286 3.772 0 1 IHAF C[C@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584483 ALXWLWLBQDPAGM-CJFMBICVSA-N 443.411 3.809 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587764314 DHVHKQITJJQBIB-BLVKFPJESA-N 429.330 3.585 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(OC)c4O)[nH]c3c2)cc1 587786099 HKXCJLVVTKNCQN-UHFFFAOYSA-N 425.466 3.754 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccc(OCCn3ccnc3)cc2)N1 962974813 WWNMHLNHTNWXFK-XLIONFOSSA-N 433.842 3.582 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)C1=C2CO[C@@H](c3ccccc3)OC[C@@H]2ON1 963028033 BKEHIVJMIQBUHO-BYXVTNLJSA-N 445.519 3.507 0 1 IHAF CCOc1cccc([C@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1OC 963152352 UMHMGYAENFSWJK-ZBFHGGJFSA-N 434.514 3.886 0 1 IHAF Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3C)sc2c1 1857534254 CKUSVCCENHTDGW-UHFFFAOYSA-N 426.527 3.838 0 1 IHAF C[C@@H]1CN2C[C@H]3[C@H]4C[C@@H]5[C@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]4CC[C@@H]3C[C@H]2[C@@](C)(O)C1 2356516908 OVHUAFPHYGFWPY-VWFANMLISA-N 429.645 3.886 0 1 IHAF CCOC(=O)c1cnc(CC)nc1NCc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3776910 QXXZCEYQOMDEBC-UHFFFAOYSA-N 429.484 3.675 0 1 IHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF 13606555 RSUGXGPBFQPEPC-RTWAWAEBSA-N 428.504 3.594 0 1 IHAF CC(=O)O[C@H]1[C@H](CF)O[C@@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 27871438 RYOLFVXMMUXDGW-BYNSBNAKSA-N 439.654 3.727 0 1 IHAF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1 34232926 HSIRMAVTZOFUEE-ZPMCFJSWSA-N 427.547 3.629 0 1 IHAF O=C(NC1CCC(N2CCN(c3cccc4[nH]ccc34)CC2)CC1)c1cc2cccnc2[nH]1 45167320 UYFZZHICWJACNW-UHFFFAOYSA-N 442.567 3.907 0 1 IHAF COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC 45374678 MMRPIWYTUYGTFQ-UHFFFAOYSA-N 447.535 3.948 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1C[C@@H]2C[C@H]1CO2)c1ccccc1 62154028 KHPQKCOBXXAGOC-WATLYSKOSA-N 439.506 3.921 0 1 IHAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82136475 PQGABHSFUKOYGR-UHFFFAOYSA-N 427.936 3.664 0 1 IHAF O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 95592099 VKVZFLVANUHINZ-IBGZPJMESA-N 428.882 3.916 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95894207 WDZYALJMJDEJOE-RJGXRXQPSA-N 449.457 3.986 0 1 IHAF COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1 113205082 RBGDHOWBGHJPIH-UHFFFAOYSA-N 429.476 3.568 0 1 IHAF O[C@@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706688 JGXWHAWACJWVKA-MRXNPFEDSA-N 430.516 3.589 0 1 IHAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(OC(F)(F)F)c1 169707095 IXVKBINVLYLYSA-OAHLLOKOSA-N 444.413 3.821 0 1 IHAF CC(C)(C)n1cc2c(n1)[C@@H](O)C(C)(C)C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2 299819351 BQRAPMMMQBYTIQ-HXUWFJFHSA-N 437.544 3.641 0 1 IHAF COc1cc2c(cc1OC)[C@]1(O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C(=O)N1CC2 299871626 YXJBDGXZWVSZSH-FBLVOJQGSA-N 439.511 3.771 0 1 IHAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc3c(cc2[nH]1)CCC(=O)N3 587181495 SKFDFUUDBOTWDF-SECBINFHSA-N 435.269 3.887 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](OC(=O)c1ccccc1)C(=O)OCC)CC2=O 587477637 DKJUXUPKGOUKTJ-ZJSXRUAMSA-N 426.465 3.857 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(=O)N2CCOCC2)cc1 587590950 DQOASMSRTLJYBY-URXFXBBRSA-N 431.444 3.568 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587740779 FLHPHDMIFIBSJQ-RNODOKPDSA-N 435.337 3.953 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)N1 587772322 ZVDNCTUCAZWZAR-IUSZMWJPSA-N 439.369 3.899 0 1 IHAF CCn1nc(C(F)(F)F)cc1C(=O)n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587867999 GYAHTLZCGJATNV-UHFFFAOYSA-N 433.312 3.896 0 1 IHAF Cc1cc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)c(C)s1 653842855 OENRUMHRBQYCEY-UHFFFAOYSA-N 446.642 3.967 0 1 IHAF CCOC(=O)C(C)(C)C[C@@]1(c2ccc(OC)cc2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963037887 YMXYWRIECLXADY-QLXKLKPCSA-N 436.552 3.972 0 1 IHAF CN1C(=O)S/C(=C\c2cc(OCc3ccc(O)nc3)c(O)cc2Br)C1=O 1857549347 OKYAJSJCPMWUMO-RZNTYIFUSA-N 437.271 3.500 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1O[C@H](C(C)(C)O)[C@@H]2O 2356464809 CVYQLKKLHIVHEG-KWOQKUFVSA-N 440.492 3.878 0 1 IHAF Cc1cccc(CCN(C(=O)c2csnn2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 12872788 BNZLIYGALQWLMW-OAQYLSRUSA-N 438.553 3.925 0 3 IHAF COc1ccc([C@@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13650813 AOBXUPYKBAJUGA-AVRDEDQJSA-N 430.932 3.515 0 1 IHAF CC(C)NC(=O)Nc1cccc(CN2CCCC[C@@H](NC(=O)Nc3ccccc3)C2=O)c1 13798949 ZPGNYUQVCLDPJA-OAQYLSRUSA-N 437.544 3.919 0 1 IHAF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@@H]1O 14851800 QNQXRLNOOGRQEB-AWCMPDNISA-N 440.503 3.668 0 1 IHAF biogenic CC(=O)CC[C@]1(C)C(=O)c2c(cc3cc(O)c4c(c3c2O)C[C@@H](C)OC4=O)C(C)(C)C1=O 15252591 QLSJVXODKOKHPU-XELLLNAOSA-N 438.476 3.771 0 1 IHAF biogenic O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1 29404038 HYIAZFRTLXUUJA-QHCPKHFHSA-N 439.471 3.913 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccccc21 43019795 YRFNYDDDNIASQE-INWJIATQSA-N 435.955 3.640 0 1 IHAF COC(=O)[C@@H](NC(=O)c1nc(COc2ccc3sc(C)nc3c2)co1)c1ccccc1 45319366 CWEFJXVKJQBPNW-IBGZPJMESA-N 437.477 3.816 0 1 IHAF O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1 45497731 BUGHSNCZMAOYPW-UHFFFAOYSA-N 431.945 3.786 0 1 IHAF COc1ccc(-c2ccc3c(c2)n2ncc(C(=O)OCc4cccs4)c2n[n+]3[O-])cc1 71281223 BXSAOMBSQWXZIK-UHFFFAOYSA-N 432.461 3.610 0 1 IHAF CC(=O)O[C@H](C)OC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741702 GRYQATINRYFQLB-INIZCTEOSA-N 447.915 3.922 0 1 IHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95679413 LMGPFIORXPPIGY-BSRJHKFKSA-N 445.604 3.641 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95877586 HAIXHKHOPKEIOP-LJGDZFJRSA-N 431.511 3.831 0 1 IHAF COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2F)c1 95893911 HOUNTBOUHWREHQ-CCDWMCETSA-N 432.495 3.824 0 1 IHAF COc1ccc(-n2ncc3c2C(C)(C)CCN(C2[C@H]4CC5C[C@H]2CC(O)(C5)C4)C3=O)cc1 101668405 XIBIIXAMIWORAE-DCKHDSJESA-N 435.568 3.944 0 1 IHAF Nc1ccccc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O 103273350 AYEKDSXVDUYWAN-UHFFFAOYSA-N 445.519 3.847 0 1 IHAF COc1cc(-c2cc3ncccc3c(NCc3cc(=O)[nH]o3)n2)ccc1OC1CCOCC1 141911653 XCLBISAGJBGMAP-UHFFFAOYSA-N 448.479 3.757 0 1 IHAF Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711386 VMUIYASJSGSWTO-QHCPKHFHSA-N 446.547 3.575 0 1 IHAF O=C(NC[C@@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1c(F)cccc1Cl 207613641 VTNKROUFMPOZKO-HNNXBMFYSA-N 431.817 3.696 0 1 IHAF COc1cc(C)cc2cc(-c3c(Cl)c(CN4CCNCC4)n4ncnc(N)c34)sc12 215530298 FRAMTHFDYXCRID-UHFFFAOYSA-N 442.976 3.569 0 1 IHAF Cc1cc(C(=O)N2CC[C@H]2c2noc(-c3cccc(F)c3C)n2)c(-n2nccn2)cc1C 218155229 RCEJXBQPZVAORI-IBGZPJMESA-N 432.459 3.969 0 1 IHAF C[C@@H]1CC[C@@H]2N(C[C@H]3[C@@H]4C[C@H]5[C@@H](CC=C6C[C@@H](O)CC[C@@]65C)[C@@H]4C[C@H](O)[C@@H]3[C@]2(C)O)C1 255262682 RMMINDRCVQZDMN-KOWWQORESA-N 429.645 3.598 0 1 IHAF C=C(C)[C@H]1CC2=C(C(=O)OC)[C@@H](O[C@@H](C)CC)C(=O)C=C(C)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2 299806152 MFAOJWKVAMAJML-WMZQNHKZSA-N 444.524 3.739 0 1 IHAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2 299875389 CVUANGBMSDDGLA-PJZXGAQPSA-N 441.480 3.822 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299886127 WQQFHRXAPMTGBN-NOOIUNMQSA-N 444.531 3.897 0 1 IHAF Cc1ccnc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)c1 473115407 SLRKNQBIECNAAP-UHFFFAOYSA-N 428.536 3.721 0 1 IHAF CC(C)C[C@H](O)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586900996 MGWQAPYCFXMXFP-QHCPKHFHSA-N 435.572 3.642 0 1 IHAF COC(=O)c1ccc2nc([C@@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2n1 587032099 RBTOPZFQMMCQSE-SRMXYGTFSA-N 429.527 3.871 0 1 IHAF Cc1nc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2cc1Br 587117446 CINQRXGUAJTLLQ-UHFFFAOYSA-N 427.184 3.947 0 1 IHAF Cc1ccc(NC(=O)CN2C(=O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)cc1 587401712 WQEPBVSHLGBLQP-SANMLTNESA-N 441.487 3.732 0 1 IHAF CCOC(=O)c1nocc1[C@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587437647 IKBOUXQXYUEUPH-MZNJEOGPSA-N 435.432 3.560 0 1 IHAF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1C[C@H]1O[C@]12c1ccc2c(O)nc(O)nc2n1 587562559 FOZHNJJARWRYPP-JGUAQPFSSA-N 449.551 3.964 0 1 IHAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655524 LHKSGKSGNFZTOA-GFCCVEGCSA-N 429.423 3.895 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587756949 SNARXLQWURMBRX-OBVPDXSSSA-N 435.337 3.519 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587772385 VHWFOMMYYAOTSM-PPJNFFCYSA-N 431.305 3.548 0 1 IHAF O=C(O)c1ccc(Cn2cc([C@@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c3ccccc32)o1 962896304 JTCXUDZCMIRCHX-SIKLNZKXSA-N 434.423 3.808 0 1 IHAF Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CNCCO)cc2)c1 1772624199 YBBIVPIUIQVWRS-UHFFFAOYSA-N 425.550 3.630 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ncccc1OC(F)(F)F 1772639292 ZHBMNTVRIQHVHC-UWVGGRQHSA-N 435.328 3.552 0 1 IHAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cn(C(C)C)nn4)cc3)c2cc1OC 1857762037 XKWKXBUTTZMJLG-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF CC(=O)OCC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356607259 SHDBIRRQXSOJGM-FXGMWBDFSA-N 434.573 3.824 0 1 IHAF COc1ccccc1CNC(=O)c1oc2ccc(S(=O)(=O)N3CCCCC3)cc2c1C 3046831 NPWAODVLQALTOT-UHFFFAOYSA-N 442.537 3.854 0 1 IHAF aggregator CCOc1ccccc1C1=NO[C@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCO 4152155 NBXWQGCERDHCFU-UKILVPOCSA-N 430.504 3.953 0 1 IHAF COc1ccc2c(C(=O)N(C)CC(=O)O)c(OCC(F)(F)F)ccc2c1C(F)(F)F 13823578 OMCKAGBRUYFLAC-UHFFFAOYSA-N 439.308 3.965 0 1 IHAF CCCCC1(O)CCN(C(=O)[C@@H](c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1 13919625 TUXZWDXWQBRPHK-GOSISDBHSA-N 425.558 3.622 0 1 IHAF Cc1ccc(Cl)c(O[C@H](C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28347590 TXNHLEQUNFKGIN-IERDGZPVSA-N 429.948 3.757 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc(-c3ccoc3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 35920562 LFXPKQFKTTWJRU-CALCHBBNSA-N 441.553 3.943 0 1 IHAF CCOc1ncccc1CN1CC[C@@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 45334752 KEUICHJCCLNBKT-OAQYLSRUSA-N 432.524 3.963 0 1 IHAF O=C(Nc1ccc(OCCCCN2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2 66264089 IYQNEESZSOXDHM-UHFFFAOYSA-N 426.605 3.841 0 1 IHAF Cc1cccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)c1 71789447 RASLVZAVOCKTCB-LHSJWRLNSA-N 446.584 3.717 0 1 IHAF O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 82158108 RNILRMHDCWQMBG-UHFFFAOYSA-N 448.507 3.825 0 1 IHAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC3 82196039 IRDYDASXYUEIFM-RBUKOAKNSA-N 444.560 3.602 0 1 IHAF Cc1cc(Br)ccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565606 JIHOVOKVJLRMRW-UHFFFAOYSA-N 425.685 3.925 0 1 IHAF O=C(c1cccc(F)c1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95796646 JSXPQFTUYQRARG-DHIUTWEWSA-N 436.527 3.588 0 1 IHAF CCCCN[C@H](c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1)c1nnnn1C(C)(C)C 96909679 POAZCQCPMNOYDI-RTWAWAEBSA-N 433.560 3.761 0 1 IHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 168352425 WTQZMPOXCKDYCP-IFZUDLHKSA-N 438.478 3.876 0 1 IHAF COc1cccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)c1 169361315 WLSHLUSAEVHZGP-OASJLCFRSA-N 434.580 3.821 0 1 IHAF CC(C)(C)[C@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1 213420348 GBABKPSGHJLCTJ-GHTZIAJQSA-N 425.529 3.665 0 1 IHAF [C-]#[N+]c1ccc2c(c1)[C@@]1(NC(=N)N(Cc3ncccn3)C1=O)[C@@]1(CC[C@H](OC)[C@H](CC)C1)C2 473197989 AVVORUVBZPZBAG-KZGLGCOKSA-N 444.539 3.557 0 1 IHAF COC(=O)c1cc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2cn1 586946660 BTXGLAGMXPOBKM-UHFFFAOYSA-N 436.493 3.829 0 1 IHAF CCOC(=O)c1ccc2nc(-c3cc(I)c(N)cc3OC)[nH]c2c1 587179096 PXDRNVAIWVRVKE-UHFFFAOYSA-N 437.237 3.602 0 1 IHAF CCN1N=C(Br)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc3c(cc21)OCO3 587374805 ZHMLAJWWOXBTDA-FQEVSTJZSA-N 444.285 3.715 0 1 IHAF COc1ccc(I)c2c1[C@@]1(CC2)CC(=O)c2cc(C)cc(N)c2O1 587385909 GWAAFYHTRHCDIA-LJQANCHMSA-N 435.261 3.997 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587771492 SXIOGUJEADQBLQ-FABXCBLPSA-N 429.330 3.799 0 1 IHAF FC(F)(F)c1cccc(-n2cc(CN3CCN(c4noc5ccccc45)CC3)nn2)c1 653706698 ITHQVSBOQSVWKP-UHFFFAOYSA-N 428.418 3.750 0 1 IHAF C[C@]1(CC(=O)NC2CCCCCC2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697067 KPYUSOSTTDBAHY-YLJYHZDGSA-N 430.442 3.888 0 1 IHAF O=C([C@@H]1Cc2ccccc2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCCO3)N1)C(F)(F)F 962731242 QNQKOGRERXBEBG-LAUBAEHRSA-N 443.425 3.973 0 1 IHAF CC(C)(C)OC(=O)NC1C[C@@H]2CC[C@H](C1)C21N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233060 SYSXVYBXLOGGPY-NTKMCRNJSA-N 437.540 3.742 0 1 IHAF CC1=C([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@H](c2ccccc2Cl)CC(=O)N1 963494187 YDTRDEYBFOQXLU-KEWLPNKHSA-N 440.927 3.746 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H](F)C1 1772581557 OQCPWENMNHUYRW-HNNXBMFYSA-N 434.393 3.824 0 1 IHAF C[C@@H](NC(=O)c1ccccc1)c1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2 1857535323 POCTUQSAEGYQQP-OAHLLOKOSA-N 430.508 3.617 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(C(F)(F)F)nc2)C1=O 1857604514 SBBYFXIXMFNMNQ-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@H](C)[C@H]2[C@@]3(C)[C@H]1OC(=O)C(C)=CC 2356704938 NSNFAJGODRMRTH-CAMMKDTESA-N 432.557 3.621 0 1 IHAF CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)cc1 61903846 YTUBFVOUYKULBF-QFIPXVFZSA-N 448.972 3.747 0 3 IHAF Cc1cccc(C)c1NC(=O)[C@@H](c1ccnc2ccccc12)N1CCN(CCN(C)C)CC1 95599507 TYAJJRAGRLFXBW-AREMUKBSSA-N 445.611 3.711 0 3 IHAF COC(=O)[C@@]12C=C3CC(c4ccc(OC)cc4)=C3C(=O)N1Cc1[nH]c3ccccc3c1C2 96018512 VVPXTRBXIQNYLZ-SANMLTNESA-N 426.472 3.771 0 3 IHAF Cc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(S(=O)(=O)N2CCOCC2)c1 206493829 LQCXKVXJAXCPAJ-UHFFFAOYSA-N 443.352 3.504 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCC(C)(C)CO)cc1 4080623 OYZYJPSOKIWCLJ-FPOVZHCZSA-N 447.938 3.772 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13511183 MOZIKWXTNVWDAB-JPNWVCBHSA-N 447.616 3.802 0 1 IHAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2C)cc1 13534810 BZWSIRYICKHALL-XMMPIXPASA-N 437.584 3.711 0 1 IHAF CCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1 28010693 VCPKGFRGDDVSMP-YPNIWSFNSA-N 435.484 3.933 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 36093284 RXBAZUHMGOEBGO-GTKDIAQVSA-N 429.273 3.829 0 1 IHAF Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3cc(Br)cnc32)cc1 45201548 JJDHPDREIXSEEH-UHFFFAOYSA-N 443.326 3.988 0 1 IHAF CN(C)[C@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccn4)nc4ccccc43)cc2)C1 45364363 LFMGOFHMNMYPPI-NRFANRHFSA-N 425.536 3.923 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCC(C)(C)N(C)C)C(C)C)cs1 82070403 BESCBKMHHVBANX-LJQANCHMSA-N 447.601 3.847 0 1 IHAF CC(C)(C)NC(=O)NCCN1CCC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 95587117 OVWZOKIZJAFDHH-AWEZNQCLSA-N 429.392 3.533 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cccc4F)c3)ncnc12 114346252 XQHCUHBVDXWRKR-UHFFFAOYSA-N 433.418 3.871 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253478 BTSHHJQHTVNSLW-KHOSAOMPSA-N 446.628 3.944 0 1 IHAF in-man CN(Cc1cncn1C)C(=O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1 144218407 MBVCMQJSHGVCFQ-UHFFFAOYSA-N 438.495 3.769 0 1 IHAF Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc(C(F)(F)F)c1 169707159 YBPJYNSFFGXGTD-OAHLLOKOSA-N 428.414 3.941 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OCCCF)[C@H](c1ccc(I)cc1)C2 253825360 ZGXAYJRDGRNZLT-LUKYLMHMSA-N 431.289 3.760 0 1 IHAF O=C(OCCF)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C/I)c1)N2 261135911 MBCIBUXZJAIISR-WIHFXSQGSA-N 429.273 3.829 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 299877388 HECFQRVAMZLHST-NHRVCYDISA-N 430.932 3.964 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(C(C)(C)Oc3ccc(Br)cc3)[nH]c2c1 586994894 AXPVJCOEUWNGMU-UHFFFAOYSA-N 438.347 3.890 0 1 IHAF CCNC(=O)c1ccc(-c2ccc(Cc3nc4c(C(=O)OC)ccnc4[nH]3)cc2)cc1F 587146968 BCOJMTBRZKBNSZ-UHFFFAOYSA-N 432.455 3.891 0 1 IHAF CCOC(=O)C[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587402191 ZDRLJBWADNNLPQ-JPYJTQIMSA-N 432.517 3.634 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1nc3nonc3nc12 587587376 GIZIVPWULFQKIY-BXKMTCNYSA-N 436.383 3.604 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587840714 MRBFKXPNARIVRK-HXPMCKFVSA-N 441.366 3.636 0 1 IHAF O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 653707712 HTCKBMMBYXSBOL-ACCUITESSA-N 429.520 3.896 0 1 IHAF CCOC(=O)C[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962958965 DDQOXHPKVYAHCN-YWZLYKJASA-N 445.796 3.692 0 1 IHAF CCOc1cccc([C@@H]2c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1OC 963152349 UMHMGYAENFSWJK-GDBMZVCRSA-N 434.514 3.886 0 1 IHAF COc1ccc2nc(C[C@@H]3CN(C(=O)NC4CCCCC4)CC[C@H]3CC(=O)O)[nH]c2c1 2356387882 KMYZETPVUXGPDV-JKSUJKDBSA-N 428.533 3.569 0 1 IHAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NCc1ccc(Cl)cc1 61925804 NAMSGRXORZILOY-LJQANCHMSA-N 425.838 3.983 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCC(C)(C)CO)cc1 773096 OYZYJPSOKIWCLJ-CTNGQTDRSA-N 447.938 3.772 0 1 IHAF O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791102 OEUMGMHWPJXXPZ-RBBKRZOGSA-N 442.531 3.958 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccsc2[C@H](O)Cc2ccc3c(c2)OCO3)c1Cl 13815679 GGJUDPCTFYBUCN-LLVKDONJSA-N 442.902 3.504 0 1 IHAF Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N21 15955643 WKXAEZOMOOQBKK-RCZVLFRGSA-N 425.488 3.954 0 1 IHAF biogenic O=C(O)COCCCC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC[C@H]1F 28230743 KKNVTOAIMKZKKS-MAZHCROVSA-N 442.336 3.660 0 1 IHAF CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)OC(C)(C)C)C(=O)OC 40917562 HGIHHVZLJDFVOI-UAOJZALGSA-N 443.544 3.534 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1 49109366 NXPQBVTVDAZRRT-HOCLYGCPSA-N 448.417 3.850 0 1 IHAF O=C1c2cc3c(cc2OCN1CCc1cccc(C(F)(F)F)c1)C(=O)N1CCC[C@@H]1O3 72171755 ACRIUGBZPIANMR-IBGZPJMESA-N 432.398 3.695 0 1 IHAF COc1cc2c(c(OC)c1OC)CCN(c1ccc(C(=O)Nc3cccc(C)n3)cn1)C2 95591089 LKORBOIAPNIGPP-UHFFFAOYSA-N 434.496 3.626 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95874838 NFGCDKGNBZIXOR-QKDODKLFSA-N 444.579 3.577 0 1 IHAF CCCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1ccccc1 95881194 XWTPFLZRJAHWQD-VLYJIQRVSA-N 447.579 3.818 0 1 IHAF Cc1cc(C)nc(N2CCC3(CCCN(Cc4ccccc4-c4nc(C)no4)C3=O)CC2)n1 96282651 WCBKKIZAULHQSK-UHFFFAOYSA-N 446.555 3.861 0 1 IHAF CCc1cc(-c2noc(-c3cc(C)nc(N(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CO 103241772 QGZSUKBYOQOSDT-FQEVSTJZSA-N 440.544 3.556 0 1 IHAF COc1cccc(CC[C@@H]2CCC[C@H](CCc3cccc(OC)c3)N2C[C@@H](O)CO)c1 103297264 OEDHHXRUTGINKU-TZRRMPRUSA-N 427.585 3.846 0 1 IHAF O=S(=O)(Nc1ncc(Cl)nc1OCc1cncnc1)c1cccc(Cl)c1Cl 116960434 GDHDULCZBXCQBR-UHFFFAOYSA-N 446.703 3.607 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 119264126 ILVZNZHXRYGRGV-XPNYYXAHSA-N 448.644 3.880 0 1 IHAF in-man COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 169368786 RLAZFIRTXSVDJS-HRRHRQTFSA-N 443.712 3.984 0 1 IHAF CCN1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@@H](Cc3ccccc3)C2=O)C1 195444452 WTAUAQFVQAAVID-LEWJYISDSA-N 434.536 3.698 0 1 IHAF C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(C#N)c4)ncnc3cc2OC)CC1 201598375 HVACNMFARSJWKQ-UHFFFAOYSA-N 429.480 3.809 0 1 IHAF Nc1ncc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@@H](C(F)(F)F)C3)cc2F)cn1 224765087 UDUJFXRCZZVNQY-LJQANCHMSA-N 446.404 3.935 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257390210 BTSHHJQHTVNSLW-URTQYRJBSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCC(F)(F)C4)n3)C2)cc1 261139953 MXRJLZNCPCKXGY-OXJNMPFZSA-N 445.514 3.567 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1[C@H]2C 261186046 XLAGJGYXKBDIQM-JTNCZCPRSA-N 432.571 3.809 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299885315 VGONQLXIVPPBRC-QIGHUWCUSA-N 443.547 3.564 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(Cl)ncnc3[nH]2)c1 586929151 STDBKFIPZNSJBB-UHFFFAOYSA-N 448.980 3.694 0 1 IHAF O=C(Nc1nc(Cc2nc3c(F)cnc(Br)c3[nH]2)cs1)c1cccc(O)c1 587019591 PBAJOXCXKNMWJV-UHFFFAOYSA-N 448.277 3.865 0 1 IHAF COC(=O)c1ccnc2[nH]c([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)nc12 587030411 DPTIFBSNNXVFGT-QVIVLVACSA-N 429.527 3.871 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc1)O2 587397940 CQAZKWXBOSNTKV-HXUWFJFHSA-N 438.528 3.736 0 1 IHAF CCOC(=O)[C@@]1(c2c(F)cccc2Br)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424759 UIVVJPRWSIFBAD-MPBGBICISA-N 435.245 3.803 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2cccs2)C(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532362 PUIPVGMJGKEXLP-CYFREDJKSA-N 439.533 3.553 0 1 IHAF C[C@@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582492 LOIYOGSETXHDBJ-DHLKQENFSA-N 427.412 3.699 0 1 IHAF CCOc1ccc(-c2nn(C(=O)Cn3ccc(C)n3)c(=O)c3ccccc23)cc1OCC 587670931 WGZBHVYFKHRVPD-UHFFFAOYSA-N 432.480 3.706 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842634 VEUAXXYIQKQYLF-CWTRNNRKSA-N 441.366 3.636 0 1 IHAF Cc1cc(C)nc(SC[C@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1 962647075 XOJJZKBDPYEKIA-YJBOKZPZSA-N 427.448 3.598 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H]([C@@]1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F)NCC2 962927597 WLIGHYRJAJZCPH-PGRDOPGGSA-N 437.531 3.858 0 1 IHAF COc1ccc([C@@H]2NCCc3nc4ccccn4c32)cc1O[C@H](C(=O)O)c1ccccc1 962987272 KWINWRRKCPIOKA-UPVQGACJSA-N 429.476 3.783 0 1 IHAF O=C(Cc1ccc(F)cc1)Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1 1772654775 RHXXTQNEUIVXBU-UHFFFAOYSA-N 430.439 3.554 0 1 IHAF CC(=O)NCCNCc1cc(C(=O)Nc2cccc(-c3ccccc3)c2C)c2nccn2c1 1857607610 RSEWLPAMDKZWLB-UHFFFAOYSA-N 441.535 3.788 0 1 IHAF Cn1ccc2cc(NC(=O)Cc3ccc(-n4c5c(c6nc[nH]c(=N)c64)CCC5)cc3)ccc21 1857611398 YGTFXEIXMVZTMP-UHFFFAOYSA-N 436.519 3.995 0 1 IHAF COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCC1CCN(C)CC1 1857637238 ARKPHPXYXZXTJG-UHFFFAOYSA-N 445.633 3.688 0 1 IHAF Cc1ncn(C)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(OC(F)(F)F)c2)C1 1911582552 HOJNFBRLECSRFU-GOEBONIOSA-N 438.450 3.897 0 1 IHAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1ccccc1 2356301061 SJEWYKMCYHMACI-BHDDXSALSA-N 428.573 3.871 0 1 IHAF CC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H](O)[C@H](c2ccc(O)cc2)O3)O1 2356621604 JKWBRGNYYZJHPF-CTZQYXLCSA-N 440.492 3.576 0 1 IHAF Cc1nc(-c2ccco2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NCc2ccccc2)n1 2356855126 QZOPHMXSAQKMAM-PCCBWWKXSA-N 431.540 3.722 0 1 IHAF Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 19343836 TVTTUIXLOHKOCR-JOCHJYFZSA-N 440.592 3.962 0 3 IHAF N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1 61927596 XPHMWBJXANJUFI-OAHLLOKOSA-N 442.488 3.795 0 3 IHAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776784 HLCUOXRZYDZNPJ-UYAOXDASSA-N 429.561 3.735 0 1 IHAF COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)cc1 4239167 MOUUKMBXQLNVHK-LJQANCHMSA-N 429.480 3.785 0 1 IHAF CCN(CC)CCCCC1CCN(CC(=O)N2C[C@H](C)C(=O)Nc3ccccc32)CC1 5807581 JVGJXYDMHHAVDU-FQEVSTJZSA-N 428.621 3.832 0 1 IHAF COc1cccc(CNC(=O)[C@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1 8605221 DWMXZEOTFGANNO-KRWDZBQOSA-N 430.508 3.596 0 1 IHAF O=C(NCCCN1CCN(c2ccccc2)CC1)c1cccc2c1-c1ccccc1C2=O 13864104 QRUCJPHVVJRIMC-UHFFFAOYSA-N 425.532 3.840 0 1 IHAF Nc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)c2nc3ccccc3s2)cn1 14955348 KIVCNEUHAVTBFW-SFHVURJKSA-N 432.505 3.994 0 1 IHAF COc1ccc2c(c1)CNc1c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc1O2 28564754 VUOWNDJTDONJAI-UHFFFAOYSA-N 441.451 3.989 0 1 IHAF CC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1 40407746 ZRFCQRSEYXJXCA-GOSISDBHSA-N 437.523 3.827 0 1 IHAF CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccccc2OCC)C1 82220001 DMVDSRKPLMQKTB-BOZGQFBRSA-N 448.629 3.754 0 1 IHAF COc1cc(N2CCNCC2)ccc1-c1nc2snc(C3CCCCC3)c2c(=O)[nH]1 84618358 HPTBSWKCZMLMQC-UHFFFAOYSA-N 425.558 3.513 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1 95793673 GWTJHYCXQOQPJT-QFIPXVFZSA-N 435.568 3.698 0 1 IHAF COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c(OC)c1 169298246 XBURRTUYWLXGOK-GRMCPQHLSA-N 444.487 3.514 0 1 IHAF CCN(c1cc(Cl)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1 203554598 WTLMWQKFNDPIPC-UHFFFAOYSA-N 431.964 3.889 0 1 IHAF C[C@H](O)[C@@H](C)Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br 261093108 DULGHLDQYKRXTJ-MKPQIDKOSA-N 431.381 3.880 0 1 IHAF O=C(c1ccc(CO)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12 473089550 RTPZFHYRWPLORR-UHFFFAOYSA-N 435.915 3.728 0 1 IHAF Cc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4cccc(N(C)C)c4)CC3)cc2)cn1 473113355 IYKNKXLFWKWPAI-UHFFFAOYSA-N 428.536 3.721 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C)nc3[nH]2)c1 586930169 GWJPTMBAZBWJJC-UHFFFAOYSA-N 427.574 3.954 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cc3cn[nH]c3cc2[nH]1)c1ccc2c(c1)OCCO2 586949834 BYLSJKXYBNWWJP-UHFFFAOYSA-N 447.476 3.678 0 1 IHAF COC(=O)C1([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CC(OC)(OC)C1 587352108 NUYHFMHPXZYHEI-SIKLNZKXSA-N 444.455 3.591 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)CC(F)(F)F)cc1)[C@@H](C2)C3=O 587418152 BACCYZUMONYCKF-HNAYVOBHSA-N 426.412 3.694 0 1 IHAF COC(=O)[C@]1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587518400 HRWNNOCWKKVSII-BJKOFHAPSA-N 429.513 3.842 0 1 IHAF COC(=O)c1nnn(-c2c(-c3ccccc3)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OC 587631713 JLRZDAMFYVGRMO-UHFFFAOYSA-N 428.807 3.781 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587839327 GLFKVGPUGQDBAR-BCTVWOGZSA-N 433.730 3.513 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)CN1C[C@@H](C)O[C@H](C)C1 587863430 JHVXIULNOYFVMH-RBSFLKMASA-N 425.451 3.963 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1 653807568 PYMMJSADRZHAEU-MRXNPFEDSA-N 443.577 3.805 0 1 IHAF COC(=O)[C@H]1CN(Cc2ccccc2)C[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961616339 RQHGLERWVIEVBQ-OFNKIYASSA-N 441.369 3.628 0 1 IHAF CC(C)(C)OC(=O)N1CCCC[C@@]2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962668325 OAFLGNPKGOVVOH-JWQCQUIFSA-N 439.556 3.950 0 1 IHAF COc1cc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C)cc4[nH]3)C2)cc(OC)c1OC 2356533529 IUVZMVGCUJCMQX-HRAATJIYSA-N 429.492 3.636 0 1 IHAF COc1ccnc(CN(C)C(=O)[C@@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 12317426 DAQBCEGPBFJYHX-MRXNPFEDSA-N 435.446 3.506 0 3 IHAF CC(C)c1ccc(SCC(=O)N2CCOC[C@H]2C(=O)OCCCc2cccnc2)cc1 28863770 OEKIMMDQGPSODM-QFIPXVFZSA-N 442.581 3.701 0 1 IHAF COc1cccc(-c2cnc(NC(=O)N3CCC4(CC3)OC(=O)c3ccccc34)nc2)c1 40429670 AHOCDNAVZUWHDJ-UHFFFAOYSA-N 430.464 3.846 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)C[C@@H](OC(C)=O)[C@@H]1[C@H]32 40917286 CCZUZBDCIMVAPX-SGJMKPHJSA-N 434.529 3.896 0 1 IHAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2coc(-c3ccc(C)cc3)n2)c1OC 82072717 RUKDUKBXNLWIAD-HXUWFJFHSA-N 449.507 3.588 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82198247 AYQQZNNAILMSSU-PXNSSMCTSA-N 445.560 3.659 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(Cc5ccc(C)cc5)C[C@H]34)cc2)cc1 95795735 IXMIUTAHXVXLQC-GTNKKZTPSA-N 442.559 3.842 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3C4=NNC(=O)CN4C=N[C@H]32)cc1 98085516 PFKYRDBQGXMEKD-AHWVRZQESA-N 449.514 3.813 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc5c(c4)CCO5)c3)ncnc12 114347035 FWHSZSDGPFVMOC-UHFFFAOYSA-N 439.475 3.528 0 1 IHAF CCCSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 169689031 HEAOQBLZPLOASJ-GJZGRUSLSA-N 445.497 3.928 0 1 IHAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 226106014 ADOKVKMNXUWJLY-ZENOOKHLSA-N 443.891 3.973 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CCC(CO)(CO)O2 257377833 ALWIMEGFKSOEQI-CIJBMOMJSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(F)cc(C(=O)O)c2[nH]1 586939247 SGRBOIYRGBVJCG-HNNXBMFYSA-N 425.869 3.729 0 1 IHAF COC(=O)c1cc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1OC 587000970 BCNABZMQPVTKAZ-UHFFFAOYSA-N 429.274 3.713 0 1 IHAF COC(=O)c1cccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12 587007246 YQIGQMFEVVEOMB-UHFFFAOYSA-N 438.281 3.989 0 1 IHAF C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(Br)cnc(Br)c2[nH]1 587092949 BVQGRHLFBTUJBE-SCSAIBSYSA-N 430.022 3.613 0 1 IHAF COc1cc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587144145 RNRQNNBUSCSQAJ-UHFFFAOYSA-N 430.399 3.719 0 1 IHAF CCOC(=O)[C@@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1 587209717 SQTHFZRBMLBPJM-SPLOXXLWSA-N 435.501 3.528 0 1 IHAF Cc1ccc(N2C[C@@H](C(=O)c3c(CO)oc4cc(Br)cnc34)CC2=O)cc1 587275483 BUUMRLUJIUKWFK-LBPRGKRZSA-N 429.270 3.627 0 1 IHAF CCOC(=O)C(F)(F)C1=COc2ccccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587422274 SOZNFNBOQYWLCZ-QRQCRPRQSA-N 428.387 3.813 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756946 SNARXLQWURMBRX-DYXDTQHNSA-N 435.337 3.519 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766133 FOJNVDJFEZOALQ-LIHBSQQNSA-N 431.305 3.813 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C3(CCO)COC3)cc21 1857586954 SQYNIRKPEAYOEO-UHFFFAOYSA-N 428.532 3.991 0 1 IHAF Cc1ncc(-c2cc3c(C)[nH]c(=N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857642792 WJUJPSLJDDCZAM-UHFFFAOYSA-N 447.492 3.862 0 1 IHAF C[C@@]1(CO)[C@H]2Cc3sc(-c4ccccc4)nc3[C@H](CC(=O)NC3CC3)[C@@]2(C)CC[C@H]1O 2356307595 GCVSVIUMLUDUKE-DNLAHJFMSA-N 440.609 3.894 0 1 IHAF COCCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(OC)cc2)C[C@@H]1C(C)C 2356868436 XBLDBFASICYBSZ-QNWVGRARSA-N 430.589 3.709 0 1 IHAF COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 13756895 KOGDZZNXDVXRTP-KRWDZBQOSA-N 429.948 3.947 0 1 IHAF Sc1nnc(CO[C@H](Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)o1 40402222 CFCSQCDRQFBPKC-MRXNPFEDSA-N 428.905 3.547 0 1 IHAF O=S(=O)(c1cccs1)c1nnn2c1nc(NCc1cccs1)c1sccc12 95554715 YVLHTZGRKRTNIA-UHFFFAOYSA-N 433.565 3.907 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@@H]1CC1(F)F 100636892 OSPNKCNVBDWYRP-NSHGMRRFSA-N 433.543 3.949 0 1 IHAF CC[C@@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101077739 RFLDYXNCROKBSH-CQSZACIVSA-N 425.510 3.704 0 1 IHAF Cc1c(N2C(=O)C(Cl)=C(Nc3ccc(Cl)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 102261623 IFWHFVMPVBCWGC-UHFFFAOYSA-N 443.290 3.574 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCOCC2)nc1F 118748774 NNDVCBXULMNGBZ-DEOSSOPVSA-N 448.429 3.920 0 1 IHAF CC[C@@H](C)OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707272 BYSCAYPXXFOULF-XLIONFOSSA-N 432.524 3.929 0 1 IHAF Cc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-c2ncco2)c1 225848255 SKZIGMBUQNZHIV-DZGCQCFKSA-N 446.433 3.959 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C4CC4)ncc3Cl)C2)cc1 261141570 NDDOGJHCUSEPQJ-IFXJQAMLSA-N 429.952 3.583 0 1 IHAF Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 299845578 JPRNSFJGDQASLM-NQIIRXRSSA-N 441.597 3.714 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ncc(Br)cc3F)[nH]c2c1 587156976 FOXICXUCDVZFTM-UHFFFAOYSA-N 427.299 3.605 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)O2 587397552 WSKHOSKLMIUAMS-RUZDIDTESA-N 439.475 3.857 0 1 IHAF O=C(NCC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)OCc1ccccc1 587655897 HHIQVLZDDIBQEZ-UHFFFAOYSA-N 449.413 3.908 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(-n2cnnn2)cc1 587866480 LBLCTQLXXKQDGX-UHFFFAOYSA-N 428.374 3.632 0 1 IHAF COc1cc([C@H]2c3ccsc3CCN2C(N)=O)ccc1OCC(=O)Nc1ccccc1 962710574 MNCWVUYLAYIWNR-QFIPXVFZSA-N 437.521 3.800 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(OC(F)F)ccc1Br)NCC2 962935478 ZWXNWNPJNYOYOO-QGZVFWFLSA-N 425.273 3.987 0 1 IHAF Cc1c(O)ccc2c1[C@@](c1ccc(Cl)nc1)(c1cc(F)cc(F)c1)N[C@H](C(=O)O)C2 963525414 MESKLQZEFHVSBP-HTAPYJJXSA-N 430.838 3.918 0 1 IHAF COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(OC)c1C(N)=O 1857534532 XIAQAOWQYMNJJB-UHFFFAOYSA-N 446.551 3.592 0 1 IHAF CC[C@@H](c1ccc(Oc2ccc(OC)cc2)cc1)N(C)c1ncc2c(=N)[nH]c(=N)nc-2[nH]1 1857558582 KEDPHMYJQMWBEZ-IBGZPJMESA-N 431.500 3.585 0 1 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296111 PMPNCWRTFYNFRG-UKILVPOCSA-N 446.503 3.991 0 1 IHAF CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)C3)n1 12026899 LQXVNATYIFAHHQ-MAUKXSAKSA-N 449.507 3.795 0 1 IHAF COc1ccc([C@]2(Cc3ccncc3)CCN(C(=O)N(C)C)C2=O)cc1OC1CCCC1 27325733 CDAQIZGSCYILCB-RUZDIDTESA-N 437.540 3.806 0 1 IHAF C=CCNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NC1CCCC1 43553673 HRMXZZUBXYCUTH-YMJLIAMPSA-N 447.645 3.605 0 1 IHAF biogenic COc1ccc(CN(Cc2cccc(OC)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59085191 PBUSWPKWYSFCLW-UHFFFAOYSA-N 441.505 3.793 0 1 IHAF O=C(O)c1ccc(COc2ccc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cc2)cc1 117730594 RSUNWYDYKLNWCM-QHCPKHFHSA-N 432.476 3.877 0 1 IHAF C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@](O)(CO)CO2 119268829 LAJZFNUUUUJYJR-FTFHAVOMSA-N 446.628 3.801 0 1 IHAF in-man O=C(O)Cc1cn(-c2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c2ccccc12 169343531 BMMIZWCYJAPNHD-UHFFFAOYSA-N 428.444 3.825 0 1 IHAF CC1=C(C(N)=O)[C@@H](c2cccc(OC(C)C)c2)N2NC(SCc3ccccc3)=NC2=N1 473135818 LJFLUMGHJRBATJ-HXUWFJFHSA-N 435.553 3.753 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@@H]2CCCO[C@H]2C1(C)C 587240502 UYAJJLXNMWLXOM-WLCUFGOBSA-N 441.454 3.878 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc4[nH]nc(I)c4c1)[C@@H](C2)C3=O 587429421 VATORIPBIAMWGV-SJCJKPOMSA-N 432.217 3.665 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(N4CCC(C)CC4)nc4c(C)cccn4c1=O)[C@@H](C2)C3=O 587438094 MARKTVBUZNFWSP-MBSDFSHPSA-N 445.519 3.737 0 1 IHAF O=C(c1nnc(O)c2ccccc12)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657322 YHXVOTFBIUFNET-UHFFFAOYSA-N 430.370 3.679 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 587771972 UVLUREVEWMZHNB-XUSGNXJCSA-N 446.320 3.878 0 1 IHAF CC(C)(C)OC(=O)N1CC2(CSC[C@@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962729869 KEOKFWVCTVDMHM-QRWLVFNGSA-N 442.503 3.512 0 1 IHAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@@H]2CCCCN2)[nH]c1CO 1772577323 RIRSQKBHJLLABG-PXNSSMCTSA-N 445.926 3.611 0 1 IHAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@H]1c1ccc(F)cc1 1772603283 CXAZNSYQAITHJY-NRFANRHFSA-N 425.508 3.522 0 1 IHAF Cc1cn(-c2ccc3n(c2=O)CCN([C@@H]2CC[C@H]2Oc2cccc4ccccc24)C3=O)cn1 1772604673 QLBNJLAZRJDOLF-HYBUGGRVSA-N 440.503 3.561 0 1 IHAF O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1csc2nc(-c3ccccc3)cn12 1772630059 BPKUKOYIVMVFFJ-UHFFFAOYSA-N 432.484 3.772 0 1 IHAF Cc1cnccc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1 1772637726 NVTCUEQSYZUNLL-JOCHJYFZSA-N 443.482 3.699 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1ccccc1 2356516796 JYMWWOUNUXKZAU-PMVMPFDFSA-N 437.496 3.526 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356606323 LLBKWFWTEWVDKM-IDCIBXSHSA-N 448.644 3.735 0 1 IHAF Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc4c(c3)OCO4)C(C(=O)O)=C[C@H]2C(C)(C)C)cc1 61947033 GNZWRAAENFWHSJ-SFTDATJTSA-N 443.521 3.895 0 3 IHAF CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 13737086 AHHHNGSCPKOKHX-LJQANCHMSA-N 444.572 3.742 0 1 IHAF O=c1nc(SCc2ccc(F)c(F)c2)n(Cc2ccco2)cc1Cc1cncnc1 26569711 IAAVAYGIMHSAOH-UHFFFAOYSA-N 426.448 3.836 0 1 IHAF CC(=O)N[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C 27317948 ZLUILTZQJPVJRD-QFZWGZQFSA-N 444.641 3.627 0 1 IHAF CCN(CC)C[C@@H]1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29407401 YSZPXATZKGFPLZ-IBGZPJMESA-N 435.572 3.898 0 1 IHAF OCc1nc(-c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)s2)no1 34841658 AEDMQUAPBVOJNN-UHFFFAOYSA-N 426.420 3.752 0 1 IHAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OC)cc2cn1 36410060 SDKUWIOISORZSZ-UHFFFAOYSA-N 426.904 3.929 0 1 IHAF CCCOCCn1c(=O)c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21 43059090 UAMMPZAQBXSNGC-UHFFFAOYSA-N 440.519 3.863 0 1 IHAF CCc1ccccc1CN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21 95593078 MHBKRUHJDFYEHD-UHFFFAOYSA-N 435.568 3.535 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2OC)ncc1C(F)(F)F 169705178 LIINMIMWAFWJJB-RYUDHWBXSA-N 439.438 3.539 0 1 IHAF COc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(OC)c(C(C)(C)O)c2)n1 206773831 YUCMYVVENLRMJC-UHFFFAOYSA-N 442.491 3.744 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 255255836 OQTHMXQOIPMBIV-SQCSHRKASA-N 448.644 3.737 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@H]2c2ccc(Cl)cc2)cc1 299856029 BNQPICHOIGSHMZ-SIKLNZKXSA-N 439.924 3.962 0 1 IHAF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(I)cnc2[nH]1 586915481 DMSIIDZGGNDUCQ-ACJLOTCBSA-N 433.249 3.779 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(N)=O)c3[nH]2)C[C@H](C)O1 586969129 TWHWZSDADTZZKW-KBPBESRZSA-N 448.552 3.511 0 1 IHAF N[C@@]1(c2nc3c(Br)cnc(Br)c3[nH]2)C[C@H]1c1ccccc1F 587157817 UDKLDDMPIKUNFD-AYVTZFPOSA-N 426.087 3.964 0 1 IHAF Cc1nn(CCS(C)(=O)=O)c(C)c1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208509 BBWWYXDSRRFGEZ-UHFFFAOYSA-N 431.517 3.971 0 1 IHAF CCOC(=O)C1CCN(C(C)(C)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587580244 BESIKSHUJQVBKZ-OFNKIYASSA-N 439.508 3.776 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745434 WEOYGHYFBMJWKR-BIBXISHDSA-N 435.293 3.799 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21 587845374 DXSLRVYVDXSJSS-MLCYQJTMSA-N 426.307 3.560 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-n4cc5ccccc5n4)c3)CC2)CC1 618010475 YBCWMUVKQVIAIC-UHFFFAOYSA-N 446.643 3.610 0 1 IHAF COc1cc(/C=C/C(=O)N[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc(OC)c1OC 1772587005 BXVWRTXVSOTAIB-LEQVUBRHSA-N 427.501 3.646 0 1 IHAF CN1CCC(SC(=S)NCCCCNC(=O)Nc2ccc3ncsc3c2)CC1 1857613443 OCHIQJDHWMQZQE-UHFFFAOYSA-N 437.660 3.900 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)cc1F 4050601 MBSPRCNTKDYRLS-UNMCSNQZSA-N 443.906 3.700 0 1 IHAF Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)CCC3 13451081 WDRLKIRDOFPOEI-UHFFFAOYSA-N 434.521 3.636 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2c([nH]1)CCCC2 13589875 OUJJMSXELFZLCE-QFIPXVFZSA-N 431.492 3.572 0 1 IHAF CC(C)(C)NC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 13672050 VSGUJUNKCKRYFS-UHFFFAOYSA-N 444.499 3.897 0 1 IHAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1 29125510 SZEJSOIOGKEQDT-UHFFFAOYSA-N 443.396 3.645 0 1 IHAF CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)c2ccccc2)s1 34393063 YLJLDGJNPAMFFR-NPFVIJTESA-N 445.537 3.768 0 1 IHAF CCOC(=O)C1CCN(c2nc(NCCC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82130960 NBHBNPZLZIFOIO-UHFFFAOYSA-N 430.549 3.885 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(C)cc2)cc1 100101322 ZTIDZTLKDLUCJF-FVRPBGSPSA-N 434.561 3.799 0 1 IHAF COCC(=O)Nc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1 115811870 JTNSKWLRTDCTIN-UHFFFAOYSA-N 435.484 3.546 0 1 IHAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](C)O 118789817 WBRMOXASXLNSBO-CQSZACIVSA-N 425.872 3.574 0 1 IHAF COc1cccc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c1 149003533 ULUNDIYSXXKVCL-UHFFFAOYSA-N 444.272 3.528 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4C)C[C@@H]3C2)n1 167200495 AGHZTDJQLUCLEZ-RTBURBONSA-N 431.515 3.811 0 1 IHAF O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 167844361 LIFCTIRUKQXXCV-FQEVSTJZSA-N 447.367 3.832 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169364736 YDAFNZGJRSJYNL-DJJNFYDQSA-N 448.412 3.546 0 1 IHAF COc1cc(OCCO)cc(N(CC2CC2)c2ccc3ncc(-c4cn[nH]c4)nc3c2)c1 204167924 BXBWZDDZLDSYQH-UHFFFAOYSA-N 431.496 3.948 0 1 IHAF O=C(c1cc(F)nc(F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1 299827136 NHQAPRGVGUDTPP-JOCHJYFZSA-N 425.822 3.826 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccc(F)cc3[nH]2)cc1 586953797 ZTSRJKOWSHYSPZ-SFHVURJKSA-N 448.520 3.555 0 1 IHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc(F)c2[nH]1 587204534 ZQNHUTKOJZLBIJ-CQSZACIVSA-N 436.237 3.907 0 1 IHAF COc1c(O)cc2c(c1O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C(c1ccc(O)cc1)=CO2 587406549 CHNGDMRXWBXAIY-RUZDIDTESA-N 447.443 3.997 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419977 VJBLMMLCBFHWFD-SPLOXXLWSA-N 442.265 3.755 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC)CC2=O 587477316 QJRPCQVIHFRLCT-OSPHWJPCSA-N 447.528 3.869 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587519179 WKLUOWRRBUOFCN-BPJRARJCSA-N 441.524 3.840 0 1 IHAF C[C@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555325 KMMBOEUQQDAMRK-GHTZIAJQSA-N 431.366 3.993 0 1 IHAF CCOC(=O)[C@@]1(c2c(O)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587586038 ATDHGPQNYHKRAG-CPJSRVTESA-N 445.427 3.999 0 1 IHAF NC(=O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587589685 PNLBRVMOOJMYLA-BWKNWUBXSA-N 426.428 3.725 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](O)c3ccccc3)c(=O)c3ccccc23)c(O)c1 587667799 SMBAVICDRRRHSJ-DEOSSOPVSA-N 443.503 3.989 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21N[C@@H](C)Cc2cc(Br)c(F)cc21 587775415 RRPNFAAHSOXSPQ-DPOMWHLISA-N 438.429 3.998 0 1 IHAF COc1ccccc1[C@@]1(c2ccc(C3OCCO3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962907710 IKGBZOKRGXJRPZ-NVQXNPDNSA-N 449.478 3.771 0 1 IHAF C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNC1CCOCC1 1772616072 QPAGOTNPJABYCP-FITNPZAZSA-N 446.639 3.800 0 1 IHAF O=C(O)[C@@H]1[C@@H](N=c2[nH]c(-c3c[nH]c4ncc(F)cc34)nc3ccsc23)[C@H]2C=C[C@H]1CC2 1857551887 SAJMVJZTVWWYSF-BHWMQLMCSA-N 435.484 3.873 0 1 IHAF CC1=C[C@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356300728 NKPOTKQXOFLPLI-ZRBLBEILSA-N 438.616 3.501 0 1 IHAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1 61920958 SLVABULPKPOADH-FQEVSTJZSA-N 429.605 3.927 0 3 IHAF COc1ccc(CNC(=O)[C@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1OC 61926523 MDEIGLFXALDEQD-VWLOTQADSA-N 448.475 3.505 0 3 IHAF CC(=O)[C@@H](C(=O)Nc1c(C)cccc1C)N(Cc1ccco1)C(=O)C(=O)c1ccccc1 206062780 XFJZIFOEJSLABL-QFIPXVFZSA-N 432.476 3.704 0 3 IHAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(OC)cc4c(c3O[C@@H]1CO2)CCC(C)(C)O4 3197720 CVQCSURDIPGMJV-UXHICEINSA-N 426.465 3.936 0 1 IHAF biogenic,in-vitro CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 4152351 SAEMMZLCFRKKHF-VXWZWFMZSA-N 439.556 3.642 0 1 IHAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc([C@@H](CC)OC(C)=O)c3c1O)C[C@H](C(C)(C)O)O2 38562270 VBJCSMQHVABALD-IUIKQTSFSA-N 446.496 3.816 0 1 IHAF biogenic Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(ccnc2OC(C)C)O3)cc2cn[nH]c12 49067243 IYUFZPWAONKYPV-UHFFFAOYSA-N 434.496 3.694 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5cc(O)c(C)cc5o4)c3)cn2)CC1 84653765 AZXCBGUEGAFVPT-UHFFFAOYSA-N 432.484 3.533 0 1 IHAF COc1ccc([C@@H](C(=O)NC(C)(C)C)n2c(-c3ccc(=O)[nH]c3)nc3ccccc32)cc1 95598965 XCGOUADWCOXJLQ-QFIPXVFZSA-N 430.508 3.904 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccncc2)c1 115036202 APNDLSXIAZMDLW-UHFFFAOYSA-N 439.855 3.694 0 1 IHAF COc1cc(C2CC2)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2 147585488 VBSMEKFDFDLZEP-UHFFFAOYSA-N 442.566 3.806 0 1 IHAF COc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)nn4C)ccc3C)c2n1 148351845 OUVAPDNUMZLWHY-UHFFFAOYSA-N 446.515 3.764 0 1 IHAF CC(=O)NC/C=C/Cn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc21 199878669 BRXHBRAPHSNOEM-AATRIKPKSA-N 427.508 3.952 0 1 IHAF C[C@@H]1CN(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)N1 221617852 FIVYBYGNDSMHNJ-LRTDBIEQSA-N 446.448 3.864 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253820015 ZTBMQQJACTZZDN-OUYQGXKMSA-N 429.516 3.520 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255211537 FYRLHXNMINIDCB-JFTKCYGUSA-N 448.644 3.735 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(NC4CCCC4)ncc3F)C2)cc1 261142796 NITRCDJUQZJPNC-MGPUTAFESA-N 427.524 3.825 0 1 IHAF Cc1sc([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C(C)(C)O 473087434 JWDLGROAYNEGLW-GDBMZVCRSA-N 425.558 3.668 0 1 IHAF COC(=O)Cc1ccc(NC(=S)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)cc1 504359476 HTFIDJSGQLUDQV-CGCKEFBRSA-N 439.625 3.994 0 1 IHAF biogenic CNS(=O)(=O)c1ccc(CCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586946644 NPWHQUWMZGLQHV-UHFFFAOYSA-N 433.839 3.808 0 1 IHAF Fc1c(Br)cc2nc(-c3nccnc3I)[nH]c2c1F 587186644 MVIUNRLDBRAJHJ-UHFFFAOYSA-N 436.985 3.665 0 1 IHAF CN1CCN(c2ccc3nc([C@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c3c2)CC1 587221045 FJKQJFRKHQOPIW-XMMPIXPASA-N 425.536 3.834 0 1 IHAF COC(=O)c1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C)cn1C(=O)OC(C)(C)C 587650913 WXBMPWJJQUQSEA-UHFFFAOYSA-N 432.498 3.918 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccc2F)N1 587728631 TUQGYROHGIOKFQ-BBATYDOGSA-N 430.314 3.550 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587733422 OIFDROYVFXSWNM-YPMLDQLKSA-N 428.298 3.683 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587775878 AIUXTMUETLIFOB-HCQWSFJTSA-N 433.321 3.887 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1)N[C@@H](C)Cc1cc(Br)c(F)cc13 587792938 ITMSEBHHTOFTOM-ROEGVWPHSA-N 439.369 3.659 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4cccc(F)c4)[C@@H]3C2)n1C 653746420 MYIVBWHBNPYKLU-QFBILLFUSA-N 442.564 3.611 0 1 IHAF O=C(O)c1cccc2c1CCN[C@@H]2c1cc(Cl)c(I)nc1Cl 963128990 CPHSBRMQGYRYIW-LBPRGKRZSA-N 449.075 3.926 0 1 IHAF Nc1cccc(-n2c(N3CCN(c4ccc(Cl)cc4)CC3)nc3ccccc3c2=O)c1 1857562493 RZLQUHVWINXMGJ-UHFFFAOYSA-N 431.927 3.948 0 1 IHAF O=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O 1857636981 YUBFZHATGVEKOX-UHFFFAOYSA-N 448.519 3.802 0 1 IHAF c1cn2cc(-c3ccc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4C[C@H]5COC[C@H]5C4)cc3)c2n1 1911572950 HXAUKOJONYIXCH-KDURUIRLSA-N 437.507 3.521 0 1 IHAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@]3(C)Oc4c(c(O)cc(CO)c4CO)C[C@@H]23)C1(C)C 2356336877 RIYSRJBAAXWICD-DCDJFBNSSA-N 432.557 3.855 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C 2356471045 IZSOKVKTMKUCGT-JLWWKQHESA-N 448.644 3.735 0 1 IHAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc(C3=NCCO3)c(CO)c1O2 2356630684 ZSDLLDNVSGVBTP-VCZSDODDSA-N 429.557 3.568 0 1 IHAF CC1CCN(c2c(NCC3CCC(C(=O)NC4CCCCCC4)CC3)c(=O)c2=O)CC1 20418499 ZWYOVODFONCUKP-UHFFFAOYSA-N 429.605 3.576 0 3 IHAF O=C1c2ccccc2[C@H](c2nnnn2Cc2ccccc2)N1CCc1c[nH]c2ccccc12 95568172 OYFBMICTOHRKIS-XMMPIXPASA-N 434.503 3.991 0 3 IHAF N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(-n4ccnc4)c3)n2)c1 13474067 KUPOJJBTUCGDJK-UHFFFAOYSA-N 431.408 3.540 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 28528599 KZGFFOLRMVIQPW-GDLBMTQOSA-N 430.552 3.954 0 1 IHAF COC(=O)Oc1ccc2oc(=O)c(-c3ccc(OC(=O)OC)c(OC(=O)OC)c3)cc2c1 45498346 HTAYKVZLWLNCLN-UHFFFAOYSA-N 444.348 3.896 0 1 IHAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21 64539551 ZFCBHUHHDNYZEU-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3O4)cc(C)c2[nH]1 73296223 ZPQBARADSDTGBA-UHFFFAOYSA-N 435.528 3.771 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC[C@H](N)C3)c2c1Cl 95590460 AXMYGXTZBDOWIQ-NSHDSACASA-N 440.964 3.591 0 1 IHAF O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893387 KLGALKBSQXSOAD-FDFHNCONSA-N 448.910 3.756 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103018691 LLYKFTJDMLXUDK-XAFWJTJLSA-N 433.548 3.542 0 1 IHAF COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1 103239368 PPPOUAQYRUUFNJ-WIYYLYMNSA-N 436.487 3.654 0 1 IHAF COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCC(C(=O)O)CC2)cc1 116672454 PQPILKNDFPNCSN-UHFFFAOYSA-N 435.517 3.916 0 1 IHAF Cc1nn(Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(C)c1CC(=O)O 141648413 KNGBXCLWHHBUMS-UHFFFAOYSA-N 433.917 3.630 0 1 IHAF O=C(Nc1ncc(Cl)s1)[C@H](CC1CCCC1)n1cc(S(=O)(=O)C2CC2)cn1 141692399 ADXCGAPVQQHAMO-AWEZNQCLSA-N 428.967 3.689 0 1 IHAF CS(=O)(=O)c1cccc(-c2csc3ncnc(-n4nc5ccccn5c4=S)c23)c1 142956207 RFVNSHADNWTOPC-UHFFFAOYSA-N 439.547 3.930 0 1 IHAF CC1(COc2cc3c(cc2F)Oc2ccc(-c4cccnc4)cc2[C@@]32COC(N)=N2)COC1 148994719 QZKJVVRMYLAHNA-VWLOTQADSA-N 447.466 3.997 0 1 IHAF CC1(C)CCC[C@@H](COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)C1 216243074 CVEZJDWEHVZLEW-OAHLLOKOSA-N 438.565 3.979 0 1 IHAF CC1=C(C(N)=O)[C@H](c2ccc(OC(C)C)cc2)N2NC(SCc3ccccc3)=NC2=N1 473136645 TYRANVHZSNAKAO-FQEVSTJZSA-N 435.553 3.753 0 1 IHAF Cc1c(Br)cnc2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc12 586956203 ZGQBNYWVSOUGSE-UHFFFAOYSA-N 441.738 3.744 0 1 IHAF CN(C)/C=C(\I)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572561 VXEXOVLALSQEBF-MGRWCZRNSA-N 437.233 3.560 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587767111 ICWVLBLNGLEVKN-MZPVMMEZSA-N 429.330 3.799 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587773053 IXNAMZFPDRMSDO-JECHBYEQSA-N 429.330 3.799 0 1 IHAF CCOC(=O)C[C@@]1(c2cccc(F)c2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962638515 LGSGCTMTSKGQFB-RPBOFIJWSA-N 436.483 3.669 0 1 IHAF CCOC(=O)[C@H](Cc1ccccc1)[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962668847 OZHNJIQTGKPVRR-UFPGJGBJSA-N 432.520 3.797 0 1 IHAF COC(=O)c1nc(N)sc1[C@@]1(c2cccs2)NCCc2c(OC)ccc(Cl)c21 963269287 HROMYCOZBJTGID-IBGZPJMESA-N 435.958 3.673 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(c1cnoc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777806 PLKGGZAKRYKGAI-VWLOTQADSA-N 445.475 3.704 0 1 IHAF Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccc(F)cc2s1 1857593069 NRXVUQXFOLMTDS-UHFFFAOYSA-N 430.490 3.668 0 1 IHAF COc1ccc2cc([C@@H]3CC(c4cc(Br)ccc4O)=NO3)c3nnnn3c2c1 1857613143 GYVQFSARYQDSNV-SFHVURJKSA-N 440.257 3.620 0 1 IHAF Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 1911570342 AQJWYWBMOAQEKI-UHFFFAOYSA-N 429.528 3.614 0 1 IHAF O=C1[C@H]2C[C@@H](CN2C(=O)C2CC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 2356745608 MKEUQCJRPFIJOU-PKOBYXMFSA-N 446.425 3.890 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCCC[C@@H](O)[C@@H](O)C=CC(=O)O1 2356857415 SIIUNTXVEYCHPJ-FADBTOOJSA-N 428.610 3.783 0 1 IHAF Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC[C@H]4C)cc3C2=O)c1 28884608 PECITESBLGQWFT-LJQANCHMSA-N 433.552 3.786 0 1 IHAF COc1cccc([C@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1 40934119 LEAVYRRAEOVUSU-DEOSSOPVSA-N 447.514 3.669 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cccc(F)c2[nH]1 45285171 ZKMGIBHOEPRHRQ-OAQYLSRUSA-N 445.450 3.985 0 1 IHAF COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC 68247942 VZABYWQCSHQAKX-UHFFFAOYSA-N 441.491 3.856 0 1 IHAF CCCc1nc2c(NCCc3c(Cl)cccc3Cl)ncnc2n1CCNC(C)=O 82189881 ICZAOOHYWNWXLK-UHFFFAOYSA-N 435.359 3.876 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1OC)S2 95555185 BKWZAHOLBACJIV-GFHXCNCHSA-N 437.565 3.995 0 1 IHAF CCCn1c(-c2ccc(OCCCN(C)C)cc2)nc2ccc(N3CCN(C)CC3)nc21 95583098 KAYWGAARONMMLJ-UHFFFAOYSA-N 436.604 3.591 0 1 IHAF COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2cccc(F)c2)ncc1F 96283742 GFLJEIYYKHTWBI-GAJHUEQPSA-N 440.450 3.751 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(N(CC)c2ccc3ncn(C)c(=O)c3c2)c1F 143515073 UILUWCJMOMIDSJ-UHFFFAOYSA-N 436.484 3.521 0 1 IHAF C[C@@]1(c2cc(NC(=O)c3cnc(NCC(F)(F)F)cn3)ccc2F)CCSC(N)=N1 146667879 YTISVJNOJAZCLS-KRWDZBQOSA-N 442.442 3.509 0 1 IHAF CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@H](C)Cn1ccc(-c2ccc(F)cn2)n1 210460516 UCTMYARPCLQYDJ-QGZVFWFLSA-N 433.491 3.524 0 1 IHAF CCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1 299852790 XOHZXXIUIWVFAI-UHFFFAOYSA-N 445.479 3.998 0 1 IHAF O=C(NCCc1ccncc1)C1CCN(C(=O)c2cccc3c2[nH]c2ccccc23)CC1 299857336 NEAYIDFCBZLROI-UHFFFAOYSA-N 426.520 3.927 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299880419 MGAVNHXPIKKIOW-BHDDXSALSA-N 429.561 3.884 0 1 IHAF COc1ccc2cc3n(cc-2c1=NCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2 377811763 TVVGTYDADPWXRG-UHFFFAOYSA-N 431.536 3.940 0 1 IHAF Cc1nn(C)c(Cl)c1S(=O)(=O)NCCCN1c2ccccc2CCc2ccccc21 473135745 KBIGNMBTPFGMHQ-UHFFFAOYSA-N 444.988 3.987 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1CCCN1C(=O)c2ccccc2C1=O 587582740 NZKBORGOOMJMAQ-CTNGQTDRSA-N 429.428 3.799 0 1 IHAF COc1ccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963216590 AAXWZUYZJJPQFG-DYESRHJHSA-N 432.398 3.657 0 1 IHAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3cccc(-n4cccn4)c3)c2C2CC2)C1 1772570193 ACZSCUZJHAHPTO-UHFFFAOYSA-N 446.555 3.641 0 1 IHAF COc1ccc(S[C@@H]2C[C@@H](c3ccc(C)cc3)N(S(C)(=O)=O)C[C@H]2C(=O)O)cc1 1857566138 XMNPFTKICNRWMI-HSALFYBXSA-N 435.567 3.572 0 1 IHAF Cc1cnc2c(=N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)[nH]c(-c3c[nH]c4ncc(F)cc34)nc2c1 1857741862 BESBQOIHSSWQPR-IBYVOGSZSA-N 446.486 3.739 0 1 IHAF COCCC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)NCc2ccc(OC)cc2)C[C@H]1C(C)C 2356868435 XBLDBFASICYBSZ-GIWBLDEGSA-N 430.589 3.709 0 1 IHAF CC(C)CCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccccc1 2457822 IWSZOAYVYHFEOR-HXUWFJFHSA-N 432.318 3.809 0 1 IHAF CC1(C)C(=O)c2ccccc2O[C@@H]1N1CCN([C@@H]2Oc3ccccc3C(=O)C2(C)C)CC1 23478209 VGPSSCZRBLRGAG-PSWAGMNNSA-N 434.536 3.859 0 1 IHAF Cn1nc(C2=CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 26495827 MWMKLQFOQVUILF-HSZRJFAPSA-N 434.515 3.605 0 1 IHAF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=C3SCC(=O)N32)cc1OC 49072586 DSIVEZODFHYZPD-FCHUYYIVSA-N 436.533 3.879 0 1 IHAF NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCCC[C@@H]1O 51047944 AQAQDMCJHAROPH-YWZLYKJASA-N 441.963 3.924 0 1 IHAF in-vitro COc1ccc2c(c1)CCCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O 71405075 OLFPBASVCZUWSQ-UHFFFAOYSA-N 437.584 3.695 0 1 IHAF COc1cccc([C@@H]2CCc3cc(Oc4ncc(C(=O)NCCO)s4)ccc3O2)c1F 169710752 UKIZAAHNYTZERW-KRWDZBQOSA-N 444.484 3.872 0 1 IHAF CC1=C(C(N)=O)[C@@H](c2cccc(C(F)(F)F)c2)N2NC(SCc3ccccc3)=NC2=N1 473136025 MWQHAYZAFJEDMZ-QGZVFWFLSA-N 445.470 3.985 0 1 IHAF CCN1CCN(CCCNc2ccc(N=c3c(C(=O)O)c[nH]c4ccccc34)cc2)CC1 473152937 XMKDXYIOGDNUGH-UHFFFAOYSA-N 433.556 3.538 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(Br)ccnc2[nH]1 586946104 RCVHVRJKMXFAPD-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CN(C)C(=O)c1ccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2c1 586959097 IQQMZPLOLVOXKT-AREMUKBSSA-N 434.359 3.768 0 1 IHAF CS(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587000099 FPRLHZXCISVSFS-DJWKRKHSSA-N 435.299 3.671 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587773767 KXZTWNGPCKRODH-RBZFPXEDSA-N 433.321 3.883 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587854299 SNQPFUOBYVEAKQ-QLJPJBMISA-N 426.355 3.813 0 1 IHAF COc1ccccc1-c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587931785 MVMPSYDFAIKHDI-UHFFFAOYSA-N 449.532 3.926 0 1 IHAF CCCCc1ccc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)c(Br)c1 587936018 JEFJFUBDPFYUBH-LBPRGKRZSA-N 426.263 3.637 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4n[nH]c5ccccc45)c3)CC2)CC1 618009390 CJHBLVYUJJERAE-UHFFFAOYSA-N 446.643 3.814 0 1 IHAF COc1cccc([C@H](C(=O)NC(C)(C)C)N2CCc3c([nH]c4ccccc34)CC2=O)c1OC 653847494 HRXRTPAKBUARMX-HSZRJFAPSA-N 449.551 3.768 0 1 IHAF Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2)c2c(N)ncnc21 1857653709 SMIMVDMDKLRWOD-UHFFFAOYSA-N 426.402 3.813 0 1 IHAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CC2CCCCC2)cc1 61904574 WTCASRNLDALODG-QHCPKHFHSA-N 434.602 3.750 0 3 IHAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)cc1F 774920 CHMILKNQZOHUDK-NSHDSACASA-N 425.243 3.538 0 1 IHAF CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)[C@@H]1COc2cccc(OC)c2C1 3800232 GCJDLTIMRVUXDP-FQEVSTJZSA-N 446.613 3.778 0 1 IHAF O=C(NCc1nc(NCc2cccc(C(F)(F)F)c2)c2ccccc2n1)[C@@H]1CCOC1 12154821 DZXVOVFJVJOONR-OAHLLOKOSA-N 430.430 3.913 0 1 IHAF C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O 13807756 OBFAZXJZCQDBEH-OXQOHEQNSA-N 438.450 3.893 0 1 IHAF c1ccc(Cn2cnc3c(CCc4ncnc5c4ncn5Cc4ccccc4)ncnc32)cc1 26003112 FPPYADGSNDSYFO-UHFFFAOYSA-N 446.518 3.848 0 1 IHAF CC(C)c1cc(Cc2c(Br)cc(CC(=O)O)cc2Br)n[nH]c1=O 34842577 GPQLQJCVSFKHSX-UHFFFAOYSA-N 444.123 3.636 0 1 IHAF O=C1Nc2ccc(-n3cccn3)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45322226 ICHVHNPEPHNIGJ-IBGZPJMESA-N 434.349 3.761 0 1 IHAF O=C(N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCC[C@@H](O)C1 73277490 WVPBYOYZSBHJLJ-APWZRJJASA-N 436.339 3.755 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC 82209606 GXHZRPONIAIBCQ-UNMCSNQZSA-N 446.588 3.800 0 1 IHAF COC(=O)[C@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@H]2CC[C@H]1N2C 105517470 CBJOUDDJDVEZLS-MXEMCNAFSA-N 427.928 3.737 0 1 IHAF CNC(=O)c1ccc(-c2ccc3nnc(COc4ccnc5cc(OC)ccc45)n3c2)s1 139930819 CSMXLLRMUADVMZ-UHFFFAOYSA-N 445.504 3.953 0 1 IHAF CC(=O)Nc1cc(F)cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143828436 NQQTVSYLGFTXEC-HXUWFJFHSA-N 438.459 3.967 0 1 IHAF CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 223641702 OQOURUHLVDJRGF-PZJWPPBQSA-N 441.528 3.971 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@H]1c1ccc(Br)cc1 254042191 CHUKXJUVKMGSDF-IDZYALCFSA-N 443.385 3.994 0 1 IHAF Cc1cc(Br)cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c12 587203782 UFJKZYGAMDKXOH-OAHLLOKOSA-N 432.274 3.556 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)CC2=O 587464519 RUYRCSIVJNYKAJ-IBGZPJMESA-N 443.443 3.664 0 1 IHAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c(F)c2)CC1 587568472 MCMQOHOTRMUOER-WIOPSUGQSA-N 434.467 3.986 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(c3cccc(F)c31)c1c(ccc(OC)c1OC)C[C@H](C)N2C 962641553 STUXNMASHKLZEY-LFPIHBKWSA-N 426.488 3.771 0 1 IHAF C[C@@]1(CC(=O)NC2CCCCCC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697065 KPYUSOSTTDBAHY-PXNSSMCTSA-N 430.442 3.888 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@@]1(c3ccccc3C2=O)c2c(F)cccc2C[C@@H]2CCCN21 963104822 MGNXSTTYOAOZNM-QWXGXRTQSA-N 428.463 3.963 0 1 IHAF COc1cc2c(cc1OC)[C@@H](c1cc3c(cn1)OCCC3)N(C(=O)c1ccccc1N)CC2 963139725 HWWNTDIRSAQNEW-VWLOTQADSA-N 445.519 3.794 0 1 IHAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1c(F)ccc(Cl)c12 963183057 SDCPHLVJXXIJBK-QGHHPUGFSA-N 449.187 3.946 0 1 IHAF Cc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963215197 AYWLOTGDWFLBCA-PDXMSLCASA-N 430.504 3.887 0 1 IHAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2c1SCC2 1857610582 IABNXGAZEYXKNH-VOGSPBGVSA-N 439.516 3.530 0 1 IHAF O[C@@H]1CC[C@@H](Cc2cc(COc3ccccc3)on2)O[C@H]1CN(CC1CC1)CC1CC1 2356628475 UYBZPLOFDRUEAT-CAOCKLPOSA-N 426.557 3.827 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]3CC[C@H]4C(C)(C)[C@H]1C[C@@]234 2356784378 OJDPMAQZWZFCNX-QZRXKGKASA-N 432.513 3.672 0 1 IHAF Cc1cccn2c(CN[C@@H]3CCCC[C@H]3c3ccccc3)c(C(=O)N3CCOCC3)nc12 55036479 FYQKYHDWTFLVLN-FCHUYYIVSA-N 432.568 3.931 0 3 IHAF CC(C)Oc1ccccc1N1CCN(Cc2nc(CN3CCCCCC3=O)co2)CC1 13817443 LNUAEDPBKADXTB-UHFFFAOYSA-N 426.561 3.687 0 1 IHAF CN1CCN(CCNC(=O)c2[nH]c3ccccc3c2Sc2ccc(Cl)cc2)CC1 20466674 BLIACQYOQPNEOM-UHFFFAOYSA-N 428.989 3.950 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1 26662940 LQQDSMJCYIHUKL-TYBLODHISA-N 443.528 3.914 0 1 IHAF C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N1CCOCC1 40565020 ATTJXWVUQQZVGI-JPYJTQIMSA-N 437.540 3.836 0 1 IHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069564 KQHAEAHOHVMESF-QGZVFWFLSA-N 430.526 3.549 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccncc1)C[C@H](CC1CCCCC1)N2 82204488 URQJYLMAOOXLDF-QFIPXVFZSA-N 445.567 3.830 0 1 IHAF Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1 84597552 HIKMLZGDNIUJMD-AHWVRZQESA-N 441.575 3.762 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CN(CC2CC2)C1 95865427 HXXMQALMGHXRBG-DEOSSOPVSA-N 449.570 3.839 0 1 IHAF COC(=O)c1c(NC(=O)CSc2cccc(OC)c2)cnn1CCc1ccccc1 96283155 CSXDJRPHZHJGQF-UHFFFAOYSA-N 425.510 3.652 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccccc3F)cc2)c1 100108301 ZPUUYYXRCIZCGY-UBRQYEGLSA-N 438.524 3.630 0 1 IHAF CC(C)c1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCCN2CCN(C)CC2)cc1 104186678 ALQQMBANBMLDRU-AZGAKELHSA-N 448.611 3.656 0 1 IHAF C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccccc1 116740093 LERLOJVODPRXBO-QGZVFWFLSA-N 435.524 3.529 0 1 IHAF C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)[C@@H](C)CN1 142882436 JCHKNLLUGJTBFB-GJZGRUSLSA-N 435.482 4.000 0 1 IHAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc([C@]4(O)CCOC4)ccc3Cl)nnc12 145969067 QIYPZFHFIZFYKM-IBGZPJMESA-N 449.820 3.928 0 1 IHAF O=C(Nc1cc(C2CCNCC2)nn1-c1ccc(C2CC2)cc1)c1cnn2cccnc12 204745044 LCNSSRVYBPQYSI-UHFFFAOYSA-N 427.512 3.512 0 1 IHAF CCC1=CC[C@H](COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1 261103247 GWPVHKWGFUKZDW-INIZCTEOSA-N 436.549 3.899 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299879892 LKHKTNPLLJKPTQ-BSDZUQITSA-N 439.556 3.642 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299886140 WRMITBKVIRANBZ-SHYLOCHGSA-N 440.540 3.709 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CNC4CCN(Cc5ccccc5)CC4)[C@@H]3[C@@H](O)[C@]21C 504694916 NILKEYZRQOIGIQ-CFDNVXEASA-N 438.612 3.526 0 1 IHAF biogenic COc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1Cl 586942594 NKMGGHAPNHXCHF-UHFFFAOYSA-N 436.740 3.527 0 1 IHAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586963369 LUHAQRXNOZAFAX-LBPRGKRZSA-N 432.449 3.904 0 1 IHAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c2cn1 586968985 RSLFZIFLQBAXEA-KBPBESRZSA-N 436.541 3.816 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4nc(Cl)c[nH]c-4n3)ccc2s1 587035370 SQOLAJXTYLFOCD-UHFFFAOYSA-N 445.888 3.505 0 1 IHAF CS(=O)(=O)c1cc2c(nc1O)CCc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587209873 VXKIEEOEHUGRRS-UHFFFAOYSA-N 428.469 3.716 0 1 IHAF COc1cc(-c2nc3c(C)c(Br)cnc3[nH]2)ccc1OCC(=O)NC(C)C 587226722 XOMGLODSXQCLMR-UHFFFAOYSA-N 433.306 3.608 0 1 IHAF CCC1=C(C)N[C@@H]2N(CCC[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)C1=O 587344548 GYQGFTJBRHYCAA-SDUSCBPUSA-N 436.483 3.865 0 1 IHAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610917 YJSXYWIQRNBGNS-SYZRHNAJSA-N 444.505 3.807 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3CO)c(=O)c3ccccc23)c(O)c1 587667993 XBYRANUYGWFDEX-UHFFFAOYSA-N 443.503 3.796 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759774 VMDFDSCXYRVPBU-XUSGNXJCSA-N 446.320 3.816 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760471 KIOHSNCUWXXXFW-GTJPDFRWSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCOCC3)nc3ccccn23)N1 587775199 PPIQFLSWHORDPN-YJYMSZOUSA-N 445.336 3.696 0 1 IHAF CCOC(=O)CC[C@@]1(c2ccc(OC)c(OC)c2OC)NCCc2ccc(F)c(C)c21 962140943 ADTCNMYWPDSOPP-DEOSSOPVSA-N 431.504 3.893 0 1 IHAF Cc1nn(C[C@]2(C)c3c(F)cccc3C[C@@H]3CCCN32)cc1I 963094974 BWPVMTZFIYAILM-KBXCAEBGSA-N 425.289 3.871 0 1 IHAF CC(=O)N1CCC(OCc2cncc(-c3cnc4c(c3)CCCN4C(C)=O)c2Cl)CC1 1772612433 BQYRAAHENLVKMP-UHFFFAOYSA-N 442.947 3.624 0 1 IHAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(NC(C)(C)C)nc13)C(=O)N2C 1857601141 UWXALIJYURYGEY-UHFFFAOYSA-N 440.525 3.845 0 1 IHAF Cc1cncn1CCCNC(=S)Nc1ccc(OCCCCc2cc[nH]c(=N)c2)cc1 1857636854 PPTOYYWZYXVDEK-UHFFFAOYSA-N 438.601 3.777 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356288434 DHWOKRBYMSVEGP-XPNTWCBSSA-N 425.529 3.779 0 1 IHAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)C1CCCC1 2356313075 PDXFAIVRSNOIAK-HYBUGGRVSA-N 428.481 3.753 0 1 IHAF CC(=O)O[C@H]1C(=O)[C@@]2(C)CC[C@H]3[C@H]2c2cc(C)c(Br)c(O)c2[C@@]1(O)C3(C)C 2356721127 VFLWFNVWOYAEPD-SGAMZWLTSA-N 437.330 3.705 0 1 IHAF C[C@@H]1OC(=O)C2=C1[C@H](O)C[C@H]1[C@]2(C)[C@H](O)C[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12CO 2356801006 QJJOGKCSJQTXOP-VQLMECJXSA-N 432.601 3.601 0 1 IHAF CC(C)Cn1c(=O)c2sccc2n2c(CCCC(=O)NC3CCC(C)CC3)nnc12 6868490 AWPTVFVDIFPYDI-UHFFFAOYSA-N 429.590 3.779 0 1 IHAF COCC(=O)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1 13671599 UWMXSEPOOAWMGK-UHFFFAOYSA-N 434.237 3.563 0 1 IHAF O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccc2)nn1CC1OCCO1 26576564 HOOPNCCFKSIVCO-UHFFFAOYSA-N 442.855 3.594 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)CC2)c(C)c1 26771781 SVKLPRDZURGQKV-APHVZHPCSA-N 438.612 3.710 0 1 IHAF biogenic Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)CC2)cc1C 37242829 ZZSQDHGSNRGFRY-QVJNIVMYSA-N 438.612 3.710 0 1 IHAF biogenic COCCN(CC1CC1)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12 40898431 SFAPIRSVXCYDJJ-UHFFFAOYSA-N 425.533 3.597 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 70454033 IQDIERHFZVCNRZ-MEYDDXOOSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1NS(=O)(=O)c1ccc(C)cc1 73163917 QZDKZPDCVTYPII-UHFFFAOYSA-N 426.542 3.900 0 1 IHAF COc1cccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NCc3ccccc3)n2)c1 82192262 GEAMWLFJMBUGAM-FQEVSTJZSA-N 433.537 3.881 0 1 IHAF CC(C)[C@@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206648 LJJZYCFVTBUREP-IBGZPJMESA-N 444.491 3.507 0 1 IHAF CC(C)n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2ccccc2c1=O 88346033 PHTSYRPMHQTRAP-UHFFFAOYSA-N 426.480 3.725 0 1 IHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@H]1C 95690752 JELNQRUVVFGWSZ-PNCHPQGNSA-N 445.604 3.641 0 1 IHAF NC(=O)CN1CCN(c2cc(Cl)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1 114592375 MOJRSFNXPDJUEB-UHFFFAOYSA-N 440.906 3.941 0 1 IHAF CCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1 169698058 KDTCCUCQJBWMAC-UHFFFAOYSA-N 446.558 3.705 0 1 IHAF Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c(Cl)ncnc2Cl)ccc1C(=O)O 219904136 SNKGBXPGONRDQR-KTZMUZOWSA-N 432.267 3.653 0 1 IHAF FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc([C@@H]3CCCNC3)n2)C1 221718008 SKVWGAYKWDVXNG-GFCCVEGCSA-N 428.409 3.946 0 1 IHAF CCC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1 255259972 PUDPYOFDCFHWSX-NQTHUHKHSA-N 446.584 3.536 0 1 IHAF O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 261156449 QBQZCKZJIWENBM-XUTJKUGGSA-N 442.600 3.965 0 1 IHAF Nc1cc(C(=O)O)ccc1Cc1nc2cc(Br)c(Br)cc2[nH]1 587249735 LPOJFPSSDCRJDL-UHFFFAOYSA-N 425.080 3.959 0 1 IHAF Cn1c(C(F)(F)C(=O)O)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551228 YVCYVCLYZMXYHU-DYESRHJHSA-N 429.375 3.784 0 1 IHAF C[C@]1(c2ccc(NC(=O)/C=C/C(=O)O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579561 OUGAAVPLXXGASC-LLYJWUDESA-N 445.427 3.849 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723179 WKVZERCHENRWGU-SKLCBMLGSA-N 441.203 3.640 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc3nc(O)n(c13)CC[C@H]2N=O 587778954 PCWCWVNCIIBSPQ-HGBAJMFGSA-N 445.292 3.960 0 1 IHAF COc1cc([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c(Cl)cc1OCC(=O)O 962636400 SEMNGRXQIWHRJV-GTJPDFRWSA-N 435.904 3.795 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(Cl)cc3-n3cncn3)N12 962673044 VBJCMGGESNGRKH-NZQKXSOJSA-N 433.899 3.657 0 1 IHAF COc1ccc(CNC(=O)c2cc([C@@]3(C4CC4)NCCc4c3c(C(C)C)nn4C)c[nH]2)cc1 962915748 BKMOMBQIQZOPNM-AREMUKBSSA-N 447.583 3.610 0 1 IHAF Cc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963215190 AYWLOTGDWFLBCA-GCNWSHLZSA-N 430.504 3.887 0 1 IHAF Cc1cc2c(cc1O)[C@H](c1cccc(OCCCN3CCC[C@H](C)C3)c1)N[C@H](C(=O)O)C2 963490480 KENYKUUFCNCNCH-XPEQFSOGSA-N 438.568 3.890 0 1 IHAF O=C(N1CCc2cnc(NC3CCOCC3)nc2C1)N1CCC[C@@H]1c1ccc(F)cc1 1772603284 CXAZNSYQAITHJY-OAQYLSRUSA-N 425.508 3.522 0 1 IHAF COc1ccc(S(=O)(=O)N(Cc2ccc3nonc3c2)c2ccccc2)cc1OC 1772604412 YALALDQOBFIFKN-UHFFFAOYSA-N 425.466 3.636 0 1 IHAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H]1CCC(=O)N1CCSCC1 1857769182 PYCAJFMYSOAION-LJQANCHMSA-N 445.947 3.993 0 1 IHAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3[C@H]4C=C[C@@](CC2)([C@@H]2C(=C4)OC(=C4OC(=O)C(C)=C4OC)[C@H]2C)N13 2356442816 QYZWUNJUVNSILT-FBXUPNNSSA-N 439.552 3.794 0 1 IHAF CC(=CC=C[C@H](C)CC(C)(C)[C@@H]1O[C@H](C)[C@H](O)[C@@H]1C)[C@@H]1O[C@H](CC(=O)O)C[C@@H](O)[C@H]1C 2356791596 ITANKBFQGQTKOH-LESPYIQISA-N 438.605 3.955 0 1 IHAF CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 2356855444 RDMJOBCRLZXAAQ-RBZQAINGSA-N 429.568 3.847 0 1 IHAF Cc1nc(NCc2cnn(C)c2C)sc1-c1ccn(C[C@@H]2COc3ccccc3O2)n1 12129859 ZDDUEGFALRTHOW-QGZVFWFLSA-N 436.541 3.809 0 1 IHAF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O 26568279 GSAQRKUOGUGHHL-VSKRKVRLSA-N 425.525 3.794 0 1 IHAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(OCc2ccccc2)c1 27205746 QORDBJCUPBOKCN-KRWDZBQOSA-N 445.523 3.549 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2Cl)CCO1 27704571 SGEPBJGKGOHLHC-OAHLLOKOSA-N 438.355 3.605 0 1 IHAF NC(=O)CN1C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21 28237774 OREYHRFTKKKARD-QFIPXVFZSA-N 440.478 3.588 0 1 IHAF COc1ccc2nccc(-n3ncc4c3CC[C@@H](NCc3ccc5c(c3)OCCO5)C4)c2c1 28703198 MVWGUNGHFFTYIP-LJQANCHMSA-N 442.519 3.847 0 1 IHAF CCCCN(C)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1ccc(OC)cc1 34860250 WEFZYZHUHWGACA-DHIUTWEWSA-N 440.540 3.881 0 1 IHAF CC(=O)SCC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 35920212 BKMWKPSIAMDBIH-UHFFFAOYSA-N 433.429 3.848 0 1 IHAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3ccncc3)c3ccccc32)CC1 36188222 COUJBINMEWMUHW-UHFFFAOYSA-N 446.942 3.857 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccccc3C)n2)C1 82069358 FYSGXQLLMOKXGR-LJQANCHMSA-N 427.545 3.825 0 1 IHAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95687610 XMDJCMUZYGSESQ-IEGUWTFLSA-N 445.604 3.641 0 1 IHAF CCc1cc(-c2noc(-c3cc(CC(C)C)nc(OC)c3)n2)cc(C)c1OC[C@@H](O)CO 139413105 OKGLQXNZDYVFTE-FQEVSTJZSA-N 441.528 3.609 0 1 IHAF Cn1cc(-c2cc(CN3CCCS3(=O)=O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O 146409621 VTTCUXGVQMMPBI-UHFFFAOYSA-N 449.532 3.861 0 1 IHAF O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1/C=C/c1ccccc1)NO 147357989 MCSKWFPFTLAJTE-MDZDMXLPSA-N 428.539 3.843 0 1 IHAF O=C(Nc1ccc2ncoc2c1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168557660 IAYPHSIENLCDJM-IYRWYFENSA-N 448.567 3.587 0 1 IHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1 586931659 IHGFEIKXODYZRD-UHFFFAOYSA-N 437.521 3.971 0 1 IHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc(O)c2[nH]1 586978521 VRLWOEUACAAJQR-JTQLQIEISA-N 427.096 3.742 0 1 IHAF COc1cc(-c2nc3cc(Br)c(C)nc3[nH]2)ccc1OCC(=O)NC(C)C 587225624 TXKKEERCYDHPEY-UHFFFAOYSA-N 433.306 3.608 0 1 IHAF O=C(Cc1ccccc1)NCCc1nc2c(Br)ccc(Br)c2[nH]1 587228989 XAVURVGAGQNROP-UHFFFAOYSA-N 437.135 3.989 0 1 IHAF C[C@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582221 KREFBJSISNBTTM-WIOPSUGQSA-N 427.412 3.699 0 1 IHAF CN(CCc1cnn(-c2nccc3c(O)ncnc23)c1)Cc1ccc(Cl)c(Cl)c1 653720558 TWKOGDIJEBKSKF-UHFFFAOYSA-N 429.311 3.897 0 1 IHAF O=C(O)CCCOc1cccc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962622057 APTAZDICOIUFFP-DNVCBOLYSA-N 439.386 3.517 0 1 IHAF CC(C)OC(=O)c1ncccc1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691720 CSQMLWPOWMOCCY-JXFKEZNVSA-N 440.393 3.667 0 1 IHAF CCCOc1ccc([C@]2(CN)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963175576 HCCKEYSTVAUKOJ-QUCCMNQESA-N 442.865 3.949 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3nc(C4(c5coc(C6CC6)n5)CC4)[nH]c3n2)C1)N1CCCC1 1772636945 MDEYGIFRLIYPKW-QGZVFWFLSA-N 446.555 3.742 0 1 IHAF COc1cccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)c1 1857580307 ZJFHPZCFLNJSIZ-UHFFFAOYSA-N 448.504 3.934 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)NC(=N)S[C@@]2(CO)C[C@H]21 1857612501 SYUXGKTZZPXWFX-GDIGMMSISA-N 438.887 3.503 0 1 IHAF COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(CCN1CCOCC1)C2)OCO4 1857635405 NKNGWZQNZDHYGX-UHFFFAOYSA-N 448.519 3.905 0 1 IHAF Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@@H](CO)C2)c1 1857636901 CIRINRRRKRRGOS-GOSISDBHSA-N 438.519 3.593 0 1 IHAF CCN(CC)[C@@H](C)CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857760889 QUFBFSMDTSFORH-INIZCTEOSA-N 434.569 3.980 0 1 IHAF CC(=O)OC[C@H]1[C@@H]([C@H]2C[C@@H](OC(C)=O)CC2=O)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356304630 WQGKVJBRHWQVGQ-FKULMBCPSA-N 448.556 3.947 0 1 IHAF CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)c(Cl)c2)n(CC)c1=O 13860287 GNZRIKLDJQUCNW-UHFFFAOYSA-N 445.951 3.551 0 1 IHAF COc1cc([C@H]2CC(=O)c3c(n(O)c4ccc(Cl)cc4c3=O)C2)cc(OC)c1OC 27091548 IOMFLGBQEBUJLR-LLVKDONJSA-N 429.856 3.831 0 1 IHAF CN1CC[C@@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn45)cc32)C1 45291167 WWOYOTWDYWUFHF-CYBMUJFWSA-N 434.974 3.741 0 1 IHAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@H]1c1cccc(Br)c1 49037699 AGTUUZMFMGDKFY-HOTGVXAUSA-N 446.732 3.886 0 1 IHAF CCOC(=O)CNC(=O)OCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 72180862 LZDYFDWGLAHCDX-UHFFFAOYSA-N 440.374 3.853 0 1 IHAF O=C(O[C@H]1CCCC[C@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 73199820 RBIHDOWZSOPZCE-RPBOFIJWSA-N 445.567 3.941 0 1 IHAF COc1cccc(NC(=S)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1 95596095 SFFGLZUEKWNMKK-UHFFFAOYSA-N 442.516 3.668 0 1 IHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@@H]1C 95687614 XMDJCMUZYGSESQ-STSQHVNTSA-N 445.604 3.641 0 1 IHAF O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1 103258084 VHEIFGHKUIPCMK-UHFFFAOYSA-N 448.530 3.787 0 1 IHAF CCNC(=O)[C@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)OC)c(C)c12 118739001 RSPWNVADGRXFSO-NSHDSACASA-N 432.477 3.572 0 1 IHAF CCCn1cc2c(n1)N=C(NC(=O)Nc1cccc(Cl)c1)[C@H]1N=C([C@H]3CCCO3)N=C21 207683473 AQJYVSDITBKWSI-WBVHZDCISA-N 439.907 3.561 0 1 IHAF in-vitro CN1C[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccc(F)cc4)c3cn2)[C@H](c2ccccc2)C1 219745741 IYVJTBRINRZBSF-PZJWPPBQSA-N 430.487 3.983 0 1 IHAF Cc1ccc(-c2ncccc2C)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2ncc(F)cn2)C3)n1 226083171 RNRTVCRQNQUCFQ-QRFRQXIXSA-N 433.487 3.762 0 1 IHAF CC1=CC(=O)O/C1=C\[C@H]1O[C@@]1(C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23 238750428 SMFSXHJALNMWKP-CBLUCDBSSA-N 430.541 3.820 0 1 IHAF CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@@H]5[C@H]4C=C3)CS2)cc1 299811114 BTBYZXNVMLSMTQ-UAJVWFMBSA-N 433.577 3.913 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Cl)nc1N1CCOCC1 587552038 MMJBZSFLGQURFF-KNQAVFIVSA-N 438.867 3.980 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723288 WOEOWWYMBRVSBZ-BWKAKNAASA-N 441.203 3.640 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587771554 UALAUDCXLKNIQA-GGBNCZTISA-N 431.305 3.548 0 1 IHAF O=C1COc2ccc(S(=O)(=O)N3c4ccccc4COc4cc(F)ccc43)cc2N1 653719013 BKJYVCPUKCJUBJ-UHFFFAOYSA-N 426.425 3.576 0 1 IHAF CCOC(=O)[C@@H]1CN(C)CC[C@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961750960 QRZOQDZLMJIFJX-CPJSRVTESA-N 443.588 3.548 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21[C@@H]2[C@H]3C[C@H]4[C@H]2C(=O)[C@@H]2[C@H]4[C@H]3[C@H]21 963862790 GZMMYMWREZHESW-MMCGRWHZSA-N 449.547 3.784 0 1 IHAF COc1cccc(-c2ccc(Cl)c(C(=O)Nc3cc(C(N)=O)nn3-c3ccccc3)c2)n1 1772654362 WIOIZVPBAVBFAH-UHFFFAOYSA-N 447.882 3.948 0 1 IHAF CCCN1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C)no5)cc4[nH]3)c2)CC1 1857560804 BWYVUFVBJMUEOM-UHFFFAOYSA-N 432.532 3.588 0 1 IHAF COCCOCCOCc1ccc2c(Br)cc(Br)c(O)c2n1 1857633353 VYFPDHXYLAEFFG-UHFFFAOYSA-N 435.112 3.645 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccccc2Cl)C[C@H]1O 2356301507 KTDIEEDTMGSALL-BZRIBIQUSA-N 441.934 3.626 0 1 IHAF Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2C(=O)N1CCOc1ccccc1 95603808 UEWYXQWIWBCVIR-HSZRJFAPSA-N 425.492 3.903 0 3 IHAF CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 26746348 RGJHUVJQGAAZLK-CLYKQLRXSA-N 428.576 3.955 0 1 IHAF in-vitro Cc1ccc(Cl)c(O[C@@H](C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 28347597 TXNHLEQUNFKGIN-KKSFZXQISA-N 429.948 3.757 0 1 IHAF CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1cnccc1C(=O)O2 84596636 CXATWLVOEUMHKK-UHFFFAOYSA-N 449.486 3.965 0 1 IHAF O=C(NCc1cn(Cc2ccccc2)nn1)Nc1ccc(C(=O)NCc2ccccc2)cc1 84759220 UOIXDYLZODOUQH-UHFFFAOYSA-N 440.507 3.578 0 1 IHAF CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1 96921493 QPSNVITYWXTYLX-QFIPXVFZSA-N 441.597 3.748 0 1 IHAF CC[C@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccccc1OC(F)F 146102726 HNPLFVDQAVCPLO-KRWDZBQOSA-N 447.482 3.737 0 1 IHAF CC1(C)CC=C(c2cc(C3(C(N)=O)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146882960 MYSVDGWDGUVAKM-UHFFFAOYSA-N 447.539 3.661 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(O)(CSc2ccncc2)CC1 169329146 WQRVZEYURNXNER-UHFFFAOYSA-N 433.382 3.696 0 1 IHAF O=C(NC1CCCC1)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701702 YRBBKLUCNNADSQ-UHFFFAOYSA-N 443.511 3.812 0 1 IHAF O[C@](Cn1cnnc1)(c1ccc(F)cc1F)C(F)(F)c1cnc2cc(Cl)ccc2n1 169709977 KSUCBNRQDLUBLI-GOSISDBHSA-N 437.784 3.833 0 1 IHAF C[C@H](N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 211106746 ADECUQYWGSIQCQ-AWEZNQCLSA-N 436.947 3.590 0 1 IHAF CCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncnc(OCC4CC4)c3OC)C2)cc1 261073473 AMWOGDANVYBQDI-JXFKEZNVSA-N 440.544 3.519 0 1 IHAF COc1c(OC2CCCC2)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 261144958 NRFORYQNYLAVDG-HRAATJIYSA-N 440.544 3.661 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]1)[C@@H](C2)C3=O 587421425 KUMBXPZULLWZEE-AOMKIAJQSA-N 448.441 3.969 0 1 IHAF Cc1ccc(OCC(=O)n2ncc3ccc(Cl)cc3c2=O)c(-n2nc3ccccc3n2)c1 587652732 GWAPLKYXARQCJE-UHFFFAOYSA-N 445.866 3.811 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587763385 YHDQYHXKXGVJCU-ZSEKCTLFSA-N 431.305 3.515 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H]([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)COC1(C)C 962711831 NGFOZZMDBYZJQH-XHSDSOJGSA-N 428.451 3.745 0 1 IHAF COc1ccccc1[C@]1(c2ccc(C3OCCO3)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962907708 IKGBZOKRGXJRPZ-BKMJKUGQSA-N 449.478 3.771 0 1 IHAF CCC[C@@H](C)COc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)OCO3)C(=O)OC)cc1 1772643927 OWCIDIUBMWLQSM-WAIKUNEKSA-N 427.497 3.803 0 1 IHAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccncc2)c1 1857610546 BLOPQWROXRGNDE-PKTZIBPZSA-N 437.503 3.767 0 1 IHAF COc1cccc2nc(C[C@@H]3CN(C(=O)NC4CCCCC4)CC[C@@H]3CC(=O)O)[nH]c12 2356305928 UCTFHRWGXNWFKR-HZPDHXFCSA-N 428.533 3.569 0 1 IHAF CC(=O)O[C@@H]1OC[C@@]23[C@@H]1CCC[C@H]2[C@@]1(C[C@H](c2ccoc2)OC1=O)[C@@H](C)C[C@H]3OC(C)=O 2356863058 UPIGMSCHLUFHCB-PIHGSXENSA-N 446.496 3.548 0 1 IHAF COc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1 1642332 ONYBCDREBRLIKV-UHFFFAOYSA-N 425.923 3.608 0 1 IHAF Cc1cccc(C)c1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21 12875182 HPGLYWSIKIPNAN-UHFFFAOYSA-N 437.540 3.974 0 1 IHAF COC(=O)CCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1 64527275 CPRBKHRDCHFEQX-UHFFFAOYSA-N 428.489 3.995 0 1 IHAF Cc1ccc(C(=O)N[C@@H](C)CN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1 72139963 NOZZPTXKMBGQAA-INIZCTEOSA-N 426.948 3.747 0 1 IHAF O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccc(F)cc1)C[C@H](CC1CCCCC1)N2 82208770 RNRHZSMZYMVLNR-FQEVSTJZSA-N 426.536 3.784 0 1 IHAF Fc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12 117692682 IEPYZPJZYINELK-UHFFFAOYSA-N 432.507 3.782 0 1 IHAF N#Cc1nc(C(=O)NC[C@@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3ccc(F)cc3)cc12 146727071 ZFKJTWWTFDTGHS-GOSISDBHSA-N 435.411 3.584 0 1 IHAF CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@](C)=O)cc2)c1 169310061 ORNNKGOCLOYMKO-LJAQVGFWSA-N 446.525 3.641 0 1 IHAF COc1cc(NC(=O)[C@H](CC(=O)c2ccc(C(C)C)cc2)N2CCOCC2)cc(OC)c1 169333753 JEHXOVWZOPNFRZ-QHCPKHFHSA-N 440.540 3.740 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C(C)C)ncc3Cl)C2)cc1 261082466 BWYGFDKPSIZAQN-HNAYVOBHSA-N 431.968 3.829 0 1 IHAF O=C(COc1ccccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1)Nc1ccccc1F 587154848 SSJDGKXYGMITKK-UHFFFAOYSA-N 441.440 3.633 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cncc(F)c5)[nH]c4c3)cc2)CC1 587176725 DSVWRDUMXTZIMQ-UHFFFAOYSA-N 444.514 3.764 0 1 IHAF Cc1ccccc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591657 FXWSAGDVYPAONP-JYFHCDHNSA-N 431.488 3.890 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(NN)cc3)c(=O)c3ccccc23)c(O)c1 587666070 ZLDAILMXEVMMLE-UHFFFAOYSA-N 443.507 3.589 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cc(C)nn3C)c(=O)c3ccccc23)cc1OCC 587671146 YFIVBHNGQVTDHR-UHFFFAOYSA-N 432.480 3.591 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587720846 ODDZEKKULUTJKE-LZVRBXCZSA-N 430.268 3.632 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O 587862992 OTBWZSAOIRENAX-IBGZPJMESA-N 447.413 3.671 0 1 IHAF C=CC(=O)Nc1ccccc1[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21 1772613773 SQCWRKWHNFSKLS-KRWDZBQOSA-N 439.878 3.971 0 1 IHAF CC(=O)OC[C@@H](CCC=C(C)CO)CCC[C@H](CCCC1=CCOC1=O)COC(C)=O 2356427810 NPBNPINBNGLHLS-FCHUYYIVSA-N 438.561 3.888 0 1 IHAF CC(C)=CCc1c(O)c(CCC(C)(C)O)cc2c1O[C@@H](c1ccc(O)cc1)[C@@H](O)C2=O 2356776856 XUQGFRBMGZLEFD-GOTSBHOMSA-N 426.509 3.987 0 1 IHAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)Nc1ccccc1 61924213 LRPKYNDVXWIRPA-JNHSIYEJSA-N 432.524 3.527 0 3 IHAF O=C1CC2(CCCC2)CCN1OCCCN1CCN(c2nsc3ccccc23)CC1 13820867 AAKNNWSCDBHEJI-UHFFFAOYSA-N 428.602 3.923 0 1 IHAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 25199802 FIUCEEBVXWHODJ-FXAWDEMLSA-N 425.554 3.893 0 1 IHAF biogenic N[C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 72142698 ULPHTBRVXJBSIQ-HNNXBMFYSA-N 433.459 3.700 0 1 IHAF CCCN1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95690753 JELNQRUVVFGWSZ-IUKKYPGJSA-N 445.604 3.641 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95894030 CKHKPLFTEWBJAX-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2 95913527 ZYNLNKHTPOEPDQ-WACRDIBOSA-N 438.432 3.785 0 1 IHAF biogenic,in-vitro CC(C)(C[C@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1 103250790 BKTGHYFKGYEFMO-LJQANCHMSA-N 441.475 3.565 0 1 IHAF CC(C)c1cccc([C@@H]2C[C@H](NC(=O)c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1 114340407 RGHDCEWWRDGKOC-RPWUZVMVSA-N 435.568 3.850 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)cc1 140502065 VXBZBEVCCZSBPL-ZEQRLZLVSA-N 430.589 3.688 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 169336552 UOAMDMGCBWZRMH-CRAIPNDOSA-N 443.931 3.900 0 1 IHAF FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc([C@H]3CCCNC3)n2)C1 221718060 SKVWGAYKWDVXNG-LBPRGKRZSA-N 428.409 3.946 0 1 IHAF CN1C[C@@H](Cc2ccccc2)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 261079576 BMPLKXVLBXLHHK-SIKLNZKXSA-N 425.536 3.918 0 1 IHAF COc1cc([C@@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 261190804 ZBVVNDISBWHLSA-HKFLSJHISA-N 444.535 3.871 0 1 IHAF CC1=CC[C@@H](C(=O)OCc2ccccc2)[C@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)C1 299868625 RYCGXWUSGIURLV-NHCUHLMSSA-N 427.522 3.516 0 1 IHAF Cc1c(C(=O)Nc2ccccc2)sc2[nH]c(CS(=O)(=O)c3ccccc3)nc(=O)c12 554777926 OPWZERYGADBUSQ-UHFFFAOYSA-N 439.518 3.519 0 1 IHAF O=S(=O)(NCc1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccc2c(c1)OCCO2 586942225 TXYAJNZNSFTPRS-UHFFFAOYSA-N 437.477 3.605 0 1 IHAF Cc1cnc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc2c1 586978440 SBBSQLXSEHQIDY-NSHDSACASA-N 426.112 3.739 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550688 BLMFKTSICUWABR-PGRDOPGGSA-N 425.824 3.861 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3)nc2c1 587786364 QFSSPSWWRZICBF-MSOLQXFVSA-N 427.526 3.585 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 587872661 QCWWAPZNCGESAZ-UHFFFAOYSA-N 443.500 3.561 0 1 IHAF c1ccc(-c2csc3nc(O[C@@H]4C[C@H]5C[C@H]4CN5)nc(N4[C@H]5CC[C@H]4COC5)c23)cc1 653686477 YOKQRKGBBONSSC-MUPNANLLSA-N 434.565 3.855 0 1 IHAF COc1cccc(NC(=O)C[C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962661984 IQZRSJUBYJIZDD-LOSJGSFVSA-N 433.508 3.586 0 1 IHAF Cc1ccccc1[C@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963215193 AYWLOTGDWFLBCA-KPQBMEGNSA-N 430.504 3.887 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(Cl)c1)[C@@H](C)NC(C)(C)CO 963611902 RCSZJCGCLVKPAQ-VMPBMTGNSA-N 432.992 3.884 0 1 IHAF C=CC(=O)NC(C)(C)[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772597268 YZFPHIKBWCHEDW-LJQANCHMSA-N 445.523 3.879 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccc(N)cc4)nn3)cc2)c1C(F)(F)F 1857632461 QNURRCUTKHCJHD-UHFFFAOYSA-N 442.401 3.898 0 1 IHAF COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(OC)cc4)CC3)n2)cc1 1857637458 JRAALXPKNRISPA-UHFFFAOYSA-N 433.512 3.636 0 1 IHAF O=S(=O)(c1cccc(N=c2ccc3nccc(-c4ccncc4)c3[nH]2)c1)N1CCCC1 1857638505 QJKMCLXBNOTREZ-UHFFFAOYSA-N 431.521 3.642 0 1 IHAF FC(F)(F)c1ccc(-c2cn(-c3cc(Br)cc(-c4nn[nH]n4)c3)nn2)cc1 1857753469 LGJRNAZERDGPIA-UHFFFAOYSA-N 436.195 3.896 0 1 IHAF COc1cc(C(=O)N[C@@H](C)c2onc(-c3ccccc3)c2C(=O)O)cc(OC)c1OC 2356762257 JOBDUWBKSKHVBG-LBPRGKRZSA-N 426.425 3.557 0 1 IHAF CCOc1ccc2nc(O)c([C@@H](c3nnnn3Cc3ccco3)N3CCC[C@H](C)C3)cc2c1 8582685 LZHNMKDOHFOONY-AOMKIAJQSA-N 448.527 3.788 0 3 IHAF COc1ccc(C(=O)[C@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC 11873233 OOMFKEQEHNLCEF-IBGZPJMESA-N 436.508 3.566 0 3 IHAF COc1cc(Nc2nnc3n2S(=O)(=O)c2cc(C)c(Cl)cc2S3)cc(OC)c1 1663283 JTJKRUAONDGUQN-UHFFFAOYSA-N 438.918 3.702 0 1 IHAF O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1cc(Cl)cc(Cl)c1 3940342 JEYNHUJGOUZJRS-UHFFFAOYSA-N 437.352 3.752 0 1 IHAF O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cccc2ccccc12 4055168 XQWSPJGXWBUZAC-JTHBVZDNSA-N 438.911 3.710 0 1 IHAF COc1cccc([C@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2cccc(OC)c2)c1 26669795 CIAMRVGNZFGZKD-FGZHOGPDSA-N 444.578 3.552 0 1 IHAF COc1ccc([C@@H]2CC(C(=O)NN3CCOCC3)=NN2c2ccc(Cl)cc2Cl)cc1 28866909 LVXLKCNWNYGEEF-FQEVSTJZSA-N 449.338 3.673 0 1 IHAF O=C(NCc1ccccc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@H]2C1 38334744 WPBWKKIZKTUNIP-HSZRJFAPSA-N 427.504 3.976 0 1 IHAF CN1CCN(c2nc(NCCC(=O)N(C)c3ccccc3)c3cc(Cl)ccc3n2)CC1 45338315 KUGMWSZAWJREOU-UHFFFAOYSA-N 438.963 3.500 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)OCCc2ccccn2)cs1 82070929 KHEZGIVAZNFNGL-OAHLLOKOSA-N 425.510 3.508 0 1 IHAF O=c1c(C(c2ccccc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12 100788501 ODCQPRXPYQBGAL-UHFFFAOYSA-N 444.395 3.902 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3oc(C)nc3-c3ccccc3F)CC2)c1 103291418 AOFJRLCPBVDHPK-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF CC(C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21 117685051 XKPGLBSDWLZQRX-UHFFFAOYSA-N 431.548 3.624 0 1 IHAF Cc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 118079133 MBEDJOQGQILOOU-PGRDOPGGSA-N 428.414 3.881 0 1 IHAF COc1cc(-c2noc(N(C(C)=O)C(C)=O)c2-c2ccc(O)cc2)cc(OC)c1OC 146848490 PUZYMHGKWPDUMU-UHFFFAOYSA-N 426.425 3.639 0 1 IHAF in-vivo CNCCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204148530 WEASQIMFKRBYLI-UHFFFAOYSA-N 432.528 3.795 0 1 IHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(N6CCOCC6)cc5c4)n3c2)cn1 204999913 URAMORWCRRAYRG-UHFFFAOYSA-N 443.536 3.666 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255264165 SBYNPGMOHLOPMF-ALMPKAFHSA-N 446.628 3.800 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@H]3[C@H](C2)C3(F)F)cc1F 261075927 AWRUPTLQWNGDPM-NVGVWMPQSA-N 443.487 3.985 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884592 UBWNEKHESAUIPO-YFXJRYMSSA-N 429.561 3.836 0 1 IHAF COC(=O)c1cc2nc(-c3cccc(S(=O)(=O)N(C)c4ccc(C)cc4)c3)[nH]c2cn1 586931239 OMBNTDBZQPFZRY-UHFFFAOYSA-N 436.493 3.545 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c12 587159423 PFQWJSYEMFARNN-UHFFFAOYSA-N 435.484 3.958 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(I)c1)[C@@H](C2)C3=O 587428695 QCLDAMCKDVSSAQ-ORAYPTAESA-N 436.245 3.971 0 1 IHAF CCOC(=O)[C@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568262 BDMYCQRZYBRAJR-PXDATVDWSA-N 433.460 3.878 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21N[C@H](C)Cc2cc(Br)c(F)cc21 587775408 RRPNFAAHSOXSPQ-DCWGHEPTSA-N 438.429 3.998 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)/C(=C\c1ccccc1)NC(C)=O 587868208 XNCJAYBRBLTOFJ-LICLKQGHSA-N 430.386 3.790 0 1 IHAF CC[C@@]1(c2cnccn2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962627547 GQQXNYCCILJDNK-MBSDFSHPSA-N 425.485 3.579 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@H]([C@@H](CNC(=O)OC(C)(C)C)CC3CCOCC3)c3cccc1c32 963037977 ZCFXFRIAYHBYAN-PNCHPQGNSA-N 443.588 3.739 0 1 IHAF C[C@]1(Nc2ccc(OC(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772580251 PVEBNXINDWQINA-PXNSSMCTSA-N 446.433 3.714 0 1 IHAF N#CN1CCc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772616588 YKDMHXXHTRTRAT-UHFFFAOYSA-N 439.388 3.566 0 1 IHAF CC(C)Nc1cc(-n2ccc3cc(Cl)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772621459 XANBFOVLWAGFMY-QGZVFWFLSA-N 433.915 3.733 0 1 IHAF O=C1COc2ccc(CNC(=O)c3nc(O)c4c(C5CCCCC5)csc4n3)cc2N1 1772650746 CWYHAUKCGMBLAH-UHFFFAOYSA-N 438.509 3.706 0 1 IHAF COc1ccc(-c2oc3ccccc3c(=O)c2OCCCN2CCOCC2)cc1OC 1857649780 VWLLIKKXTTYGTL-UHFFFAOYSA-N 425.481 3.578 0 1 IHAF NC(=O)c1cccc(-c2ccnc3c2C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 61904182 BLACNFJOCFZJHH-GOSISDBHSA-N 427.382 3.809 0 3 IHAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@@H]1c1ccc(F)c(Cl)c1 61958777 DPOZKTGEDJWCLB-GOSISDBHSA-N 442.896 3.643 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4077700 QRQVVCFAQRHMJD-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28952681 YPVUJZZWOGFNPI-UHFFFAOYSA-N 444.487 3.761 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc(F)cc23)cc1 29060181 NZUVPFWKEMFFNG-INIZCTEOSA-N 426.395 3.824 0 1 IHAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1 103228806 OUTGBEKENIEJSN-OZVIIMIRSA-N 431.389 3.534 0 1 IHAF CC[C@H](NC(=O)c1cc(C(=O)N[C@@H](CC)c2ncccn2)c2n1CCOC2)c1ccccc1 146075009 NPJPEYHZFUFSEB-PMACEKPBSA-N 447.539 3.571 0 1 IHAF CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@@]1(C)CO 255274564 VZZVGXNXDKDINC-BAGAXAAKSA-N 432.693 3.907 0 1 IHAF CSc1c(F)cc(NC(=O)c2ccc(Cl)cn2)cc1[C@@]1(CF)NC(=N)O[C@@H]2C[C@@H]21 473159025 AQOYJMGEOGYHLT-CQOVVYFZSA-N 438.887 3.956 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)c1 473180262 AGBXAMCFFKILCD-FGSXEWAUSA-N 440.507 3.591 0 1 IHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1 586931976 RAYMILGJGBRPNX-UHFFFAOYSA-N 437.521 3.971 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)F)ncc4[nH]3)cccc12 586941623 LQFOUPSHHNJWLB-UHFFFAOYSA-N 449.458 3.674 0 1 IHAF COC(=O)c1cc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2cn1 587030421 DSBUZEPLEAHYRT-UQDQQJHMSA-N 429.527 3.871 0 1 IHAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C[S@@](=O)CC(=O)O 587531785 JSAXVJJGFFDVLH-WBBHLRKXSA-N 442.533 3.788 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587609032 BDKLDCDQTPITSV-HOYKHHGWSA-N 445.500 4.378 0 1 IHAF COC(=O)C1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1 587732491 MPQUMZQQNONCMS-WVDJIFEKSA-N 436.252 3.954 0 1 IHAF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757219 GHCYKRBGRUFFNH-YUNKPMOVSA-N 431.309 3.860 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccncc2)([C@H]2CCCN(C)C2=O)N1 587769194 XZJFLZXRYXUKOX-QTPGKHNVSA-N 432.337 3.629 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)C(F)F)cc1 587867707 CLFVYQGIKMVUSY-UHFFFAOYSA-N 433.358 3.958 0 1 IHAF COc1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(F)ccc32)cc(Br)c1OC(F)F 962904078 BCEVCSYISXVQQN-ZFWWWQNUSA-N 446.219 3.887 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 963240266 YQWVLAFFEBVBSE-YIXXDRMTSA-N 435.483 3.624 0 1 IHAF CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)Nc1cccc(C(F)(F)F)c1 1772620768 DKYAWGRTSRYPGL-AWEZNQCLSA-N 428.411 3.884 0 1 IHAF Cc1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12 1857594523 IBSPXLZTKJQZHV-UHFFFAOYSA-N 445.447 3.613 0 1 IHAF CC(C)(O)[C@]12C[C@@H](O)[C@@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356418533 LRLJCPANENGVFI-GOZDJUNRSA-N 446.628 3.942 0 1 IHAF O=C(NCc1cccc(F)c1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 61948825 ONKCPPDXSUYCIN-UHFFFAOYSA-N 429.856 3.786 0 3 IHAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049156 MARCRRCMUCTEHE-UKILVPOCSA-N 430.504 3.571 0 1 IHAF CCCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1 13445966 WSYGAPVOCJFWPF-UHFFFAOYSA-N 444.468 3.617 0 1 IHAF COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCN1CCN(c2ccccc2OC)CC1 13586512 ODESIYLAWVFSCP-HSZRJFAPSA-N 437.584 3.800 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502700 SOAAQDRMUAREJG-CGEHFCMYSA-N 438.605 3.860 0 1 IHAF C[C@H](CNC(=O)c1ccc(-n2ccccc2=O)cc1)NC(=O)c1ccc2c(Cl)c[nH]c2c1 28822825 BZOLGOXCTSUSBT-OAHLLOKOSA-N 448.910 3.521 0 1 IHAF CCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@@H]1CCCC[C@H]1N2 82205834 OWSZHKZEIBEELT-HZPDHXFCSA-N 438.450 3.840 0 1 IHAF CC(C)NC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@@H]21 95894455 PGMXGHHCZRPTKT-SLFFLAALSA-N 428.920 3.639 0 1 IHAF O=C(OCC[18F])[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 101164160 RXBAZUHMGOEBGO-WGBBAACYSA-N 428.276 3.829 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257390211 BTSHHJQHTVNSLW-XHCYAPSRSA-N 446.628 3.944 0 1 IHAF endogenous,in-man COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(NC(N)=O)c4)[nH]c3c2)cc1 587241474 DJGFKZBAFZMQBX-UHFFFAOYSA-N 437.481 3.530 0 1 IHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516887 FYJLTYSXKCMKBV-UUOWRZLLSA-N 429.513 3.699 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12[C@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591117 DUVZFIKLMJGNIL-YOSAUDMPSA-N 443.499 3.871 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)COc3cc(C)on3)c(=O)c3ccccc23)c(O)c1 587666960 IWGVHUGHJKNDSN-UHFFFAOYSA-N 448.479 3.631 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587761856 QNLDUFARPAZDCY-OMPKRAJASA-N 441.341 3.990 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2cccnc2=O)(c2ccccc2)N1 587776657 XSVOHSCAASALIM-LHSJRXKWSA-N 428.305 3.623 0 1 IHAF COc1ccc(NC(=O)[C@@]2(c3c[nH]c4ccccc34)NCCc3ccc(O)cc32)cc1OC 963342652 RAYVLXZNOWAFHJ-AREMUKBSSA-N 443.503 3.919 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)C[C@H]1c1ccccc1 1772589838 FNWVXIWMXNKAKS-NRFANRHFSA-N 432.973 3.555 0 1 IHAF CCOC(=O)c1sc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2c1C 1772616546 RXALXGBDKUHXIO-UHFFFAOYSA-N 428.495 3.547 0 1 IHAF CC(=O)NC[C@H](C)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772634123 NLZPZKLSHMIVPS-ZDUSSCGKSA-N 446.429 3.943 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1c(-c2ccccc2)noc1C 4546629 YKFMBONJVFINOU-UXHICEINSA-N 427.545 3.966 0 1 IHAF Cc1nn(-c2cccc(F)c2)c2c1c(C(F)(F)F)cc(=O)n2CC(=O)NCc1ccco1 20597987 FQHBWSTWESNBJX-UHFFFAOYSA-N 448.376 3.563 0 1 IHAF CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 27437078 GPMWAEARSGRRPQ-NRFANRHFSA-N 443.588 3.647 0 1 IHAF N=C(N)SCCOc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl 28759118 SCSIOIGBHPIIJR-UHFFFAOYSA-N 431.901 3.633 0 1 IHAF Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 45189313 CDHCGELEODEFBI-UHFFFAOYSA-N 435.959 3.738 0 1 IHAF NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2C[C@H]1COc2ccccc2O1 49037555 QXXVMHGPAYYBSZ-HNNXBMFYSA-N 449.898 3.636 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OC[C@H]2CCCN2C)C(C)C)cs1 82070412 CGPAIDPJEMJJTP-UZLBHIALSA-N 445.585 3.601 0 1 IHAF COc1ccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1 96169893 CHULUPKKXISZAM-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF CC(=O)NC1=NN(C(C)=O)[C@@H](c2cc3cc(Br)ccc3nc2Cl)S1 98083278 DGFFTTYFDDCGRA-CQSZACIVSA-N 427.711 3.652 0 1 IHAF O=C(CSc1nc2nncc-2c(O)n1-c1ccc(Cl)cc1)NCc1cccs1 103538151 AMKKOXUHXVHAGG-UHFFFAOYSA-N 431.930 3.596 0 1 IHAF O=C(c1cccc(Cl)n1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 115097328 CMPASGWYFDMGDF-NRFANRHFSA-N 425.275 3.596 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)c(C)c1c32 136104642 LIAAPIYLHKRUNZ-ADEZWYPRSA-N 446.584 3.977 0 1 IHAF O=C(N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313616 BYCMIPZRERSMSB-HZUKXOBISA-N 445.393 3.884 0 1 IHAF CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CC[C@@H](C)C2 169689638 HPMILRJUVDRMJB-GFCCVEGCSA-N 425.510 3.687 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@@H]3C[C@@H]4CC[C@@H]3C4)c2cn1 169706623 BURBSRHEPGFKHA-CBGDNZLLSA-N 440.555 3.889 0 1 IHAF CC1(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)COC1 261082479 BXGMQIUZTIUQRE-KESTWPANSA-N 428.573 3.696 0 1 IHAF COc1ccc2c(C)c(CCc3nc4ccc(CN5CCOCC5)cc4[nH]3)c(=O)oc2c1C 586917750 FYEQPDAZUCZFPG-UHFFFAOYSA-N 447.535 3.912 0 1 IHAF O=C(COc1ccccc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3)Nc1ccccc1F 587154839 SKFSEDAAHFEWSN-UHFFFAOYSA-N 432.411 3.717 0 1 IHAF C=CN1CC[C@H]([C@]2(CSC)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587368919 BITYWJAZXJYXQY-LEDOBFOHSA-N 427.497 3.984 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)cccc12 587543738 IWJRDPVRPDHVCA-KKSFZXQISA-N 438.233 3.964 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590255 BFSJPRFMYZIPCH-OFVILXPXSA-N 432.428 3.690 0 1 IHAF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587594895 PTAKYEGDMWFGLR-BWKNWUBXSA-N 448.427 3.599 0 1 IHAF C[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962701758 RRLBOSWXKLVRHE-WBUIGNHESA-N 432.414 3.668 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(Cl)cc2-n2cncn2)N1 962709541 QWHHCLVILZGBLN-WBVHZDCISA-N 440.784 3.767 0 1 IHAF O=C1NC(=S)N2C(=O)[C@H]3[C@@H](C=C12)c1c(Cl)cc(Cl)cc1N3Cc1ccccc1 1772599506 HQQOEVDVJFXHMO-YVEFUNNKSA-N 430.316 3.607 0 1 IHAF OC[C@@H]1CCCCN1c1nc2ccccc2c(=NCCc2cccc(Br)c2)[nH]1 1857579067 WIXQCNXKKLTZCH-SFHVURJKSA-N 441.373 3.820 0 1 IHAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 2356401124 UDHWNQLFPSBGMZ-UBKHZJJFSA-N 441.568 3.844 0 1 IHAF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)cc1OC 4296995 CFEFSFBAYPSFGK-FPOVZHCZSA-N 432.904 3.602 0 1 IHAF CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)CNc1ccccc1C(=O)NC(C)(C)C 5833861 IJNVUOKGEBWMRN-GOSISDBHSA-N 425.573 3.759 0 1 IHAF CC(=O)CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358419 ZEOKLXBICHLQJB-QFIPXVFZSA-N 425.481 3.636 0 1 IHAF COc1cc(CC(=O)NC[C@@H](/C=C/C(=O)OC(C)(C)C)Cc2ccccc2)ccc1O 26741592 HJWPVAOLURVQRK-RPAADVPWSA-N 425.525 3.816 0 1 IHAF COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1 27985538 PCPQHGBAGOWPLH-GOSISDBHSA-N 429.948 3.583 0 1 IHAF CCO[C@@H](Cc1ccc(O/C=C\Oc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O 28127631 GWEHUZRNACUMAA-KJJQFQSISA-N 444.480 3.680 0 1 IHAF O=CNc1cc([C@@H](O)CNCCc2ccc(OCCCc3ccccc3)cc2)ccc1O 28382886 PWTODVJZONGJTK-SANMLTNESA-N 434.536 3.838 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1C 28524842 LLLLETXKGBILIV-RTWAWAEBSA-N 435.476 3.949 0 1 IHAF C[C@H](N[P@@](=O)(CCc1ccccc1)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 29216468 PJJLAARCNXDCQT-AONWTGMDSA-N 430.441 3.555 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5ocnc5c4)CC3)nc(N)n2)cc1 40379881 RBYQZDSZCRASKT-UHFFFAOYSA-N 443.507 3.819 0 1 IHAF O=C(NN1CCOCC1)c1cnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(F)cc1 40980739 RXIHJPHUJRMANO-UHFFFAOYSA-N 435.286 3.962 0 1 IHAF Cc1cc(-c2cccc(CNC3CCN(C)CC3)c2)ccc1S(=O)(=O)NC1CCC1 45168328 FKBIKBZOQUYSLN-UHFFFAOYSA-N 427.614 3.677 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874551 UXWFLCHGNOUGGB-REUBFRLUSA-N 441.575 3.742 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccncc1 95894620 CCCMDIPFDONFPS-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1cccc(I)c1 100025672 NHHFVQQSMKKYSV-NWCRWOLESA-N 427.238 3.712 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccncc2)cc1 100106947 UOQMOHFFPXOFBC-KOUNCHBCSA-N 425.941 3.531 0 1 IHAF COc1cccc(-c2[nH]c(C(=O)NCCCN3CCOCC3)cc3c4ccccc4nc2-3)c1 101797183 KSIIEFJRZNSMGQ-UHFFFAOYSA-N 444.535 3.795 0 1 IHAF O=C1[C@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2C(=O)N1c1ccccc1 101811801 JFRUGQFTTBDOKA-QPPBQGQZSA-N 434.455 3.832 0 1 IHAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 207596547 AZBWLFIJIDNOJD-CQSZACIVSA-N 449.260 3.606 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCN4CC[C@@H](c5ccccc5)C4)ncc23)ccn1 219754935 SDVWRQGZSZXJKV-HXUWFJFHSA-N 441.539 3.939 0 1 IHAF Cc1ccoc1C(=O)Nc1cccc(Oc2ccnc3cc(C(=O)NCCO)sc23)c1 219987549 KRCSTYGGYWYVFM-UHFFFAOYSA-N 437.477 3.964 0 1 IHAF CCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225156270 QFXMFBVNACGKOF-NSHDSACASA-N 439.566 3.921 0 1 IHAF C[C@H]1[C@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299879982 LORIBWYVMUVPQM-JCXROGDPSA-N 445.567 3.652 0 1 IHAF C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)NC(=N)CO[C@@]1(F)C(F)(F)F 473148544 GIPPQVKFNKABNR-HZPDHXFCSA-N 449.767 3.562 0 1 IHAF CN1CCN(c2ccc3nc(-c4cn(C5CC5)c5cc(F)c(F)cc5c4=O)[nH]c3c2)CC1 587172554 IEABHOYHLZMHFH-UHFFFAOYSA-N 435.478 3.910 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)O2 587410706 WMSASLYHTYLXDL-DEOSSOPVSA-N 436.533 3.788 0 1 IHAF CCOC(=O)c1[nH]c2c(c1Br)CCC[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417745 PSOPLHSPYLSQKE-LRTDBIEQSA-N 446.297 3.942 0 1 IHAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581620 INBMEKZLSFMEHL-DHLKQENFSA-N 428.444 3.824 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610904 YJSXYWIQRNBGNS-KLLUNRAKSA-N 444.505 3.807 0 1 IHAF O=C(c1cc(-c2ccncc2)[nH]n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657634 BVOXPXXMJCJZES-UHFFFAOYSA-N 429.386 3.815 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587707038 SGLRGCHJRVHMGO-XLFHBGCDSA-N 448.258 3.929 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccn2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587774219 UELDBVPNPBTSPV-YUNKPMOVSA-N 435.293 3.549 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1nc3nonc3nc12 587790512 CKDAFOSJJCUJSW-GWNMQOMSSA-N 438.260 3.721 0 1 IHAF O[C@@](CN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F 1772617562 HDZJLIXRQMYVBN-HTZUNMPGSA-N 444.461 3.672 0 1 IHAF Cc1cccc2ccn(-c3cc(NC(=O)c4ccc(Cl)cn4)nc(NC(=O)[C@@H](C)N)c3)c12 1772640274 KFHCXGVMKFRQOC-CQSZACIVSA-N 448.914 3.920 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C(=O)NC[C@@H](C)O)cc21 1857603103 QWLCENLLYOMFSG-QGZVFWFLSA-N 447.510 3.590 0 1 IHAF O=C(c1cccc(CN2CCN3c4ccccc4OC[C@H]3C2)c1)N1CCc2ccccc21 600486 DDOCOMAAXSLYLB-HSZRJFAPSA-N 425.532 3.973 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 768581 HTRGUVDEDLNMIC-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@H](C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1OC 1864454 HOISEOWKLJCISD-BJKOFHAPSA-N 443.499 3.898 0 1 IHAF CCn1cc(C(=O)OCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c(=O)c2ccc(C)nc21 4195271 SUJVYXLEROJSQA-VPWXQRGCSA-N 428.529 3.886 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 4533607 CJXXTPKIJIJWRG-ICSRJNTNSA-N 427.570 3.520 0 1 IHAF COC(=O)N1CCc2c(OC)c(OC)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3 14639552 OHIWUCGEMVKNTO-HNNXBMFYSA-N 429.469 3.618 0 1 IHAF biogenic COc1ccc(C)cc1CN1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927150 HBAHXUZJEDMSCG-HSZRJFAPSA-N 433.596 3.804 0 1 IHAF COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)c2n1CCc1cc(O)c(OC)cc1-2 40564911 YCGZILTUPCRSFW-UHFFFAOYSA-N 439.464 3.905 0 1 IHAF Cc1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(C4CC4)[nH]n3)c3cccn3n2)cc1 45300788 MHMZAQRFOMCIRZ-FQEVSTJZSA-N 442.527 3.989 0 1 IHAF Nc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82075357 QUJSUVNKAQKWIJ-LJQANCHMSA-N 446.532 3.643 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95709268 HWMHPCBKMVFHMO-WXSQSTQDSA-N 441.547 3.606 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95796986 JWWKORKURDWWBL-CUYJMHBOSA-N 436.527 3.571 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894269 RWILQGXLYIWSOD-OYRHQHFDSA-N 445.494 3.776 0 1 IHAF COc1cccc(-c2csc(Nc3ccc(CCN4CC[C@H](O)C[C@@H]4CO)cc3)n2)c1 96274014 OAMJOAOECFYPCZ-RTWAWAEBSA-N 439.581 3.922 0 1 IHAF COCCn1c(=O)nc(-c2ccc(N3CCNCC3)cc2)c2oc3ccc(Cl)cc3c21 96909794 ZPPONGGKMTWCOM-UHFFFAOYSA-N 438.915 3.519 0 1 IHAF COc1ccc(-n2nc(CCC(=O)N3CCCCC3)cc2-c2ccc(Cl)cc2)nn1 96928099 YRGKYHRFQNVUIV-UHFFFAOYSA-N 425.920 3.936 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2OCCO)cc1 169695001 SUFJDWJGTMFJTQ-WOJBJXKFSA-N 441.549 3.668 0 1 IHAF COc1cc2nc(N3CCCC3)nc(N(C)CCCCCN3CCCC3)c2cc1OC 299830562 WYGLSCQMDDZIMP-UHFFFAOYSA-N 427.593 3.950 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 587260025 MEVCJQPTGHQZLM-NSHDSACASA-N 443.223 3.565 0 1 IHAF CCOC(=O)[C@]1(c2cc(Br)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587376233 IKFWLMOUOUISPI-HXUWFJFHSA-N 434.286 3.772 0 1 IHAF CCN1C=C(N)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(Br)=C1 587684968 RSLXWGRGQUUKRQ-ABKXIKBNSA-N 431.147 3.690 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccnc(Br)c1 587866986 OXMAFTXCPDNMTG-UHFFFAOYSA-N 427.180 3.819 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1=C(C)N[C@H]2C=CC(Cl)=CN12 587868785 SUXDQGZIIMFDPJ-OAHLLOKOSA-N 437.809 3.726 0 1 IHAF O=C(CN1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1)Nc1nccs1 653773156 BTXUFJANCCNEQI-UHFFFAOYSA-N 430.537 3.514 0 1 IHAF COC(=O)[C@H]1CC(C)(C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962922920 RVUJJXNUUVWICX-TYBLODHISA-N 439.508 3.978 0 1 IHAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2[C@H](C)c2ccccc2)cn(C)c1=O 1772647982 RKYJNQALQSBOMC-GOSISDBHSA-N 429.524 3.551 0 1 IHAF COc1cc(OC)c(OC)cc1CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857539917 CCTACERHXNZBQC-MDZDMXLPSA-N 446.496 3.927 0 1 IHAF Cn1cc(-c2c(Cl)cnn2C)cc1C(=O)N[C@@H]1CNCC[C@H]1c1ccc(Cl)cc1 1857557708 YYYRQABJOAXKCA-FUHWJXTLSA-N 432.355 3.608 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857640886 JBVMBAOZYQMABT-KRWDZBQOSA-N 432.553 3.734 0 1 IHAF Cc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2c2nc(Br)cnc2N)cc1 1857760603 KEMNAJUXZJCZDN-MRXNPFEDSA-N 445.342 3.622 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 2356370232 NUUYNQBWBWOTRO-GAOOQIAJSA-N 442.552 3.908 0 1 IHAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@@]2(C)[C@@H]1[C@@](O)(C(C)C)C[C@H]2OC(=O)C(C)=CC 2356417660 IDJVFSDISAHUHH-NGQQDWMDSA-N 434.573 3.867 0 1 IHAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@](C)(O)[C@@H]2Cc1c(OS(=O)(=O)O)ccc(O)c1C=O 2356856229 RYXAFXKDHMONBM-CZAYHTPWSA-N 440.558 3.922 0 1 IHAF Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2C[C@@H]2CCCO2)CC1 59833476 HFDGPYOTOPHQJX-FPOVZHCZSA-N 433.000 3.723 0 3 IHAF Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)OCc3ccccc3)O[C@@H]3CCCC[C@@H]32)cc1 95603701 NRZMIYPGIIJRHE-BDTNDASRSA-N 429.538 3.787 0 3 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(C)CC1)[C@H]1c3ccccc3CCN1C2=O 2456023 DPGJRRAYINADQC-BJKOFHAPSA-N 434.536 3.799 0 1 IHAF CC[C@@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cccc(C)c2nc1O 8582493 SGAVGCYOSNHLHH-IBGZPJMESA-N 426.565 3.716 0 3 IHAF CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 29038615 MCPROUXJZKHUBG-HGHGUNKESA-N 449.986 3.525 0 1 IHAF CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OCc3ccccn3)n2)cc(C(F)(F)F)n1 115892503 RDCUMSWBRMGXEE-VURMDHGXSA-N 433.390 3.755 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3CC[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356784377 OJDPMAQZWZFCNX-QPYFDKIWSA-N 432.513 3.672 0 1 IHAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@](C)(O)[C@@H]2Cc1c(OS(=O)(=O)O)ccc(O)c1C=O 2356856232 RYXAFXKDHMONBM-UGESXGAOSA-N 440.558 3.922 0 1 IHAF c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@H]3OC[C@H]4n3cc(-c4ccccn4)nn3)cc2)cc1 2356870753 XUICJOTVRYBBCG-XPGKHFPBSA-N 439.519 3.504 0 1 IHAF COc1cc([C@@H]2C3=C(COC3=O)Oc3cc4c(cc32)OCO4)cc(Br)c1OC 45496276 WTUIFFXUOLBGHP-KRWDZBQOSA-N 447.237 3.530 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN(C3CCC(C(C)(C)C)CC3)CC2)c2ccccc21 49112163 BSJAIRJURHYEBB-UHFFFAOYSA-N 426.605 3.791 0 1 IHAF NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1cccc(Cl)c1 96923720 IRYCZCAWVJZWKT-QPJJXVBHSA-N 426.641 3.695 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)C[C@H]1c2ccccc2N[C@@H]1C3 261142858 NJDLDZREEYFEDV-NFDDKEECSA-N 432.564 3.782 0 1 IHAF O=C(COCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(=O)CF)c1 621431749 FOTZUEIRPLPAMM-QHCPKHFHSA-N 448.494 3.722 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc(C(F)(F)F)cnc3[nH]2)cc1OC 586975574 NKMAZNUURRZFIR-ZDUSSCGKSA-N 431.212 3.805 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CO)(c1ccc(I)cc1)CC2=O 587473112 XFVPTLPQEYIJIH-LJQANCHMSA-N 438.261 3.802 0 1 IHAF Cc1c(NS(=O)(=O)c2ccc3nc(C4=CCCC4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586885517 VLAFEPSYWZKLDU-UHFFFAOYSA-N 449.536 3.729 0 1 IHAF C[C@@]1(CSc2cc(-c3ccccc3)nc3ncnn23)N[C@H](C(=O)O)Cc2cccc(F)c21 962906997 SADHHFZHPDRULA-MBSDFSHPSA-N 449.511 3.537 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](C)(c1cn(C)c(C)n1)N2C(=O)OC(C)(C)C 962701420 CLPNYGRLGYHYNB-BJKOFHAPSA-N 443.519 3.782 0 1 IHAF COc1cc([C@@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccn1 963162726 YOYVSBOXDLRWAG-VWLOTQADSA-N 433.508 3.652 0 1 IHAF COCCN[C@H]1CCc2c(sc3ncn(Cc4ccc(OC)c5ccccc45)c(=O)c23)C1 1772590204 AGIITNJNDUDGKH-KRWDZBQOSA-N 449.576 3.761 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](F)[C@H](O)C1 1772621391 MWEQMCAEPGKADY-CRAIPNDOSA-N 435.377 3.986 0 1 IHAF CC(C)n1ncc2c(C(=O)Nc3ccccc3S(N)(=O)=O)cc(-c3cccs3)nc21 1772592491 JJKPEQCSALKQKK-UHFFFAOYSA-N 441.538 3.640 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 16052179 ULLPKOZNMAWTIP-ZLBVVEMGSA-N 443.968 3.745 0 1 IHAF in-vitro O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201467342 BNYBCZVVKVLVJW-KRWDZBQOSA-N 433.892 3.819 0 3 IHAF C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)Nc2ccc(Cl)cc21 575447824 FSGQWMSAZZYMLE-WVDJIFEKSA-N 428.279 3.775 0 1 IHAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2)[C@@H]1c1cn(C)c2ccccc12 2468735 LYCFTVYSBQNRKL-DQEYMECFSA-N 444.579 3.691 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4054529 WZTUDQFTFWDBST-GJULWVSJSA-N 429.948 3.897 0 1 IHAF Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 13835843 HRBJAGYSTCJZLI-NLFFAJNJSA-N 443.538 3.794 0 1 IHAF COC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 27308785 BTPZWKMKNMOYLO-RSJWERRTSA-N 448.581 3.744 0 1 IHAF COc1cc2nc(NCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC 27629310 QRWMUWUGGNFFIH-UHFFFAOYSA-N 427.505 3.615 0 1 IHAF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC=O)cc1 27730711 VWJOIQMPGNLVCM-WOJBJXKFSA-N 434.945 3.632 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O)c(O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(C)c1c32 38879930 MWZXYPPIOWWIFA-NSFQABLMSA-N 432.557 3.589 0 1 IHAF C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]3(C)[C@@H]12 49867285 VOQMBAJQSRMTML-CMXOSDEXSA-N 444.612 3.888 0 1 IHAF COCC(=O)N1CCN(CCN2C(C)=Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)CC1 72123281 YCPGRDBIXZIUDD-DEOSSOPVSA-N 440.975 3.586 0 1 IHAF CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1 84672343 HZMPMQTVDNMJCS-UHFFFAOYSA-N 426.524 3.781 0 1 IHAF O=C(c1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95796562 HSSRQQLXJHDWBD-DHIUTWEWSA-N 433.939 3.590 0 1 IHAF CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH]cnc3cc2C1 96923986 FCNHONVEQFJWFS-HSZRJFAPSA-N 447.627 3.963 0 1 IHAF C[C@H]1CO[C@@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119248523 MHNJMWLWHYJLNF-GIODIJPHSA-N 446.628 3.656 0 1 IHAF in-man CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COc1ccc2cc[nH]c2c1 139752097 GUBSJSCEFXJNKL-VAWZGJIGSA-N 427.589 3.703 0 1 IHAF NC1CCN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)CC1 169706661 RSCIDMAYKSROIE-UHFFFAOYSA-N 429.532 3.556 0 1 IHAF CS(=O)(=O)c1cccc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1 219736230 OEJGYJYKQUJCIQ-QHCPKHFHSA-N 437.561 3.555 0 1 IHAF Cc1nc(-c2cnc(N)nc2C(F)(F)F)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1 221282139 SCNGBROGDYZMQT-HNNXBMFYSA-N 442.445 3.863 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccccn2)s1 221673096 XGBORLPZEYFPOL-DMDPSCGWSA-N 446.920 3.528 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C[C@]4(OCC3=CC[C@H]2C1(C)C)OC(=O)C=C4C 238749424 MCAUFLAGJNTBCV-ARUJGNBCSA-N 430.541 3.844 0 1 IHAF CCCCc1ccc(Nc2nc(N)n(C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 299830658 XPRDTGDRIICHJQ-UHFFFAOYSA-N 425.489 3.661 0 1 IHAF O=C(C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)O)NC1CCCCCCC1 473150987 NXKZPLDPJDNYCO-QGZVFWFLSA-N 429.542 3.612 0 1 IHAF Oc1ncnc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc12 586965618 MSUZVGSPJWFUKM-UHFFFAOYSA-N 439.888 3.904 0 1 IHAF O=C(O)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587158386 XHDTVOGAVKGFHQ-UHFFFAOYSA-N 431.221 3.998 0 1 IHAF O=C(O)c1cc2c(nc1O)CCC[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344615 HJFWNJNWJFEPCB-RDPSFJRHSA-N 435.407 3.921 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)N4CCCCC4)c(OC)c1)[C@@H](C2)C3=O 587445901 YYFUWKCFNOGXDK-BVZFJXPGSA-N 437.492 3.584 0 1 IHAF COC(=O)Cc1ccccc1-c1nc2c(Br)cnc(Br)c2[nH]1 587783597 WEMNMNHMXAYNOB-UHFFFAOYSA-N 425.080 3.865 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587838956 FEBKYCMFRRUONX-ZMZPIMSZSA-N 427.339 3.757 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 587867850 PAILVZLAZQAVFB-ZDUSSCGKSA-N 448.376 3.805 0 1 IHAF Nc1ncc(C2CCOCC2)nc1-c1ccc2c(c1)OCCN(Cc1ccccc1)C2=O 1772650051 SGOAFWGAHROELS-UHFFFAOYSA-N 430.508 3.655 0 1 IHAF Fc1cc(F)cc(N=c2[nH]c(-c3nc(F)ccc3F)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)c1 1857764737 NODRFDKTDCPLDT-NSHDSACASA-N 440.351 3.677 0 1 IHAF O=C(NCc1ccc(F)cc1)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CC2CCCCC2)nn1 2356298679 SRMNDNZGEIWKBG-OYDLWJJNSA-N 439.579 3.567 0 1 IHAF COc1ccc(OC)c(CN2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 13596185 DIOUQXXJBBBMQJ-FQEVSTJZSA-N 425.573 3.792 0 3 IHAF CCc1nc2ccc(C(=O)N(C)Cc3ccco3)cn2c1N(C)C(=O)Cc1ccccc1 61927727 IODIZDIKPCXOCZ-UHFFFAOYSA-N 430.508 3.967 0 3 IHAF COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136859 LSGIYBIWLCMBRY-DDVUFSRBSA-N 446.599 3.857 0 3 IHAF O=C(Nc1ccc2c(c1)OCO2)C1=CC2=N[C@@H](c3ccccc3)C[C@H](C(F)(F)F)N2N1 104030434 HRTKZXOGVVYQQI-RDTXWAMCSA-N 430.386 3.532 0 3 IHAF O=C(c1ccccc1)c1c(C(=O)N2CCNCC2)nn(-c2ccccc2)c1-c1ccccc1 43120278 ZVDOOMCNYLOZOS-UHFFFAOYSA-N 436.515 3.816 0 1 IHAF c1ccc2c(c1)CCCN2c1nc(N2CCOCC2)nc(N2CCCc3ccccc32)n1 58603121 JZLSFRLUUBILBZ-UHFFFAOYSA-N 428.540 3.877 0 1 IHAF O=C(Cc1ccc(Br)cc1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1 72122860 KZPZZGREESBZHR-UHFFFAOYSA-N 432.299 3.920 0 1 IHAF CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 72181192 SGRLHBWTCNLAPB-NRFANRHFSA-N 441.547 3.958 0 1 IHAF CCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081387 ZILOQGGWXFCXDA-HNNXBMFYSA-N 431.558 3.596 0 1 IHAF COc1ccccc1CCNc1nc(NC[C@H]2CCCO2)nc2cc(OC)c(OC)cc12 82128747 USXZXEJBJFUBQZ-QGZVFWFLSA-N 438.528 3.901 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 85510804 NQGYOUYEGZOZBN-WLWPBHRKSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1ccccc1N)C2 103296378 ARUMQWOKVRINKP-CEXGGRCESA-N 430.548 3.665 0 1 IHAF CCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 147103463 XHBVNNMMEHKRFC-QFIPXVFZSA-N 449.016 3.967 0 1 IHAF C[C@@H]1C[C@@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 148376941 XTWKGZGHOUXMKG-CHWSQXEVSA-N 429.496 3.909 0 1 IHAF COc1ccc(/C=C/C(=O)O[C@H]2C[C@H]3C(=C2C)[C@H]2OC(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)O)cc1 169350252 PJHYWQHMFMGWJP-AHQQPPSWSA-N 426.509 3.679 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195065435 VIHWKPLDJKOFHT-XKYMJNCPSA-N 447.506 3.659 0 1 IHAF Cc1ccccc1COc1ccc(Cl)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)c1 201162736 DJDXWWYJQLFGPO-UHFFFAOYSA-N 442.880 3.980 0 1 IHAF C[C@@H]1CCC[C@@H](C)C1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1C1CC1 207165462 WMUIONFLCJHJOC-HUUCEWRRSA-N 438.565 3.835 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)c(F)c2)cn1 217357820 KAGPKBJIFWYNFG-AAEUAGOBSA-N 434.834 3.923 0 1 IHAF N#Cc1cc(Cl)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220174344 ZTNRHRCXRKZNAI-UHFFFAOYSA-N 432.914 3.999 0 1 IHAF c1cc(-c2nc3nc(N4CCC[C@@H](c5nnc6n5CCC6)C4)ccc3[nH]2)nc(C2CC2)c1 221396078 ZBLHYBCOKSZBQH-MRXNPFEDSA-N 426.528 3.819 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@@H]4CN(S(C)(=O)=O)C[C@@H]4C3)cc12 226059606 BYWUYRYQHZYENJ-KGLIPLIRSA-N 445.491 3.811 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C\I)[C@@H](c1ccc(F)cc1)C2 261091669 DPMXOIFDTSTMKM-QUXKXLPXSA-N 429.273 3.884 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2ccc(CCO)cc2[nH]1)c1cc(F)ccc1F 587140447 KTJONYOHGMDMEM-UHFFFAOYSA-N 429.448 3.844 0 1 IHAF Cc1c(Br)cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1C 587204103 USPJJUGIYLBZOX-INIZCTEOSA-N 446.301 3.864 0 1 IHAF CC/C=C(/NOCC)[C@@H]1C(=O)C[C@H]([C@@H]2CCCSC2)c2cc3c(O)nc(O)nc3nc21 587564106 OHZNPYPIRCAKLU-IXMDTQCESA-N 444.557 3.554 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(=O)N(C[C@H]3CCCCO3)CC2)N1 587772324 ZVDNCTUCAZWZAR-NVAPDCRFSA-N 439.369 3.899 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(C)nc2c1c(C)nn2C 587869888 QJJDFASMEYHWDH-UHFFFAOYSA-N 430.390 3.560 0 1 IHAF O=C(Cc1ccccc1)Nc1nc(NCc2ccccc2)nc2nc(-c3ccco3)nn12 653761012 XDBHEXCFNGFAMS-UHFFFAOYSA-N 425.452 3.573 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1=O 962762608 JRBZWQXOWCLVQG-MIZPHKNDSA-N 444.453 3.577 0 1 IHAF CC(C)NC(=O)Cn1cc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2ccccc21 962765755 NFFPPVNHSGPAFU-DENIHFKCSA-N 443.469 3.901 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21NC(=N)N(Cc2ncc[nH]2)C1=O 1772596301 STOFMSLJHSQGFU-NSBKXYHSSA-N 447.583 3.646 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@H](O)C2)c(-c2ccncc2)c1 1772636627 KRMWMXBJULHAPH-KRWDZBQOSA-N 444.413 3.866 0 1 IHAF COc1ncc(NC(=O)C2CCN(c3ncccc3Br)CC2)cc1Cl 1857544184 GIDCUMYFBXLAQF-UHFFFAOYSA-N 425.714 3.756 0 1 IHAF Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cccnc23)cn1 1857549369 SVPAXEMWEZLCLS-UHFFFAOYSA-N 428.279 3.737 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(O)[C@H]1OC(=O)c1ccccc1)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356632853 IPAOSRZLXCPVNC-ZXGRYODSSA-N 436.548 3.708 0 1 IHAF O=C(c1ccc(C[S@@](=O)Cc2ccccc2Cl)o1)N1CCN(c2ccccn2)CC1 15943590 SMCQOVFWAACNAW-SSEXGKCCSA-N 443.956 3.739 0 3 IHAF COc1cccc(CN2CCN3C(C(=O)Nc4ccc(F)c(Cl)c4)=COC3=NC2=O)c1 205232401 QBONEMHUXZKXEL-UHFFFAOYSA-N 444.850 3.592 0 3 IHAF CCOc1cc(CCNC(=O)[C@]2(C)CON=C2c2ccccc2OCC)ccc1OC 771736 RILCVEAAXGIZAQ-XMMPIXPASA-N 426.513 3.592 0 1 IHAF CC(C)c1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1 4054889 HYUIXOPDXYKNNI-IRLDBZIGSA-N 430.932 3.680 0 1 IHAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2[nH]cnc12 13760430 VFYDENPYYCCZII-UHFFFAOYSA-N 434.569 3.505 0 1 IHAF COc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@@H]3CCCC[C@@H]3C)c(C)o2)cc1OC 15944341 JNMFLVDQBJNKSV-NSJMIIRRSA-N 434.558 3.611 0 1 IHAF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(N)=NC3=O)cc1)O2 27426229 CAEMWTIZSYCXJB-CYFREDJKSA-N 440.565 3.979 0 1 IHAF CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O 28347840 VFIHSHQEJFZETC-UHFFFAOYSA-N 448.726 3.702 0 1 IHAF O=C(O)C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2 28568850 UEIWSFUOMHYAMK-LJQANCHMSA-N 448.523 3.734 0 1 IHAF CN[C@H]1CCc2c(c3cc(OC)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 95555080 XOAJSSJGAXVIQP-AWEZNQCLSA-N 438.471 3.982 0 1 IHAF O=C(CNC(=S)Nc1ccccc1F)N1CCC(c2noc3cc(F)ccc23)CC1 95597042 NNGSTJDMNXYUJD-UHFFFAOYSA-N 430.480 3.799 0 1 IHAF Cc1ccc(COc2cnn(-c3ccc4c5c(n(C)c4c3)C[C@@H]3CCC[C@H]5N3)c(=O)c2)cn1 113219025 ZYAULWFPFXHJPZ-PGRDOPGGSA-N 441.535 3.746 0 1 IHAF O=C(Nc1ncc(Cl)s1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168391220 IETMKCIIHPTWAF-CYGHRXIMSA-N 449.020 3.556 0 1 IHAF CC(C)(c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1)N1CCOCC1 203853417 BCDZKMDJIFTCDH-UHFFFAOYSA-N 442.563 3.851 0 1 IHAF Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2 218519811 MLNOGJLNUKUYDQ-UHFFFAOYSA-N 447.463 3.718 0 1 IHAF CCc1c(Cl)ccc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1Cl 473133094 XGLQOVPNYYIZAZ-UHFFFAOYSA-N 447.369 3.722 0 1 IHAF COc1cncc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587140966 LDCNTIYBUMIMBI-AWEZNQCLSA-N 426.901 3.825 0 1 IHAF CC1=C(c2ccc3nc(-c4nnn(-c5ccc(F)cc5)c4C4CC4)[nH]c3c2)NNC(=O)C1 587168381 IXGJGTZRLPILDC-UHFFFAOYSA-N 429.459 3.583 0 1 IHAF CS(=O)(=O)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329013 BSPVFTMBRYXALN-FYYLOGMGSA-N 444.455 3.969 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336224 PXPIMVGSASSDMA-GMAHTHKFSA-N 444.455 3.969 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(S(=O)(=O)N(C)C)cc3)o1)O2 587409562 MLWPBZAWAFDXAM-OAQYLSRUSA-N 426.494 3.794 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(OC)ccc(Br)c21 587457724 BRKGRRCTRIRAEQ-HXUWFJFHSA-N 432.270 3.929 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]3Cc4cc5c(O)nc(O)nc5nc4[C@@]3(C)CC[C@H]12 587562014 WYTCKVPVXGBSTD-SZUKKWSHSA-N 429.476 3.851 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587777979 KIMAXRIVKIDLOM-NKTYFGPESA-N 449.320 3.624 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3)nc2c1 587783974 CCTOVYVNSHWRBW-MSOLQXFVSA-N 427.526 3.537 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587809162 RDAZPLZCVJUDLJ-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 587859239 HERCTKUSSXCJLV-GFCCVEGCSA-N 446.356 3.567 0 1 IHAF Cc1cc(N2CCN(C)CC2)nc(NCCCNc2ccnc3cc(Cl)ccc23)n1 653864063 QNNLXUHWUYPOIW-UHFFFAOYSA-N 425.968 3.653 0 1 IHAF COC(=O)c1ccc([C@]2(c3ccc(OC)nc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963611892 RBXPRXJKLYTHRZ-AKJBCIBTSA-N 448.519 3.720 0 1 IHAF Cc1nnc2c(=O)n(C3CCCC3)c3nc(Nc4ccc(N5CCCC5)cc4)ncc3n12 1857575973 QAAAQBYCFRXOHR-UHFFFAOYSA-N 430.516 3.602 0 1 IHAF CC1=C[C@H](CNC(=O)c2cnccn2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356312397 XELFNLLGDBGKIE-XUVXKRRUSA-N 432.528 3.749 0 1 IHAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@@H]2[C@](C)(CO)C[C@@H](O)C[C@]12C 2356489696 GVSSYXYWYPFQFO-CEFANGEISA-N 436.589 3.951 0 1 IHAF CCCN1CCN(CCCNC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)CC1 20286842 BUWIVHUIKBQDRY-UHFFFAOYSA-N 429.008 3.915 0 3 IHAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080736 LFXZIOOPHHWIRB-FSJXIACGSA-N 446.954 3.703 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274870 UMKKHSDQCZGTPJ-BAGYTPMASA-N 429.561 3.884 0 1 IHAF COc1cc2c(Nc3cccc4[nH]ccc34)ncnc2cc1OCCCN1CCOCC1 13559418 YYPUMNHXDHFAKD-UHFFFAOYSA-N 433.512 3.964 0 1 IHAF CS(=O)(=O)Nc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1 14957515 WNXJSXBPKJWPJT-IBGZPJMESA-N 436.537 3.550 0 1 IHAF CN[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1 34047265 LTQLAQMKBRHVMW-DQEYMECFSA-N 433.596 3.561 0 1 IHAF Cc1c(Cc2cccn2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O 36487485 YSVZRJDOEFUDEM-UHFFFAOYSA-N 426.469 3.803 0 1 IHAF CN(Cc1ccc(Cl)c(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 38253866 VCJXLTGSEZMBGI-IBGZPJMESA-N 427.282 3.883 0 1 IHAF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H]1O[C@@]3(CCCCO3)[C@](C)(O)[C@@H]12 49781470 LHTNVUZLSBZCSQ-SATWPQIGSA-N 434.617 3.634 0 1 IHAF COc1cc(-c2[nH]c(=O)[nH]c2C(=O)Nc2ccc(C(C)(C)C)cc2)cc(OC)c1OC 71340811 UUFNKFCKLMTPQD-UHFFFAOYSA-N 425.485 3.946 0 1 IHAF CCN1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181226 CTVXXXLPYWOUHW-IBGZPJMESA-N 434.544 3.658 0 1 IHAF Cn1cc(C(=O)Nc2ccc(-c3ccccn3)c(C(F)(F)F)n2)c(=O)c2cnccc21 73223654 FRCSGXOZXJZAQP-UHFFFAOYSA-N 425.370 3.662 0 1 IHAF O=C(c1cccc(F)c1)N1CCc2c(c(=O)[nH]c3c2c(C2CCC2)nn3CC(F)(F)F)C1 82222870 XHNRFHXESMBCPS-UHFFFAOYSA-N 448.420 3.892 0 1 IHAF Cc1ccccc1C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82222883 HNMZQHZMEUUEGR-UHFFFAOYSA-N 446.473 3.992 0 1 IHAF CCCCCN1CCN(CC(=O)Nc2nc3ccc(Br)cc3s2)CC1 95593821 XFQUEEMNJROJDA-UHFFFAOYSA-N 425.396 3.805 0 1 IHAF CCCNC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@H]21 95893957 PRTXYRQXPGUTJS-AQNXPRMDSA-N 428.920 3.640 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCCC[C@H]3CO)CC2)ncc1Cl 146896745 WSJSMPGXSGPPJO-SFHVURJKSA-N 428.964 3.695 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N[C@H](C)C1CC1 147401574 PJYYSXKUKSGRLU-KCPJHIHWSA-N 432.508 3.711 0 1 IHAF CC1=Nc2ccnn2[C@@H](c2cccc(C)c2)[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720862 WYTXCBFPXWWJMB-ZEQRLZLVSA-N 431.515 3.991 0 1 IHAF CC(=O)N1CCc2c(c(-c3ccc(Cl)cc3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206917293 GUTPTJHZBYQECQ-FYYLOGMGSA-N 443.881 3.893 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4cccc(C(F)(F)F)n4)nc3n2)C1)N1CCCC1 221394131 VNJFBNKNUSWEDT-CQSZACIVSA-N 444.461 3.878 0 1 IHAF CN1C[C@@H]2[C@@H]3CN(C)[C@@H]4C[C@]3(C(=O)CC3CCCCC3)[C@@H]1C[C@]24C(=O)Cc1ccccc1 299846578 GFEAMOWWKQPCGX-MZFWMAMGSA-N 434.624 3.978 0 1 IHAF FC1(F)Oc2cc3nc(CSc4nnc(-c5ccc6c(c5)OCO6)o4)[nH]c3cc2O1 586969007 FODDIPHDGSUIQS-UHFFFAOYSA-N 432.364 3.955 0 1 IHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(I)cc2[nH]1 587193672 DHTGILLOHJUYRV-ZDUSSCGKSA-N 444.317 3.685 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711216 GNYGHXQVTZTEJU-XLFHBGCDSA-N 434.227 3.696 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(Cc2nc3ccccc3s2)CC1 653793004 NTVZDNLSNKSZAC-SFHVURJKSA-N 439.614 3.662 0 1 IHAF COC(=O)c1ccc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)o1 962618965 GKVYWTJOCLMIDQ-LPHOPBHVSA-N 443.452 3.605 0 1 IHAF CCCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc21 1772592282 FKHPFDHAMHSINQ-UHFFFAOYSA-N 445.972 3.851 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1ccc2cccnc2c1)C[C@@H](NC[C@@H]1CCOC1)CC3 1772656130 CWFFDBZYGWYDTG-HKUYNNGSSA-N 446.576 3.538 0 1 IHAF O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccn4)cn3n2)c1)N1CCC(F)(F)C1 1857552550 MEKDILSUWSRNHX-UHFFFAOYSA-N 439.401 3.865 0 1 IHAF Cc1cccc([C@@H](C)N=c2[nH]c(C)nc3ccc(-c4ccn(CC(=O)O)c(=O)c4)cc23)c1 1857569557 ICLGDOXNOFTBQH-MRXNPFEDSA-N 428.492 3.755 0 1 IHAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(CCCCCO)c21 1857648109 XVQVJTDZAJHMOW-AREMUKBSSA-N 448.567 3.505 0 1 IHAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@H]2[C@@H]1C 2356314204 RICZWJRTJRILCB-MENDKHANSA-N 447.595 3.589 0 1 IHAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356418295 FHDBYXVICTYHRM-QKNQBKEWSA-N 432.536 3.668 0 1 IHAF CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CC[C@]1(C)C(C)=CCC[C@H]1C 2356420414 ZWSGURSNDHDWDQ-NFBKMPQASA-N 439.666 3.692 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356686746 RDNJHHULCYTZBN-BJGWSQBPSA-N 446.628 3.657 0 1 IHAF COc1ccccc1CNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 18202784 PZKXJIPRRSDVFT-UHFFFAOYSA-N 435.597 3.790 0 3 IHAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N(C)C)=C1C 61923390 RLRMIRLWOZZCPK-NRFANRHFSA-N 435.568 3.857 0 3 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1OC 790566 XTRBJHHXMGFNHY-AWSGJDRPSA-N 428.573 3.844 0 1 IHAF C[C@@H]1Cc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 2384677 ZCISFTCMPGDLMT-AIYSXCBHSA-N 444.462 3.696 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4049640 AAUOYJZCZHBGTG-IEBWSBKVSA-N 435.293 3.833 0 1 IHAF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4206543 GVHDWIUBPOYBSV-IRLDBZIGSA-N 429.948 3.898 0 1 IHAF O=C(CCCN1CCN(C[C@@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 22940221 MHWRZIBDNNXDFT-SFHVURJKSA-N 426.507 3.991 0 1 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC/C=C/c1ccc(OC)c(OC)c1 26942132 GQFOBPJRPMZALU-BBVFFXRHSA-N 431.529 3.647 0 1 IHAF CC(C)c1ccccc1OC[C@H](O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1 49035992 HTODTPFUFZLFBO-HXUWFJFHSA-N 436.552 3.558 0 1 IHAF CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2ccc(Cn3ccnc3)cc12 58568891 LKEHZRDNEBJENE-UHFFFAOYSA-N 437.521 3.574 0 1 IHAF Nc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085129 LOSUWSADHOOXDR-LJQANCHMSA-N 440.956 3.967 0 1 IHAF CCCn1cc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c2n1 82158087 QSRHFDVVIAWOBB-UHFFFAOYSA-N 432.444 3.797 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OC[C@H](O)CO)cccc21 95577711 WQUSMIJKIQMFBG-QGZVFWFLSA-N 425.431 3.770 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3F)cc2)c1 100114447 YIHUPVICUYIRIH-UBRQYEGLSA-N 438.524 3.630 0 1 IHAF Cc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c4ccccc4nc-3c2O)cc1 100705363 SQPCMIKIDNLAKJ-KRWDZBQOSA-N 448.548 3.927 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)O[C@@H](C)CN3S(C)(=O)=O 149721535 KGAJGRJEUWRPJD-STQMWFEESA-N 446.500 3.844 0 1 IHAF CC(=O)N[C@@H](C)Cc1ccc(C2CN(c3ncc(OC[C@@H]4CC4(F)F)cc3F)C2)cc1 149930301 YNDICDIMLXDKCJ-LIRRHRJNSA-N 433.474 3.926 0 1 IHAF Cc1cc(CN2CCC(O)CC2)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O 169711353 VDDLTKFNUOFIBM-UHFFFAOYSA-N 446.547 3.575 0 1 IHAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccc(Cl)cc2)CC1 198340394 UEERFUXXRAKWMP-VWLOTQADSA-N 449.083 3.595 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cncn3C)cccc2cn1 223684853 LJSHPLPKDCEPTG-UHFFFAOYSA-N 443.507 3.858 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCCCO5)CC2)cc1 586954574 KLIDSSKABHRJGV-UHFFFAOYSA-N 427.526 3.601 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037055 DEBJTBSEHRJHNZ-SECBINFHSA-N 431.905 3.751 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2c1 587037058 DEBJTBSEHRJHNZ-VIFPVBQESA-N 431.905 3.751 0 1 IHAF Ic1cncc(-c2nc3ccc(I)cc3[nH]2)c1 587184675 LSWPBNSNMZCUAS-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF C[C@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338980 CXBPAXVLPLADDI-PXDATVDWSA-N 431.419 3.945 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(C(O)(O)C(F)(F)F)=COc2ccc(Cl)cc21 587383024 UZMOCZLUVWZABE-GOSISDBHSA-N 441.789 3.611 0 1 IHAF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581352 HCEZOIYMYIOEKB-JYFHCDHNSA-N 446.503 3.813 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587718043 HQLMPCKVCDKRGU-DYBLOJMWSA-N 430.268 3.632 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587725467 QARIQPUHEFGCKF-YPMLDQLKSA-N 445.329 3.897 0 1 IHAF COc1ccc(CNC(=O)c2cc([C@]3(C4CC4)NCCc4c3c(C(C)C)nn4C)c[nH]2)cc1 962915749 BKMOMBQIQZOPNM-SANMLTNESA-N 447.583 3.610 0 1 IHAF CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1 1772585285 RWAWXILYOMVIFZ-UHFFFAOYSA-N 447.417 3.508 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cc1ccc(C)cc1F 1857562090 LWTZHVYMUSVADP-UHFFFAOYSA-N 447.470 3.501 0 1 IHAF CNC(=O)CCCCCn1nc(C(=O)NN2CCCCC2)c(C)c1-c1ccc(Cl)cc1 1857562159 DZYJXEKRWAARKQ-UHFFFAOYSA-N 445.995 3.949 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@H]2c2cnn(-c3ccccc3)c2)cc1 1857774666 ARRUJDVLJUAJMP-NRFANRHFSA-N 449.561 3.937 0 1 IHAF COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCOCC3)C[C@@H]2C(C)C)cc1 2356610361 ZDCVMSCWHUBCAI-QNWVGRARSA-N 428.573 3.529 0 1 IHAF COc1ccc(NC(=O)[C@@H]2Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61927137 SOTHFNUQZFMXDA-QFIPXVFZSA-N 433.464 3.666 0 3 IHAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 786033 XWXKEHSYOPYTCM-WWNPGLIZSA-N 430.504 3.883 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCCC[C@H]3C)c3ccccc3C(=O)N1CC2 4134252 QHKINWQTRZLFQX-GRFCFPJTSA-N 434.536 3.942 0 1 IHAF O=C(NC1CCCCCCC1)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@@H]13)O2 4576199 ZTLHNTBOFOJDIP-JCUDRXCFSA-N 428.960 3.851 0 1 IHAF CCN(CC)CCCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4792846 FBEXRYHXEYDGQK-DQEYMECFSA-N 446.595 3.937 0 1 IHAF COc1ccc([C@@]2(Cc3ccncc3)CCN(C(=O)N(C)C)C2=O)cc1OC1CCCC1 27325726 CDAQIZGSCYILCB-VWLOTQADSA-N 437.540 3.806 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CC[C@H]3CCCS3)CC1=O)C2 38149875 JDFGTSZHKOFGPM-BJKOFHAPSA-N 429.674 3.816 0 1 IHAF Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58604085 LIYWUYXZEMBQEH-UHFFFAOYSA-N 430.295 3.993 0 1 IHAF CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1O 72123264 AAZYBSGHHZRUEU-IBGZPJMESA-N 429.542 3.733 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 82198218 KFEZYNQJULGGIU-NRYAXDJKSA-N 446.551 3.907 0 1 IHAF CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3snc(C4CCCCC4)c3c(=O)[nH]2)c(OC)c1 84633658 CKPCTIDEXRIQJB-CVEARBPZSA-N 438.553 3.952 0 1 IHAF CC(=O)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@@H]1c1ccc(Br)cc1 103204463 SDCVGQPYKXYYTM-OAQYLSRUSA-N 428.330 3.983 0 1 IHAF N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4F)c3F)c2c1 113517196 KUBNUYYKOBXLOM-UHFFFAOYSA-N 438.415 3.745 0 1 IHAF CCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169328192 PBQRCQNGJVQACS-VMNRFJFLSA-N 436.593 3.573 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 255257896 PBLXVDNSLUFVHF-ZIUZKCRHSA-N 446.628 3.944 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OC)(c1ccc(OC(F)F)cc1)CC2=O 587466144 MDIJNASLHIMKBK-QHCPKHFHSA-N 448.418 3.939 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)([C@H](OC(=O)c1ccccc1)C(=O)OCC)CC2=O 587477627 DKJUXUPKGOUKTJ-QPPBQGQZSA-N 426.465 3.857 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(-c3ccc(S(N)(=O)=O)cc3)o1)CC2=O 587488233 PMPNCFBKSLRAES-NRFANRHFSA-N 427.478 3.959 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1cc(F)c(F)cc12 587574146 ZDRXQELKUOKXDR-DENIHFKCSA-N 444.411 3.705 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587733417 OIFDROYVFXSWNM-MLCYQJTMSA-N 428.298 3.683 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)nc1OC 587764616 AJHISTQPDGYVDZ-GIGQVBGESA-N 425.298 3.807 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OC 587770181 PNZYLVSMNMKSSF-RFAUZJTJSA-N 441.297 3.641 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797606 MKGTZQZIFUVXGI-HXPMCKFVSA-N 430.314 3.614 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587803484 QAHXKWKPTBAFEP-SBKAZYGRSA-N 447.308 3.948 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H](c1cnn(Cc3ccc(OC(F)(F)F)cc3)c1)NCC2 962938412 WGWOPHOXFKGCIH-NRFANRHFSA-N 444.457 3.767 0 1 IHAF CC1=C[C@]2(CC(=O)N1[C@@H](C)C(=O)O)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963817732 OSMAOHVENHGZTM-MRDQGFSESA-N 445.519 3.697 0 1 IHAF O=C(NCc1ccc([S@@](=O)c2cccc(C(F)(F)F)c2)cn1)N1Cc2ccncc2C1 1772576451 XTYVJJLYWYTQPS-HKBQPEDESA-N 446.454 3.888 0 1 IHAF NC(=O)[C@H]1CCCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772599383 UOYUEQHEQQLTQS-AWEZNQCLSA-N 444.413 3.778 0 1 IHAF COc1cc(N(Cc2ccc(C)c(F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772623452 YWMVCZZCXSWHGE-IRXDYDNUSA-N 430.451 3.997 0 1 IHAF C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1 1857545479 CJOOWLHUQAZTTE-HNNXBMFYSA-N 433.487 3.925 0 1 IHAF Cc1cc(I)cc2c1N[C@H](c1c[nH]nc1-c1ccccc1)NC2=O 1857744407 ONJMAHAXVQZAGP-KRWDZBQOSA-N 430.249 3.844 0 1 IHAF COc1cc2c3c(c1OCC1CC1)-c1cc(NS(C)(=O)=O)ccc1C[C@@H]3N(C)CC2 1911577463 QOYZJHQPOMNUHQ-IBGZPJMESA-N 428.554 3.608 0 1 IHAF COc1ccsc1S(=O)(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 145652692 GZLGERNROYEIAV-UHFFFAOYSA-N 435.367 3.870 0 3 IHAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N(C)C)cc1OC 4053660 UWYUTIDWRQAFBU-PKOBYXMFSA-N 433.302 3.646 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4206541 GVHDWIUBPOYBSV-UNMCSNQZSA-N 429.948 3.898 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NCc3ccco3)CO[C@H]12 4236492 FYUBIOBKORDXAK-WBADGQHESA-N 436.464 3.945 0 1 IHAF biogenic O=C(O)CN1C(=O)[C@H](O[P@](=O)(O)CCCCc2ccccc2)CCc2ccccc21 13737326 ZAGLCORVVOGVQY-HXUWFJFHSA-N 431.425 3.644 0 1 IHAF O=S(=O)(c1ccccc1)N1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 28572478 KRMLHHOPYDDSGR-UHFFFAOYSA-N 425.350 3.750 0 1 IHAF COCCNC(=O)[C@H](C)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 33116015 ISFVFDZZMDQYIZ-QGZVFWFLSA-N 435.524 3.746 0 1 IHAF CC(C)[C@H]1Cn2c(c(NC(=O)c3ccco3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206650 LJJZYCFVTBUREP-LJQANCHMSA-N 444.491 3.507 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C)CC1 95662932 OAJGTEPRAFZQOW-QFIPXVFZSA-N 441.522 3.967 0 1 IHAF CCO[C@H]1OC(C(=O)N2CCCC2)=C[C@@H](c2ccc(Br)cc2)[C@@H]1CCCO 95783959 ADTLLMZOSWFMDQ-WFXMLNOXSA-N 438.362 3.821 0 1 IHAF O=C1NCC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)O1 169346008 KKCYQCCJVHTOLY-UHFFFAOYSA-N 442.825 3.599 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4nccc4c3)c2)c2cncnc21 169707969 VSIVVBAQNGXYSX-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@@]13OC[C@H](C)C[C@H]3O)[C@@H](O)[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 255277632 WQAUECQWLVXHPS-SGWGZQSZSA-N 446.628 3.656 0 1 IHAF COC(=O)c1cc2[nH]c(COc3c(C=O)cc(Br)cc3OC)nc2cc1OC 586980267 MIUGLNSBMXKZRD-UHFFFAOYSA-N 449.257 3.521 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cccc(C(N)=O)c3[nH]2)c1 587050054 MLWNXYMYSWEXCV-KTKRTIGZSA-N 425.876 3.706 0 1 IHAF N[C@@H](N=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154145 KLYAHUCSDVTGID-IBGZPJMESA-N 425.445 3.894 0 1 IHAF COc1cc2c3c(c1)OC(c1ccc(C(=O)O)cc1)(c1ccc(C(=O)O)cc1)[C@@H](C2)C3=O 587448862 HDWOYMOCBYGLQU-IBGZPJMESA-N 430.412 3.783 0 1 IHAF Nc1ncc2c(n1)C[C@H](c1ccco1)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577415 SEPUPZAJEDEVMU-WXQUHVEVSA-N 441.443 3.945 0 1 IHAF CN1CCC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587595668 PUDZVTASMMJEBD-NXQMDHLFSA-N 430.460 3.513 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808132 NFESESVAVZMXBW-YEJXKQKISA-N 434.305 3.807 0 1 IHAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@@H]1NC[C@H]2CC(=O)N(C)c3cccc1c32 963033164 QBCXQMOMHPAZLR-MWTRTKDXSA-N 437.540 3.863 0 1 IHAF CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3ccc4oc(=O)ccc4c3)c2)cs1 1260453017 LBOAEUYMHHTFEN-UHFFFAOYSA-N 441.490 3.676 0 1 IHAF CC1(C)CCC[C@@]2(C)[C@H](Cc3c(OS(=O)(=O)O)ccc(O)c3C=O)[C@](C)(O)CC[C@H]12 2356856231 RYXAFXKDHMONBM-NPDDRXJXSA-N 440.558 3.922 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080820 WQQNWWUWECOASP-PZJWPPBQSA-N 433.911 3.790 0 1 IHAF O=C(Nc1ccccc1C(=O)Nc1ccc(F)cn1)c1ccc(-n2ccccc2=O)cc1 29047265 RCEPMDOCJONGTC-UHFFFAOYSA-N 428.423 3.876 0 1 IHAF Cn1cc(-c2ccc3c(c2)[nH]c2c(C(N)=O)cnc(N[C@H](C4CC4)C(F)(F)F)c23)cn1 43205752 KFXMLXYIPRAORY-GOSISDBHSA-N 428.418 3.968 0 1 IHAF COCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccccc1F 82153082 JFXAKYNECQGAJW-UHFFFAOYSA-N 428.895 3.967 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc(F)cc1 95894218 SXCZHWGWCCEFBQ-JBRSBNLGSA-N 432.495 3.824 0 1 IHAF O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3nccnc3c1)CC2 96173184 CKIHTGXZLGORGW-UHFFFAOYSA-N 426.524 3.915 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1cccc(/C=C/I)c1)N2 101174757 MBCIBUXZJAIISR-NYTBBURDSA-N 429.273 3.829 0 1 IHAF COc1ccc2cc(-c3cc(C(N)=O)c4ncnc(N[C@H]5CCCNC5)c4c3)ccc2c1 114342667 WTXOBVPDUBTCKU-IBGZPJMESA-N 427.508 3.721 0 1 IHAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1 168966418 GJKGOLAEKKKXBM-IQGASKDCSA-N 426.601 3.903 0 1 IHAF COC(=O)[C@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 169368785 RLAZFIRTXSVDJS-XKPWIFIJSA-N 443.712 3.984 0 1 IHAF CCOC1CCC2(CC1)Cc1ccc(-c3cccc(OC)c3)cc1[C@@]21N=C(N)N(C)C1=O 169700489 MYXJWEOTNCACCL-GMLZKYASSA-N 433.552 3.866 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)cc2n1 205639983 PQGBVTXVOBDHIA-FQEVSTJZSA-N 433.405 3.903 0 1 IHAF 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[C@H]12 238758025 RUABDWHGFBIFOR-QTFZVBOYSA-N 433.589 3.638 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OC[C@@]23CCCC[C@@H]2C3(F)F)cc1F 261091107 DNBLSWMYCDCXHY-RDJZCZTQSA-N 437.867 3.905 0 1 IHAF O=C(O)c1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1F 586958045 CHSVLARPVNHTKU-RUZDIDTESA-N 425.279 3.903 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Cl)ncnc2[nH]1 587140459 GYCJDSLLJKAYBV-GFCCVEGCSA-N 432.308 3.865 0 1 IHAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1OC 587172748 KZIJHXQATRPDHD-UHFFFAOYSA-N 425.391 3.953 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(N4C(=O)C=CC4=O)cc1)[C@@H](C2)C3=O 587435191 DHDGAGSGQVKEPB-KDYSTLNUSA-N 437.451 3.816 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cccnc1N1CCN(Cc4ccccc4)CC1)[C@@H](C2)C3=O 587441026 CVGBKSRUJGBMEQ-BKMJKUGQSA-N 441.531 3.901 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587607045 GWNIDBMRSDCVGQ-PLJVPZJSSA-N 436.460 3.509 0 1 IHAF C[C@]1(c2cccc(NS(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609307 UZAPQOBDVIABJS-DENIHFKCSA-N 425.462 3.641 0 1 IHAF COC(=O)c1c([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2n1C 962632851 JIRUYEBRTWYZMX-UGSOOPFHSA-N 448.397 3.552 0 1 IHAF COc1ccc2cc([C@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)oc2c1 962972097 TZRCOEWKNNFNHC-VFNWGFHPSA-N 435.810 3.596 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2)NCCc2cc3cccc(OC)c3nc21 963055586 JOTMXFUTVSWLBW-DEOSSOPVSA-N 438.911 3.808 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(Br)cc1)[C@@H]1CCNC1 963635688 NRHSRJQMGIFJGN-GZWGPKMKSA-N 431.374 3.854 0 1 IHAF O[C@H](CN1CCC(c2nnn3cnc4[nH]ccc4c23)CC1)c1ccc(C(F)(F)F)cc1 1772636720 WOSMSPVAZXEVGP-QGZVFWFLSA-N 430.434 3.537 0 1 IHAF N=C1NC(=N)N(c2cccc(Cl)c2)C2(CCN(C(=O)c3ccc4ccccc4c3)CC2)N1 1857749773 SABXNZBSGWRVRN-UHFFFAOYSA-N 446.942 3.994 0 1 IHAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](SC(C)=O)C4)cc(C)nn23)cc1OC 1911585448 NWIDGQWNWCEROA-QGZVFWFLSA-N 426.542 3.889 0 1 IHAF O=C1NCC2(CCN(CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 1640517 YHAAOYLFPAQIRN-UHFFFAOYSA-N 439.531 3.870 0 1 IHAF NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12 3807836 FYCXANKHKYEXTR-UHFFFAOYSA-N 428.536 3.550 0 1 IHAF CC(C)(O)CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358408 VZDBWQNQFMOAPI-JOCHJYFZSA-N 441.524 3.818 0 1 IHAF C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O 13807754 OBFAZXJZCQDBEH-JXFKEZNVSA-N 438.450 3.893 0 1 IHAF CCCO[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 28525162 RHHIHFNKCAJEAJ-APQHQBNPSA-N 432.513 3.864 0 1 IHAF COc1ccc2c(c1)c1oc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c1n2-c1ccccc1 29393597 DKEAZWZWBWVRHL-UHFFFAOYSA-N 432.440 3.938 0 1 IHAF CC[C@@H]1C[C@@H](C(=O)NCc2cccc(N)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71332440 UIMPAJVJPBIYQJ-UYAOXDASSA-N 433.556 3.792 0 1 IHAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144272 GYWIVZRTWWWDLB-UHFFFAOYSA-N 440.544 3.786 0 1 IHAF COc1cc(-c2nc(N3CCOCC3)ncc2-c2nc(C)c(C)s2)cc(OC)c1OC 82167035 WEOPQUAVCNTFAQ-UHFFFAOYSA-N 442.541 3.746 0 1 IHAF O=C(CCN1CCCCC1)N1CCN(CCNc2c3c(nc4ccccc24)CCCC3)CC1 84668905 OCZGACDAHZKCBW-UHFFFAOYSA-N 449.643 3.546 0 1 IHAF O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCCc1ccccc1 84688556 DKCBDVYPDFSXEL-DEOSSOPVSA-N 438.531 3.819 0 1 IHAF Cc1cc(C(=O)C[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 100636916 LIQNIVWEYLOLFL-BGYRXZFFSA-N 438.572 3.904 0 1 IHAF COc1ccc(-c2cc(NC(=O)N[C@H](Cc3ccccc3)C(=O)O)c(C(=O)O)s2)cc1 103292710 FARUJXRRLJYHNN-QGZVFWFLSA-N 440.477 3.939 0 1 IHAF Cc1ccc(S(=O)(=O)c2cc3cnc(Nc4cccc5[nH]ccc45)nc3n(C)c2=O)cc1 117721000 LXHBYNYYXSUIGS-UHFFFAOYSA-N 445.504 3.695 0 1 IHAF CC(=O)N(C)CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144844902 FCYJVQRKCJAVNH-QFIPXVFZSA-N 445.441 3.723 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C(=O)C(C)C 169331630 QGYQHGWHZCMPIT-VVLHAWIVSA-N 441.309 3.583 0 1 IHAF CCCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2cccnc2)cc1 169687320 FOYAHXGYQANDEU-FGZHOGPDSA-N 432.476 3.924 0 1 IHAF O=C(Nc1ccc2c(c1)NC(=O)[C@@H](N1CCCOCC1)C2)N[C@@H]1CC[C@H](c2ccccc2)C1 169704996 BXLKMTBOOTUIDN-LEEZEASISA-N 448.567 3.730 0 1 IHAF CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCc2ccccc2CC1 201207629 DAWZTCXCSMUINX-MHZLTWQESA-N 440.522 3.991 0 1 IHAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]3(O)C=C[C@@]4(O)C[C@@H](O)CC[C@@]45CO[C@@H](C[C@]12C)[C@@]35O 255208876 FCROIUZMIRXNTR-UQUGVQBTSA-N 448.644 3.578 0 1 IHAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN(Cc3ccco3)C[C@H]3CCCO3)C(=O)O[C@@H]1C2 299877189 GVLCACGVZZREFK-MBZBAWEWSA-N 429.557 3.788 0 1 IHAF CC1=C(C(N)=O)[C@@H](c2ccccc2C(F)(F)F)N2NC(SCc3ccccc3)=NC2=N1 473136600 SLVDEQFCOJHNFC-QGZVFWFLSA-N 445.470 3.985 0 1 IHAF N[C@@H]1CCCC[C@@H]1NC(=O)c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1 473151579 QPLLDFRFUSGOMY-NEPJUHHUSA-N 445.367 3.920 0 1 IHAF C[C@@H](CSc1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587171785 SMKFFRQBFPNQKF-AWEZNQCLSA-N 435.546 3.619 0 1 IHAF Fc1cc2c(c(Cc3nc4c(I)cnc(Cl)c4[nH]3)c1)OCOC2 587172209 ZTDOUNNMZLZBKP-UHFFFAOYSA-N 445.619 3.812 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587178640 HNUFNAHQBWETHF-UHFFFAOYSA-N 449.227 3.750 0 1 IHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587432176 UJBBDUMZXSLAHJ-HXOBKFHXSA-N 447.443 3.548 0 1 IHAF Nc1ncc2c(n1)C[C@@H](c1ccco1)C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577419 SEPUPZAJEDEVMU-XILATRJDSA-N 441.443 3.945 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccccc2NC=O)N1 587741128 GAVKHGQNUFWOSC-FKIZINRSSA-N 435.293 3.799 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCN3CCOCC3)c2)N1 587774421 NMNQNUJRGHSORN-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF CC(=O)c1ccc2c(c1)[C@](C)(c1cnn3c1CCC3)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962616973 BCKXXPSFFMAFAE-GBXCKJPGSA-N 439.512 3.542 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)C1=C2CO[C@@H](c3ccccc3)OC[C@H]2ON1 963028039 BKEHIVJMIQBUHO-QGDZQMKYSA-N 445.519 3.507 0 1 IHAF COc1ccc([C@H]2CC(c3cccc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958760 QHXNVBSVVGBJQX-JOCHJYFZSA-N 425.485 3.837 0 3 IHAF COc1cc(NC(=O)C(C)(C)n2cc(-c3ccc(OC)c(OC)c3)cn2)cc(OC)c1 205228354 VSAJFBOIEWVHGP-UHFFFAOYSA-N 425.485 3.958 0 3 IHAF CCOC(=O)COc1nc(-c2cccs2)nc2ccc(I)cc12 1663597 TWPXHBBUBWNCHL-UHFFFAOYSA-N 440.262 3.905 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049637 AAUOYJZCZHBGTG-HKUYNNGSSA-N 435.293 3.833 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4310443 IBEWCSNPLFXGRF-FCEUIQTBSA-N 445.560 3.503 0 1 IHAF COc1ccccc1N1CCN(CCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 13586523 JFMANZSFYXURGX-OAQYLSRUSA-N 437.584 3.800 0 1 IHAF COc1cc([C@@H](OC(=O)c2cc(OC)c3c(c2)OCO3)[C@H](C)C(C)=O)cc(OC)c1OC 14824190 UMPFZWIPEWEVRH-ODXCJYRJSA-N 446.452 3.573 0 1 IHAF biogenic Cc1cc2c(cc1C)N(CCOc1ccc(/C=C3/SC(=O)NC3=O)cc1)[C@@H](C)C(=O)N2 28369855 VHMHUWVZHMSMHC-SLDJAQPHSA-N 437.521 3.853 0 1 IHAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2cccc(F)c2CS3)cc1 28521659 OQGYRCHZMQHAGH-UHFFFAOYSA-N 429.420 3.950 0 1 IHAF O=C(NCc1cn(Cc2ccccc2)nn1)Nc1cccc(C(=O)NCc2ccccc2)c1 84669457 PZCOUXZRXIUSCU-UHFFFAOYSA-N 440.507 3.578 0 1 IHAF C[C@H]1C(=O)N[C@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95663747 VYMVFFWJSQISGH-YQZQBRGNSA-N 436.508 3.851 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 101009178 ZPTFWAOJOHQVHT-REHUZNOOSA-N 447.560 3.806 0 1 IHAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 118848629 JPRNSFJGDQASLM-WIYYLYMNSA-N 441.597 3.714 0 1 IHAF O=C(OCC1CCN(C[C@H]2CC[C@@H](C(=O)O)C2)CC1)c1c2n(c3ccccc13)CCCO2 299822705 BDEZLCMWCGXDMA-RBUKOAKNSA-N 440.540 3.794 0 1 IHAF CCn1c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)nc2cc(N3CCOCC3)ccc21 474609616 RHPFHNFTPUBQQQ-OAHLLOKOSA-N 448.976 3.586 0 1 IHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 586941183 QKHPCXGWMHFMPQ-VOTSOKGWSA-N 441.738 3.773 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OCc3ccccc3)C/C1=C/N(C)C)O2 587397255 YWHXOTASOSRDDI-MHVKMUOSSA-N 435.524 3.769 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]1[C@H]1COCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587435577 GOKVPYLHLJMIBN-KKFFFLSNSA-N 429.513 3.617 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587779494 STOCFGCBWKPNLX-CWKPULSASA-N 445.288 3.926 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNc1nc2ccccc2s1 587870011 XLUCCTFLRZDWQI-UHFFFAOYSA-N 433.415 4.335 0 1 IHAF CCC/C=C/C[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1 653745764 RBIPMDRSTBQXSJ-XDNMCPITSA-N 439.596 3.608 0 1 IHAF CN(C)C(=O)COc1cccc([C@@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962700867 LEPZGURKCMUBCK-KOSHJBKYSA-N 428.573 3.920 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cc(C(=O)O)co1)N2C(=O)OC(C)(C)C 962714125 UROAZBCBGZMUQX-FDDCHVKYSA-N 445.443 3.858 0 1 IHAF NC(=O)N1CCc2sccc2[C@@]12C(C(=O)O)=CN(Cc1ccccc1)c1ccccc12 962717642 URZDHVOWQKDEAV-DEOSSOPVSA-N 431.517 3.917 0 1 IHAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356391497 YHRSWCNZZAMWHD-LZLYRXPVSA-N 447.963 3.831 0 1 IHAF COc1ccc(CN2C[C@H]3CN(C(=O)c4ccc(Cl)cc4)CCN3C(C)(C)C2)cc1 2356454755 WPBVOIWCYBXSAI-NRFANRHFSA-N 427.976 3.769 0 1 IHAF CC(=O)C[C@@H]1OCc2cc(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 2356872249 YQQLFNGTZOJDPF-PYMOADAKSA-N 444.568 3.820 0 1 IHAF Cc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)c(O)nc2c1 8582813 QTQLOLPAYJQSQY-OAQYLSRUSA-N 436.560 3.922 0 3 IHAF CCOc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccnc2)C3=O)cc1 9393138 DKWOOOLYNBMLEF-UHFFFAOYSA-N 431.492 3.696 0 3 IHAF CCc1nc2c(OCc3ccccc3C(=O)OC)cccn2c1N(C)C(=O)c1ccncc1 61905503 DMWQSFZXUOMJJP-UHFFFAOYSA-N 444.491 3.934 0 3 IHAF COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 4757166 RTQQXZYIUMYRHD-FUDKSRODSA-N 426.488 3.614 0 1 IHAF CC(C)(C[C@@](O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O 13916625 WUXTURZHMMFRPK-HXUWFJFHSA-N 441.377 3.802 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(OC)cc2)[C@H]1Oc1ccc(C(=O)O)cc1 27211373 KZOWFNVOEAYSEM-NRFANRHFSA-N 426.469 3.657 0 1 IHAF O=C1Nc2ccc(I)cc2C1(c1ccc(O)cc1)c1ccc(O)cc1 28884009 RNURUGHYXGJHIO-UHFFFAOYSA-N 443.240 3.989 0 1 IHAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)[C@H](O)[C@@H](C(C)(C)O)O5)c(=O)c3c2O)O1 36465066 VPGYLQVOIUEAJO-GOTSBHOMSA-N 436.460 3.915 0 1 IHAF biogenic CC1(C)CC[C@H](N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21 40406514 WKHQHQNKNHJSFM-DEOSSOPVSA-N 433.596 3.932 0 1 IHAF COC(=O)Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1 64513585 XSLCJMUOZJKKRX-UHFFFAOYSA-N 425.872 3.910 0 1 IHAF NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C(F)(F)F)sc2c1CCCC2 64539616 BALHXAIETSOZPO-UHFFFAOYSA-N 440.369 3.599 0 1 IHAF O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C[C@H]3CCCNC3)C2)c2ccccc21 82157921 VCFBUZYRXPVGQV-HFJWLAOPSA-N 432.543 3.911 0 1 IHAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO 95878128 GRWHDEVQXYWGPB-SNRMKQJTSA-N 434.309 3.994 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 118937027 ALWIMEGFKSOEQI-UXILIANNSA-N 446.628 3.801 0 1 IHAF endogenous,in-man C/C=C(\C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@H](O)C[C@](O)(C(C)C)[C@@H]12 238778910 AINRTNFDFBTYDD-PEKLKZJUSA-N 434.573 3.867 0 1 IHAF N[C@H]1CC[C@H](Nc2c(C(=O)NCc3ccco3)nc(Br)c3cccnc23)CC1 254134805 PHCAOEZTFVJPSK-JOCQHMNTSA-N 444.333 3.597 0 1 IHAF CNC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261082629 BZKSKMLVLBFGTP-XAUMDUMWSA-N 446.498 3.763 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)n1 261139401 MUCDEADRFNKQSA-QAQDUYKDSA-N 430.984 3.737 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(N)(=O)=O)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O 586993348 GMKPMNURKLCXCK-JBEBIEQOSA-N 434.517 3.595 0 1 IHAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3c(O)nc(S)nc3[nH]2)c1C 587165841 LWUFJYLKZBNYOT-UHFFFAOYSA-N 441.488 3.683 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCCN1CCOCC1 587584814 BDNNZKCUTBVGMN-JYFHCDHNSA-N 447.487 3.806 0 1 IHAF COC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587591843 FDUWZMWOXPISPI-XUZZJYLKSA-N 436.416 3.656 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587796380 KDLXNMDPOXPWLX-ODXCJYRJSA-N 444.341 3.716 0 1 IHAF Cc1ccc(CNc2ccc3ncc(-c4ccc(C(=O)NCCN(C)C)cc4)n3n2)c(C)c1 653666682 FSTAKTBFHLIIKJ-UHFFFAOYSA-N 442.567 3.917 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(N3CCOCC3)nc12 653746415 MLSJNPCGOHGBCY-UHFFFAOYSA-N 429.528 3.987 0 1 IHAF CCOC(=O)[C@]1(c2cc(OC)ccc2OC)NC2(CC2)Cc2ccc(Br)cc21 961314769 ALYGMVOMSBQAGK-QFIPXVFZSA-N 446.341 3.951 0 1 IHAF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(-n3cccn3)nc2)c1F 1772615014 NZFCXHVGXYVCHG-SUMWQHHRSA-N 443.910 3.595 0 1 IHAF Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccsc2n1 1857746634 PTDSRNKNSHKRCG-UHFFFAOYSA-N 435.513 3.555 0 1 IHAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1Cc1nc2cccc(Cl)c2[nH]1 2356615604 HYWLMCZZVXAJIH-CABCVRRESA-N 447.944 3.561 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@@]2(C)[C@@H]1[C@](C)(C1CCCC1)CC[C@H]2O 2356776005 SLFCXGWXNCKDSW-RJNXLACQSA-N 448.600 3.926 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@@H]1c2ccccc2N[C@@H]1C3 40747379 NJDLDZREEYFEDV-OJAJSKTFSA-N 432.564 3.782 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1 40891614 UGELZVZEHRQJAW-XCLFUZPHSA-N 446.486 3.541 0 1 IHAF CC(=O)c1cc(OCc2ccc(C(F)(F)F)cc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1 40916759 NKWIZPAZYQUPOT-IBGZPJMESA-N 448.441 3.758 0 1 IHAF NS(=O)(=O)c1ccc(Cc2coc3cccc(OCC4CCCCC4)c3c2=O)cc1 49803453 KIUKKIGZLLXWDK-UHFFFAOYSA-N 427.522 3.990 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866011 NXZSCEHJNMFMKS-JBRSBNLGSA-N 445.494 3.696 0 1 IHAF C/C=C/c1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@H]23)cc1 95875425 SSDINZVWFGXAQN-UPGQYQTGSA-N 440.609 3.642 0 1 IHAF COc1ccc2c(c1)C1=NN(C(=O)CO)[C@H](c3ccc(OC(F)(F)F)c(F)c3)[C@@H]1CC2 95921335 RPGVJSZQQKMKSB-JLTOFOAXSA-N 438.377 3.575 0 1 IHAF in-vitro Cn1cc(-c2cnc3oc4c(-c5cccnc5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 96907456 FWLGBMIRXNXBIW-SFHVURJKSA-N 442.479 3.569 0 1 IHAF CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)[C@@H](C)O)n2)cc1 140051254 KAAFPSZABFPQAX-GILQPQBKSA-N 428.356 3.589 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 169293078 LGBFZKYXRAGZNO-RMCTWAPLSA-N 447.922 3.650 0 1 IHAF COc1ccc2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N3CCOCC3)c2c1 201539667 VJWZINBSMXYWAL-UHFFFAOYSA-N 448.928 3.575 0 1 IHAF CC1=CC(=O)O/C1=C\[C@H]1O[C@]1(C)CC[C@@H]1[C@@]2(C)CCC[C@@]3(C)C(=O)O[C@@H](C[C@@]1(C)O)[C@H]23 238747924 SMFSXHJALNMWKP-FVWCLDOBSA-N 430.541 3.820 0 1 IHAF NS(=O)(=O)c1ccc(CCc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)cc1 586930674 VMEVXCVRYXEEQL-UHFFFAOYSA-N 448.264 3.777 0 1 IHAF O=C(CCc1nc2cc(Br)cc(F)c2[nH]1)Nc1nnc(-c2ccncc2)s1 587024133 OMGKKEHLWJIZLA-UHFFFAOYSA-N 447.293 3.949 0 1 IHAF Ic1ccc(-c2nc3cccnc3[nH]2)cc1I 587178463 BSCKKQIAJSGNSP-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF O=C(O)CCN(CCc1nc2cc(Br)cc(C(=O)O)c2[nH]1)Cc1ccccc1 587193411 JZQLSXYVFGEZAL-UHFFFAOYSA-N 446.301 3.543 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1ncc(I)c1C)CC2=O 587473181 YELVIJRZYPBQEY-GOSISDBHSA-N 440.281 3.878 0 1 IHAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581627 INBMEKZLSFMEHL-WIOPSUGQSA-N 428.444 3.824 0 1 IHAF COc1ccc2c(c1OC)C1(CCN(CC(=O)OCc3ccccc3)CC1)N(C)[C@H](C)C2 962640167 ZCVGNPBRKKPNMO-LJQANCHMSA-N 438.568 3.615 0 1 IHAF COc1ccc(Br)nc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962675549 XDORWJOTPBKVHG-RXVVDRJESA-N 442.313 3.589 0 1 IHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cc[nH]n1 963000394 WNDYMIPNXQWDNG-QHCPKHFHSA-N 439.899 3.827 0 1 IHAF Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4ccc5c(=N)[nH][nH]c5c4)cc3)CC2)cc1 1857541141 GIWXRKISGPTVIE-UHFFFAOYSA-N 439.519 3.549 0 1 IHAF O=C1Nc2ccc(Cl)cc2C(=O)N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]12 1857646045 NLLUCTOWKHVDPZ-QFIPXVFZSA-N 445.906 3.926 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C 2356471047 IZSOKVKTMKUCGT-YHBXZPEFSA-N 448.644 3.735 0 1 IHAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1C[C@H](O)[C@H]1[C@@H](C)[C@@H](CC(=O)OCCN(C)C)CC[C@H]12 2356482640 PYTPAVWXFBRPAE-ZMVCJEGISA-N 437.621 3.510 0 1 IHAF CC=C(COC(=O)C=C(C)C)C(=O)OCc1ccn2c1[C@@H](OC(=O)C=C(C)C)CC2=O 2356768242 LNJLPJMURUHNJU-SFHVURJKSA-N 429.469 3.581 0 1 IHAF CC(C)c1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1 4205750 LNOQQDVPXRUYCX-IFMALSPDSA-N 430.932 3.680 0 1 IHAF CC(C)c1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1 4205754 LNOQQDVPXRUYCX-IRLDBZIGSA-N 430.932 3.680 0 1 IHAF O=C(O)CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C[C@@H]3COc4ccccc4O3)[C@@H]2C1 26146686 WLDPJEVWPSJSAO-AVPCHUMISA-N 428.525 3.722 0 1 IHAF CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)O)cc1 36222418 XDEYLPDDRSQZQP-MOSHPQCFSA-N 438.528 3.911 0 1 IHAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2cn1 38347541 ANMROLJXNZCODC-UHFFFAOYSA-N 446.429 3.986 0 1 IHAF CC(C)c1ccccc1OC[C@@H](O)CN1CCC(CN2C(=O)c3ccccc3C2=O)CC1 49035994 HTODTPFUFZLFBO-FQEVSTJZSA-N 436.552 3.558 0 1 IHAF COc1cc2nncc(-c3ccc(N4CCC(O)(c5ccccn5)CC4)nc3)c2cc1OC 59050117 FYQVWVJYXDHCCN-UHFFFAOYSA-N 443.507 3.592 0 1 IHAF COC(=O)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1 72175359 HRAZLOGCIRTTGT-UHFFFAOYSA-N 443.463 3.817 0 1 IHAF CCN1CCN(c2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)CC1 82132060 DWFWDKKXCXYLAQ-UHFFFAOYSA-N 435.572 3.834 0 1 IHAF COc1ccc(-c2nc(N)c(C(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC 84669608 NPHIEOGJOQVIKL-UHFFFAOYSA-N 430.482 3.666 0 1 IHAF O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1c(Cl)cccc1Cl 95562728 QILQZWUQLFATGY-UHFFFAOYSA-N 441.336 3.852 0 1 IHAF CNC[C@@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1ccccc1 114345288 FRCWIKMEVRFKBJ-JOCHJYFZSA-N 427.508 3.680 0 1 IHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)CNC(C)=O)c2c1C 118821912 YDHRAQDACYUEAV-SNVBAGLBSA-N 432.477 3.572 0 1 IHAF Cc1c(C(=O)N[C@H]2CC[C@H](O)CC2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118885016 WJBORESNOZXYHR-GASCZTMLSA-N 441.557 3.959 0 1 IHAF Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 136098527 GCLMUAJOPNUVTR-OAHAWELDSA-N 434.580 3.926 0 1 IHAF COc1cc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NCC3(C)COC3)c2n1 223685933 ZIEOKXFSFAWMHX-UHFFFAOYSA-N 445.527 3.934 0 1 IHAF O=C(O)C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCCN4[C@@H]21)C3 238788400 QIXSZMKCZMNXDA-CXQCBJPKSA-N 426.601 3.754 0 1 IHAF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](OCc2ccc(Cl)nc2)CC1 299847734 OWPLBNYGYPTRQO-GOSISDBHSA-N 436.299 3.684 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCO3 586935438 HNJHXJWRLCZJMX-AWEZNQCLSA-N 433.555 3.681 0 1 IHAF CCOCCN1C(=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772652 WCEGYRWGMSAANO-ZSEKCTLFSA-N 433.321 3.749 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(N3CCOCC3)nc3ccccn23)N1 587775195 PPIQFLSWHORDPN-DJJJIMSYSA-N 445.336 3.696 0 1 IHAF CCOC(=O)C1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587838813 CLRFKZQBBXWAMH-FIKIJFGZSA-N 448.288 3.911 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)[C@@H]4C[C@H]5C[C@@]46C[C@@H]56)cn3n2)c(-c2ccc(F)cc2)n1 1772582927 OHSJWPUMSBSYCT-ZHBQUOKTSA-N 428.471 3.921 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC[C@H](Oc4ccccc4Cl)C3)n2)c1 1772640262 JJPJXQOMSPFXPN-KRWDZBQOSA-N 438.919 3.676 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cncc(C(F)(F)F)c2)C1=O 1857620469 BMUHJRCSESNQGV-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF Cn1ccnc1[C@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857655314 MUJQNKMMUNXWIV-ZWKOTPCHSA-N 428.872 3.899 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]2(C)[C@@H]1O)C(C)(C)O3 2356370231 NUUYNQBWBWOTRO-BQSXCUODSA-N 442.552 3.908 0 1 IHAF C[C@H](CC(=O)O)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@]34CC[C@@H](O3)C(C)(C)C4=O)C[C@@H](O)[C@@]21C 15261859 XOLYVYHBERHQBZ-AXTFBROVSA-N 446.540 3.503 0 1 IHAF biogenic C/C=C/C=C/C=C\[C@@H](O)[C@@H](C)[C@@H](CC[C@@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 17258240 PQNNIEWMPIULRS-JGCNQKPBSA-N 428.462 3.684 0 1 IHAF CCOC(=O)c1cnn(C[C@@H](O)c2ccccc2)c1NC(=O)NCc1cccc(Cl)c1 28702165 AKHGPHOBPSJBND-LJQANCHMSA-N 442.903 3.769 0 1 IHAF NCC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 28822123 SWFXUXPWVKGLTC-UHFFFAOYSA-N 439.781 3.967 0 1 IHAF CCCn1c(=O)c2[nH]c(C34CCC(CCCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O 34047093 BGGPFCJYYBWGTM-UHFFFAOYSA-N 430.549 3.553 0 1 IHAF O=C(N[C@H](CO)c1cccc(Cl)c1)c1cc(-c2ncnc(Nc3ccccc3)n2)c[nH]1 38428735 WWLROORXXZLBNG-LJQANCHMSA-N 434.887 3.727 0 1 IHAF Cc1ccccc1[C@H]1CC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 40412709 SRUGIIASNQGEED-HXUWFJFHSA-N 431.458 3.636 0 1 IHAF O=S(=O)(NCCCCO)c1ccc(-c2ccc(F)cc2F)c(OC(F)(F)F)c1 40576210 NERPMIWWEILHMY-UHFFFAOYSA-N 425.375 3.581 0 1 IHAF CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4OC)c(C)c23)c1 72177228 JKJOBUYOPYVAEU-UHFFFAOYSA-N 429.480 3.689 0 1 IHAF COc1cccc(OCCOC[C@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)c1 103254618 QCYNWQMGNAOLAL-OAQYLSRUSA-N 442.600 3.571 0 1 IHAF O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103256385 QPGGJLJWPWILAT-UHFFFAOYSA-N 427.468 3.567 0 1 IHAF CCOC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 226005920 OWOQIEWSVXHMBU-RUZDIDTESA-N 442.475 3.981 0 1 IHAF COC(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1OC 586999751 HPZIDLQUDHESMY-UHFFFAOYSA-N 445.225 3.600 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4csc5nccn45)[nH]c3c2)cc1 587039963 HVLBLIPEXQRSLA-UHFFFAOYSA-N 439.522 3.672 0 1 IHAF CN(C)C(=O)c1ccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2c1 587064855 WIBHEIPNRSCBQX-UHFFFAOYSA-N 436.899 3.826 0 1 IHAF Cn1nnc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c1C(F)F 587127993 DQORUYZLOWCRIS-UHFFFAOYSA-N 438.847 3.750 0 1 IHAF O=C1COc2cc3[nH]c(-c4cc(I)ccc4Cl)nc3cc2N1 587183000 ULBAONKEGMHHDJ-UHFFFAOYSA-N 425.613 3.819 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCc4ccccc4)C/C1=C\N(C)C)[C@@H](C2)C3=O 587435391 GBTWZRMHIWKHDK-HBKVBRLJSA-N 448.519 3.669 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)NCc1ccc2c(c1)OCO2 587869931 VBTQYXBVYFTYFG-UHFFFAOYSA-N 436.415 3.624 0 1 IHAF COc1ccc(Cn2c(C(=O)N3CCC(C(=O)NC4CC4)CC3)cc3sccc32)cc1 653786106 SXYNKSBHIQVUMB-UHFFFAOYSA-N 437.565 3.891 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)CCc1ccccc1)C(=O)NC1CCCCC1 653795154 OJIFGMFXOYUJKE-YAZRVPCTSA-N 448.563 3.810 0 1 IHAF C[C@]1(c2cccc(Br)n2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962636000 LEWGNOGMQNBBHE-QLJPJBMISA-N 431.208 3.605 0 1 IHAF COc1cccc(NC(=O)NC[C@@H]2O[C@H](Cc3cc(-c4ccccc4)on3)CC[C@H]2O)c1 2356286955 UHLJSDWMQRPMPK-XJUOHMSHSA-N 437.496 3.623 0 1 IHAF CC(=O)OC[C@H]1[C@@H]([C@@H]2C[C@@H](OC(C)=O)CC2=O)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356304633 WQGKVJBRHWQVGQ-RAEUIGNCSA-N 448.556 3.947 0 1 IHAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 789070 HAEQABTUNIPTHQ-FCHUYYIVSA-N 436.483 3.578 0 1 IHAF CC1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)CC1 2466671 HEHIAIHGTCJGFR-RPBOFIJWSA-N 431.580 3.762 0 1 IHAF CC(C)c1c(C(=O)N(C)C[C@@H]2CCCN(C)C2)cnn1-c1nccc(-c2cccs2)n1 12121604 LLVCYZIMXUPMAF-QGZVFWFLSA-N 438.601 3.928 0 1 IHAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC[C@@H]2CCCN2)ccc2c1CCCC2 14964529 BHDJVXNLOPBSSH-KRWDZBQOSA-N 443.569 3.618 0 1 IHAF Cc1noc(C)c1COc1ccc(C(=O)N[C@@H]2CN(Cc3ccccc3)CCC[C@H]2O)cc1 15672098 HYGKTHCIUIDTMA-JWQCQUIFSA-N 449.551 3.626 0 1 IHAF biogenic O=C(O)COCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901032 QKLWVDQKXUTTEU-UHFFFAOYSA-N 446.442 3.611 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1N1C[C@H](C)N[C@H](C)C1 35827739 MFAQTRBFQFBHDG-BETUJISGSA-N 444.384 3.989 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccc(OC)cc1 40873187 UWRCHTZWYSAPHF-WOJBJXKFSA-N 435.549 3.647 0 1 IHAF CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 40935426 KHTUUVWGUSIDDN-UHFFFAOYSA-N 433.429 3.848 0 1 IHAF CC(C)C[C@@H](N)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 45369985 LTRQSZPORQBHNI-LJQANCHMSA-N 447.539 3.738 0 1 IHAF CC(C)(C)C1=NN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)c2cc3ccccc3n2C1 45389651 QHBVRAUCMCGNST-UHFFFAOYSA-N 432.480 3.867 0 1 IHAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)NCCCN1CCCC1 82082429 BEGUTLINOPVDGD-HSZRJFAPSA-N 448.567 3.851 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCCCc3ccccc3)ncnc21 82179993 WFKRKLGABDEIAO-UHFFFAOYSA-N 442.567 3.792 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82196629 JXRHADDARRIUML-GUZVHUMVSA-N 449.595 3.782 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCCCC3)C23CN(C(=O)NC(C)C)C3)cc1 95794417 UVYBUCSZKIUQRS-CEYISNLHSA-N 439.600 3.759 0 1 IHAF COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175359 DADFLUITEZWZLO-KBXCAEBGSA-N 435.549 3.861 0 1 IHAF CC(=O)OC[C@H](O)COC(=O)[C@H]1[C@@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]21C 137997539 MVBVSKIJDOZAPB-KOUISDIFSA-N 438.605 3.864 0 1 IHAF O=C(c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(C(=O)N2CCCCC2)C1 144747108 SUYPIHOWDKGERG-QHCPKHFHSA-N 444.453 3.550 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169343623 UXRPJOLTEOYLAV-HLAYFTQSSA-N 443.543 3.823 0 1 IHAF C[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccn4)cc(C(F)(F)F)c3)CC2)O1 169350161 CDEHYPLTNBGGFF-AWEZNQCLSA-N 442.459 3.684 0 1 IHAF CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21 215982855 HNHDORFUMZBBGZ-UHFFFAOYSA-N 440.935 3.530 0 1 IHAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c2O 238780562 FEZCZZKMZMBVOU-PSCZYRQKSA-N 434.573 3.882 0 1 IHAF CN(C)c1ccc2c(c1)N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337642 MBCPGOJIUJXNLW-DHLKQENFSA-N 432.451 3.828 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4cc(CC(=O)O)ccc41)[C@@H](C2)C3=O 587452434 USAPWYYKYNYJLH-RXFWQSSRSA-N 426.424 3.558 0 1 IHAF Nc1nnc(SC[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587616510 DAAGNWMPTVYSHX-QRWLVFNGSA-N 427.507 3.729 0 1 IHAF Cc1[nH]nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c1Br 587656164 CGGPPRSMZWCIPX-UHFFFAOYSA-N 427.233 3.685 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587733434 RFPZHJCUEYKTBK-BIBXISHDSA-N 438.268 3.637 0 1 IHAF CN(C)C1(C(=O)Nc2ccccc2F)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653850976 IAJWNLCFVHFJCR-UHFFFAOYSA-N 436.535 3.515 0 1 IHAF CCOC(=O)c1ccc([C@]2(c3ccsc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962889976 AEULQACBZSKASO-NZQKXSOJSA-N 425.481 3.955 0 1 IHAF COCCOc1ccc([C@@]2(CCCC(=O)O)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609693 NUZSMQBYPUTCSM-SSOJOUAXSA-N 443.540 3.762 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)C4CCCCC4)c(F)c3)c2)cn1 1772657769 HBAPDIIIMUHKBX-JOCHJYFZSA-N 437.519 3.541 0 1 IHAF C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)[nH]c(=N)nc32)C1 1857594798 KORRUNGKDWGDNJ-AWEZNQCLSA-N 448.552 3.584 0 1 IHAF O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1 1857652226 TUEMWJKLDOXNHI-QHCPKHFHSA-N 443.547 3.921 0 1 IHAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NC1CCCCC1 1857758688 JCSBNPOXRGNCTN-OVKIHRCZSA-N 428.532 3.718 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@H](C)[C@@](C)(CCc2ccoc2)[C@@H]13 2356288191 XWBQLBXOTJMZAK-BJLLQONJSA-N 430.497 3.611 0 1 IHAF C[C@]1(O)CCN(Cc2nccs2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356627014 SWTVRZRVGSYMJT-FUDKSRODSA-N 425.529 3.779 0 1 IHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 36388560 PQQPCVAPANFYJL-PKOBYXMFSA-N 428.529 3.909 0 3 IHAF COc1cc2c(cc1OC)[C@@H]1C(=O)c3c(OC)cc4c(c3O[C@H]1CO2)CCC(C)(C)O4 3197717 CVQCSURDIPGMJV-PMACEKPBSA-N 426.465 3.936 0 1 IHAF biogenic,in-vitro C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC(C)(C)O2 5070676 DSRZHKFTQRWTGV-VGOFRKELSA-N 427.564 3.940 0 1 IHAF CCCc1nc(C)n2nc(OC)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737984 WGTWAVBPMPQPDI-UHFFFAOYSA-N 440.511 3.832 0 1 IHAF C=CC(=O)N(CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 13861825 JXKNVASLVHCEQV-UHFFFAOYSA-N 441.333 3.612 0 1 IHAF CC[C@H](C)C(=O)Oc1c(OC)c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc12 14437221 HGOSLBASTAAYFT-NSHDSACASA-N 444.436 3.849 0 1 IHAF biogenic CCc1sc(N2CCN(C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1 45193125 QRIKBWODGCCYKM-UHFFFAOYSA-N 427.401 3.737 0 1 IHAF Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2C[C@@H]3CC[C@H](C2)N3C2CCC2)cc1 58468776 KYRLBWPPCQXLFP-TZRRMPRUSA-N 432.547 3.651 0 1 IHAF CCc1[nH]c2nc(Sc3ccc4nccnc4c3)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103086403 SXENSEFRNTVSIK-FVGIMDHTSA-N 437.960 3.661 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(F)cc4F)c3)ncnc12 114345968 DHNWCWGJFSTRBB-UHFFFAOYSA-N 433.418 3.871 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 135672412 PBLXVDNSLUFVHF-GENYONHHSA-N 446.628 3.944 0 1 IHAF COc1cc(Br)c(NC(=O)C2=CNC(=O)C[C@H]2c2cccc(F)c2)cc1OC 142702523 IIOWXVRMSLPBEY-ZDUSSCGKSA-N 449.276 3.732 0 1 IHAF O=C1Nc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2CO1 144535206 JOOXWGNJGULTEL-LJQANCHMSA-N 434.452 3.931 0 1 IHAF CCN1CNS(=O)(=O)c2cc(C(=O)Oc3cccc(OCc4ccccc4)c3)ccc21 169325228 ABHZXZVBLCKFGU-UHFFFAOYSA-N 438.505 3.561 0 1 IHAF C[C@H]1Cn2c(nnc2-c2ncc(F)cn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219175210 VDOZEGIWXJADCP-VIFPVBQESA-N 440.788 3.591 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ncco4)cc3)cc2Cl)CS1(=O)=O 219607800 RBCPBLRUOYOEQG-SFHVURJKSA-N 436.946 3.529 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2ccc(Cl)cc2)cc1 299856030 BNQPICHOIGSHMZ-UGKGYDQZSA-N 439.924 3.962 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587725003 BABXNVXBRYNQMU-GTJPDFRWSA-N 449.295 3.654 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760528 KTKCFKVLMBBUAZ-QKVFXAPYSA-N 429.289 3.815 0 1 IHAF CCOCCOCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587779252 WXNBBMYVUXHRLC-UHFFFAOYSA-N 443.447 3.936 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587805543 HKJBADUBFWXGBS-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF C[C@H]1CCc2cc(C(=O)N(C)CCc3ccccn3)ccc2N1C(=O)c1ccc(O)cc1O 653683847 DTLSNWXWIAFKCH-KRWDZBQOSA-N 445.519 3.789 0 1 IHAF COc1cc(Cl)c([C@@H]2N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(OC)c1 962646739 XCEZCMPGMCVHRS-RHSMWYFYSA-N 431.794 3.944 0 1 IHAF CC(=O)Oc1cccc([C@]2(c3ccc(Cl)nc3)c3ccsc3CCN2C(N)=O)c1 962712265 OFOBFCWZRJNUKI-NRFANRHFSA-N 427.913 3.951 0 1 IHAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@]21NCCc2ccc(C(=O)N(C)C)cc21 962923682 JFPIVUHAMBBCCQ-MHZLTWQESA-N 442.515 3.925 0 1 IHAF C[C@H](CO)[C@]1(C)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963010641 GNJYFVCTMIUKFE-RCRBYDPDSA-N 426.900 3.817 0 1 IHAF CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@@H](O)C[C@H](C)Cc2cc(O)cc(c2)NC1=O 2356341155 HPTSDSLSOBEPPP-DEFHCJFDSA-N 445.600 3.941 0 1 IHAF CC1(C)CCc2cc([C@H](O)CC(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)ccc2O1 2356772544 ASZULYQAYUVSAR-JPYJTQIMSA-N 426.509 3.877 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3CC[C@H]4C(C)(C)[C@H]1C[C@]243 2356784376 OJDPMAQZWZFCNX-IGUBKNHMSA-N 432.513 3.672 0 1 IHAF C[C@@H]1[C@H](c2ccccc2)O[C@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700168 BPRFUAULRXUBAO-WYGBCJSASA-N 426.557 3.903 0 3 IHAF COc1ccc(-c2noc(-c3cc(Br)ccc3OC)c2C(=O)NCCO)cc1 2480967 MVETTWCVVUVNSL-UHFFFAOYSA-N 447.285 3.510 0 1 IHAF CCCC[C@@](C)(O)[C@@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5 3634630 LZTLVWCCEHZVHM-YURBEMDOSA-N 425.569 3.554 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040606 XOAFWDATDIDAKC-FSJXIACGSA-N 446.954 3.703 0 1 IHAF Cc1ccc(/C=C(\c2nc3ccccc3s2)C(P(=O)(O)O)P(=O)(O)O)cc1 40424534 PTLNOGYDCQLHTC-JLHYYAGUSA-N 425.339 3.827 0 1 IHAF CC(C)[C@@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@H]1c1ccccc1 40918974 RHAGDGBYHUBFSA-RNJDCESWSA-N 433.596 3.790 0 1 IHAF COc1ccccc1CCNc1nc(NC[C@@H]2CCCO2)nc2cc(OC)c(OC)cc12 82128745 USXZXEJBJFUBQZ-KRWDZBQOSA-N 438.528 3.901 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccccc1F 82150904 XLNYYPPSUDOLOR-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC(C)C)ncnc3n2CCc2ccccn2)cc1 82177894 UBOWIYXOIOYXAQ-UHFFFAOYSA-N 430.512 3.986 0 1 IHAF CCOC(=O)CCc1nc2nc(N3CC=C(c4ccc(Cl)cc4)CC3)ccc2[nH]c1=O 82231779 DVNHOLQZHRWDEZ-UHFFFAOYSA-N 438.915 3.761 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CC(O)C1 96935088 ALHCPRCDPYVWCG-UHFFFAOYSA-N 432.883 3.620 0 1 IHAF c1ncc(-c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)o1 117726276 NNAYMZZCUHMCGB-UHFFFAOYSA-N 430.516 3.750 0 1 IHAF CC(C)NC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 142197205 NVHXRZWRLSSBNX-NSHDSACASA-N 439.566 3.967 0 1 IHAF Cc1ccc(CN2C(=O)CCC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 169345815 DRHRRJLCHBGCQC-SFTDATJTSA-N 443.588 3.639 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(N2CC[C@H](O)C2)c(-c2cncnc2)c1 224374277 IPGPICBCNNRQOJ-KRWDZBQOSA-N 444.413 3.866 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc2c1 586912104 DMOHQEQVTKBOSB-UHFFFAOYSA-N 431.286 3.914 0 1 IHAF N[C@@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C[C@@H]1c1ccccc1F 587158905 YXWQGDXUWPWLPZ-GLEZIHRCSA-N 428.636 3.697 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587352833 YEVHGQCBQZJNFT-ZJSXRUAMSA-N 435.407 3.755 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608149 PIEWNOQWWVNIKT-NZQKXSOJSA-N 439.489 3.533 0 1 IHAF COc1ncc(Br)nc1-n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587866971 OOCVLONCPROBIL-UHFFFAOYSA-N 430.184 3.523 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)NC2(CC2)Cc2ccc(Br)cc21 961614235 JPWIBAXKDDEBCO-JOCHJYFZSA-N 428.326 3.812 0 1 IHAF CCn1nc(C)c(C(=O)C[C@@]2(C(=O)OC)NCCc3cccc(-c4ccccc4)c32)c1C 962667095 MPNWICBHPVMFPF-AREMUKBSSA-N 431.536 3.974 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@]1(c3ccccc3C2=O)c2c(F)cccc2C[C@@H]2CCCN21 963104791 MGNXSTTYOAOZNM-HAWMADMCSA-N 428.463 3.963 0 1 IHAF Cc1cnc([C@@H](CC(=O)O)c2cccc(-c3cncc(C(=O)N4CCOCC4)c3)c2)s1 1772577941 DRLCNQWPRVUGEL-FQEVSTJZSA-N 437.521 3.593 0 1 IHAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(Oc3ccccc3/C=C/C(=O)O)CC2)cc1 1772600589 KVMLTYSGNLQCAK-KPKJPENVSA-N 445.537 3.804 0 1 IHAF CCN(C(=O)N1CCC(C(=O)c2ccc3cnn(C)c3c2)CC1)c1ccc(C(=O)O)cc1 1911577051 XSSGDRWJVHTQAM-UHFFFAOYSA-N 434.496 3.813 0 1 IHAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@H](CC)OC(=O)[C@H](C)[C@@H]2CC[C@@H](C[C@H](O)CC)O2)O1 2356716060 ARDYSKFJCQGKCQ-HIKNPEFISA-N 442.593 3.790 0 1 IHAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@H]1O 2356829530 IZHUICWYNBIYDG-XBYXSDIASA-N 427.614 3.903 0 1 IHAF CCc1ccc(-c2nc(CSCC(=O)N3CCN(c4ncccn4)CC3)c(C)o2)cc1 3059707 RMDAYCQLQQZYFS-UHFFFAOYSA-N 437.569 3.584 0 3 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@H]3CCCC[C@H]3C)c21 2459222 NFKHHWAMAARPIB-DOMZBBRYSA-N 429.380 3.605 0 1 IHAF COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c(O)c2c(c(C(C)=O)c1O)OC(C)(C)CC2 14585766 KVVSBQGSDGQWJC-UHFFFAOYSA-N 444.480 3.926 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 28638059 KRJVPVGVFUQQGQ-AWRGLXIESA-N 436.485 3.957 0 1 IHAF CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)Cc3cccnc3)cc2)nc1 45228885 XIVKGERNUJAFFV-UHFFFAOYSA-N 432.568 3.861 0 1 IHAF CC(=O)[C@@H]1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1 62224833 FYZLYUHFDVVBDT-QHCPKHFHSA-N 430.556 3.804 0 1 IHAF Nc1ccccc1CNC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081310 YJORYACTZYRBBQ-KRWDZBQOSA-N 435.553 3.638 0 1 IHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 82145661 ONHNLKOPMHOOES-SBHAEUEKSA-N 449.599 3.804 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1cccc2oc(=O)[nH]c12 95603486 OJZVEMOQUNYCHV-MRXNPFEDSA-N 437.452 3.644 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1 96282770 DPYKXHOJAOLOOC-UHFFFAOYSA-N 427.432 3.604 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(F)F 100761649 FKZOXEDUAJXTNL-KQTLUZQSSA-N 435.252 3.666 0 1 IHAF CCC(=O)[C@@H](C)C(=O)[C@@]1(C)Cc2ccc(OC)c3c2N(C1=O)c1cccc(C(=O)O)c1N3 102016827 DZJVZDFFAGPUDR-OIRASMEMSA-N 436.464 3.862 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@@H]3C2)n1 116825564 KQUSMSOSHRVDBX-QZTJIDSGSA-N 437.544 3.873 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CC[C@H](F)C3)cc12 118772535 PAIABGAVVGLGOL-PSLXWICFSA-N 435.434 3.525 0 1 IHAF CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)[C@](C)(c2ccccc2)C1=O 169311164 OSOFLWGVCQFFGY-AREMUKBSSA-N 434.584 3.788 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707181 UXBGNASLSKYNAX-HNNXBMFYSA-N 444.413 3.555 0 1 IHAF CC[C@@H](COC)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccn1 169709815 LVHNTBQIJRVPQK-JWNTYJGQSA-N 427.545 3.740 0 1 IHAF CC(C)n1cc(Cl)c(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)n1 226109138 QCBSNZWYUBQTMD-GEDNVKPRSA-N 441.841 3.703 0 1 IHAF O=S(=O)(N[C@H](c1ccccc1)c1nc2cc3c(cc2[nH]1)OCCO3)c1ccc(F)cc1 587170982 VXFZDYMECQJCOJ-OAQYLSRUSA-N 439.468 3.541 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587767107 ICWVLBLNGLEVKN-GOPGUHFVSA-N 429.330 3.799 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1S(C)(=O)=O 587847758 HGDIRYMWUYADCH-NSPYISDASA-N 442.350 3.798 0 1 IHAF c1ccc(-c2csc3nc(O[C@H]4C[C@H]5C[C@H]4CN5)nc(N4[C@H]5CC[C@H]4COC5)c23)cc1 653686478 YOKQRKGBBONSSC-STEXWYFWSA-N 434.565 3.855 0 1 IHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)C(N)=S 962992018 XDUWLTCKJPMLJB-QFIPXVFZSA-N 446.956 3.516 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2ccncc2)C4)c1 1772600273 VMWGGHBCNJYXID-LJQANCHMSA-N 446.576 3.600 0 1 IHAF Cc1ccc(-n2cc(Cn3ncc4c3CCN(C(=O)Nc3ccccc3)C4)nn2)cc1C 1857644992 PEISYDFSGDWYGA-UHFFFAOYSA-N 427.512 3.719 0 1 IHAF CC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2O)C(=O)[C@@H](O)[C@@H](c2ccc(O)cc2)O3)O1 2356621606 JKWBRGNYYZJHPF-KTEAYJLESA-N 440.492 3.576 0 1 IHAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@@H](OC(=O)C(C)=CC)CC2=O 2356765882 VXKPTNQYUZEGSH-SFHVURJKSA-N 429.469 3.581 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2)Cc2cc3ccc(=O)oc3cc2O1 2356833262 YBMXSWRHNAJGRU-VWLOTQADSA-N 435.500 3.636 0 1 IHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 169304414 LPQNOEMURYRELT-KOSHJBKYSA-N 428.529 3.648 0 3 IHAF C[C@@H]1[C@@H](c2ccccc2)O[C@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700205 BPRFUAULRXUBAO-VUDCNRLCSA-N 426.557 3.903 0 3 IHAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790368 NGRZSUFSGKKVAP-SFTDATJTSA-N 440.540 3.785 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4048998 JPIVYHQXIDSWJP-GMVOTWDCSA-N 448.336 3.746 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1 4055467 FNWMGENTLOLHRZ-IRLDBZIGSA-N 425.916 3.561 0 1 IHAF COc1ccccc1N1CCN(CCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 13586524 JFMANZSFYXURGX-NRFANRHFSA-N 437.584 3.800 0 1 IHAF COc1cc(C[C@@H]2COC[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14435688 ODMPKURRMRTBTB-QZTJIDSGSA-N 432.513 3.786 0 1 IHAF biogenic CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36402877 DQHCVJQZPHDDTB-WMJDIJQNSA-N 434.573 3.824 0 1 IHAF O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F 43014460 MHBGCUBZCUWUDL-UHFFFAOYSA-N 448.445 3.546 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1 72112249 VFOIGDCCMUEJDD-UHFFFAOYSA-N 441.547 3.901 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CCC4=C(C(=O)O[C@@]4(C)O)[C@@]3(C)[C@H](O)C[C@@H]12 96923584 ICZJCUYQFKPVHU-HEWOXJIXSA-N 432.601 3.951 0 1 IHAF COc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101075094 UKBBZJKUTHAHCL-HMFYCAOWSA-N 428.554 3.504 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cc5)cc4=O)nc31)CCNCC2 115009087 MFEBVDHCWFVGMG-UHFFFAOYSA-N 434.927 3.645 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253065 BTSHHJQHTVNSLW-GJBGFDPUSA-N 446.628 3.944 0 1 IHAF in-man CCn1c(Nc2ccncc2F)nc2c(C3CCN(C(=O)OC)CC3)csc2c1=O 299820728 HQKUXNBKAFHBHJ-UHFFFAOYSA-N 431.493 3.701 0 1 IHAF CN=c1nc(NCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1 473090079 UWQCHZJXDUOELE-UHFFFAOYSA-N 437.491 3.585 0 1 IHAF O=C(O)c1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cc1F 586944141 LYGARMKFSMUUAA-UHFFFAOYSA-N 445.497 3.650 0 1 IHAF CC(C)(C)OC(=O)N1Cc2nc3ccc(O)c4c3c(c2C[C@H]1C(=O)O)-c1ccccc1C4=O 586988330 PBZRFWBYIPQLHV-KRWDZBQOSA-N 446.459 3.898 0 1 IHAF O=C(CCc1nc2ccc(Br)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024322 VIIWSWZCYZABLQ-UHFFFAOYSA-N 429.303 3.810 0 1 IHAF Cc1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)sc2c1C(=O)N1CCC=C1N2 587030111 YCCZCPGXUUTNFO-UHFFFAOYSA-N 445.508 3.772 0 1 IHAF COc1nc(C)c([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1I 587387310 QNVVGOVIDMAQBO-SFHVURJKSA-N 438.265 3.774 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1c(F)cccc12 587572504 VQIAOAOQWAQVOY-AVRDEDQJSA-N 426.421 3.566 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCCN2CCOCC2)N1 587775110 QMOGLRLTUGMKAX-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@](O)(c1ccc(O)c3c1OC(C)(C)C=C3)CO2 1911575537 ZDDBDEAAFLMOBT-VWLOTQADSA-N 438.476 3.959 0 1 IHAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C4 2356795779 MLCQIZZMRNYFEL-PMACEKPBSA-N 431.536 3.901 0 1 IHAF COc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3ccccc3)no2)cc1 61928026 VTDMAXVUEPIZGX-FQEVSTJZSA-N 441.509 3.851 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@H]2C(=O)N2CCOCC2)cc1 769634 PPWFDUXUIGDQLK-ZCYQVOJMSA-N 429.520 3.856 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044535 VGONQLXIVPPBRC-GGBSJPMNSA-N 443.547 3.564 0 1 IHAF O=C([C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F)N1CCOCC1 4051339 DRUDMTYWOXPOPS-MJGOQNOKSA-N 433.277 3.539 0 1 IHAF CCCCN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4793728 ZUFOZJFVKOPZEW-LOSJGSFVSA-N 446.595 3.937 0 1 IHAF COc1ccccc1N1CCN(CCN(C(=O)C2CCC(F)CC2)c2ccccn2)CC1 13556906 JQSMVIQRTYWIED-UHFFFAOYSA-N 440.563 3.774 0 1 IHAF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CO 13651836 PMXJDMUVTFCSPF-BUPULCDWSA-N 426.509 3.746 0 1 IHAF O=C(C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)N1CC=C(c2ccccc2)CC1 20116631 HZMOQGXOQYHOSK-UHFFFAOYSA-N 449.576 3.874 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(O)(CC)CC)s1 28827417 FQAQRVNTFAVEMB-INIZCTEOSA-N 439.528 3.895 0 1 IHAF COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCc2cc(-c3ccccc3)no2)n1 35801159 NBXISRRXXBEFHB-UHFFFAOYSA-N 431.456 3.874 0 1 IHAF O=C(O)c1ccc(CN2CCC(CNC(=O)c3c4n(c5ccccc35)CCCO4)CC2)cc1 66264165 QRQLJIWKYKQABQ-UHFFFAOYSA-N 447.535 3.764 0 1 IHAF O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@@]2(CCN(C[C@@H]3CCCNC3)C2)c2ccccc21 73219334 VCFBUZYRXPVGQV-DWXRJYCRSA-N 432.543 3.911 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(C)(C)N(C)C)co1 82069224 QIUDWIVBHKARRA-NRFANRHFSA-N 449.551 3.875 0 1 IHAF O=C(N[C@@H]1C[C@@H](O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95585148 XVLGMXJEFBHNKQ-FYYLOGMGSA-N 429.451 3.561 0 1 IHAF COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC 95589735 GZKPJZFKIWLJHP-OPUMOTSWSA-N 435.270 3.719 0 1 IHAF O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccc(F)cc1 95600924 LBPYDPAJVXXFQE-CUYJMHBOSA-N 445.494 3.776 0 1 IHAF Cc1onc(-c2ccc(F)cc2F)c1COc1ccc(C(=O)NC2CCOCC2)cn1 141364084 PPTRTFXKPPCZLJ-UHFFFAOYSA-N 429.423 3.811 0 1 IHAF Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnc2cnc(N3CCOCC3)nc12 148244907 BUAXTZJXZWIZAB-UHFFFAOYSA-N 441.495 3.561 0 1 IHAF CCN(CC)CC(=O)Nc1c(C[C@H]2c3ccccc3CCN2C)ccc(OC)c1OC 169323679 ZHSXWLASZDRDCC-NRFANRHFSA-N 425.573 3.756 0 1 IHAF COc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 169691852 XWDZCUNHPPMTJK-ROUUACIJSA-N 436.445 3.955 0 1 IHAF CC(=O)c1ccc([C@@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@H]3C[C@H]2O4)cc1 253989058 JBHNBBAICUHQSU-LNRXMEIDSA-N 431.941 3.772 0 1 IHAF CCOc1cc2c(=NCCCCCN3CCCC3)[nH]c(N3CCCC3)nc2cc1OC 473113717 KJZYQSRJMINCMW-UHFFFAOYSA-N 427.593 3.737 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(Br)ncc2[nH]1 587184189 PPBLDWQIXRYESZ-JTQLQIEISA-N 443.086 3.568 0 1 IHAF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587190665 MLPCNOVNSVXLRJ-LJQANCHMSA-N 444.557 3.770 0 1 IHAF Nc1cc(C(=O)O)cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1 587251601 JQBTYVVFBQACLF-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n2c(C=O)cccc12 587585604 FCTXEELOHNTHBD-ZJSXRUAMSA-N 443.411 3.947 0 1 IHAF CCOc1ccc(-c2nn(C(=O)CC3(C)OCCO3)c(=O)c3ccccc23)cc1OCC 587668758 CWDFTVPTOIFHEN-UHFFFAOYSA-N 438.480 3.654 0 1 IHAF CCOc1ccc(-c2nn(-c3nnc(COC)s3)c(=O)c3ccccc23)cc1OCC 587669134 ARKZMUAOKHTWQW-UHFFFAOYSA-N 438.509 3.848 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587779772 VYPBSGNRWGHPOL-PKQAIAMASA-N 433.321 3.805 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](O)SCC(=O)O)N1 587842801 GNEMEUSITAASAN-VMKIBOBSSA-N 440.334 3.502 0 1 IHAF COc1cc(OC)c([C@@]2(CCC(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)cc1OC 963111510 OMJPLBSHEUDKBL-MZNJEOGPSA-N 429.488 3.980 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(CC(=O)c1ccncc1)N(C(=O)c1ccccc1N)CC2 963150623 GDXOVVYPWXXNNM-AREMUKBSSA-N 445.519 3.868 0 1 IHAF CCCNC(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1 1772616050 OSWWTMZGHKYJTP-UHFFFAOYSA-N 425.325 3.763 0 1 IHAF COc1cccc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCN3CCOCC3)c12 1772630703 LZLPTOVFLVGMLJ-UHFFFAOYSA-N 437.584 3.681 0 1 IHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN[C@H](Cc2c[nH]c3ccccc23)C1 1772643887 LQSJKZJFLBYWLI-HOCLYGCPSA-N 426.948 3.753 0 1 IHAF OCCN1CC2(CCN(c3nc(O)c4c(n3)CCCC4)CC2)c2c(Cl)cc(Cl)cc21 1857619685 ULCGWFIERYSNSV-UHFFFAOYSA-N 449.382 3.718 0 1 IHAF COC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)OC)c2)OC(=O)C(O)=C1c1ccccc1 2356786534 AVQBOUXEXZCVGX-RUZDIDTESA-N 440.492 3.730 0 1 IHAF CC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95865896 RPTYMIIVYLIQRM-QVXKZJQXSA-N 427.516 3.627 0 3 IHAF O=C(c1ccc(CNc2c(NC3CCCCC3)c(=O)c2=O)cc1)N1CCc2ccccc21 100089828 LVPANSKDANIUDL-UHFFFAOYSA-N 429.520 3.842 0 3 IHAF aggregator O=C(O)COc1c(C(=O)O)sc2cc(C(=O)Nc3ccn(-c4ccccc4)n3)ccc12 14954996 GSTUBVMSFCIULP-UHFFFAOYSA-N 437.433 3.501 0 1 IHAF CC1(C)C[C@H](NC2CCOCC2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 20464640 ZFGXPYRWNNHNIQ-JPMIEVGJSA-N 443.632 3.583 0 1 IHAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN([C@@H]2SNc3ccccc32)CC1 27193540 ONENSZCCSWSBCA-HSZRJFAPSA-N 442.629 3.866 0 1 IHAF CCc1c(C)[nH]c(=O)c(NC(=O)CNC(=O)OC(C)(C)C)c1Cc1cc(C)cc(C)c1 27312464 VDLMFJDRRJAWOV-UHFFFAOYSA-N 427.545 3.917 0 1 IHAF CC[C@@H](C)C1=N[C@](C(=O)N/C=C\c2c[nH]c3cc(Br)ccc23)(C(C)C)NC1=O 38562132 BYSHQQIXWYAENH-RCSWCDTISA-N 445.361 3.987 0 1 IHAF CCCOc1cc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC 45245222 YYSJAHZDJKNFJF-RUZDIDTESA-N 430.508 3.786 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 58598568 UHVYQXVESKIWOH-UKILVPOCSA-N 438.524 3.600 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCC(OC)CC1 73221261 MUZNLZVOKJVBPC-UHFFFAOYSA-N 445.516 3.770 0 1 IHAF in-vivo COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CC1CCCCC1 95880440 YCLLCRBYAPUKCZ-ZQRMPTRQSA-N 440.584 3.523 0 1 IHAF CCS[C@@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182420 PYCIPOVCMDKXTI-CQSZACIVSA-N 437.465 3.598 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3onc(C)c3-c3cccc(F)c3)CC2)c1 103291283 ISZHDWOFLNSGSV-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF Cn1c(N2CCO[C@@H](c3cccc(-c4nccs4)c3)C2)nc(-c2ccncc2F)cc1=O 113090542 GQIXDRUJMHFLKZ-HXUWFJFHSA-N 449.511 3.683 0 1 IHAF COCCOc1cccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)c1 115656602 MJSMDNBJTJKIDH-AREMUKBSSA-N 446.478 3.664 0 1 IHAF C[C@H](CO)Nc1cc(NS(=O)(=O)Cc2ccccc2)nc(SCc2ccccc2)n1 143512788 RWKCBMYEKIDCDN-MRXNPFEDSA-N 444.582 3.504 0 1 IHAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 168992581 BQGJUXXCNWSZIZ-PUZFROQSSA-N 446.613 3.722 0 1 IHAF Cc1cc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)ccc1[S@@](C)(=N)=O 169684955 GKJRCQIJVHMRJB-LJZMDLFKSA-N 442.383 3.898 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@H]2c2cccs2)cc1OC 169687224 PXRKOYNZASCFHI-WOJBJXKFSA-N 439.489 3.553 0 1 IHAF Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC(F)(F)C3)ncnn12 169697321 PBSKSSCHVHEAQF-UHFFFAOYSA-N 449.387 3.974 0 1 IHAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)[C@@H]1C(=O)O 169720061 RTUQYAJUQMFYDS-IFMALSPDSA-N 433.464 3.927 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@@H]3[C@@H](C2)C3(F)F)cc1F 216265494 AWRUPTLQWNGDPM-SSKCKEOISA-N 443.487 3.985 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CC(=O)Nc5ccc(F)cc54)ncc23)ccn1 261148363 OJLXOBOJLPQLGT-KRWDZBQOSA-N 431.431 3.672 0 1 IHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCCc2ccccc2)CC1 299819644 AYYOUWLKXJIDQA-UHFFFAOYSA-N 447.501 3.649 0 1 IHAF Cc1ccc(O)c2c3c(nn12)CC[C@](C)(NC(=O)c1ccc(-n2cccn2)cc1Cl)C3 299864713 RYMJKJWFZREYCD-QHCPKHFHSA-N 435.915 3.865 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299874519 BNGPTXBTNDKREV-NOOIUNMQSA-N 444.531 3.897 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@@H](O)c1ccccc1 299875934 DUFTVRNELLJIQD-OOERISHNSA-N 442.600 3.757 0 1 IHAF Cc1c(CNC(O)=C2C=CC(=N)C=C2)c(C)[n+]2c(c1CNC(O)=C1C=CC(=N)C=C1)CCC2 473086004 AKVFNSAJPHAJPX-UHFFFAOYSA-O 444.559 3.547 0 1 IHAF CC1=C(c2ccc3nc(Cn4c(-c5cscn5)nc5ccccc54)[nH]c3c2)NNC(=O)C1 587029542 PUEVKNBDPFUZQZ-UHFFFAOYSA-N 441.520 3.840 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587043264 YGQIIOJARGVNRA-VQTJNVASSA-N 430.599 3.588 0 1 IHAF Brc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2n1 587186844 WQUMCHILMHBJPQ-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587193722 FIUKLFWXAYGBRA-GFCCVEGCSA-N 441.326 3.541 0 1 IHAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587558296 WHMQOTDINIJGEV-IIBYNOLFSA-N 433.407 3.979 0 1 IHAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577809 LXWBCJTVPVDVCI-APTRMMRNSA-N 448.431 3.895 0 1 IHAF CCOC(=O)[C@@]1(c2cc(OC)ccc2OC)NC2(CC2)Cc2ccc(Br)cc21 961314765 ALYGMVOMSBQAGK-JOCHJYFZSA-N 446.341 3.951 0 1 IHAF CC(C)NC(=O)Cn1cc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2ccccc21 962765756 NFFPPVNHSGPAFU-KNQAVFIVSA-N 443.469 3.901 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2cccnc2)(C2CCOCC2)N1 962927612 WQJIMZYJSGRLEB-AZGAKELHSA-N 446.503 3.849 0 1 IHAF CN(C)c1nc([C@@H]2NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(Cl)n1-c1ccc(F)cc1 963034149 XTRDVTDRJZPLMC-RNODOKPDSA-N 439.922 3.874 0 1 IHAF O=C(Cc1ccc(F)cc1F)Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1 1772592487 KGJUHDWMYVRSNR-UHFFFAOYSA-N 448.429 3.693 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044539 VGONQLXIVPPBRC-FBILRYNDSA-N 443.547 3.564 0 1 IHAF O=C1O[C@@](O)(c2ccc3c(c2)OCO3)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 13761471 XRNWLGYOIPZNLV-VWLOTQADSA-N 430.412 3.542 0 1 IHAF CCCCc1ccc(NS(=O)(=O)NS(=O)(=O)Nc2ccc(CCCC)cc2)cc1 28015084 FWAXLVSXPWPHFS-UHFFFAOYSA-N 439.603 3.975 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CCc2ccccc21 29399506 WUWJOQQEDQKJQL-IBGZPJMESA-N 433.508 3.587 0 1 IHAF COc1ccc2cc1-c1cc(ccc1O)CC[C@H](O)C[C@H]1CCC[C@H](C[C@@H](O)CC2)N1 38792145 IMHNVGKPQLKSHM-CZYKHXBRSA-N 425.569 3.959 0 1 IHAF biogenic,in-vitro O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H]1C1CC1 49089229 XBZGUMRHZRKIKL-IRXDYDNUSA-N 425.432 3.545 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210198 YDRXRYGVLKKKOQ-ICSRJNTNSA-N 433.618 3.900 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95664917 KPVCTMHNKVZWQT-FIAAPWKYSA-N 438.527 3.668 0 1 IHAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CCCCC1 95796868 IPLNHAYRQIJWSP-AZOUXBGGSA-N 440.584 3.523 0 1 IHAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CCCC2)cc1 95893415 AGXRSXSDXOLYBO-YTFSRNRJSA-N 435.524 3.593 0 1 IHAF O[C@@H]1Cc2cccc([125I])c2C[C@@H]1N1CCC(c2ccccc2)CC1 102088937 FHYAUNJNVMGZQN-SUHRZEBGSA-N 431.334 3.999 0 1 IHAF CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)OC)s2)cc1 103235250 CLNVNBONGGZZSR-UHFFFAOYSA-N 444.534 3.572 0 1 IHAF O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc2ccccc2[nH]1 138422218 SFWUBLMNCPZOJP-UHFFFAOYSA-N 425.536 3.909 0 1 IHAF O=C(N[C@H]1CC[C@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCCO1 166349688 DFGBXHILEMKPIA-LXBDKUERSA-N 434.540 3.951 0 1 IHAF CC(=O)Nc1ccc(N2CC/C(=C3\C[C@@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 205156203 BAQKGRRUFKPOPD-IVFAQJDTSA-N 425.872 3.758 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CCC(CO)(CO)O2 257377834 ALWIMEGFKSOEQI-NQMDXILRSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC[C@@H](c1nc2cc3c(cc2[nH]1)OCCCO3)n1cc(I)c(C)n1 587185919 YKBODLBWIQRSLH-AWEZNQCLSA-N 438.269 3.833 0 1 IHAF C[C@]1(Cn2c(=O)oc(=O)c3ccccc32)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342004 YDBFIMXRDSPLNK-PXDATVDWSA-N 447.418 3.617 0 1 IHAF Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532635 REWQFQVKUVFVRR-KBXCAEBGSA-N 434.945 3.790 0 1 IHAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)c(CC(=O)O)c(CC(=O)O)c1O 587939518 BWOBNTHEDKIJBO-UHFFFAOYSA-N 447.827 3.597 0 1 IHAF CCN1C(=O)[C@]2(NCCc3cnc4c(OC)cccc4c32)c2ccc(Br)cc21 963049004 AEKBCSGAINVRLK-QFIPXVFZSA-N 438.325 3.762 0 1 IHAF CN(CCCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1 1772617622 JPVITFVDRLHPGU-UHFFFAOYSA-N 447.417 3.508 0 1 IHAF Cc1cc(C)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1 1857617094 YTOIUZVWCNHWIM-UHFFFAOYSA-N 444.004 3.531 0 1 IHAF C[C@H](C1CC1)n1cnc2c(OCc3cccc(C(F)(F)F)c3)nc(=NCCN(C)C)[nH]c21 1857618553 XZEIDPBNOOFUDE-CQSZACIVSA-N 448.493 3.791 0 1 IHAF COc1ccc2nccc(CCN3CCC(NCc4ccc5c(c4)OCCO5)CC3)c2c1 1857757358 JTFSUZSFJWDBFZ-UHFFFAOYSA-N 433.552 3.811 0 1 IHAF COC(=O)CCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2[C@@H](CC(C)C)NC(=O)[C@]21C(=O)CCC(=O)O 2356326038 UBYJJKLHALKIBE-WLJKPDCTSA-N 447.572 3.679 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356511961 SBYNPGMOHLOPMF-HFEMZVSCSA-N 446.628 3.800 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]21C 2356552797 COVOPPXLDJVUSC-BGMSXIDJSA-N 448.644 3.735 0 1 IHAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)cn(CCN3CCOCC3)c12 26404799 VQGDMQICNRCQEH-GJECAEJISA-N 439.600 3.927 0 1 IHAF Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3CS(=O)(=O)c3ccccc3)c2n1 28523062 LZFWVIFXSFJRRE-UHFFFAOYSA-N 445.504 3.691 0 1 IHAF CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccncc2)CCO3)C1 55168391 ISBQJDGNPJIEMO-QHCPKHFHSA-N 436.600 3.557 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95866359 YAIRICJOSHUVPF-USZFVNFHSA-N 434.486 3.803 0 1 IHAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccc(F)cc5)C[C@H]34)cc2)cc1 95871391 VHRXQFCVUUZWJJ-MZKUHISZSA-N 444.506 3.612 0 1 IHAF CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@H]2CC2(F)F)c1 114349130 ZZCZGLYROGNMLJ-SJORKVTESA-N 425.439 3.886 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3c(F)cccc3F)C(C)(C)C2=O)cn1 116675556 SAZMQQDYNSMEFI-UHFFFAOYSA-N 429.427 3.562 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cc(F)ccc4-c4ncccc4F)C[C@H]3C2)n1 167199600 BTDYWOOJOQDJLW-IRXDYDNUSA-N 435.478 3.642 0 1 IHAF Cc1nc(-c2ccccc2F)c2c(N3CCc4c(O)nc(C5CCCC5)nc4C3)ncnn12 169711788 JXDJXNLWXSRPAV-UHFFFAOYSA-N 445.502 3.955 0 1 IHAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@@H]1[C@H]2OC(=O)/C=C/c1ccccc1 208949845 GACOFEKSDCOVMV-ZLGHWMJGSA-N 442.552 3.765 0 1 IHAF CCOP(=O)(OCC)[C@@H]1C[C@H](CN2C(=O)c3cccc4cccc(c34)C2=O)ON1C 473135638 QNNZWDYIGHBMGS-CRAIPNDOSA-N 432.413 3.664 0 1 IHAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586892011 QRKYLENYJCBKLD-IBGZPJMESA-N 429.885 3.804 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(C45CCC(CO)(CC4)CC5)[nH]c3c2)cc1 586898773 KHDCSHKXGICAKO-UHFFFAOYSA-N 441.553 3.957 0 1 IHAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(I)cnc4[nH]3)cc2N1 587124018 KMKBUBUFCWQSMU-QUBYGPBYSA-N 448.190 3.734 0 1 IHAF CN(Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169416 CXDTXXVIZCAENW-UHFFFAOYSA-N 438.353 3.572 0 1 IHAF CC[C@@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)n1cc(I)c(C)n1 587184931 GVJNDPXDORKLJF-NSHDSACASA-N 446.195 3.993 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429908 BVZXDUNZVIKDGM-CLOONOSVSA-N 432.476 3.704 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)CCn3cc(C)cn3)c(=O)c3ccccc23)c(O)c1 587666529 COPOINFOIKANCP-UHFFFAOYSA-N 445.523 3.851 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(C/C=C/c3ccc(OC)cc3OC)[nH]c2c1 587930808 VSNFRQBXINTPDN-BQYQJAHWSA-N 429.542 3.867 0 1 IHAF COC(=O)c1ccc(ON2C(=O)[C@@H](NC(=O)OCCCCC3CCCCC3)[C@@H]2C)cc1 1772648653 JNTHKZLKQDKUNK-JXFKEZNVSA-N 432.517 3.843 0 1 IHAF CC[C@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857581719 LKFSFWHRWPFROA-QFIPXVFZSA-N 443.547 3.841 0 1 IHAF CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 1857756181 MCZKEKBZKFQXFC-UHFFFAOYSA-N 426.523 3.894 0 1 IHAF COc1cc2ncnc(Oc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)c2cc1OC 1857760644 VOSCKXNNVDOPMN-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF COc1ccc(CNC(=O)[C@@H]2Cc3c(-c4cccc(C(C)=O)c4)ccnc3O2)cc1OC 61906597 NRYSUSPUHYPGPX-QHCPKHFHSA-N 432.476 3.588 0 3 IHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)c1 772480 ZEYAGDBXDDJDJM-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF C[C@@H](C(=O)NCc1ccc(Cl)cc1)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21 8593491 XOJMZNUMJZREFQ-INIZCTEOSA-N 445.972 3.957 0 1 IHAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 28883252 ALYTWLIPCNGVIJ-DJASPMHUSA-N 425.978 3.606 0 1 IHAF COc1ccc(OC[C@H](O)CN2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc1 38309271 WLSUHIWUCZVUGX-QGZVFWFLSA-N 425.447 3.997 0 1 IHAF O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(n2ccnc2)CC1 40411016 GRGZUNQGYFFNON-UHFFFAOYSA-N 431.945 3.717 0 1 IHAF CCNc1c(C(=O)Nc2cc(C(=O)Nc3ccon3)ccc2C)cnn1-c1ccccn1 64559551 OLHKOMUYMQKXIO-UHFFFAOYSA-N 431.456 3.500 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OC[C@@H]3CCCN3C)co2)cc1 82072253 VLYLTLTUSVRHHL-IBGZPJMESA-N 443.544 3.668 0 1 IHAF Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(c1ccccc1)c1ccccc1 84324232 HLVAOWTYCSGYKJ-AHWVRZQESA-N 441.575 3.762 0 1 IHAF Cc1ccc(OCCOC[C@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)cc1 103254610 QVPVBEMEPZPYHR-JOCHJYFZSA-N 426.601 3.871 0 1 IHAF Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103257216 GEZCLAKVGCBGTG-YWLJMITFSA-N 442.559 3.518 0 1 IHAF O[C@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302888 BXEWPSCIVPVASC-MRXNPFEDSA-N 434.349 3.783 0 1 IHAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccc(F)cc5)nn4C)ccc3[nH]2)n1 115832902 KHWHUMWPAFSJQZ-UHFFFAOYSA-N 430.443 3.996 0 1 IHAF CC[C@H]1CCCC[C@H]1NS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 117615980 RHUXSYLYSJLJHD-PNYFIKQUSA-N 433.622 3.841 0 1 IHAF C[C@H]1CCC[C@@H](CNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 163222056 XECAPDAVTJGFMJ-RYUDHWBXSA-N 428.373 3.829 0 1 IHAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C3=CCN(C(=O)[C@H]4CCOC4)CC3)cc1)C2 166847998 XKPAXDPEVGGXMN-QFIPXVFZSA-N 442.519 3.758 0 1 IHAF Cc1cc(C)c(-c2nc3c([nH]2)CCN(C)CC3)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 219090084 TVWIPEIGOLZWKK-UHFFFAOYSA-N 439.563 3.835 0 1 IHAF O=S(=O)(NCCCN1c2ccccc2CCc2cncnc21)c1ccc(Cl)cc1 223095004 FXBTZEIGWWUURA-UHFFFAOYSA-N 428.945 3.735 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1cncc(Br)c1)CC2=O 587461841 ZNKIWLAOGVRGFT-HXUWFJFHSA-N 434.286 3.926 0 1 IHAF O=C(Nc1ccc(F)cc1)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12 618004810 WGNKKRDNKAPAGH-UHFFFAOYSA-N 428.471 3.743 0 1 IHAF N[C@@H]1C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)c(F)cc21 963170528 AXGSVLPQYCAWES-GLJUWKHASA-N 432.776 3.883 0 1 IHAF C[C@H]1c2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C 1772597226 VUBSMDUCQHIZTO-ZDUSSCGKSA-N 426.517 3.929 0 1 IHAF Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)Cc2ccc(F)c(F)c2)c1C(N)=O 1857566030 LVFAXLYCRQAUJG-UHFFFAOYSA-N 429.448 3.867 0 1 IHAF CS(=O)(=O)c1ccc([C@H]2C(c3ccccc3)=NO[C@]23COc2ccccc2C3=O)cc1 1857633429 GYZJUILUWRJEPQ-XUZZJYLKSA-N 433.485 3.622 0 1 IHAF O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1 1857750313 SQXXQSGZKRUNHF-UHFFFAOYSA-N 431.418 3.663 0 1 IHAF COc1cc(-c2cnc3c(N4C[C@H](C)O[C@H](C)C4)snc3c2)ccc1C(=O)NC1CC1 1911571004 DMQGOXFOWZXCFW-OKILXGFUSA-N 438.553 3.873 0 1 IHAF Cc1c(Cl)c(O)c(CC=C(CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c(O)c1C=O 2356431827 HDMBFAOOJCPAHR-RBNIHVMZSA-N 438.948 3.726 0 1 IHAF CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc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c1ccc([C@@](C)(NC(C)=O)c2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1 61895749 YQOZQJDHJVABJO-OAQYLSRUSA-N 430.551 3.622 0 3 IHAF Oc1ccc(Br)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 66076305 NTSBEBIAXXATDK-UHFFFAOYSA-N 439.357 3.858 0 3 IHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049041 ZDMAAOKTSPQCGP-BJZITVGISA-N 435.293 3.567 0 1 IHAF CN(Cc1ccon1)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 11996270 WYFZRPFRSWIZIT-UHFFFAOYSA-N 440.507 3.956 0 1 IHAF CCOC(=O)Cc1csc(NC(=O)c2c(O)n(CCC(C)C)c3ccccc3c2=O)n1 13108938 DIKXVSWWHZBZBM-UHFFFAOYSA-N 443.525 3.568 0 1 IHAF O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1cccc2ccccc12 13611760 WPRZEOAUFXLXPG-UHFFFAOYSA-N 435.549 3.997 0 1 IHAF COc1ccc2c(c1)[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CC2 13807852 XXJYEXQZTBPUJV-OXJNMPFZSA-N 447.560 3.575 0 1 IHAF CC1CCC2(CC1)N=C(N)N=C(N)N2OCc1ccc(Br)c2ccccc12 45166998 MXOKKRMWTOADDG-UHFFFAOYSA-N 430.350 3.885 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3cc(F)ccc3F)c2n(C)c1=O 49067884 DZWDCMBTFCPAEB-UHFFFAOYSA-N 434.446 3.870 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C)C[C@H]1C 95688643 VAJTWMVZCANAHM-IEGUWTFLSA-N 445.604 3.641 0 1 IHAF CCc1nn(Cc2ccc(C)n(C)c2=O)c2cccc(NC(=O)c3cnc4ccccn34)c12 117891872 KMTQJFVXUZNLJB-UHFFFAOYSA-N 440.507 3.554 0 1 IHAF COc1ccc([C@@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 148406132 AVTONHYDPSFOLQ-JTSKRJEESA-N 425.558 3.543 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@@H]1C[C@@H]2O[C@@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 169361514 NJZQHRULNYNEOM-IMSXRSKXSA-N 436.485 3.957 0 1 IHAF Cc1ccc(B(OC(=O)c2cc(C(=O)O)ccn2)c2ccc(C)c(Cl)c2)cc1Cl 195222595 DCZCKYUZNCCBMB-UHFFFAOYSA-N 428.080 3.666 0 1 IHAF COCCOC1CCN(c2cc(-c3n[nH]c4cc(F)c(OC(C)C)cc34)ncn2)CC1 225561935 OVRBYSNFOQRQCD-UHFFFAOYSA-N 429.496 3.578 0 1 IHAF CCN(CC)C/C=C/C(=O)NC/C=C/c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C(C)C 299841413 ZRUYDQQRBJKALG-PTUVGOCLSA-N 432.561 3.630 0 1 IHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3nc(Cl)c[nH]c-3n2)CC1 586954118 ASNCNMZUIXAKAR-UHFFFAOYSA-N 427.917 3.679 0 1 IHAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 586964451 ZXCXFXNIDDQOMW-INIZCTEOSA-N 435.575 3.641 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc(Br)ncc2[nH]1 587181281 VSGGEPDBNYZRQP-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF CCOC(=O)C(=O)Nc1ccccc1[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1 587388077 VMXTXXXOIFPDAQ-AREMUKBSSA-N 444.487 3.988 0 1 IHAF COc1ccc(CNC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587582227 YYBBDOBVTFRDGA-DHLKQENFSA-N 433.460 3.828 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC(=O)N(C[C@@H]1CCCCO1)CC2 587582731 NVCGVEJNDZFGOM-WVBBGBOVSA-N 437.492 3.674 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586175 JDCLKWJXXIXBNG-SBJAYZTMSA-N 431.444 3.770 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753133 AAUVLPDMAHSISA-GTJPDFRWSA-N 430.321 3.826 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cc1ccc(-n2cnnn2)cc1 587867249 YMGZCHXFDFFNKZ-UHFFFAOYSA-N 442.401 3.826 0 1 IHAF CC1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](c2cc[nH]n2)C(=O)O1 962958698 OKOIVJNMHALSMI-WIYYLYMNSA-N 433.430 3.520 0 1 IHAF COc1ccc(C)cc1[C@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960225 FLPYRCZMONOCDZ-VFNWGFHPSA-N 439.842 3.643 0 1 IHAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962988097 FHYQRBYENRBENQ-KSFYIVLOSA-N 448.853 3.658 0 1 IHAF Cc1cnc([C@H](CC(=O)O)c2cccc(-c3cncc(C(=O)N4CCOCC4)c3)c2)s1 1772577942 DRLCNQWPRVUGEL-HXUWFJFHSA-N 437.521 3.593 0 1 IHAF CC(=O)Nc1ccc(CN(C(=O)c2ccc(O)cc2O)c2ccc(C(=O)N(C)C)cc2)cc1 1857568941 VCQLZAWRWBAQKG-UHFFFAOYSA-N 447.491 3.605 0 1 IHAF O=C(O)[C@@H]1[C@@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nc3sccc23)[C@H]2C=C[C@H]1CC2 1857576251 UOTANBWBEZHAAJ-CHPZLBCBSA-N 436.472 3.846 0 1 IHAF CC1(C)OC[C@H](c2ccc(CC(=O)N=c3ccn(Cc4ccc(F)c(F)c4)[nH]3)cc2)O1 1857647092 FQOZFYKBOBBSJQ-HXUWFJFHSA-N 427.451 3.637 0 1 IHAF CCOC(=O)C1=CC[C@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 34131627 ZYROTTRPQYCFRT-HXUWFJFHSA-N 430.482 3.528 0 3 IHAF O=C(Nc1ccccc1)OC[C@@H]1C=CS(=O)(=O)N1Cc1ccc(Br)cc1 95567480 WGOZAIOJJCVPOO-KRWDZBQOSA-N 437.315 3.726 0 3 IHAF CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)c1 8597259 SLIPUICUAAFNMK-UHFFFAOYSA-N 441.557 3.981 0 1 IHAF C/C=C/CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 13761877 WIPQYHNDILMGTM-KGAMEKGQSA-N 425.310 3.977 0 1 IHAF COc1cc([C@H]2Oc3cc(-c4cc(=O)c5ccc(O)cc5o4)ccc3O[C@@H]2CO)ccc1O 26653665 VZSMOFOYMTXSOR-JWQCQUIFSA-N 448.427 3.753 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 42889888 JXQVDGTUPQYPNH-AWEZNQCLSA-N 430.911 3.578 0 1 IHAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)O 45497719 JRLWFORAFTYECE-DEOSSOPVSA-N 425.525 3.896 0 1 IHAF Cc1cccc(-c2sc(NCc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1 84739775 HIFGZZBMONHQCC-UHFFFAOYSA-N 441.520 3.934 0 1 IHAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H](NC1CCOCC1)C2 95596744 YFRGEMZEDGHCOV-ZWDAVXSWSA-N 437.506 3.703 0 1 IHAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccccc1Cl)c1ccccc1O2 95598162 GAQZHAHZCUXJET-UHFFFAOYSA-N 441.959 3.626 0 1 IHAF CCN(CC)CC(=O)Nc1ccccc1-c1nc(NCCCN(C)C)c2ccccc2n1 96908893 ZOGSUTXEUGMUPV-UHFFFAOYSA-N 434.588 3.941 0 1 IHAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1 96928678 SVIMAXIFVBORAZ-UHFFFAOYSA-N 445.017 3.788 0 1 IHAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC([C@@H](O)c3ccccc3)CC1)=N2 101761236 IWVFIFQKSSKTEW-JRPXNJEYSA-N 429.542 3.607 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 105174819 XPMJNQFUPKWTPP-GUMYABAYSA-N 449.599 3.801 0 1 IHAF CC1(C)COC(=O)/C=C\C=C/CCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 169344424 CEQYRHXUFZDITL-DWWKJUGKSA-N 433.545 3.516 0 1 IHAF CC(C)Cc1cc(CNC(=O)C2[C@@H]3CN(C(=O)c4ccccc4)C[C@@H]23)nn1-c1ccccc1 220259706 AJDSKTXYDMITDW-DNQXCXABSA-N 442.563 3.705 0 1 IHAF COc1cc([C@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 261190805 ZBVVNDISBWHLSA-RENKICTCSA-N 444.535 3.871 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@H](O)c5ccccc54)[nH]c3c2)cc1 586901850 IQUQCJAQADOABZ-UGKGYDQZSA-N 435.505 3.941 0 1 IHAF COC(=O)c1ccnc2nc(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)[nH]c12 586947508 PWPFXIJMDCCUIY-UHFFFAOYSA-N 436.493 3.829 0 1 IHAF CC[C@@H](c1nc2ccc(Br)nc2[nH]1)n1cc(I)c(C)n1 587186553 ZAKGHJLKVIAPMC-JTQLQIEISA-N 446.090 3.829 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cnc(N4CCN(c5ccccc5)CC4)s1)[C@@H](C2)C3=O 587454632 ZIEQQEFILUUERK-MBSDFSHPSA-N 433.533 3.967 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCN2CCOCC2)c1 587592062 HIEWWIWGGIBQQV-BVAGGSTKSA-N 447.487 3.806 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597357 YVKBXKHTGMCBNX-BWKNWUBXSA-N 432.428 3.690 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccc(NN)cc3)c(=O)c3ccccc23)cc1OCC 587668529 CWNZABPMTZZJQV-UHFFFAOYSA-N 444.491 3.835 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775333 ZGTKVIVHBDKNNN-FKIZINRSSA-N 435.293 3.549 0 1 IHAF O=c1cc(-c2ccc3c(c2)OCCO3)[nH]c2c(-c3ccc(N4CCCCC4)nc3)cnn12 653680404 SPMQTTSMTNCRBP-UHFFFAOYSA-N 429.480 3.513 0 1 IHAF COc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1857749924 KLDSYWRXWKHOPX-JTQLQIEISA-N 447.738 3.860 0 1 IHAF CCN(C(=O)N1CCC(C(=O)c2ccc3ncn(C)c3c2)CC1)c1ccc(C(=O)O)cc1 1911581310 RGDWKTYYFMMDGT-UHFFFAOYSA-N 434.496 3.813 0 1 IHAF C[C@H]1CN[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)C1 2356475871 SSDNUGHQUZHHEE-QEQWOUAJSA-N 432.693 3.938 0 1 IHAF CC[C@H](C)C=C(C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@@](O)(CC(C)=O)C(OC)=C3 2356812111 BSAREYHEZFOODA-FNODVLLQSA-N 426.465 3.842 0 1 IHAF CC(C)Cn1c(=O)c2ccccc2n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nnc12 1331839 QTBNHJIDIWBQPX-INIZCTEOSA-N 447.564 3.770 0 3 IHAF O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 2972105 BTJYRRBYCQVSFF-UHFFFAOYSA-N 442.972 3.841 0 1 IHAF O=C1NC(=O)/C(=C2\CN(Cc3ccc4ccccc4c3)S(=O)(=O)c3ccccc32)S1 3630179 PIIHARRTDRXXQT-ZZEZOPTASA-N 436.514 3.738 0 1 IHAF CCOC(=O)C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c(-c2cc(OC)cc(=O)o2)c1C 13328356 PUBJMIWKWWBQTL-KRWDZBQOSA-N 440.448 3.826 0 1 IHAF biogenic O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cccnc1 14020430 VSGFRHHVICROBS-OAQYLSRUSA-N 436.556 3.655 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCCN3C(=O)OCc2ccccc2)C(=O)O1 27423410 KAFUJCXANXWBIR-NRFANRHFSA-N 437.496 3.627 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc(F)ccc23)cc1 29060031 QVBQBEIKCJDTGR-INIZCTEOSA-N 426.395 3.824 0 1 IHAF CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F 40423917 GEOPXFJNOXEGPU-HZPDHXFCSA-N 443.495 3.537 0 1 IHAF COc1c(C)cc(/C=C2/C(=O)N(C)C=Cc3nc(N(C)C(=O)C(F)(F)F)[nH]c32)cc1C 64453482 BEJAYEVNYHZFAQ-GXDHUFHOSA-N 434.418 3.544 0 1 IHAF COc1cccc(NC(=O)Cn2cc(Oc3ccnc4cc(OC)c(OC)cc34)cn2)c1 73220459 NZTCZQRXCIAJMP-UHFFFAOYSA-N 434.452 3.888 0 1 IHAF COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1 95559234 CFQFKSCYVRTOCO-QHCPKHFHSA-N 439.533 3.637 0 1 IHAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cnn(C(C)C)c5)[nH]c34)CC2)no1 95560176 JXPNVVDVNJDBQD-UHFFFAOYSA-N 440.939 3.674 0 1 IHAF O=C(Nc1ccccc1Cl)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95894383 QKXASKDRYKSNBV-BHDDXSALSA-N 448.910 3.756 0 1 IHAF CCCCn1c2c(c(O)nc1=O)[C@@H](c1ccc(Br)cc1)C1=C(O)OCC1=N2 103644720 BDDNTWDAFXGFDS-ZDUSSCGKSA-N 432.274 3.529 0 1 IHAF CCC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116257900 OROSVFNNWMXDQP-XMMPIXPASA-N 430.439 3.904 0 1 IHAF O=C(c1ccccc1-n1cccn1)N1C[C@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116824410 BFBYOANVYPIWQB-SFTDATJTSA-N 436.519 3.538 0 1 IHAF CC(=O)N[C@@H]1CCN(CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 146503661 RHHZYCCEMRAHJH-HXUWFJFHSA-N 435.597 3.785 0 1 IHAF CN(C)C(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207121257 LUNJTSXGSOWIDG-SNVBAGLBSA-N 425.539 3.531 0 1 IHAF CC(C)C(=O)[C@H]1C[C@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1 255255298 OOPLZEWRAYHKSF-ZUTFUHTKSA-N 446.628 3.785 0 1 IHAF CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C 255280501 XIIQNPDBQYQJDK-JSTUNGLVSA-N 430.677 3.683 0 1 IHAF CCOC(=O)COc1c(Br)cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587378938 XAWFKELPXYSWSW-QGZVFWFLSA-N 434.286 3.988 0 1 IHAF C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857535723 QYDZWEQXQBHPRJ-MRXNPFEDSA-N 428.448 3.742 0 1 IHAF CCc1ccc(NC(=O)CSc2n[nH]c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 1857542820 ASTZPUZXEYAICB-UHFFFAOYSA-N 428.514 3.791 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356605818 SMWGITAKOUTXKQ-ABQYCOOISA-N 448.644 3.737 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356753116 UCMNVQWKZHALAW-OYNMWENZSA-N 446.628 3.800 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4077696 QRQVVCFAQRHMJD-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccncc1 13559128 LTDNMCUFDBNGQS-SFHVURJKSA-N 443.548 3.741 0 1 IHAF O=C1[C@@H]2[C@@H]3O[C@@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@H]2C(=O)N1c1ccccc1 13675722 OHYGOJAFSXIBLN-NEWJYFPISA-N 425.440 3.595 0 1 IHAF C/C=C1\CO[C@@](C(=O)NCCN2CCOCC2)(C(F)(F)F)C=C1C=C1CCCCC1 13828928 YNQNMLPHQSGREN-AAMSICHXSA-N 428.495 3.529 0 1 IHAF CC1(C)C[C@H]1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O)C(=O)O 13883987 ANALPZWPDWXQLC-KFKOSKEDSA-N 448.560 3.589 0 1 IHAF CN(C)C[C@@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964965 RQPHHSMTRPXWJL-YJBOKZPZSA-N 446.544 3.869 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H]1c2ccccc2N[C@H]1C3 28523217 NJDLDZREEYFEDV-XTGTWZISSA-N 432.564 3.782 0 1 IHAF Cc1ccc(O)c(Cn2c(NC3CCN(CCN4CCCC4)CC3)nc3c(C)cccc32)n1 28710369 WVUGWEAHJZJKDW-UHFFFAOYSA-N 448.615 3.774 0 1 IHAF COc1ccccc1CO[C@@H](c1cccc(I)c1)[C@H]1CNCCO1 28881298 ROIAVNVAPGZKLU-MOPGFXCFSA-N 439.293 3.546 0 1 IHAF CC(C)(N)CC(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 29416655 XOSSHSHTZRLBBD-XMMPIXPASA-N 447.623 3.738 0 1 IHAF O=C(Nc1cccc(OCCCN2CCOCC2)c1)C(=O)C12CC3CC(CC(C3)C1)C2 40394048 BKSXGLPREJKZQE-UHFFFAOYSA-N 426.557 3.512 0 1 IHAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5)c3n2)CC1 40895162 WGKKOKISKNKUQW-UHFFFAOYSA-N 427.430 3.562 0 1 IHAF CCCCCCOc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1 43021796 PGWVYNLPLCUGLS-UHFFFAOYSA-N 445.025 3.839 0 1 IHAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C(CCO)CCO 64527471 JSQUBXDUKQGTCV-UHFFFAOYSA-N 444.532 3.737 0 1 IHAF COc1c(Cl)c(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nn1-c1ccccc1F 95555222 HDBQZRQUOGDGFO-HNNXBMFYSA-N 431.851 3.928 0 1 IHAF COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC(OC)CC1 96913696 OQRBJCSMJMYEHI-UHFFFAOYSA-N 439.491 3.544 0 1 IHAF CCN(CC)C[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c3ccccc3n2C1 103204216 RCDYAOUWFSXOIH-QGZVFWFLSA-N 428.536 3.635 0 1 IHAF CN(Cc1ccccc1)C(=S)SC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 103264707 ILPXJMYKVAFLLL-HXUWFJFHSA-N 434.537 3.594 0 1 IHAF CCS(=O)(=O)Nc1ccc2c(c1)/C(=C/Nc1ccc(CN3CCCCC3)cc1)C(=O)N2 103298264 QOTAAGGHMKSYQV-QNGOZBTKSA-N 440.569 3.839 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12 114345579 KVXXTWMZAGQKMI-UHFFFAOYSA-N 432.871 3.642 0 1 IHAF Cc1cccc(N2CCN(CCNC(=O)c3nc(C)n(-c4ccc(F)cc4)c3C)CC2)c1C 115176498 GOTNCIJNEMSYQD-UHFFFAOYSA-N 449.574 3.797 0 1 IHAF C[C@@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737747 DSJLYDGCBXUTCD-OAHLLOKOSA-N 439.487 3.644 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362462 LLYKFTJDMLXUDK-CCWFPMLQSA-N 433.548 3.542 0 1 IHAF CCn1ncc(S(=O)(=O)N[C@H](C)c2nc3ccc(C(F)(F)F)cc3n2CC)c1C 200710586 MEZQZIDNLMNGFT-LLVKDONJSA-N 429.468 3.639 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1ccc(C(C)(F)F)cc1F 226100603 FXGBDOOFJISKMB-WMFXKJRFSA-N 428.386 3.746 0 1 IHAF C[C@H]([C@@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 255242019 NABBJVJIYSVUML-ZEADHGCVSA-N 448.644 3.926 0 1 IHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCCO3 586946488 QVSSFMKBIFVEMX-UHFFFAOYSA-N 447.563 3.993 0 1 IHAF N[C@H](N=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170834 UIHKBILWPOIMBT-QGZVFWFLSA-N 431.474 3.955 0 1 IHAF CN1CCN(c2ccc3nc([C@@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c3c2)CC1 587221042 FJKQJFRKHQOPIW-DEOSSOPVSA-N 425.536 3.834 0 1 IHAF Cc1cc(=O)oc2c(OCC(=O)c3c(CO)oc4cc(Br)cnc34)cccc12 587273728 OFIXQHQCXJSECH-UHFFFAOYSA-N 444.237 3.759 0 1 IHAF CN(C)c1ccc2c(c1)N(C)C(=O)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337643 MBCPGOJIUJXNLW-RCZVLFRGSA-N 432.451 3.828 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(Br)cc1OCC1OCCO1)[C@@H](C2)C3=O 587416654 DVHKFQYEJRQWAU-YCRPNKLZSA-N 447.281 3.698 0 1 IHAF COC(=O)[C@@]1(C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587518401 HRWNNOCWKKVSII-DNQXCXABSA-N 429.513 3.842 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587775160 RFRHXQBMEYGZFX-AJIQMIPISA-N 441.341 3.583 0 1 IHAF COc1cccc(NC(=O)C[C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1 962661974 IQZRSJUBYJIZDD-DQEYMECFSA-N 433.508 3.586 0 1 IHAF [C-]#[N+]c1ccc(Oc2ccc(-c3nc(C(N)=O)cc([C@@H](O)CO)n3)cc2)c(C(F)(F)F)c1 1772639333 JOFMSDZEJIUSBB-KRWDZBQOSA-N 444.369 3.630 0 1 IHAF CC(C)c1cn(CC(=O)Nc2cc(C(=O)c3cn(C(C)C)c4ccncc34)ccn2)nn1 1772655840 NLDNOEHDCBJGLE-UHFFFAOYSA-N 431.500 3.597 0 1 IHAF O=S(=O)(NCCNCCCc1ccc(-c2cccnc2)cc1)c1cccc2cnccc12 1857586977 YSWJSANMOPLFSY-UHFFFAOYSA-N 446.576 3.798 0 1 IHAF COC(=O)[C@]1(O)C(=O)[C@]2(C)CC[C@H](C(C)C)[C@@H]2c2cc(C)c(Br)c(O)c21 2356408171 WTZGVMPCXJOOJF-WXVHUVCCSA-N 425.319 3.562 0 1 IHAF Cc1noc(C)c1CCC(=O)N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 11934725 MXURBVDTZSWSMN-KRWDZBQOSA-N 433.499 3.837 0 3 IHAF COc1cc(O)c([C@H](CC(=O)N2CCC[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 13661409 ISXDTMVXKAPUDE-MAUKXSAKSA-N 427.497 3.919 0 3 IHAF Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1 198920883 LVMBMWZTVCKXCY-GOTSBHOMSA-N 439.600 3.724 0 3 IHAF CC1(C(=O)N2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)CCCCC1 12053633 OPPOMFSPXZRJGM-SANMLTNESA-N 437.584 3.673 0 1 IHAF COc1cc([C@H](O)[C@@H]2C(=O)OC[C@@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC 28381202 LGOKFFMHRVCNOX-BWAGFHJFSA-N 436.460 3.571 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 43021566 SZIFJRXVCTUWCP-FYYLOGMGSA-N 428.916 3.936 0 1 IHAF COc1cc2c(cc1OC)C(C)(C)CN1Cc3c(c(CO)c(OC)c(OC)c3OC)C[C@@H]21 45193254 XNNXYEYLLAWAHX-IBGZPJMESA-N 443.540 3.613 0 1 IHAF N=C(N)[C@H]1CCC[C@@H](COC(=O)c2cc3ccccc3n2CC2=C[C@H](C(=N)N)CC=C2)C1 58650344 SDPCOHPMBQGZNR-RLLQIKCJSA-N 433.556 3.979 0 1 IHAF in-vitro CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82069291 LODKLYZVRGRYAM-IBGZPJMESA-N 429.586 3.985 0 1 IHAF COc1cc2nc(N3CCOCC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128618 SRJCBUQGETZBKM-UHFFFAOYSA-N 428.920 3.792 0 1 IHAF CC[C@H]1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1 113543314 QZNFQQIFIZPVOL-FQEVSTJZSA-N 431.496 3.821 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(-c2ccoc2)cc1 115036424 INKUWQNLFGMOSS-UHFFFAOYSA-N 428.828 3.892 0 1 IHAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1 118258818 XZAVYLHZRRXARE-CWVNLOTRSA-N 442.364 3.508 0 1 IHAF NC(=O)c1ccc2nc(-c3ccc([C@@H](c4ccc(Cl)cc4)N4CCNCC4)cc3)[nH]c2c1 135897390 VKCMACPSSAPOBV-QHCPKHFHSA-N 445.954 3.977 0 1 IHAF COc1cc(OC)cc(-n2nc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c3ccccc3c2=O)c1 166123115 QQMCNMHLDDNXAR-WJONJSRFSA-N 435.524 3.957 0 1 IHAF COc1cc(F)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 206093440 VERKMCXVBCQKPP-UHFFFAOYSA-N 428.420 3.779 0 1 IHAF NC(=O)[C@H]1CC[C@H](CNc2nc(NCc3ccccc3)cc(-c3ccc(CO)cc3)n2)CC1 299820970 IAHVLWVJZMFEPN-XYWHTSSQSA-N 445.567 3.952 0 1 IHAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)[C@@]12C(=O)Nc1ccc(Br)cc12 473151244 OMIOGQYPOPYCAL-CBGDNZLLSA-N 428.282 3.639 0 1 IHAF CC(=O)Nc1cccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)c1 587242871 WNJARUKPQTTXJJ-UHFFFAOYSA-N 426.645 3.765 0 1 IHAF COC(=O)c1cc(OC)cc(OC)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597333 YNLZLCKDIARRRO-NFBKMPQASA-N 436.416 3.899 0 1 IHAF COC(=O)c1cc(OC)cc(OC)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597335 YNLZLCKDIARRRO-OFNKIYASSA-N 436.416 3.899 0 1 IHAF C[C@H](NC(=O)OC(C)(C)C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655525 LHKSGKSGNFZTOA-LBPRGKRZSA-N 429.423 3.895 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(CC(C)C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189431 WOGOZNWSUKUKIY-DNVCBOLYSA-N 449.853 3.721 0 1 IHAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(N3CCNC3=O)cc2)N1 963189680 MWQUESFHXWVIER-RHSMWYFYSA-N 439.821 3.577 0 1 IHAF CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)N2CCOCC2)C1 1772579365 OLZHLOKTUSYFHJ-UHFFFAOYSA-N 448.976 3.896 0 1 IHAF Cn1cc(-c2ccc3c(=N)c4c([nH]c3c2)CC[C@@H](C(=O)NCCc2ccccc2)C4)cn1 1857646362 DHAAKZWEGFAAAG-LJQANCHMSA-N 425.536 3.512 0 1 IHAF Cc1cc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3)ccc1N1CCN(C)CC1 1911582906 IZRPPNZBEQVGAQ-UHFFFAOYSA-N 429.528 3.614 0 1 IHAF COc1ccc([C@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@@H]2COC(C)=O)cc1O 2356578107 FWNLFZFNVPGCRC-JLCFBVMHSA-N 438.432 3.953 0 1 IHAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H](O)[C@H]1C3 2356605573 LCNRKZPRBJXKGZ-XYMGWOFZSA-N 434.573 3.695 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356624569 YYCIOSLBPFDAGH-AIEUUYBBSA-N 448.644 3.880 0 1 IHAF Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4C)nc(C)c3c2C)cc1 8593567 NATOOAUMRMIRSK-UHFFFAOYSA-N 443.551 3.912 0 3 IHAF CC[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O 61959812 UOYYSFIJSXGJCF-NRFANRHFSA-N 428.540 3.541 0 3 IHAF CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1 95600493 IIJFAZQOOOBKCZ-HXUWFJFHSA-N 440.548 3.862 0 3 IHAF CS(=O)(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 3955776 PWUYPQVWGKUAES-UHFFFAOYSA-N 430.414 3.582 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040610 XOAFWDATDIDAKC-OTPBECDQSA-N 446.954 3.703 0 1 IHAF O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccc(Cl)cc2)C1 5924730 DWHYSHPLGNQIKP-IRXDYDNUSA-N 431.275 3.576 0 1 IHAF COc1cnc(C[S@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)cc1OC 13452047 GTZJAVFSFKBXLB-GDLZYMKVSA-N 433.383 3.520 0 1 IHAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCN(C)CC1 22450939 GSFNVLNOUTVLFC-UHFFFAOYSA-N 445.926 3.801 0 1 IHAF CC(=O)O[C@H]1[C@@H](c2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5 26838436 HHTYJKRXTYOCDG-AHLXEXMOSA-N 431.532 3.919 0 1 IHAF CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Br)CC2)c1 40894400 WGYAFOGUORXION-UHFFFAOYSA-N 432.318 3.884 0 1 IHAF Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21 49035162 FLAQHSSOAXIOIA-HNNXBMFYSA-N 447.486 3.991 0 1 IHAF CN(C)CCCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081648 SDSWDJQVEICEDV-QGZVFWFLSA-N 430.574 3.624 0 1 IHAF COc1cc(-c2nc(N3CCC(C)CC3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143897 ZBMSYZDSLWGGTL-UHFFFAOYSA-N 440.544 3.642 0 1 IHAF CC(=O)N1CCN(CCOc2ccc3c(-c4cnn(-c5ccccc5)c4)ccnc3c2)CC1 84619631 FVERYMXRPUFAJS-UHFFFAOYSA-N 441.535 3.630 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(C(=O)Nc2ccc(F)cc2)CC1 95663928 BTGJIKOGACELSD-FQEVSTJZSA-N 438.503 3.518 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874155 GZZVVNXBENMUSU-SDHOMARFSA-N 434.584 3.625 0 1 IHAF COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3nncc-3c2O)cc1 103968441 OGEKAQTVZPZTMK-UHFFFAOYSA-N 435.509 3.829 0 1 IHAF CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(N)=O)c2)cn1 116378993 YDRGYAKNMSAVKT-UHFFFAOYSA-N 436.419 3.526 0 1 IHAF N[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)CC[C@@H]1O 147943288 TVKZQOKEZKIHAL-XSXHMXBXSA-N 442.441 3.769 0 1 IHAF Cc1c(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)nc2ccc(Cl)cn12 226087894 FBAHBQZESVQCKX-CMPZQBNXSA-N 445.857 3.586 0 1 IHAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1 238751103 GGLFANNWLBOLJZ-UIOOFZCWSA-N 430.548 3.678 0 1 IHAF biogenic C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 255241693 MZJMRYUDVXMCHH-SZNAEQKTSA-N 446.628 3.800 0 1 IHAF COc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1 299834206 KYEDFGNSKLCWNR-UHFFFAOYSA-N 442.567 3.969 0 1 IHAF CNCCN(C)Cc1c[nH]nc1-c1cc(O[C@H](CO)CC(C)C)cc(C(F)(F)F)c1 474605231 FYZDIUPNFFHKJM-IBGZPJMESA-N 428.499 3.533 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cncc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586949980 KPLWRZMFRFIKPR-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF Oc1nc(S)nc2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc12 587179200 RSJQVWLNWPMASL-UHFFFAOYSA-N 438.172 3.638 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2c(C(=O)O)cc(F)cc2[nH]1 587181014 LGTZMRSFDSRWSX-ZETCQYMHSA-N 428.205 3.839 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(OCCN2CCOCC2)c1 587592065 HIEWWIWGGIBQQV-ZEQKJWHPSA-N 447.487 3.806 0 1 IHAF CN(C)CC(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 618016795 BSEKXUIHWFEYEF-HOIWYFOJSA-N 436.596 3.684 0 1 IHAF CC(C)OC(=O)c1ncccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691727 CSQMLWPOWMOCCY-OXQOHEQNSA-N 440.393 3.667 0 1 IHAF CC1(C)CNC2(CCN([C@H](C(=O)O)c3ccc(F)cc3)CC2)c2c1ccc1c2OCO1 963390660 MRNUJCQTZJFBJZ-FQEVSTJZSA-N 426.488 3.552 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4cccc(C(F)(F)F)c4C3)n2)c1 1772640211 CVGFJTAOPPYQHC-UHFFFAOYSA-N 428.418 3.556 0 1 IHAF CCn1c(-c2cnc(C)nc2)nc2c(N[C@@H]3CCc4nc(Cl)n(C5CC5)c4C3)ncnc21 1857535160 CKTHWHXBLWBSCW-CQSZACIVSA-N 449.950 3.766 0 1 IHAF CCN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1 1857759603 QFHSRCBINDSHRO-SXOMAYOGSA-N 447.671 3.503 0 1 IHAF C[C@]1(OC(=O)C2CC2)CCN(C(=O)C2CC2)[C@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356511935 KUYPBJQSMIDISI-UFPGJGBJSA-N 438.568 3.757 0 1 IHAF Cc1ccccc1CN1CCN(c2ncc(C(=O)Nc3ccc4c(c3)OCO4)s2)C1=O 205215942 RXAFFCBEMAWEMJ-UHFFFAOYSA-N 436.493 3.875 0 3 IHAF NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12 1540046 LMEUGHUVZLECBH-UHFFFAOYSA-N 445.313 3.724 0 1 IHAF Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCOCC3)ncn2)s1 14952207 HODIQRXHYIDLNM-UHFFFAOYSA-N 430.921 3.727 0 1 IHAF Cc1c(Br)c(=O)oc2c(Br)c(O)c(Br)c(O)c12 29132218 DYRRRNRSUAXQNS-UHFFFAOYSA-N 428.858 3.800 0 1 IHAF O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NCCc1cccc(F)c1 58608263 SCIPECRISBQJBH-UHFFFAOYSA-N 437.515 3.973 0 1 IHAF NC(=O)C[S@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66076738 SPLGURPNEXDJQD-OAQYLSRUSA-N 431.149 3.535 0 1 IHAF COc1cc2c(c3c1OCO3)-c1c(cc(OC)c3c1OCO3)C(=O)N(Cc1ccccc1)C2 84602696 HFSLZYIQGIWPQX-UHFFFAOYSA-N 447.443 3.984 0 1 IHAF Clc1cccc([C@@H]2C=C(c3ccc(I)cc3)Nc3nnnn32)c1 102799493 QBJIPLVRQUSLNK-HNNXBMFYSA-N 435.656 3.987 0 1 IHAF Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F 103210826 HZJOLMOHMOEZDJ-UWVGGRQHSA-N 445.253 3.724 0 1 IHAF O=C(NCc1ccc(Cl)cc1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302984 FLHAMBHOAHIIDC-UHFFFAOYSA-N 429.814 3.976 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1 149425178 XPOQBFAIFSUYIN-NRFANRHFSA-N 431.414 3.639 0 1 IHAF COc1ccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)cc1 169354660 MJUHLHZMYQDVND-ONBPZOJHSA-N 434.580 3.821 0 1 IHAF CCOC(=O)CC[C@@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345150 DYNQQMHVNQOPSA-FYYLOGMGSA-N 430.428 3.837 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2COC[C@H]1C[C@H](NC(=O)OC(C)(C)C)C2 587470822 OQCIPCICSVHTSJ-UNWOQCNESA-N 431.529 3.998 0 1 IHAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N2CCOC[C@@H]2c2ccccc2)cc1 1772608747 BQPRVWHNRIPJQB-HSZRJFAPSA-N 444.535 3.834 0 1 IHAF CN(C)CCCNC(=O)c1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1 1857751242 QMYPKGGBVVCXIE-UHFFFAOYSA-N 441.535 3.677 0 1 IHAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sc(F)cc34)CC2)ccn1 1857761240 VWSIRRGCSLAFGS-UHFFFAOYSA-N 442.560 3.776 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C(c3cccs3)C[C@@H]2c2cnn(-c3ccccc3)c2)cc1 1857774667 ARRUJDVLJUAJMP-OAQYLSRUSA-N 449.561 3.937 0 1 IHAF O=C(NCc1ccc(F)cc1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CC2CCCCC2)nn1 2356298678 SRMNDNZGEIWKBG-NKKJXINNSA-N 439.579 3.567 0 1 IHAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)NC3CC3)c3nc(-c4ccccc4)sc3C[C@@H]12 2356307597 GCVSVIUMLUDUKE-WJJQBRBUSA-N 440.609 3.894 0 1 IHAF COc1ccc(CNC(=O)CN(C(=O)c2cc3sccc3n2C)C2CCCC2)cc1 4354553 PFVYVYPYSRFCDV-UHFFFAOYSA-N 425.554 3.950 0 3 IHAF CCOC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C 6577311 NNAXODQWZRUYLQ-QFIPXVFZSA-N 434.540 3.890 0 3 IHAF COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC 12479201 KWQDJKWNJDAORQ-HNNXBMFYSA-N 429.416 3.523 0 3 IHAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(CC)[C@H]1c1ccc(F)c(Cl)c1 61958779 DPOZKTGEDJWCLB-SFHVURJKSA-N 442.896 3.643 0 3 IHAF COc1ccc(CCN2C(=O)C(=O)[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1OC 1864451 HOISEOWKLJCISD-RPWUZVMVSA-N 443.499 3.898 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4546229 HIDKPFBJHOIWPJ-CDNPAEQRSA-N 430.589 3.631 0 1 IHAF COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 13757429 JYFJNGGUSZMKLR-OAHLLOKOSA-N 438.263 3.911 0 1 IHAF CCN1c2ncc(COc3cccc(C(N)=O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780566 VWPZVQSMQVKQCI-UHFFFAOYSA-N 437.887 3.556 0 1 IHAF Cc1ccc([C@@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1 28703550 RWCLQKOEQQUIAH-NRFANRHFSA-N 440.507 3.866 0 1 IHAF C[C@H]1CN(C(=O)COc2ccc(Cl)cc2C(=O)O)[C@H](C)CN1Cc1ccc(F)cc1 28821512 MNFOTYUAQGGSMJ-LSDHHAIUSA-N 434.895 3.678 0 1 IHAF O=C(O)COc1cc(F)ccc1C(=O)NCc1nc2cc(C(F)(F)F)ccc2s1 28875659 DPDOABOONBUWMC-UHFFFAOYSA-N 428.363 3.848 0 1 IHAF OC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)CC1 40420947 VTOXWJFHHUSEIN-UHFFFAOYSA-N 437.547 3.924 0 1 IHAF O=C(Nc1ccc(Nc2ncnc3[nH]cnc23)cc1)c1cccn(-c2cccc(F)c2)c1=O 95602139 HFONFGGWUOXEJB-UHFFFAOYSA-N 441.426 3.639 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC)[C@@H](C)CO2 95688375 COGTYPOCQQQYGQ-KGVIQGDOSA-N 433.593 3.641 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC/C=C\I)[C@H](c1ccc(F)cc1)C2 100899244 DPMXOIFDTSTMKM-UEUGFGMWSA-N 429.273 3.884 0 1 IHAF Cc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114345280 JMHMGIHHTONCMK-OAHLLOKOSA-N 426.480 3.858 0 1 IHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)nn2)c1 169310072 VBWDRCKNBQGDAI-UHFFFAOYSA-N 437.308 3.861 0 1 IHAF COc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 169693403 JNIZTLCUQKZHOD-OAQYLSRUSA-N 443.507 3.996 0 1 IHAF CN[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@@]1(C)CO 255202782 CNJIHLWSBQPFHP-BAGAXAAKSA-N 430.677 3.683 0 1 IHAF O=C(OCCF)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 261135908 MBCIBUXZJAIISR-HYNWFXFMSA-N 429.273 3.829 0 1 IHAF Cc1cc(-c2cc(F)c3nnc([C@@H](C)c4ccc5ncc(OCCO)cc5c4)n3c2)on1 299867159 XMYBKLSKESPOAJ-AWEZNQCLSA-N 433.443 3.903 0 1 IHAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586915598 GCPDBFRRUPTMLS-BXKMTCNYSA-N 429.480 3.839 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c(N)ccnc5[nH]4)c3n2)cnn1C 587129368 IQGIHRCJZRFFDB-UHFFFAOYSA-N 449.469 3.857 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)O2 587408102 FIFAKEMLDPPZND-QFIPXVFZSA-N 432.509 3.534 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579866 AFVLTOXLHAQJSM-MBSDFSHPSA-N 425.437 3.650 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587793206 KHAXHUXFGFLYNE-YUNKPMOVSA-N 440.320 3.793 0 1 IHAF COC(=O)COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587798494 YJEWMSBQAYLWPX-BIBXISHDSA-N 438.293 3.772 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Cn2ccnc2)cc1 963131740 BAEIMXMOZKCAJU-ROUUACIJSA-N 440.525 3.724 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@H](C(C)C)C4)cc3)sc2n1 1857601998 FYAFLRHZPIENEX-FQEVSTJZSA-N 437.613 3.594 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3cc(Cl)ccc23)CC1 1857744755 QYCWMRPJGWWCRK-QFIPXVFZSA-N 449.986 3.953 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@@H]1C[C@H]2CC[C@H]1C2 1857775172 FGDRSOIJICKCJP-LWYYNNOASA-N 426.582 3.853 0 1 IHAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@@H]2CCCN2C(=O)[C@H]1C4 2356795781 MLCQIZZMRNYFEL-VQTJNVASSA-N 431.536 3.901 0 1 IHAF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(OC)c(OC)c1OC 775653 WRONXBBHANBFCO-UKRRQHHQSA-N 434.533 3.802 0 1 IHAF CC[C@H](C)c1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523144 KLNIHTYXOOSMBC-SFHVURJKSA-N 445.567 3.919 0 1 IHAF CCCO[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 28525164 RHHIHFNKCAJEAJ-WFOQEEKOSA-N 432.513 3.864 0 1 IHAF COc1ccc(-c2noc(CN3CCC(C(=O)N(C)c4ccccc4)CC3)n2)cc1OC 30981681 XEFWKGBBZIZWOZ-UHFFFAOYSA-N 436.512 3.629 0 1 IHAF COc1cccc2c1S(=O)(=O)[C@@H](C)[C@@H](c1ccc(OCCCN3CCCC3)cc1)O2 43019950 OEPQINMROZHEAJ-JTSKRJEESA-N 431.554 3.856 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085569 YXEJXSNWJFOIEF-NRFANRHFSA-N 435.524 3.983 0 1 IHAF CCNc1nc(N(C)CCc2ccc(OC)c(OC)c2)nc2cc(OC)c(OC)cc12 82131841 XHJPZHANIBHMDZ-UHFFFAOYSA-N 426.517 3.775 0 1 IHAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 95594115 VMJUDXSWGXRDCN-UVFBAWLLSA-N 432.992 3.567 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@]56C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@@]32C)O6)O[C@]12CC[C@@H](C)CO2 138536280 AHIGNXMHSUXLIR-QHKXWOQKSA-N 446.628 3.896 0 1 IHAF CCCCCC(=O)NC(C)(C)C(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253634820 PBQRCQNGJVQACS-KRBCHRSASA-N 436.593 3.573 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCOC1 261070957 ACAWRKNKSILJBW-HMXCVIKNSA-N 428.573 3.696 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H]4CN[C@H](c5ccccc5)C4)ncc23)ccn1 261190197 YWFFDHKZOYLHFL-JXFKEZNVSA-N 427.512 3.801 0 1 IHAF CSc1sc(-c2nc3c(O)nc(S)nc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920702 VNGZHXBIDIDBPF-UHFFFAOYSA-N 436.993 3.633 0 1 IHAF CCOC(=O)Cc1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587117915 HNDUUIDARRFOPB-UHFFFAOYSA-N 445.239 3.889 0 1 IHAF Brc1nccc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186800 UTCFVDGISBWRNQ-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239330 JKJKYNXIAAVWLF-DHZVRSILSA-N 433.480 3.955 0 1 IHAF CN1CCCN(Cc2ccc(-c3cc(F)c(CN4CCCN(C)CC4)c(F)c3)cc2)CC1 653845360 YHIAWZNILKZQHL-UHFFFAOYSA-N 442.598 3.907 0 1 IHAF CC(C)NC(=O)Cn1cc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2ccccc21 962765757 NFFPPVNHSGPAFU-SIKLNZKXSA-N 443.469 3.901 0 1 IHAF COc1ccccc1-n1cc(COC(=O)[C@H]2CCn3c(C(=O)c4ccccc4)ccc32)nn1 1772645660 AFLUUMVQPAIWBM-IBGZPJMESA-N 442.475 3.539 0 1 IHAF O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cccn12 1911575844 INWVSVHMMAMJRR-UHFFFAOYSA-N 441.988 3.967 0 1 IHAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1 2356334684 LOGCDVOTLLOBOP-RULKYZMDSA-N 448.556 3.538 0 1 IHAF COc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(OC=C[C@@H](C)C(=O)O)c1C(=O)O 2356428123 YQNKIXXARYJTMX-SNVBAGLBSA-N 434.828 3.905 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]3(CO)C1=C2 2356444500 XTZQCANTSHHQLQ-UBFVSLLYSA-N 426.509 3.656 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]1O 2356598920 FWXJBWSYMUZVRM-ACAVXPKLSA-N 428.525 3.580 0 1 IHAF CSc1ccccc1OCc1cc(C(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccn2)no1 15936393 FTGRZNWDFLUOKD-QFIPXVFZSA-N 447.520 3.882 0 3 IHAF O=C(O)C[C@H](CNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccccc1 22133886 ZGRDCAZKGCHVAQ-CQSZACIVSA-N 430.254 3.544 0 1 IHAF Cc1oc(-c2ccccc2OC(F)(F)F)nc1C(=O)N(CC(=O)O)Cc1ccccn1 40411632 HCYCPIACZUWPPM-UHFFFAOYSA-N 435.358 3.671 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1CN[C@H](C)CN1CCN(c2ncccn2)CC1 45355786 NPPOCAYOOQJXDC-GOSISDBHSA-N 438.551 3.524 0 1 IHAF Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc3[nH]c(=O)n(C)c23)cc1 49124856 IHFUCJLICRMSIY-UHFFFAOYSA-N 435.488 3.729 0 1 IHAF NCc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 66102068 DCHBCRXYTVDVHS-XMMPIXPASA-N 427.552 3.989 0 1 IHAF COc1cc2nc(NCC3CCCCC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130833 UNVULQXZNRDSLJ-KRWDZBQOSA-N 427.549 3.720 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCCc3cccc(F)c3)ncnc21 82181815 ZHZGXOLFHDGRKZ-UHFFFAOYSA-N 446.530 3.541 0 1 IHAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82184849 YOJJMGOCSUYODO-UHFFFAOYSA-N 436.903 3.601 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 82198216 KFEZYNQJULGGIU-MFSJNOQSSA-N 446.551 3.907 0 1 IHAF COCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2 95562398 KACFULGJRBQUBF-UHFFFAOYSA-N 446.422 3.607 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccc(F)cc4)C[C@@H]2N3)cc1 100101774 QEHZIRZBAKLJTH-ACHVPNTGSA-N 438.524 3.630 0 1 IHAF CC(C)C(=O)OCC1(N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)CCCC1 101678143 WVZGIBNKFSHXFP-UHFFFAOYSA-N 434.920 3.575 0 1 IHAF COc1ccc(CC(=O)OC2=C(c3cc(C)ccc3C)C(=O)NC23CCC(=O)CC3)cc1 103220648 ZMUUYAASUNJJHN-UHFFFAOYSA-N 433.504 3.821 0 1 IHAF O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccc2[nH]1 103297653 FRFIZCRRPBDSOP-AATRIKPKSA-N 436.531 3.624 0 1 IHAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 104634836 XWXKEHSYOPYTCM-MDNUFGMLSA-N 430.504 3.883 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCC(C)(C)O)c3Cl)C2)cc1 169709928 GRWMLYYVBNONTP-HNAYVOBHSA-N 446.979 3.773 0 1 IHAF O=C(O)CCCCC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1 217881043 QCBZXAJCTCEKKC-UHFFFAOYSA-N 431.316 3.856 0 1 IHAF NC1=N[C@](c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)(C(F)(F)F)[C@@H]2C[C@@H]2O1 220651292 PNLJASPRPMJLLC-WHCBVINPSA-N 428.773 3.617 0 1 IHAF FC(F)(F)c1nn(CCc2nc3cncc(Br)c3[nH]2)cc1Br 587119525 XMPYPCOAPYXNQL-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF Cc1nc2[nH]c([C@@H](C)n3ncc(I)c3C)nc2cc1Br 587183062 UVTXXSNVYSXFLE-MRVPVSSYSA-N 446.090 3.748 0 1 IHAF O=S(=O)(O)c1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587184295 QINYLBDBPPZTIC-UHFFFAOYSA-N 434.642 3.735 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](N=O)C(=O)Nc1cccnc1)[C@@H](C2)C3=O 587432031 JPALEDBXFQKGMZ-JKFKMHIGSA-N 429.432 3.507 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1c(I)cnn1C)CC2=O 587470744 HUQCTUVDCWJKQD-KRWDZBQOSA-N 426.254 3.563 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO 587561714 VEPGOTKFTSNZBX-FMNFXNPUSA-N 449.551 3.796 0 1 IHAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1S(C)(=O)=O 587606320 HAONJVXVMDEAEH-NZQKXSOJSA-N 440.473 3.681 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cc(C(=O)O)co1)N2C(=O)OC(C)(C)C 962714127 UROAZBCBGZMUQX-WZONZLPQSA-N 445.443 3.858 0 1 IHAF O=C1c2ccccc2N[C@@H]2N1CC[C@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959722 PSZNNZHFQLKVKR-FYYLOGMGSA-N 443.469 3.850 0 1 IHAF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)c3cncn3C)nc(Cl)nc21 963930336 YRWZVRQAPJUFHK-QFIPXVFZSA-N 437.935 3.826 0 1 IHAF COCCOC1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772599146 DUCRZHUKWIBVEP-UHFFFAOYSA-N 447.413 3.928 0 1 IHAF CCC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1 1857580675 AUOYLMSFGJRSFJ-UHFFFAOYSA-N 445.571 3.933 0 1 IHAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@H](C)C=CC2=CCC[C@H](OC(=O)[C@H](C)CC)[C@@H]21 2356486222 KCCMJEKBHKZTPK-GHVHGHNCSA-N 436.589 3.948 0 1 IHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CCCC3)[C@@H]2c2ccccc2)cc1 2356731522 PFRZSIYBZCSMFB-ZEVJAHDQSA-N 436.552 3.708 0 1 IHAF Cc1cccc(Cl)c1-n1nnnc1[C@]1(C)CSCC(=O)N1Cc1ccc(F)cc1 203465337 JQQLRCYUQZVUEV-FQEVSTJZSA-N 431.924 3.754 0 3 IHAF CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(O)c2C1 13737091 SWQROGXQGSMWNA-IBGZPJMESA-N 428.573 3.897 0 1 IHAF O=C1C2=C(CCCC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28876259 HTUTXORRNIHWIV-UHFFFAOYSA-N 435.490 3.847 0 1 IHAF CCc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCC(C(N)=O)CC2)OCCO4)cc1 33359751 TZUJFIBUVNERIP-UHFFFAOYSA-N 445.519 3.501 0 1 IHAF in-vitro COc1cc(O)c(C(=O)OCc2cc(=O)c(O)co2)cc1C12CC3CC(CC(C3)C1)C2 84758451 DBCISYQNXWHTEQ-UHFFFAOYSA-N 426.465 3.884 0 1 IHAF CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(C(=O)O)cc3)CC2)c2ccccc21 95574520 IIDIAHIVYVSCHD-UHFFFAOYSA-N 448.567 4.000 0 1 IHAF C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1 95598522 HQWIZCGVCYYCAB-GASCZTMLSA-N 444.582 3.503 0 1 IHAF O=C(Nc1ccccc1Cl)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95894385 QKXASKDRYKSNBV-FDFHNCONSA-N 448.910 3.756 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2CC1CCOCC1 95894792 SNUUNLITQQJOCW-RJGXRXQPSA-N 441.959 3.947 0 1 IHAF O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCc2ccccc2)C1 141951660 PMUZLGKZOKHVAZ-UHFFFAOYSA-N 433.335 3.939 0 1 IHAF CB(C)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1 195220536 QRECHWNLQXPCIS-GOTSBHOMSA-N 437.393 3.617 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21 253778404 HXNCWXPBJHJBEB-CDRKEARJSA-N 437.543 3.853 0 1 IHAF CSc1ccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586935261 CYZRIOFIHTVGLZ-HXUWFJFHSA-N 446.598 3.597 0 1 IHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cccc(OCc5ccccc5)c4[nH]3)c2N)C1 586954964 KBOZPIHUTQCIGE-UHFFFAOYSA-N 448.548 3.709 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1 587119382 WOXFTESUHOSKMG-UHFFFAOYSA-N 431.212 3.960 0 1 IHAF CC1=C(c2ccc3nc(-c4c(C(F)(F)F)n[nH]c4C(F)(F)F)[nH]c3c2)NNC(=O)C1 587120831 HSSIXJYYIDOZTE-UHFFFAOYSA-N 430.312 3.746 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CO)cc2[nH]1 587141375 QSNDJGXEWPTFPE-SFHVURJKSA-N 425.913 3.913 0 1 IHAF CCOC(=O)CC[C@]1(c2ccc(OC)c(OC)c2OC)CC(=O)c2cc(C)cc(N)c2O1 587401330 WESKRIDDJXFRNG-XMMPIXPASA-N 443.496 3.807 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCc4c(I)ccc(OC)c41)[C@@H](C2)C3=O 587428998 SCYOVKJSGLSSES-RNODOKPDSA-N 448.256 3.898 0 1 IHAF Nc1c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cnn1Cc1ccccc1 587660950 JRPSNKVYRDPYMA-UHFFFAOYSA-N 439.450 3.718 0 1 IHAF CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618010010 NRWONXHTYQKVAY-UHFFFAOYSA-N 445.611 3.557 0 1 IHAF CC(=O)[C@H]([C@H]1CCC(=O)N1)[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778760 RQANMZXOMKVRHP-DZRGJMJISA-N 441.572 3.537 0 1 IHAF COc1ccc2c(c1OC)[C@]1(c3ccccc3C(=O)c3ccc(N)c(N)c31)N(C)[C@@H](C)C2 962617871 CHVONTJLQRXMCE-RXBISOJRSA-N 429.520 3.581 0 1 IHAF CC1(C)CC(Nc2nn[nH]n2)=C[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962955541 LFDKVQPEMLXBRD-NRFANRHFSA-N 448.493 3.881 0 1 IHAF CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cnn4cccnc34)CC2)[C@H]1c1ccccc1 1772587286 HWZBMAPQJNHHRO-BJLQDIEVSA-N 433.512 3.742 0 1 IHAF CC[C@@H](C)C1=N[C@@](C(=O)NC=Cc2c[nH]c3ccc(Br)cc23)(C(C)C)NC1=O 2356434216 JAJNSMHHDOZHAF-ASSNKEHSSA-N 445.361 3.987 0 1 IHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2356595319 BKWPGCSUOPJCKO-FGRKTAPFSA-N 449.591 3.987 0 1 IHAF O=C(c1ccccc1)N(CCN1CCOCC1)C1(C(=O)Nc2ccccc2)CCCCC1 25314941 TVTQTUFOUHQNLP-UHFFFAOYSA-N 435.568 3.803 0 3 IHAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773496 XFAJBNJCDSAGRM-OAHLLOKOSA-N 444.459 3.674 0 1 IHAF COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21 4238248 XFZWTOAVXZCYSP-UHFFFAOYSA-N 438.871 3.954 0 1 IHAF COc1c(C)cc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1C 14971457 YHDGNBGQARWTQO-QFIPXVFZSA-N 425.573 3.993 0 1 IHAF COc1ccc2c(c1)c(CC(=O)OCCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 39649621 LANXVEISFSOCAG-UHFFFAOYSA-N 443.883 3.949 0 1 IHAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3cnc4ccccc4c3)CC2)c2ccccc21 45284464 ULAMMVZJUFHNRG-UHFFFAOYSA-N 436.537 3.580 0 1 IHAF CC1=C(C(=O)N2CCC[C@H]2c2nc[nH]n2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45393062 NDTQGULUSYBIBF-YJBOKZPZSA-N 444.326 3.961 0 1 IHAF CCC(CC)Cn1cc([C@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 72182745 YZUUNTCUAMHFQT-DEOSSOPVSA-N 434.519 3.551 0 1 IHAF O=C(O[C@H]1CCCC[C@@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 73199815 RBIHDOWZSOPZCE-DQEYMECFSA-N 445.567 3.941 0 1 IHAF O=C(c1ccccc1)c1cccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 84689796 JLODMAOSNGLUJK-DEOSSOPVSA-N 434.511 3.619 0 1 IHAF COc1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 84690984 TYHWMALJLIKESW-UHFFFAOYSA-N 439.415 3.533 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CN(CC2CC2)C1 95868528 OLQNCHBHMKXATG-HSZRJFAPSA-N 435.543 3.828 0 1 IHAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@H]2CC2(F)F)c1 114349128 ZZCZGLYROGNMLJ-IAGOWNOFSA-N 425.439 3.886 0 1 IHAF Cc1c(Oc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 117265385 IEHAZPTWUKALSD-MRXNPFEDSA-N 434.544 3.618 0 1 IHAF N=C(S)OC(=N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 145032051 RPQRCXKIBSWJKF-UHFFFAOYSA-N 436.419 3.892 0 1 IHAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(C3CCCC3)n2)cc1C(F)(F)F 148084250 OBVKSDPNQMUUQT-IGOJGBNBSA-N 433.478 3.705 0 1 IHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cccnn6)cc5[nH]4)c3N)ccc2[nH]1 149975322 CMJAXSJYFIZZMQ-UHFFFAOYSA-N 434.463 3.809 0 1 IHAF CN1C(=O)N(CCCCCN2CCN(c3ccccc3)CC2)[C@@](C)(c2ccccc2)C1=O 169311163 OSOFLWGVCQFFGY-SANMLTNESA-N 434.584 3.788 0 1 IHAF COC(=O)c1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1OC 586921746 MERGCMBSMBNCLA-UHFFFAOYSA-N 436.489 3.999 0 1 IHAF CCOC(=O)[C@]1(CC(N)=O)CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 586996162 NBWFONJTLOSFQC-SANMLTNESA-N 428.488 3.767 0 1 IHAF Clc1c(Br)cnc2[nH]c(-c3cnn4cc(Br)cnc34)nc12 587006013 FDOXLLYDBSWZKN-UHFFFAOYSA-N 428.475 3.846 0 1 IHAF CC(C)COc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587142242 PEYIUZLMCKJXFW-UHFFFAOYSA-N 442.310 3.814 0 1 IHAF FC(F)(F)c1nc(Cl)[nH]c2nc(-c3cncc(I)c3)nc1-2 587184402 JEOJANQCGPNANH-UHFFFAOYSA-N 425.539 3.643 0 1 IHAF CC1=C(c2ccc3nc(-c4cccc(C(=N)NC(=O)OC(C)(C)C)c4)[nH]c3c2)NNC(=O)C1 587204615 XQQOZYYOZZNIAS-UHFFFAOYSA-N 446.511 3.835 0 1 IHAF NC(=O)CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587579256 UBOKNPBBMXSIDN-DHLKQENFSA-N 428.444 3.925 0 1 IHAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n2c(C=O)cccc12 587585601 FCTXEELOHNTHBD-QPPBQGQZSA-N 443.411 3.947 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3ccccn3)c(=O)c3ccccc23)c(O)c1 587668047 ZXPHYXAJMOPFBZ-UHFFFAOYSA-N 428.492 3.893 0 1 IHAF c1ccc2[nH]c(-c3ccc(Nc4nc(N5CCCC5)nc(N5CCOCC5)n4)cc3)nc2c1 653825932 SXQGXOOUUKHBOL-UHFFFAOYSA-N 442.527 3.595 0 1 IHAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 653861746 NDLBILXJNDHNPM-DMXUOTTPSA-N 436.508 3.511 0 1 IHAF CC[C@]1(c2cnccn2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962627545 GQQXNYCCILJDNK-FDDCHVKYSA-N 425.485 3.579 0 1 IHAF Cc1ccccc1-n1nnc(C(=O)Nc2ccc3cc(CN4CCOCC4)ccc3n2)c1C 1857558893 AMBVBLMWVFYGRA-UHFFFAOYSA-N 442.523 3.517 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4546240 HIDKPFBJHOIWPJ-NMNUPHIUSA-N 430.589 3.631 0 1 IHAF CC(=O)O[C@H]1[C@@H](c2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)[C@H]1O5 26838439 HHTYJKRXTYOCDG-JNWAKMHNSA-N 431.532 3.919 0 1 IHAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@]34C=CC(=O)O[C@H]3O4)C[C@H]3O[C@@]312 44358741 CMYYMVGNLZUIOQ-PKLRSUGZSA-N 428.525 3.526 0 1 IHAF CC(C)(C)[C@H](C(=O)Nc1ncc(N2CCS(=O)(=O)CC2)s1)c1ccc(Cl)cc1 45349968 JIGYQRKEQHMNGA-INIZCTEOSA-N 442.006 3.800 0 1 IHAF CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1 64559959 QFASDCSWFAYCSH-AREMUKBSSA-N 430.548 3.816 0 1 IHAF CCOCc1cc2cc(-c3cc(C(=O)NCc4ccc(C(=O)O)cc4)nn3C)ccc2[nH]1 73163237 MPAWABYIQDNGTF-UHFFFAOYSA-N 432.480 3.733 0 1 IHAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N(C)CCc3ccccc3)n2)cc1 82067194 KJXTVILNGWTWCJ-NRFANRHFSA-N 435.528 3.942 0 1 IHAF COc1ccc2c(c1[C@H]1[C@H](OC(C)=O)C(C)(C)O[C@H]1O)O[C@H](c1ccccc1)CC2=O 85921467 GSLOHPSPTJDYHS-UZVYXBEXSA-N 426.465 3.544 0 1 IHAF biogenic OC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95874684 ORMVNUUTXAJIFU-TWJOJJKGSA-N 432.543 3.707 0 1 IHAF CC[C@@H](C)N1C(=O)[C@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142170067 IKXMAUKEIFUWPS-QASHCCEDSA-N 425.573 3.758 0 1 IHAF COCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311820 IACLWEVYVPVQAK-NSCUHMNNSA-N 435.912 3.958 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4ccncc4)c3)C2)cc1 169709803 ZWQRGMNPRQQEGJ-MHECFPHRSA-N 432.524 3.910 0 1 IHAF COc1ccc(C(=O)COC(=O)c2ccc(-n3c(O)c4c(c3O)CC=CC4)cc2)cc1OC 169718848 HXOCNUJNVSGRPA-UHFFFAOYSA-N 449.459 3.600 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4[C@H]4C[C@H]43)c2)c1 195468222 QXSLRTUWBUCMBW-XAFQUIJGSA-N 444.487 3.514 0 1 IHAF COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3nccs3)ccc12 215520460 QAOSOUGORUMZQA-UHFFFAOYSA-N 448.913 3.509 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)nc3)C2)cc1 261132751 LMQTYIOPSXTDIA-RRMPHLOHSA-N 431.483 3.970 0 1 IHAF CC(=O)N(CCc1nc2ccccc2c(=O)n1-c1ccc(-c2ccccc2)cc1)C(C)=O 473170916 SPLOODKBGBMNNP-UHFFFAOYSA-N 425.488 3.990 0 1 IHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(OCc5ccccc5)cc4[nH]3)c2N)C1 586956049 ZBHAVAKIOKXWAW-UHFFFAOYSA-N 448.548 3.709 0 1 IHAF COc1ccc([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl 587543673 LHAYEQTUKTYDQU-GCJKJVERSA-N 426.808 3.996 0 1 IHAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587579490 OAJUVQODFIUKKF-PXDATVDWSA-N 447.443 3.928 0 1 IHAF C[C@@]1(c2ccc(Cl)c(S(N)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609854 WGWGBPQYYAZEPW-RXVVDRJESA-N 445.880 3.570 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587842233 DDZOVGQMLQIGOD-YYSFKGJASA-N 440.338 3.721 0 1 IHAF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(F)c1)c1ccccn1 653914361 HLEMQDXNLAJASE-JOCHJYFZSA-N 428.471 3.840 0 1 IHAF COc1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)cc1O[C@@H](C(=O)O)c1ccccc1 962906636 HLWGVPGXOXSIEB-BJKOFHAPSA-N 435.524 3.992 0 1 IHAF CC(C)c1nn(C)c2c1[C@@H](c1cc(Cl)cc(Br)c1OCC(=O)O)NCC2 962918290 IASSXRDCQHFPFF-QGZVFWFLSA-N 442.741 3.658 0 1 IHAF [C-]#[N+]c1cc(Oc2ccc(-c3nc(C(N)=O)cc([C@H](O)CO)n3)cc2)ccc1C(F)(F)F 1772614474 BMZIPLLRPIDEGC-GOSISDBHSA-N 444.369 3.630 0 1 IHAF CC[C@@H](C)Oc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I 1857630450 ZBHVGFDZOLWPQG-MRVPVSSYSA-N 430.267 3.912 0 1 IHAF COc1cccnc1NC(=O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857637556 ODKHMTPCANXJBC-QHCPKHFHSA-N 441.491 3.682 0 1 IHAF O=C1C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)c(F)c3)c2N1 1911577066 BWBTWGOZGONHAM-FQEVSTJZSA-N 431.254 3.958 0 1 IHAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@@H]1O 2356712855 PXLTVWHAURQFLZ-DLUXDCSTSA-N 432.630 3.719 0 1 IHAF CCN(CC)CC[C@@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@H]1C 1639286 LVUSWLJQTCCSJM-MJGOQNOKSA-N 435.012 3.990 0 1 IHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1 13795966 FVAOOUVFQCEVRD-OKILXGFUSA-N 445.951 3.603 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccoc2)CCO3)C1 14996340 ZOWNNQXWEWJZIH-JOCHJYFZSA-N 425.573 3.755 0 1 IHAF Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N23)c1 16043238 DBXZDYKMJUYJPN-BVAGGSTKSA-N 445.563 3.976 0 1 IHAF biogenic CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1 22941822 GFIUKKVYDDTJLV-UHFFFAOYSA-N 446.386 3.630 0 1 IHAF CNC(=O)[C@@H](NC(=O)CCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C 29330716 SZIJXTFJHLDRAN-JOCHJYFZSA-N 444.522 3.995 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccc(OC)cc1 40873184 UWRCHTZWYSAPHF-UXHICEINSA-N 435.549 3.647 0 1 IHAF COc1cccc2c1S(=O)(=O)[C@H](C)[C@@H](c1ccc(OCCCN3CCCC3)cc1)O2 43019948 OEPQINMROZHEAJ-VGSWGCGISA-N 431.554 3.856 0 1 IHAF Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)cc1=O 72174867 MKZFUCULUUTWOC-MSOLQXFVSA-N 434.367 3.576 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1coc(-c2ccccc2C)n1 82070670 QBQQOYVNTKBKLJ-IBGZPJMESA-N 428.577 3.787 0 1 IHAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2CCCCC[C@H](O)C2)OC(C)=O)ccc1O 85629508 WJSGLRDNWBZXQR-ADYITMSISA-N 436.545 3.918 0 1 IHAF biogenic,in-vitro Cc1cc(O)c(C(=O)CCCCCCC(=O)Nc2c3sscc-3[nH]c2=O)c(=O)o1 95585372 JNWWJFCESBXCBN-UHFFFAOYSA-N 436.511 3.732 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnc4cnccn34)n2)cc1 95598093 BYMAMOGTZOVXFV-UHFFFAOYSA-N 436.479 3.633 0 1 IHAF O=C1N[C@H](c2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1ccc(C(F)(F)F)cc1 95661029 KTOVIRYPPALXRS-RXVVDRJESA-N 444.457 3.934 0 1 IHAF CC(C)CN1CCN(c2ccc3c(=O)c(C(=O)O)cn(-c4c(F)cccc4F)c3c2)CC1 103286470 HHLUXMFLPVYZQU-UHFFFAOYSA-N 441.478 3.745 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC3(C)C)c2)nc1 113543492 DLJOHKVDTKLHOU-UHFFFAOYSA-N 431.496 3.821 0 1 IHAF CCN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2C)CC1 115624669 RIMKYQSVJIIAAI-HXUWFJFHSA-N 447.583 3.704 0 1 IHAF C[C@H]1COCCN1c1nc(-c2cccnc2F)nc2nc(-c3cccc(CO)c3)ccc12 139451355 ICYULYLAJKEABT-HNNXBMFYSA-N 431.471 3.610 0 1 IHAF N[C@H]1C[C@H](CF)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141505157 WROQCXULSBZMCN-OLZOCXBDSA-N 447.486 3.859 0 1 IHAF C[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)[C@H](C)CN1 142969329 JCHKNLLUGJTBFB-HUUCEWRRSA-N 435.482 4.000 0 1 IHAF COc1ccc2c(OCc3nnc4ccc(-c5ccc6c(c5)OCCO6)nn34)ccnc2c1 166074746 POZJQEBJBQICCL-UHFFFAOYSA-N 441.447 3.698 0 1 IHAF CCc1c(S(=O)(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12 203661467 JAASQQWXMXXHOU-UHFFFAOYSA-N 447.988 3.741 0 1 IHAF C[C@@H]1C[C@@H](O)[C@H]2[C@H](C)[C@@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3CN2C1)[C@@]1(C)CC[C@@H](O)C[C@@H]1[C@H](O)C5 255193731 AKEOKVMCHCDHIZ-HHMJQYALSA-N 429.645 3.598 0 1 IHAF O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1 586893361 VRMHTBQMOYFDQQ-IBGZPJMESA-N 429.885 3.804 0 1 IHAF Fc1cnc(Br)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc12 587113343 QAJXUQREWPCSJG-UHFFFAOYSA-N 442.174 3.580 0 1 IHAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2N1 587123510 IVVLRHWTBKFAJD-MFKMUULPSA-N 444.421 3.793 0 1 IHAF Cc1cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2cc1Br 587134358 PDCJAWAEUHNWCD-UHFFFAOYSA-N 434.237 3.530 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(C(=O)CN4CCC(C(F)(F)F)CC4)c[nH]1)[C@@H](C2)C3=O 587421427 KUMBXPZULLWZEE-KSFYIVLOSA-N 448.441 3.969 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775857 ULANMDMULOWDGX-FKIZINRSSA-N 432.293 3.577 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587800777 ZCALFMOJACRDNT-LRTDBIEQSA-N 434.305 3.888 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587800778 ZCALFMOJACRDNT-YEJXKQKISA-N 434.305 3.888 0 1 IHAF CCOC(=O)c1csc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)n1 962929205 SIYVIHRULQQIKC-PKOBYXMFSA-N 440.477 3.506 0 1 IHAF CN(C)c1nc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)n1-c1ccc(F)cc1 963034156 XTRDVTDRJZPLMC-ZUOKHONESA-N 439.922 3.874 0 1 IHAF CC(C)(C)OC(=O)Nc1nc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cs1 963234901 RMQPYYAXQDRGSI-RDJZCZTQSA-N 426.498 3.727 0 1 IHAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3)cc21 2487480 QRQWANBIMRLJAK-NRFANRHFSA-N 439.556 3.897 0 1 IHAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@H]23)cc1 6137718 FIORDRLDHTZRHY-DOIPELPJSA-N 431.533 3.525 0 1 IHAF biogenic COc1ccc(CCNC(=O)c2cnn(-c3cccc(C)c3)c2C2CCNCC2)cc1OC 8595047 GZMFQPJGCTVDJA-UHFFFAOYSA-N 448.567 3.637 0 1 IHAF COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1cc(C)ccc1C)CC2 20599530 SLUMALSVQNZOKD-IBGZPJMESA-N 449.551 3.616 0 1 IHAF CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O 25408215 LSULCLVQXODJKL-ZBFHGGJFSA-N 435.446 3.951 0 1 IHAF biogenic O=C1CCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26382600 GUAKGWYDXPBRKT-VWNXMTODSA-N 425.523 3.782 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc(OC)cc4)CC3)nc(N)n2)cc1 28761026 WIDRSIKJSGRUOO-UHFFFAOYSA-N 432.524 3.687 0 1 IHAF CSc1cccc(-n2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)c3ncsc32)c1 35010331 KVDVTHSMWXNEAW-UHFFFAOYSA-N 441.509 3.944 0 1 IHAF COc1cccc2c1S(=O)(=O)[C@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2 43019943 OEPQINMROZHEAJ-VGOFRKELSA-N 431.554 3.856 0 1 IHAF CCC(CC)NC(=O)c1ncn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73159129 PGVDOQBTJPQKAP-UHFFFAOYSA-N 426.542 3.900 0 1 IHAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCCCC2)nc1-c1ccc(F)cc1 82140035 UXACMYUMKUKYIH-UHFFFAOYSA-N 434.471 3.932 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCc1ccccc1Br 82199167 ZNWCJRCRCIIJEC-LLFXRFBESA-N 437.378 3.818 0 1 IHAF COc1cccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1 95567897 UITMTVRSXHAGKD-UHFFFAOYSA-N 431.496 3.577 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95894027 CKHKPLFTEWBJAX-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF C[C@]1(c2ccccc2)CC(=O)N(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O 96921998 VEHDUUCSKFWRLC-JOCHJYFZSA-N 432.351 3.790 0 1 IHAF CCCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 96922533 HOIPDCQZPXINSG-RBUKOAKNSA-N 442.508 3.992 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100756931 KRNNSVFLMXRFAE-MCNSAMFCSA-N 426.513 3.724 0 1 IHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1 114347690 GTGQIIVTDZEGPK-GFCCVEGCSA-N 425.439 3.886 0 1 IHAF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 118859725 KAYQBTYXKUYJFY-AUSIDOKSSA-N 430.556 3.891 0 1 IHAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC[C@H]2C[C@@H]3CC[C@H]2C3)c2cc[nH]c2c1=O 145324320 OOLQDMFIISVYJN-OWCLPIDISA-N 426.538 3.752 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N(C)C(=O)CO)no2)cc1C#N 202713261 ZMTHHGTXLBCOIZ-FQEVSTJZSA-N 432.480 3.500 0 1 IHAF CNC(=O)Cc1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1 203005047 ZHDYUQRSLVPIIA-UHFFFAOYSA-N 442.321 3.615 0 1 IHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3)C[C@@H]3C[C@@H]32)c2ccccc21 205054404 AIORQXWESUEOLO-NXXSPTCGSA-N 437.887 3.855 0 1 IHAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C[C@H]2CCCO2)cc(-n2nc(C)nc2C)n1 205289444 KWDFSPORJXUPLB-GUDVDZBRSA-N 429.528 3.782 0 1 IHAF COc1ccc(Cn2nc(C#Cc3cnc4ccc(Cl)cc4n3)nc2N2CCCC2)cc1 217426828 PJYOVIUZFDBCSP-UHFFFAOYSA-N 444.926 3.932 0 1 IHAF CC(C)C(=O)[C@@H]1C[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1 255255296 OOPLZEWRAYHKSF-LSGMQPLDSA-N 446.628 3.785 0 1 IHAF COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)cc(OC)c1OC 299844539 DMLXWLJFGPEYIS-ZHACJKMWSA-N 434.560 3.612 0 1 IHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1C=O 586968521 SOLMWVPSKXCNRM-UHFFFAOYSA-N 448.339 3.682 0 1 IHAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587111977 FYEOLKHVSKHCCO-QFIPXVFZSA-N 446.473 3.814 0 1 IHAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2c(S)nc(S)nc2[nH]1 587167281 KXKHSTUHMDAYJO-UHFFFAOYSA-N 439.544 3.599 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587535667 MXUNJUXDEOITSB-RUZDIDTESA-N 436.460 3.677 0 1 IHAF CN1CCN(Cc2cccc([C@]3(C4CCC4)NC[C@H]4CC(=O)N(C)c5cccc3c54)c2)CC1 963024719 LKOJXYQCTLARIF-PIKZIKFNSA-N 444.623 3.531 0 1 IHAF Cc1cc(=Nc2nc(-c3ccccc3)nc3cc(N4CCC(C(=O)O)CC4)ccc23)[nH][nH]1 1857655211 HCNZXJZRFQSKII-UHFFFAOYSA-N 428.496 3.795 0 1 IHAF CCCC=C(C)[C@H](O)[C@@H]1C(=O)O[C@]2(C)[C@@H](O)Cc3c(cnc(-c4ccccc4C)c3O)[C@H]12 2356728611 PGFXNTBJNUFXCN-ZJBIEYLQSA-N 437.536 3.802 0 1 IHAF CN(C)c1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)n(C)n2)cc1 2356865572 WCOCTAQAUJSLRB-CEWLAPEOSA-N 449.624 3.822 0 1 IHAF O=C1[C@H](NC(=O)C(F)(F)Br)CCCCN1Cc1cccc(C(F)(F)F)c1 199411324 NBKHAHRSOFXZLF-GFCCVEGCSA-N 443.210 3.690 0 3 IHAF COc1ccc(-c2noc(-c3ccsc3)c2C(=O)NCCCN2CCCC2=O)cc1 2480580 HUIKILKTMQJWQL-UHFFFAOYSA-N 425.510 3.821 0 1 IHAF COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1cc(C)ccc1C)CC2 20599531 SLUMALSVQNZOKD-LJQANCHMSA-N 449.551 3.616 0 1 IHAF CC(C)S(=O)(=O)c1c(O)n(Cc2ccc(F)c(F)c2)c(=O)c2ccc(Cl)cc12 36126899 YIDYOKGMLNVNKI-UHFFFAOYSA-N 427.856 3.869 0 1 IHAF CC(C)(C)[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45254205 OBEHZHAPFOBKFJ-HXUWFJFHSA-N 435.499 3.889 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3cccn3C)c(C)c12 72178954 JQFSDNCYTOSPLA-UHFFFAOYSA-N 428.496 3.551 0 1 IHAF CO[C@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 95594113 VMJUDXSWGXRDCN-VILWBRSESA-N 432.992 3.567 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1 101075703 KRJVPVGVFUQQGQ-ZFGGDYGUSA-N 436.485 3.957 0 1 IHAF C[C@@H]1C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)[C@@H]1C 101100148 CSFHFKZZZJQWHN-CCZBSFLLSA-N 437.506 3.780 0 1 IHAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccc(-c2ccccc2)cc1 144126022 OJWFMDJRUVBVRR-OUKQBFOZSA-N 432.498 3.553 0 1 IHAF C[C@@H]1Cc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 169691424 ZCISFTCMPGDLMT-DURYTUKUSA-N 444.462 3.696 0 1 IHAF NC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706701 PWVOSYHMZXNMBQ-UHFFFAOYSA-N 429.532 3.556 0 1 IHAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@@H](O)C3)cc1 215356543 DPHZHJSDHLZESJ-UPVQGACJSA-N 436.460 3.665 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 261103765 HAABSCYMCZRVTB-AQYVVDRMSA-N 434.584 3.517 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 586947039 RIXMXKVPHLAVEC-ZDUSSCGKSA-N 426.325 3.994 0 1 IHAF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 586981632 RNVUHODJNUSGFO-UHFFFAOYSA-N 431.315 3.739 0 1 IHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1cncn1 587580914 JWHYUPDJSITFJZ-XUZZJYLKSA-N 429.432 3.744 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587741384 GZPLXHPVLCGZSW-PRWKNARSSA-N 435.293 3.799 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc3nc(O)n(c13)CC[C@H]2N=O 587776799 DPEZXORZHRQTIL-CVVUJQAVSA-N 445.292 3.960 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587779496 STOCFGCBWKPNLX-UZJPJQLHSA-N 445.288 3.926 0 1 IHAF COc1ccc(C[C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 963152417 UZHAAAAZDFBYQB-QRQCRPRQSA-N 448.541 3.865 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1 2356286824 AHSOGQZHTBGHGG-VJTSUQJLSA-N 438.524 3.503 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@]2(O)C3=C4Nc5ccccc5[C@H]4C=CN3c3ccccc32)c1 2356312939 NDQNGIXNRPVVPK-QQIMBVITSA-N 439.515 3.649 0 1 IHAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@@]23C1=O 2356717021 DZPUAJGOIULLKE-IJWXYMDUSA-N 447.641 3.851 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@](O)(CCC2=CC(=O)OC2)[C@]2(C)[C@H](O)CC[C@](C)(C3CCCC3)[C@@H]12 2356776006 SLFCXGWXNCKDSW-UVMADZTFSA-N 448.600 3.926 0 1 IHAF CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(C)[C@@H]2CO[C@@H]1CC(=O)C2(C)C 2356809352 AQFZUFYZQOXSAZ-WCTOLPANSA-N 428.525 3.992 0 1 IHAF O=C1C[C@H](C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328192 LZADTHIOEYAMOE-BTYIYWSLSA-N 441.528 3.634 0 3 IHAF C[C@H]1[C@@H](c2ccccc2)O[C@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700135 BPRFUAULRXUBAO-ZURQEGGNSA-N 426.557 3.903 0 3 IHAF O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1 598371 ZURXZLGCYMKDPJ-UHFFFAOYSA-N 433.895 3.999 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769889 FTQZMHGPPKMNPQ-TZIWHRDSSA-N 447.938 3.772 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4043499 HEVFSAXKFSPSSB-CTNGQTDRSA-N 433.911 3.790 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cnn(S(C)(=O)=O)c5N[C@@]4(C)CC[C@@H]32)C1 6004517 JRKRLCJOXVCTJU-QPJCPEQFSA-N 447.601 3.512 0 1 IHAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C1c2ccccc2Cc2ccccc21 28818613 XECZPCIJAUSKAY-UHFFFAOYSA-N 439.559 3.858 0 1 IHAF CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 31460130 HHQGPNBMKUXKRM-JUJQDXCZSA-N 448.644 3.624 0 1 IHAF in-vitro CC(C)(O)c1ccc(-c2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)cn1 40939692 VKEGWFZBNIKAFW-UHFFFAOYSA-N 440.503 3.567 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1 71316459 VMYDRWOVWUPFPO-UHFFFAOYSA-N 434.584 3.826 0 1 IHAF O=C1COc2ccc(NC(=O)N[C@@H]3CC(CF)(CF)Oc4cc(Cl)ccc43)cc2N1 143411744 SLXNTGSVDFMCOI-OAHLLOKOSA-N 437.830 3.994 0 1 IHAF COc1ccc(C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](C)[C@H](C)O)cc1OC 206341363 HPTKFTAQKKBXAF-HKZYLEAXSA-N 434.485 3.645 0 1 IHAF CNS(=O)(=O)c1ccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cc1 212178870 GXOAQFRVEGXBSM-UHFFFAOYSA-N 442.516 3.620 0 1 IHAF Cc1cc(C(F)F)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226081208 BRVKSBDXLGNTGH-KBARZSOFSA-N 440.372 3.913 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OCC4(C)CC4)ncc3F)C2)cc1 261144480 NPKZVOHCIZRPBU-HNAYVOBHSA-N 428.508 3.649 0 1 IHAF Nc1cc2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2cc1N 587006908 DJADAMWUWLYUGL-UHFFFAOYSA-N 426.274 3.926 0 1 IHAF Cc1ccc2c3c(c4c(nc13)[C@H](N1CCS(=O)(=O)CC1)CCC4)-c1ccccc1C2=O 587101204 DCZNWDKOXAOHKV-HXUWFJFHSA-N 432.545 3.862 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)c4ccc(F)cc4F)[nH]c3c2)cc1 587150222 LLIREIOLROOZOT-FQEVSTJZSA-N 444.463 3.699 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375211 LOEUWUMSSGFFDP-NFBKMPQASA-N 440.448 3.979 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccccc1)[C@@H](C2)C3=O 587455844 QMKZEIPWBYTNTE-BBBIZMJLSA-N 430.412 3.609 0 1 IHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512089 BQZDNXQUUGLVLE-HSZRJFAPSA-N 431.529 3.899 0 1 IHAF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)NC2CCCCCCC2)cn1 587654121 IENPZHGTXSVCSB-UHFFFAOYSA-N 446.960 3.825 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587718053 HQLMPCKVCDKRGU-YYSFKGJASA-N 430.268 3.632 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587761296 PBRLAYOTQKVVAS-GTJPDFRWSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587849738 NJMWBJOPYUBZAJ-BLVKFPJESA-N 426.351 3.931 0 1 IHAF Cc1cccc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(Cl)cc2)c1 653850057 HCIINRBFCVBGCQ-UHFFFAOYSA-N 430.932 3.861 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(Cl)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637474 WZORRCRZKUMSDI-XUSGNXJCSA-N 437.945 3.671 0 1 IHAF CN(C)c1cccc([C@@]2(CCCCCC(=O)O)N[C@H](C(=O)O)Cc3cc(F)ccc32)c1 962902048 VEBYYVIAVLIOQC-XUZZJYLKSA-N 428.504 3.769 0 1 IHAF CCOC(OCC)[C@]1(CC(C)=O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958235 PGDIRYKOQQMHNE-OAQYLSRUSA-N 429.479 3.930 0 1 IHAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2ncc(C(F)(F)F)nc2C)n1 1772588796 MQFGLOKBLRCNJM-HOTGVXAUSA-N 446.433 3.925 0 1 IHAF COCCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21 1857612123 INBBYAVYDDDVEJ-UHFFFAOYSA-N 449.515 3.678 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)C1CCCC1 2356309447 IFJYKHRQTSEKCB-GOTSBHOMSA-N 429.520 3.699 0 1 IHAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCn1ccc2c(OC)cccc21 2356491303 GZCRHOLAFNYXAO-IFMALSPDSA-N 427.589 3.780 0 1 IHAF CC[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(C)cc2)C1=O 36382424 HXNXVPUSMFYPQX-JOCHJYFZSA-N 442.567 3.849 0 3 IHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4051638 GBRUVZCYHHQFOS-ZWSUVBHBSA-N 430.504 3.507 0 1 IHAF COc1ccc(N2C(=O)CC[C@@H](C(=O)NC[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 4757163 RTQQXZYIUMYRHD-QZNHQXDQSA-N 426.488 3.614 0 1 IHAF CCCn1c(CCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O 12358346 LVEMRJVUTYZWMQ-UHFFFAOYSA-N 437.540 3.839 0 1 IHAF CC1(C)[C@H](O)c2ccccc2O[C@H]1N1CCN([C@@H]2Oc3ccccc3[C@@H](O)C2(C)C)CC1 23478207 ZSJUBUVTEVETSJ-MOUTVQLLSA-N 438.568 3.561 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1)C1CCCC1 25199866 KLAVIHUUDNVVKM-HTAPYJJXSA-N 435.499 3.724 0 1 IHAF biogenic COc1cccc(-c2[nH]c3ccc(OC)cc3c2C2=C(Br)C(=O)NC2=O)c1 40412107 FZLLJBAKDTYVKQ-UHFFFAOYSA-N 427.254 3.615 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82188577 UAKMKNKFEAEAAG-IBGZPJMESA-N 442.567 3.963 0 1 IHAF Nc1cccc(-c2nc3c(NCCCNC(=O)C4CCC4)c(Br)cnc3[nH]2)c1 84603282 ZFQFDCSTGATGQP-UHFFFAOYSA-N 443.349 3.688 0 1 IHAF O=C1C(=O)N(Cc2cnnn2CCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 95592522 RCEKRISJCBYOFI-UHFFFAOYSA-N 446.898 3.711 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95796999 JWWKORKURDWWBL-VDKIKQQVSA-N 436.527 3.571 0 1 IHAF COc1cc(/C=C2\SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc(OC)c1OC 103223052 GRFNTHJXEFXRIC-YVLHZVERSA-N 429.450 3.647 0 1 IHAF O=C(C[C@@H]1CCCO1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167075388 REOVUCMVHABOKV-QHCPKHFHSA-N 432.524 3.814 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299887068 YGGRVUQWWVTONA-JDKSZYQJSA-N 438.524 3.605 0 1 IHAF COC(=O)c1cc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2cc1OC 587000545 QKISTBGPERGCRO-UHFFFAOYSA-N 445.225 3.600 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCC[C@H]3NC(=O)OC(C)(C)C)[nH]c2c1 587232878 COLWGYWQZBNCLZ-JKSUJKDBSA-N 436.578 3.802 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587838954 FEBKYCMFRRUONX-BBATYDOGSA-N 427.339 3.757 0 1 IHAF O=C(c1ccc2nc(/C=C/c3cccc4ccccc34)[nH]c2c1)N1CCN(CCO)CC1 587967474 HWLYFAOGBWJANX-PKNBQFBNSA-N 426.520 3.637 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C(=O)N(C)c3c(Br)cc(C)cc31)N(C)[C@@H](C)C2 962623930 CRUUHMSPQQPPGQ-WHEQGISXSA-N 445.357 3.871 0 1 IHAF CC(C)N1C(=O)[C@]2(N[C@H]1N)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1 1772599035 CTBSEAHWTULEBP-IXCJQBJRSA-N 445.607 3.875 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@]56C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C)O6 2356687760 AHIGNXMHSUXLIR-BFUZQOIQSA-N 446.628 3.896 0 1 IHAF CSCC[C@@H](c1nnnn1C1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 73333779 YTAAPLITHGMSQF-FQEVSTJZSA-N 441.605 3.563 0 3 IHAF COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@H]3CO)n2)ccc1-c1cnco1 13445167 ZHXRMERHYGVZEB-SFHVURJKSA-N 444.495 3.907 0 1 IHAF O=C1NCCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 26660908 PZHUDBDNTWZLRQ-UPVQGACJSA-N 440.538 3.574 0 1 IHAF CCOc1cc(/C=C2\NC(=S)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1 45356003 PKYCWXNAXYVVNH-UYRXBGFRSA-N 426.538 3.895 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4cc(C(=N)N)ccc4c3)C(=O)O)cc2)C1 138763209 FDKBUZKECUQYHR-ZEQRLZLVSA-N 444.535 3.985 0 1 IHAF [C-]#[N+]c1c(F)ccc2c1CC[C@H]2CN1CCN(C[C@@H](O)c2ccc3c(c2C)COC3=O)CC1 145664511 RVDCSPMPHIFLNZ-BXKMTCNYSA-N 449.526 3.736 0 1 IHAF COc1ccc([C@@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2F)cc1 168086342 QOEKHRASAUNKBZ-XMMPIXPASA-N 447.470 3.592 0 1 IHAF O=C(O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c2ccccc2)c1 584905425 OZHVJQLMONFGDW-UHFFFAOYSA-N 438.867 3.986 0 1 IHAF in-vitro COC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587523432 IWDDTHHQOMKPCW-VWLOTQADSA-N 438.476 3.576 0 1 IHAF CC(=O)OC[C@@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552296 PTWXRBAJEHUWLN-UGKGYDQZSA-N 425.824 3.861 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(NN)c3)c(=O)c3ccccc23)c(O)c1 587665152 NFUIDGQDLOMPSU-UHFFFAOYSA-N 443.507 3.589 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773598 KFEMLCOACKJCPW-IVZQSRNASA-N 449.364 3.923 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587854896 ULHYFFYZWQRJHD-GIPWTMENSA-N 447.377 4.495 0 1 IHAF CCOC(=O)C[C@]1(c2cccc(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962638512 LGSGCTMTSKGQFB-LOSJGSFVSA-N 436.483 3.669 0 1 IHAF COc1c(O)ccc(CCC(=O)C[C@@H](O)C[C@@H](C)CCCO)c1-c1ccc(CN)cc1 2356356893 ODQCBUSVTKXLHX-JTSKRJEESA-N 429.557 3.578 0 1 IHAF O=c1c2ccccc2nc(CN2CCN(Cc3ccccc3)CC2)n1-c1ccc(F)cc1 644244 CXKGEHLDOAUTAP-UHFFFAOYSA-N 428.511 3.843 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26502697 SOAAQDRMUAREJG-RJURSJTRSA-N 438.605 3.860 0 1 IHAF O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(CN3CCNCC3)ccc2c1 36351928 OPXXNROYPUXCTG-UHFFFAOYSA-N 444.457 3.676 0 1 IHAF COc1ccc2c(c1[C@H]1[C@@H](O)OC(C)(C)[C@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O 59775359 GSLOHPSPTJDYHS-NKRSRWBGSA-N 426.465 3.544 0 1 IHAF biogenic,in-vitro O=C(/C=C/CNCC1COC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311824 HLSRBPGSLVXDKF-OWOJBTEDSA-N 447.923 3.958 0 1 IHAF COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 169356324 QOSFZNMAGBGKDS-KBXCAEBGSA-N 443.931 3.900 0 1 IHAF C[C@@H](NC(=O)N1CCn2c(Cl)c(-c3cccc(F)c3)c(C(N)=O)c2C1)C(F)(F)F 209620331 YNXXYJMNARRRAS-SECBINFHSA-N 432.805 3.523 0 1 IHAF COC12C[C@H]3C[C@@H](CC(COc4cc(F)c(C(=O)NS(C)(=O)=O)cc4Cl)(C3)C1)C2 225223855 YOJLSOAXSXECTA-BHRWCRGXSA-N 445.940 3.533 0 1 IHAF Cc1cc(C)nc(OC[C@H]2C[C@H]3CC[C@H]2N3C(=O)c2c(F)cccc2-c2ncccn2)n1 473180273 CMHSQTWGRNSDTF-MBOZVWFJSA-N 433.487 3.762 0 1 IHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)c(F)c2)c1 587147939 VKSWCAXMSXYFGV-UHFFFAOYSA-N 430.399 3.719 0 1 IHAF CC[C@@H](c1nc2cncc(Br)c2[nH]1)n1cc(I)c(C)n1 587185370 LHPPUHOOCAHULL-NSHDSACASA-N 446.090 3.829 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccc3c(c2)OCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587535668 MXUNJUXDEOITSB-VWLOTQADSA-N 436.460 3.677 0 1 IHAF O=C(NCc1ccc(Cl)cc1)C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587657238 RYHLASIXHLSDML-UHFFFAOYSA-N 435.842 3.813 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cncc(-c4cc5ccccc5[nH]4)c3)CC2)CC1 618009795 JNKCDEQCOFIYEM-UHFFFAOYSA-N 446.643 3.814 0 1 IHAF CC(=O)c1ccc2c(c1)[C@]1(CCC3(CC3)C[C@@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634518 WBCXXTMFXRQJOF-JXQFQVJHSA-N 428.529 3.622 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@](c1ccccc1)(c1cc(F)c(F)cc1C(=O)O)NCC2 962924555 KSHNQDGWJSINJX-RUZDIDTESA-N 436.458 3.802 0 1 IHAF CCOC(=O)c1ccnc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963191090 XMOMVSXVHZUCTC-JKSUJKDBSA-N 428.794 3.619 0 1 IHAF COc1ccccc1CNC(=O)CCC(=O)N1Cc2cccc(OC)c2Oc2ncccc21 15936529 HWMYFZTZSVILRB-UHFFFAOYSA-N 447.491 3.834 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@H](O)CC 4152412 YYGFOQOHKFONBZ-RFVSGWPVSA-N 434.895 3.857 0 1 IHAF COc1ccc2nc(N3CCC(C(=O)NCCCN4CCC[C@@H](C)C4)CC3)sc2c1 4757444 TVFDEQFTZTZCBH-QGZVFWFLSA-N 430.618 3.760 0 1 IHAF Cc1cc(=O)n([C@H](C)C(=O)N2CCc3ccccc3C2)c2c1c(C)nn2-c1ccccc1 9645339 QMNKQPOYYGLHSQ-LJQANCHMSA-N 426.520 3.950 0 1 IHAF Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1 28656318 KCLBSJRHQNKFOR-UHFFFAOYSA-N 427.464 3.887 0 1 IHAF CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5C)c3n2)CC1 40401485 YYNGKDXQCVGCCA-UHFFFAOYSA-N 441.457 3.586 0 1 IHAF Nc1cccc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc(C(F)(F)F)cc1 45284970 DMTKKVPOZJHNII-UHFFFAOYSA-N 437.314 3.749 0 1 IHAF CNC(=O)[C@H]1Cc2c([nH]c3cc(Cl)ccc23)C2(CCN(CCc3ccccc3)CC2)N1 45321750 IZVJGHOBHCELDF-JOCHJYFZSA-N 436.987 3.615 0 1 IHAF biogenic CC(C)[C@H](NC(=O)c1ccc(-c2ccc(NC(=O)NCc3ccccc3)nc2)cc1)C(=O)O 72125756 SRLOYRXMIHAPMA-QFIPXVFZSA-N 446.507 3.909 0 1 IHAF CC(C)n1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82206249 YTFFNSRDNBHUJF-IBGZPJMESA-N 440.544 3.666 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 95571986 RUVGZLLBYDXKFE-WMTXJRDZSA-N 440.632 3.641 0 1 IHAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC(C(=O)c3ccccc3)CC1)=N2 101752277 SVDDAHRMGIRNKU-PMERELPUSA-N 427.526 3.757 0 1 IHAF COCc1ncc(Cc2ccc3cccc(OCCO)c3n2)c2cc(OC)c(OC)cc12 145125382 MIEGJFBPAUROGY-UHFFFAOYSA-N 434.492 3.909 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cnc(C4CC4)s3)cc1[C@@]21N=C(N)N(C)C1=O 201269266 CBGPYZPPIXNJAM-KGMOOGKZSA-N 436.581 3.801 0 1 IHAF Cc1ccc(-c2ncccc2C)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2ncc(F)cn2)C3)n1 473162846 RNRTVCRQNQUCFQ-KPFFTGBYSA-N 433.487 3.762 0 1 IHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(C(N)=O)cc3[nH]2)c1C=O 586967582 BGEGLVLETNXBSS-UHFFFAOYSA-N 439.928 3.973 0 1 IHAF CC(C)n1c(-c2nc3nc(N)nc(Cl)c3[nH]2)cc(Br)c1Br 587004895 BPBGXJAZMCUHJL-UHFFFAOYSA-N 434.523 4.163 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587411931 GIEHYTPNINNYAK-BTYIYWSLSA-N 430.298 3.783 0 1 IHAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578131 MJQJFZAYDQCRFU-DCPHZVHLSA-N 441.480 3.985 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3n[nH]c4c3CCC4)c(=O)c3ccccc23)c(O)c1 587667680 PTCGARXANBKQLG-UHFFFAOYSA-N 443.507 3.516 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587771495 SXIOGUJEADQBLQ-YLVFBTJISA-N 429.330 3.799 0 1 IHAF C[C@H](C(=O)NC[C@H]1CCCO1)[C@@H]1Sc2ccccc2N(Cc2ccccc2F)C1=O 618006810 GSKVHDNNNZKYSS-XPIZARPCSA-N 428.529 3.765 0 1 IHAF CN(C)c1ccc(-c2cnc3cnc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1 653664719 SPWHBSMPGRLLDO-UHFFFAOYSA-N 427.508 3.602 0 1 IHAF C[C@]1(c2cccc(N3CCOC3=O)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691483 CQLMRAMEDKKGMV-FXAWDEMLSA-N 438.377 3.664 0 1 IHAF COCC(=O)C[C@@]1(C(C)C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963414246 JPYRQJZZSOVUAF-BKMJKUGQSA-N 448.519 3.777 0 1 IHAF COc1cc(Cl)c(C(=O)Nc2cc(C(N)=O)nn2-c2ccccc2)cc1-c1ccccn1 1772577682 REEUULZARVBYQG-UHFFFAOYSA-N 447.882 3.948 0 1 IHAF O=C(C[C@@H]1CC=CCCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F 1857742051 GELMVQBWAPVGHJ-ROUUACIJSA-N 440.462 3.592 0 1 IHAF COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 23181772 DQIPAQIQIVTNGC-MBSDFSHPSA-N 436.581 3.834 0 3 IHAF CC(=O)Nc1ccc(CN2C(=O)[C@H](Cc3ccccc3)ON=C2c2ncccc2C)cc1 61908025 IXGNPOKUGLRJLV-QFIPXVFZSA-N 428.492 3.680 0 3 IHAF O=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 206019085 DHTBTMZGKWYTFQ-UHFFFAOYSA-N 427.464 3.581 0 3 IHAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1 4054890 HYUIXOPDXYKNNI-RBBKRZOGSA-N 430.932 3.680 0 1 IHAF CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCCC/C=C(\NC(=O)[C@@H]1CC1(C)C)C(=O)O)C(=O)O 13883989 ANALPZWPDWXQLC-DSIHHBRCSA-N 448.560 3.589 0 1 IHAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@H](c3ccccc3)CC(=O)[C@@]21O 14687687 YCRUGMHLZHDDGT-FMLDBKJISA-N 446.455 3.665 0 1 IHAF biogenic C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccc5)CC4)cc3n21 27524399 PHZYBBALVYJRIB-CYBMUJFWSA-N 425.485 3.790 0 1 IHAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCC2CCCCC2)cc1 40403762 IOBZROVFXAOQQI-FQEVSTJZSA-N 428.466 3.581 0 1 IHAF O=C(CCCOc1ccc(Cl)cc1Cl)N[C@@H](C[C@H]1NCc2ccccc21)C(=O)O 84730497 UCNPNVDHYOUWLU-MSOLQXFVSA-N 437.323 3.956 0 1 IHAF COc1cccc(CN2CC3(CCN(C)CC3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)c1 95865444 JGOJCOQZRJDMSW-QHCPKHFHSA-N 435.568 3.698 0 1 IHAF O=C(OCCF)[C@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@H]2CC[C@H]1N2 101656386 RXBAZUHMGOEBGO-RZYVMVNMSA-N 429.273 3.829 0 1 IHAF CCc1cc(-c2ccc(C(N)=O)c(N)c2)c2cccc(-n3cnc(-c4cnn(C)c4)c3)c2n1 145470347 BTDUQRCWFLOBIF-UHFFFAOYSA-N 437.507 3.732 0 1 IHAF CC(C)(C)c1ccc(-n2cccc([C@@H](O)C(=O)Nc3ccc4c(N)nccc4c3)c2=O)cc1 207098311 YRFVZBOJIOTDGE-JOCHJYFZSA-N 442.519 3.938 0 1 IHAF CC(C)CN1CCC([S@@](=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1 223606944 CIUHVWRNTOWXDH-HKBQPEDESA-N 439.581 3.986 0 1 IHAF in-vitro O=C(Cc1ccccc1)NCC1=Cc2cc(Br)ccc2O[C@]1(O)C(F)(F)F 473086279 HHJRUFSRRJLEOL-SFHVURJKSA-N 442.231 3.835 0 1 IHAF C[C@@H](Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1)N(C)C 587190900 JJZHROFAYYSXJY-LBPRGKRZSA-N 426.464 3.875 0 1 IHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515929 XWKIWWDEBKGDHS-HOFKKMOUSA-N 447.531 3.881 0 1 IHAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587583031 PUHSWUMJXUSUQI-USPKDDAKSA-N 439.464 3.896 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806554 JYCJNIXETPAFOO-YEJXKQKISA-N 434.305 3.807 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847725 HDVKAAUWTILYGR-BUXKBTBVSA-N 442.350 3.632 0 1 IHAF CC(=O)c1ccc2c(c1)[C@]1(CCC[C@@H]1CC(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962632487 UDPQNWCTUVETRA-WLENULPWSA-N 431.485 3.606 0 1 IHAF COc1ccccc1[C@]1(CC(=O)c2ccc(C)cc2O)N[C@H](C(=O)O)Cc2cccc(F)c21 962910966 XWGQDDJODIBAER-FNZWTVRRSA-N 449.478 3.964 0 1 IHAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)NC[C@H]3CC(=O)N(C)c4cccc2c43)s1 963034957 VYFODSPUNMMIJL-CMJOXMDJSA-N 426.538 3.568 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4ccccn4)nn3)cc2)c1C(F)(F)F 1857744663 UTQQWWGZYJALLN-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF Clc1cccc2c(-n3cnc4c(-c5nc[nH]n5)cc(N5CCOCC5)cc43)ccnc12 1911583349 GDZNVPWDBYHIJL-UHFFFAOYSA-N 431.887 3.849 0 1 IHAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C3=NCCO3)c(CO)c1O2 2356630683 ZSDLLDNVSGVBTP-JUTSDPTHSA-N 429.557 3.568 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@@](C)(O)CC[C@H]21)CN(CCO)C3=O 2356804327 ABUXPUHILMSEAW-KIVLKWHBSA-N 427.541 3.538 0 1 IHAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@H](c2cc(C(=O)NCc3ccccc3)no2)C1 61902178 IOYHPIWCKJAFRF-SFHVURJKSA-N 449.555 3.655 0 3 IHAF CCOC(=O)C(=O)N(C)c1c(CC)nc2c(OCc3ccc(OC(F)F)cc3)cccn12 61927640 NTSTUVZTBGBDOP-UHFFFAOYSA-N 447.438 3.603 0 3 IHAF COc1ccc(NC(=O)C(C)(C)n2cc(-c3ccc(OC)c(OC)c3)cn2)cc1OC 205228128 AEHIKQBDETYHJL-UHFFFAOYSA-N 425.485 3.958 0 3 IHAF CC[C@H](C)[C@@H](CO)NC(=O)c1c(C(C)(C)C)noc1-c1ccc(OC)c(OC)c1OC 775654 WRONXBBHANBFCO-DZGCQCFKSA-N 434.533 3.802 0 1 IHAF CCCCCOc1ccc(NC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13102290 KOTQDXOXUNHJPR-NJYSJTHYSA-N 435.517 3.591 0 1 IHAF COc1ccccc1[C@@H]1Cc2cc(Cl)ccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O 13450721 NWNGXIVUVIPBLD-SIKLNZKXSA-N 430.932 3.515 0 1 IHAF N=C(N)Nc1cccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)O)c2cccnc2)c1 13589276 YHWZOXYVBONVGT-IBGZPJMESA-N 435.509 3.947 0 1 IHAF CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1Cl 13650285 RYMOANQPHXHEKC-KBPBESRZSA-N 445.853 3.513 0 1 IHAF CC1=NC(C)=C([N+](=O)[O-])[C@@H](c2ccccc2C(F)(F)F)/C1=C(\O)OCCO[N+](=O)[O-] 26578177 XGQFGRCJTBKQKL-BXWAGETQSA-N 431.323 3.766 0 1 IHAF COc1cc(/C=C/C(=O)O[C@@H]2C[C@H]3C4=CCCN5CCC[C@H]2[C@@]45C[C@H](C)[C@H]3O)ccc1O 34950775 JUXDPHXWDQRBQF-KPHSPBGUSA-N 439.552 3.527 0 1 IHAF CC(=O)N[C@@H](COC(C)=O)[C@H](O)[C@@H](CCCCCCCCCCC(C)C)OC(C)=O 39013106 KDPLVTSEWHRZDX-ZRBLBEILSA-N 429.598 3.904 0 1 IHAF Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1CNC(=O)c1ccc2c(c1)OCO2 40955154 JBFZFDYEPFJJLV-UHFFFAOYSA-N 443.547 3.726 0 1 IHAF O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 40973293 OKUDYOSQRBEFPD-UHFFFAOYSA-N 425.492 3.640 0 1 IHAF COc1ccc2c(c1)O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O 43070298 GBYCXMWSDCDLFJ-SBUREZEXSA-N 431.554 3.856 0 1 IHAF CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CC(=O)OCC 59045861 OHEFKIZLGJLIMQ-PMACEKPBSA-N 448.560 3.525 0 1 IHAF Cc1c2c(n3c1CCCN1CC[C@@H](CNc4cc-3ccc4C(N)=O)C1)CC(C)(C)CC2=O 71332530 HIBZKCZRHCXVEZ-KRWDZBQOSA-N 434.584 3.720 0 1 IHAF CC(C)=CCC[C@H](C)CC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72107314 GJJNKLDBQFNOHC-MDNUFGMLSA-N 443.588 3.601 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@H](CO)N3)c1 95866826 IFMNCQOXQVXLGN-FGCOXFRFSA-N 433.552 3.532 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3c4n[nH]c(=O)n4C=N[C@@H]32)cc1 98085196 LMVJTSSBJHOWOT-ISKFKSNPSA-N 435.487 3.968 0 1 IHAF O=C(c1ncccn1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2cnco2)cc1 113625553 ASBVEFRFMRHTKN-UHFFFAOYSA-N 440.868 3.817 0 1 IHAF CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)[C@H]1C5 169342475 PXKNNIADRAABBC-JFWNMISASA-N 434.511 3.625 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195065423 VIHWKPLDJKOFHT-HXIVSQTMSA-N 447.506 3.659 0 1 IHAF Cc1ccc2nc(C)c(-c3cc4nc(N5CCCC5)cc(NCCN(C)C)n4n3)nc2c1 199076823 LMORLEIOECPOGN-UHFFFAOYSA-N 430.560 3.530 0 1 IHAF COC(CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)OC 261163881 RIVWPOSKFAXCII-XUTJKUGGSA-N 444.616 3.875 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(N2CCC[C@@H](CO)C2)nc2ccc(OC)cc12 299856262 CPVSNOJFQPJTPG-RPOBIYRWSA-N 439.600 3.606 0 1 IHAF COC(=O)c1ccc(Oc2ccc3nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c3c2)cc1 587256709 OPJXQSXHFWYWHD-QGZVFWFLSA-N 425.485 3.743 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@]2(CCNC2)C1 587519118 UTBNQGCCPSVTIO-DQEYMECFSA-N 426.557 3.890 0 1 IHAF COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC(c3ccccn3)=NO2)cc1O 1772584429 MCQRRCBSEAVDAR-DEOSSOPVSA-N 436.464 3.890 0 1 IHAF O=C(NCc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(F)cc1 1857552950 YNCQWVACECKKAX-UHFFFAOYSA-N 432.904 3.888 0 1 IHAF CC(=O)Nc1ccc(CNC[C@@H]2C[C@H]3CCN2C[C@H]3c2cc(-c3ccco3)nc(C)n2)cc1 2356852501 QQDGRSIHDGEMIF-AKIFATBCSA-N 445.567 3.971 0 1 IHAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)c1 61928687 UKXAVQMJCILMON-XMMPIXPASA-N 437.446 3.995 0 3 IHAF COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C/C=C/c3ccccc3)CC2)cc1 72136858 LSGIYBIWLCMBRY-NOENIZQJSA-N 446.599 3.857 0 3 IHAF O=C(CCN1C(=O)c2ccccc2Sc2ncccc21)NCc1ccc2c(c1)OCO2 20512128 PLLIQJNZIRIYCR-UHFFFAOYSA-N 433.489 3.628 0 1 IHAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)C2CCCCC2)ccc1O 26819743 UCWYEMSGRCWGMV-OFNKIYASSA-N 432.586 3.578 0 1 IHAF O=C(NCCCN1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1C(=O)c1ccccc1 28569120 ROOGZRDOGSOPFZ-VWLOTQADSA-N 445.607 3.778 0 1 IHAF COc1ccc2c(c1)C[C@H](CC(=O)NCCCN1CCC3(CCc4ccccc43)CC1)C2=O 28569276 GPKMACNWBYWTPW-JOCHJYFZSA-N 446.591 3.927 0 1 IHAF Cn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21 29128351 CMTZAULQVPVIBB-QHCPKHFHSA-N 441.535 3.926 0 1 IHAF CC(C)(C)OC(=O)NCCCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 29221715 GXWHNNAJEOYVNF-UHFFFAOYSA-N 433.593 3.863 0 1 IHAF CCc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@H]3C2)n1 45256493 DUOTXCVTINOTGT-NRFANRHFSA-N 443.507 3.789 0 1 IHAF COCC(=O)N1CCN(CCN2C(C)=Nc3ccc(Cl)cc3[C@H]2c2ccccc2)CC1 72123282 YCPGRDBIXZIUDD-XMMPIXPASA-N 440.975 3.586 0 1 IHAF CC[C@@H](C)NC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82216663 OIKQIWWUIYCSTK-MRXNPFEDSA-N 442.560 3.934 0 1 IHAF CCc1c(C)nc2cc(-c3cccc(OC)c3)nn2c1N1CCN(C(=O)c2ccoc2)CC1 95570614 RYCARGPYNCIVIL-UHFFFAOYSA-N 445.523 3.831 0 1 IHAF COc1cc2nc(Sc3ncccc3C(=O)O)n(Cc3ccccc3)c(=O)c2cc1OC 96258064 XLJUZWPRKSZJRJ-UHFFFAOYSA-N 449.488 3.706 0 1 IHAF COc1ccc2cc1Oc1ccc(cc1)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/2 100828617 IXYCICGPUOJVOW-UQNWOCKMSA-N 449.551 3.520 0 1 IHAF endogenous,in-man CCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1cc(Br)ccc1OC(F)F 104116038 UHISUBQBDQAGKF-RVROTUBLSA-N 430.209 3.539 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4nccn4c3)c2)c2cncnc21 169707950 HNDVNTKBYDUEPY-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@@H]4C3)cc12 226059615 BYWUYRYQHZYENJ-KBPBESRZSA-N 445.491 3.811 0 1 IHAF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4ccc5ccccc5c4O3)O2)c(O)nc1=O 253695318 ZHKOLIRMRROCEX-WCMFBIDSSA-N 442.364 3.598 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@H]3[C@H]1C[C@@H](C)O[C@@]1(C[C@H]1CCC(=O)O1)O2 474610006 ZALCZOUYJXZXGH-SDGSCWNDSA-N 440.448 3.683 0 1 IHAF CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C4CC4)C[C@@H](OC(=O)CO)[C@@](C)(O3)[C@@H]2CC1 1911572671 FBOGGNRYXBDUBT-CTNOBAPDSA-N 438.520 3.584 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356290879 DCMYCNBEIPKCHZ-JFJDKTSWSA-N 441.934 3.626 0 1 IHAF C[C@H](CO)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356498920 MRGRBSUIYSKSGN-SFZIBLDZSA-N 444.612 3.898 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@@H](O)CC(=O)O)O[C@H]1[C@H](CC)C1=C(C(=O)O)CN(C)C=C1 2356813743 BUDCZVFMFFVZCK-QEBGPEBRSA-N 437.577 3.679 0 1 IHAF CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758481 UXANFPFGXQYDLD-TZIWHRDSSA-N 437.540 3.779 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CCOCC1 773185 CWEILZUDTXKKNE-FPOVZHCZSA-N 432.879 3.828 0 1 IHAF CC[C@H](C)NC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2112251 FVCDBYPBZKFMLK-ODCWNRFASA-N 430.508 3.936 0 1 IHAF biogenic CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NC3CCCCC3)ccc2O1 2488156 VBQUAMDJEHJABJ-NRFANRHFSA-N 427.589 3.953 0 1 IHAF CCO[C@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 12358046 BXQUHZRMBBJMQI-GOSISDBHSA-N 425.403 3.676 0 1 IHAF O=S(=O)(Nc1ccc2c(ccn2CCN2CCCC2)c1)c1c(Cl)nc2sccn12 13611685 QOOWDQCUBAWIJN-UHFFFAOYSA-N 449.989 3.901 0 1 IHAF O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1ccc2ccccc2c1 13611763 GQVMAJQCWHEMNR-UHFFFAOYSA-N 435.549 3.997 0 1 IHAF O=C1c2c(Cl)ccc(Cl)c2C(=O)N1CCNC(=S)Nc1ccc(Cl)cn1 13759890 VCFANMMZFZDTIY-UHFFFAOYSA-N 429.716 3.624 0 1 IHAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2 13761432 XEKPFTUMZGJWTH-FQEVSTJZSA-N 428.598 3.565 0 1 IHAF COc1cc(C(=O)O[C@@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C)C(C)=O)cc(OC)c1OC 14824196 YCTJYKCWSVOSFW-FKIZINRSSA-N 446.452 3.573 0 1 IHAF biogenic O=C(N[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cl)c1ccc(-n2ccccc2=O)cc1 28822858 MJZVCWSRPLTGLW-LEWJYISDSA-N 435.911 3.572 0 1 IHAF COc1ccc(C2=C[C@H](c3ccc(Br)cc3)N(C(=O)CCC(=O)O)N2)cc1 33788590 OSIVYJZITVZLGC-GOSISDBHSA-N 431.286 3.752 0 1 IHAF COc1ccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 38147490 MJUHLHZMYQDVND-DPZBCOQUSA-N 434.580 3.821 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN(Cc3cccc4ccccc34)CC2)c2ccccc21 49033177 WRAWHGUNWYZFJF-UHFFFAOYSA-N 428.536 3.539 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/CF 58563667 YANGDSFZAMQEBP-MBHMRJJTSA-N 443.300 3.926 0 1 IHAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216594 PNNJKWJMIPLAAD-UHFFFAOYSA-N 442.560 3.888 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874553 NBQQUWFQDCSQQN-NXCFDTQHSA-N 427.548 3.814 0 1 IHAF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 96929269 JPRNSFJGDQASLM-GHTZIAJQSA-N 441.597 3.714 0 1 IHAF O=C(O)Cn1c2c(c3cc(F)ccc31)C[C@@H](N(CC(F)F)c1ncc(Cl)cn1)CC2 118884043 SALBPXGOVXOWQE-ZDUSSCGKSA-N 438.837 3.937 0 1 IHAF CCC(=O)N[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C 139138094 YJCXZJZJBDKQTD-XQQFMLRXSA-N 441.783 3.591 0 1 IHAF CC(C)S(=O)(=O)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148575958 XRYRIHDQYUTOJL-GOSISDBHSA-N 426.538 3.989 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1 169706615 IJPHYTNUHVHWHD-UHFFFAOYSA-N 428.544 3.985 0 1 IHAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]2(OC(=O)c2ccccc2)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238786388 YYWZIOLTFTXVDF-LQMGRTMJSA-N 436.548 3.708 0 1 IHAF CCn1c(NC(C)C)nc2c([C@H]3CCN(C(=O)c4ncccc4C)C3)csc2c1=O 299862571 JUDJZYCORAYMNM-HNNXBMFYSA-N 425.558 3.631 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCCCC4)cc1)[C@@H](C2)C3=O 587451516 YXTNAQTXOONXFW-CVDCTZTESA-N 427.522 3.533 0 1 IHAF O=C(O)CCC(=O)NC[C@@]1(c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587502997 JXHZEHVXBQPCRW-XMMPIXPASA-N 425.456 3.546 0 1 IHAF CCOC(=O)[C@@]1(c2nc3ccccc3n2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574762 BVILJEYJXDDJQV-NBGIEHNGSA-N 444.443 3.699 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587767118 IIQAKOCLSFDWMS-XUSGNXJCSA-N 447.304 3.577 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCc2nnc(C3CC3)n2C1 587863634 OGGFFJPAKFQCSI-CYBMUJFWSA-N 431.418 3.949 0 1 IHAF CCOC(=O)N1CCN(c2snc3cc(-c4ccc(OC)c(OC)c4)cnc23)CC1 653766293 HNVNIXVKFLTBMJ-UHFFFAOYSA-N 428.514 3.654 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(Cn1cccn1)N2C(=O)OC(C)(C)C 962715617 QNLDHIQHGCRGBO-XZOQPEGZSA-N 429.492 3.589 0 1 IHAF CC1=C2C(=NC3=C([C@H]2c2ccoc2)[C@]2(CC(C)(C)C3)NCCc3nc4ccccn4c32)NN1 962989286 ZLJGHPZSMUDOIT-LVXARBLLSA-N 440.551 3.920 0 1 IHAF COc1cc(OC)c([C@]2(CCC(=O)O)c3ccc(F)cc3C[C@H]3CCCN32)cc1OC 963111511 OMJPLBSHEUDKBL-OSPHWJPCSA-N 429.488 3.980 0 1 IHAF CC(C)(O)[C@]12C[C@H](O)[C@@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 2356418534 LRLJCPANENGVFI-NNDHJLICSA-N 446.628 3.942 0 1 IHAF 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[C@@]32O)C1 2356678560 LBCHFNLTCYDMJC-AUTLNAQFSA-N 432.557 3.743 0 1 IHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080807 QHVAYXAYTVTECS-VMRPVKRXSA-N 433.911 3.524 0 1 IHAF COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(C(C)(C)C)cc2C1=O 13757433 NUZQPRQYMWOVKN-SFHVURJKSA-N 425.481 3.902 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@@H](CN)CCC4)C(=O)NC2=O)c2ccccc21 13861114 GTZDQDMUHJQKAS-MRXNPFEDSA-N 438.531 3.611 0 1 IHAF C[C@@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 13982698 XJQPUMGIUIXVMH-JUTIIYIPSA-N 428.356 3.589 0 1 IHAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@@H]1c1cccc(Br)c1 49037701 AGTUUZMFMGDKFY-CVEARBPZSA-N 446.732 3.886 0 1 IHAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 82180420 YKLHVTVXXNWQLN-JOCHJYFZSA-N 446.588 3.864 0 1 IHAF CCOc1cc(CCNc2nc(N3CCC(N4CCCC4)CC3)ncc2C)ccc1OC 82204372 JKJNFMILLRLART-UHFFFAOYSA-N 439.604 3.912 0 1 IHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)cnc2c1 144583605 HKYMRBDGDNAIPA-UHFFFAOYSA-N 430.537 3.602 0 1 IHAF CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1 169706617 SCWSOBPFXWGDSX-UHFFFAOYSA-N 443.559 3.816 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCOCC2)cc1Cl 201536198 QIIXECPHRZTFPA-UHFFFAOYSA-N 432.929 3.875 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cccc2ccccc12 299883391 RGRNYZGLBPMQFL-GRYUFTJMSA-N 431.536 3.885 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ncnc3[nH]2)C[C@@H](C)O1 586968350 NAZLRWNDPCEUPM-TXEJJXNPSA-N 441.948 3.855 0 1 IHAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1Cl 587065163 LMMSHZGPCDLBOT-UHFFFAOYSA-N 447.904 3.815 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@@H]2CCCO[C@@H]2C1(C)C 587240501 UYAJJLXNMWLXOM-FKWBGFQESA-N 441.454 3.878 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c3ccnc-3[nH]c(I)c1F)O2 587387956 XOHBWOPHOFASFY-GFCCVEGCSA-N 437.212 3.855 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cc(CN3CCOCC3)cc(OC)c1O)CC2=O 587473648 AUSKOWFFCZMUBG-OAQYLSRUSA-N 427.497 3.598 0 1 IHAF C[C@H]1CN(C[C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C[C@@H](C)O1 587657045 QYVOVSNKRZNNAV-HRCADAONSA-N 441.478 3.727 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)N=c3cc[nH]cc3)c(=O)c3ccccc23)c(O)c1 587666014 XFMAFLWLVLCWPW-UHFFFAOYSA-N 429.480 3.512 0 1 IHAF Cc1ccc([C@]2(CN3CCNCC3)NC3(CC3)Cc3ccc(Br)cc32)cc1 961747101 FZYXKPWXSFQTEV-QHCPKHFHSA-N 426.402 3.585 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C[C@@H]3C[C@H]3C(=O)C1(C)C)N(C(=O)c1ccccc1N)CC2 963154505 LDBCIQVUJJAQPX-HKJSJKENSA-N 434.536 3.815 0 1 IHAF CCOC(=O)C[C@]1(C(F)(F)F)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181660 HACGFMRLABADSQ-OTYXRUKQSA-N 433.732 3.669 0 1 IHAF Cc1c(O)ccc2c1[C@@H]([C@@](C)(CNC(=O)OC(C)(C)C)c1ccccc1)N[C@H](C(=O)O)C2 963489874 IKCMEDVUGXISDH-HMHJJOSWSA-N 440.540 3.823 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21NC(=N)N(Cc2ncc[nH]2)C1=O 1772596300 STOFMSLJHSQGFU-GMLZKYASSA-N 447.583 3.646 0 1 IHAF Oc1nc(N2CCC(F)(F)CC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1 1772643301 MOBPQWXZQMELMB-CYBMUJFWSA-N 446.527 3.858 0 1 IHAF CC(C)N1CCN(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1 1857574029 NRWBQSASRXHZRF-UHFFFAOYSA-N 436.556 3.706 0 1 IHAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)[C@H]3O 2356604052 OQECEDMGMJXABR-SRFGMDPCSA-N 442.552 3.908 0 1 IHAF COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCC(=O)O)c(C)c3C2)cc1 5396148 FKDGPOLMANDKRE-QFBILLFUSA-N 425.525 3.833 0 1 IHAF biogenic CCOC(=O)N[C@H]1CCC2=C[C@@H](OC)[C@@H](OC)C(OC)=C2c2ccc(SC)c(=O)cc21 27718531 JWXIPWUXQJTWND-YRISNDGFSA-N 447.553 3.677 0 1 IHAF COc1cccc2c1CNc1c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc1O2 28564774 YVHBZMAYDURZMQ-UHFFFAOYSA-N 441.451 3.989 0 1 IHAF CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951869 OYNIXDXAPYDRHC-UHFFFAOYSA-N 440.406 3.627 0 1 IHAF COC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348831 WBGWXADQTCLJPH-UHFFFAOYSA-N 434.452 3.977 0 1 IHAF CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC(O)CC1 40412548 HGMSNMCROLQLSN-UHFFFAOYSA-N 442.466 3.715 0 1 IHAF CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccccc3F)c2N)c1 64560420 AYTFFSQSGAUFDF-UHFFFAOYSA-N 447.474 3.623 0 1 IHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)CC3)ns2)n1 66112266 JUSQZYXEYZPLCG-UHFFFAOYSA-N 430.488 3.859 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(F)cc2)n1 82141730 VXTMDERNBWQBMF-UHFFFAOYSA-N 429.540 3.585 0 1 IHAF Cc1c[nH]c2ncnc(N3C[C@@H]4CC[C@@H](C3)N4C(=O)Nc3cccc(Br)c3)c12 101284520 ZYOHQBDYDFWQRU-HOTGVXAUSA-N 441.333 3.914 0 1 IHAF COc1ccc([C@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 101636066 AVTONHYDPSFOLQ-VGOFRKELSA-N 425.558 3.543 0 1 IHAF CCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144202557 ZWFWKDZMYPEQTA-UHFFFAOYSA-N 427.512 3.541 0 1 IHAF CCCCCC(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238773132 HTGDFPDURSGAEV-ODQPSZLDSA-N 430.585 3.974 0 1 IHAF COCc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261155891 PYJQEIWIODYCRH-HXUWFJFHSA-N 438.915 3.775 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2c(Cl)ccnc2[nH]1)c1ccc2c(c1)OCCO2 586950235 SFUYQWCNRGGRAE-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF COc1cc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2cn1 587140129 CCGIRFVCWUQRKI-OAHLLOKOSA-N 426.901 3.825 0 1 IHAF COC(=O)c1cccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169755 JSGLKYQMJGCKBI-LJQANCHMSA-N 439.468 3.557 0 1 IHAF COc1cc2c3c(c1)OC1(CC(C(=O)O)(c4cccc(Br)c4)C1)[C@@H](C2)C3=O 587420466 XBBFWIDOSZENJS-VUZGARFFSA-N 429.266 3.760 0 1 IHAF COC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517306 KQEABZGLRRAUJD-HOYKHHGWSA-N 429.513 3.842 0 1 IHAF COC(=O)[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)CN1C(=O)OC(C)(C)C 587519155 VMPVZKRKCWQTAG-UUOWRZLLSA-N 429.513 3.842 0 1 IHAF C[C@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579755 PBCIFPZEGLZUIS-ZJSXRUAMSA-N 433.416 3.870 0 1 IHAF CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1ccccc1 587653449 AFTCVXYAXGSOSZ-UHFFFAOYSA-N 425.901 3.761 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3cc(C(=O)O)ccn3)c(=O)c3ccccc23)c(O)c1 587666020 XGUCTRNTQFPFGY-UHFFFAOYSA-N 430.464 3.698 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3N)c(=O)c3ccccc23)c(O)c1 587666909 HUKVWFXHCLNCGW-UHFFFAOYSA-N 428.492 3.886 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842012 SUSGCUCQHLJPMO-BLVKFPJESA-N 441.366 3.636 0 1 IHAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NC3CCC3)cs2)C(C)C)cc(OC)c1OC 1772651240 VERUYKPTXMWWDV-SFHVURJKSA-N 447.557 3.578 0 1 IHAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 1857556636 WDDDSHYKJNGLJR-UHFFFAOYSA-N 435.476 3.829 0 1 IHAF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356338509 ZFTUVYVXVWUVOQ-KSAFMYEQSA-N 432.557 3.888 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1C[C@@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356874125 YSUMLQGSCCEALU-XMSQKQJNSA-N 447.535 3.650 0 1 IHAF CC1(C)C[C@H](NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 2486914 OTLJPHKFVSDVPW-QFIPXVFZSA-N 435.568 3.821 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3cccc(N)c3)c(F)c2)C(=O)O1 3955683 RAZKEQSYVIUMPT-UWHDLEFDSA-N 448.292 3.762 0 1 IHAF Cc1ccc(S(=O)(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2COC(=O)c2ccccc2)cc1 13862666 BTXHGQIJNKPGQA-XZOQPEGZSA-N 449.528 3.610 0 1 IHAF COc1cc(-c2c([C@@H]3OC(=O)[C@H](C)[C@@H]3C)cc3c(c2OC)OCO3)cc(OC)c1OC 15210926 YGJWBZGKXSGXHD-AVCJSFLBSA-N 430.453 3.987 0 1 IHAF biogenic CC(C)(C)C(=O)CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1cnccn1 43018561 RZYMAOWQPVRYPZ-UHFFFAOYSA-N 425.920 3.848 0 1 IHAF Cc1ccccc1COc1cc(NC(=O)Cc2ccncc2)ccc1N(C)S(C)(=O)=O 45287846 DBBCGBOZDXUXNP-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccc(F)cc2[nH]1 45298367 SWCUCLJSJIARIJ-QFIPXVFZSA-N 445.450 3.985 0 1 IHAF CCOC(=O)CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(F)cc2s1 82152281 PGSWAJPRAOTATG-UHFFFAOYSA-N 425.507 3.917 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1OC 82209312 XTRBJHHXMGFNHY-UPHDXETLSA-N 428.573 3.844 0 1 IHAF CNc1c(Br)cnc2[nH]c(-c3ccc(OCCCN4CCOCC4)cc3)nc12 84602248 WSBFFVQWZREUMG-UHFFFAOYSA-N 446.349 3.530 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)[C@H]1C[C@@H]1C)CC2 95556088 CLVDOAYACKFXOJ-OWQGQXMQSA-N 439.508 3.508 0 1 IHAF CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1 95590555 DIKKTLPJDURHSW-UHFFFAOYSA-N 446.639 3.929 0 1 IHAF Cc1ccccc1-c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CC1)O2 95702082 ODJYNVYNESCEEG-YDIMBITNSA-N 437.584 3.619 0 1 IHAF COc1cccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccccc2F)c1 95893910 HOUNTBOUHWREHQ-ISJGIBHGSA-N 432.495 3.824 0 1 IHAF CCCNC(=O)CNC(=O)[C@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199602 LOUAELYRYPKKDT-LBPRGKRZSA-N 426.300 3.590 0 1 IHAF O=C1N(c2ccccc2)c2ncnc(N3CCOCC3)c2[C@@H]2[C@@H](N3CCCC3)CCCCN12 103202505 JGCHAOOOILZSLC-UNMCSNQZSA-N 448.571 3.576 0 1 IHAF O=C1Nc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2CO1 144696268 ROCXEABZRCMOOU-LJQANCHMSA-N 433.468 3.666 0 1 IHAF CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 144947432 QCKPKLARKJPDIF-KTIHBUSBSA-N 439.600 3.926 0 1 IHAF CC(=O)N1Cc2c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C[C@@H]1C 168753245 CYGXFBFEWRVKSA-KRWDZBQOSA-N 442.519 3.596 0 1 IHAF Cn1cnc2ccc(-c3cccc(OC[C@H](O)CN4CCc5ccccc5C4=O)c3)cc21 219748147 BVLUGAKLHFTQFX-OAQYLSRUSA-N 427.504 3.679 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 255287673 ZRIGWQMDPBPSHA-OGABPSQMSA-N 448.644 3.880 0 1 IHAF COC(=O)c1ccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2c1OC 586980467 RQHWAWPEHCKTDX-UHFFFAOYSA-N 449.257 3.521 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175776 VVIXJISTGTZEOQ-KRWDZBQOSA-N 429.521 3.504 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587761607 QKLAMMIGUQQRHP-JEOXALJRSA-N 427.314 3.528 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587840710 MRBFKXPNARIVRK-BLVKFPJESA-N 441.366 3.636 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(c3ccccc3C(=O)c3ccc(N)c(N)c31)N(C)[C@H](C)C2 962617863 CHVONTJLQRXMCE-IYJVBRSBSA-N 429.520 3.581 0 1 IHAF Cc1cc2c(cc1O)[C@@H](c1cccc(OCCCN3CCC[C@@H](C)C3)c1)N[C@H](C(=O)O)C2 963490479 KENYKUUFCNCNCH-WSNNEZGNSA-N 438.568 3.890 0 1 IHAF CC[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)OC)[C@@H]21 2356414918 VMFMWORUCARLEW-DOTVGGHDSA-N 436.589 3.804 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]34CO[C@H]2[C@H]41 2356495924 LEVFOQZSXJAMIP-CKOBMMNXSA-N 426.509 3.968 0 1 IHAF COC(=O)CCC=C[C@@H](O)[C@H](O)CCCCCC=C(Br)Br 2356670209 FFPKKWNJQCYPHB-CHWSQXEVSA-N 428.161 3.799 0 1 IHAF CCOC(=O)C1CCN(C(=O)c2sc3ncnc(N4CCC(C)CC4)c3c2C)CC1 2924497 RHEHVZPCDMTLJL-UHFFFAOYSA-N 430.574 3.651 0 3 IHAF COc1cccc(-n2c(SCC(=O)N3CCCC3)nc3c([nH]c4ccccc43)c2=O)c1 13776826 BMWKIYVPYCJFPL-UHFFFAOYSA-N 434.521 3.590 0 3 IHAF CCN1CCN(CC(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1 22932966 MUGLHSFGXZFMER-JOCHJYFZSA-N 435.568 3.538 0 3 IHAF O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)NCc1ccc2c(c1)OCO2 3063318 NIPRKSHTMARYFG-UHFFFAOYSA-N 436.895 3.703 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@@H](C)CN(C)C 4212208 PFOQUVBCDAJBSW-NDXORKPFSA-N 449.592 3.793 0 1 IHAF Cn1cc(C(=O)NOCC2CC2)c(Nc2ccc(Br)cc2F)c(Cl)c1=O 13679330 NYYZLJCJRMMYJA-UHFFFAOYSA-N 444.688 3.755 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(C(C)=O)cc2)[C@H]1Oc1ccc(C(=O)O)cc1 27208276 IMZHWOPYRVEOPB-QFIPXVFZSA-N 438.480 3.851 0 1 IHAF CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccccc1 27741774 RAXORLADPHQMFS-JYFHCDHNSA-N 426.560 3.989 0 1 IHAF COc1cc2cc(C(=O)Nc3cc(N)c4ccccc4c3CCO)[nH]c2c(OC)c1OC 28521016 ZGHASTJVQVRPHZ-UHFFFAOYSA-N 435.480 3.716 0 1 IHAF CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccc(F)cc1 28572759 DWALNXLYECCVGN-LJQANCHMSA-N 443.500 3.608 0 1 IHAF O=P(O)(O)C(O)(Cc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)(O)O 35049986 LCGQOLJUEOSVFW-UHFFFAOYSA-N 434.321 3.565 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 36093285 RXBAZUHMGOEBGO-LNJLGMPSSA-N 429.273 3.829 0 1 IHAF COc1cc(CCN2c3ccccc3OS(=O)(=O)c3cccnc32)cc(OC)c1OC 40916946 UXJYSMKJIVMTNJ-UHFFFAOYSA-N 442.493 3.569 0 1 IHAF COc1ccc([C@H](C(=O)NC(C)(C)C)n2c(-c3ccc(=O)[nH]c3)nc3ccccc32)cc1 95598964 XCGOUADWCOXJLQ-JOCHJYFZSA-N 430.508 3.904 0 1 IHAF COc1ccc2[nH]c([S@@](=O)Cc3nc(OC)c4c5c(sc4n3)CCCC5)nc2c1 98085725 OXCDKRDHINXDTH-GDLZYMKVSA-N 428.539 3.771 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccccc3F)[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]32)cc1 100807379 CFXKFDBVNRLNNP-RJGXRXQPSA-N 443.478 3.702 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@@H](Cc1ccccc1F)S2 169291083 GJOKBHBAUQVYFQ-LAUBAEHRSA-N 427.545 3.695 0 1 IHAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(F)cc2)cc1C#N 200525323 RBEZCVPCKGYRNI-UHFFFAOYSA-N 437.475 3.576 0 1 IHAF Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Oc2ccc(Cl)cc2C(F)(F)F)CC1 207239193 HCVXGWGKJCDLHW-UHFFFAOYSA-N 437.871 3.931 0 1 IHAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(C)cc2)[C@]12C(=O)Nc1ccc(Br)cc12 473151245 OMIOGQYPOPYCAL-LZJOCLMNSA-N 428.282 3.639 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@H]3[C@H]1C[C@@H](C)O[C@@]1(C[C@@H]1CCC(=O)O1)O2 474610003 ZALCZOUYJXZXGH-GHURNGFQSA-N 440.448 3.683 0 1 IHAF CCOC(=O)c1ccc2nc([C@@H](N)c3cc(OC)c(OC)cc3Br)[nH]c2c1 586975599 NTTNUFXIZITZFS-KRWDZBQOSA-N 434.290 3.567 0 1 IHAF Brc1c[nH]c2nc(/C=C\c3cccc(I)c3)nc-2n1 587184702 UPQJSHKQQWREPM-PLNGDYQASA-N 427.043 3.842 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587370094 BOHWWZFQZPAUAX-NRFANRHFSA-N 446.297 3.723 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(I)nc3c1OCCC3)O2 587387529 UCXKCPILPGXUQT-HNNXBMFYSA-N 436.249 3.608 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)CCC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569733 HAJFEDYLFZFQBI-QUCCMNQESA-N 441.480 3.987 0 1 IHAF CCOC(=O)c1ccnc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1 963191088 XMOMVSXVHZUCTC-HZPDHXFCSA-N 428.794 3.619 0 1 IHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2c(F)cccc2Cl)C1 1772580216 NKFOMDNYZSEPSP-GFCCVEGCSA-N 447.898 3.500 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1ccc2cccnc2c1)C[C@H](NC[C@H]1CCOC1)CC3 1772656131 CWFFDBZYGWYDTG-IEBWSBKVSA-N 446.576 3.538 0 1 IHAF CCCCN1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)cc(F)c2F)CC1 1857629888 JRXMRVYIFBOVPU-UHFFFAOYSA-N 440.494 3.762 0 1 IHAF CCN1CCN(CCCNc2ccc(Oc3nc4ccccc4c4nncn34)cc2)CC1 1911586668 MIGHANUESSBMSI-UHFFFAOYSA-N 431.544 3.509 0 1 IHAF CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCC(=O)Nc1ccccn1 13501332 RQLJZMDCQSAXGS-UHFFFAOYSA-N 436.556 3.845 0 3 IHAF CC1(C)C[C@@H](NCc2ccccc2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 2486913 OTLJPHKFVSDVPW-JOCHJYFZSA-N 435.568 3.821 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4043553 XHGVZWXAKJBODT-FPOVZHCZSA-N 433.911 3.790 0 1 IHAF O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 5396397 JFAHCUYZALQQEY-LJQANCHMSA-N 438.553 3.536 0 1 IHAF biogenic O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cccc(F)c1 12604787 VBLOKSREIFHVCJ-RXVVDRJESA-N 449.507 3.910 0 1 IHAF biogenic CNCCNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1 45189540 CSPDXERJCHGZEB-AZUAARDMSA-N 431.367 3.722 0 1 IHAF COc1ccc(OC)c(CCNc2cc(-c3ccc(OC)c(OC)c3OC)ncn2)c1 82161711 JOBUYVBKXWROTI-UHFFFAOYSA-N 425.485 3.841 0 1 IHAF COc1ccccc1CNc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12 96169887 IVIRENTUOCBACV-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF O=C(NCc1ccccc1)c1c(-c2ccccc2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-] 101909293 JWPJWGYGSBPKMR-UHFFFAOYSA-N 439.393 3.722 0 1 IHAF CCOc1ccc(NC(=O)c2ccc(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(N)c2)cc1 102647551 JPCOWQJOPHVNBS-HKUYNNGSSA-N 444.535 3.705 0 1 IHAF CCOc1ccc(-n2c(S[C@H](CC)C(=O)N(CC)CC)nc3nnc(C)c-3c2N)cc1 103623525 KCMMJGOISOOLFD-QGZVFWFLSA-N 442.589 3.796 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](N1CCC1)CC2 143220033 ZXTACDMTFOPNEB-LOSJGSFVSA-N 442.625 3.742 0 1 IHAF Cc1cncc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)n1 226002003 RRLPBQKISGLNMQ-NSHDSACASA-N 436.825 3.797 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cc(Cl)ccc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424175 XRJSLQODSHXSIL-SZNDQCEHSA-N 435.259 3.777 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581840 JFIBYSCPJCJOAM-HIXPLRPKSA-N 443.455 3.787 0 1 IHAF Cc1c(Br)cnn1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656275 FCOYRFGYJLMFRF-UHFFFAOYSA-N 441.260 3.810 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(N2CCOCC2)nc1 587866485 LIHNQFOWGCQQOL-UHFFFAOYSA-N 446.429 3.888 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)n3nc4cc3Oc3ccc(F)cc3-4)C2)cc1 587874722 AWUZBMQUKUVESE-HNNXBMFYSA-N 441.484 3.844 0 1 IHAF COCc1nnc(N2CCC(c3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1 1857550585 ACLPYDOXRSTFKG-UHFFFAOYSA-N 431.899 3.994 0 1 IHAF Fc1ccc(F)c(CN2CCN(c3nc4cncc(Cl)c4nc3NC3CC3)CC2)c1 1857569499 PIMZPMXZNRVAEI-UHFFFAOYSA-N 430.890 3.853 0 1 IHAF COc1ccc(N(Cc2cccnc2)C(=S)NCCCn2cncc2C)cc1OC 1857570888 SSEBSVXGSUTUIW-UHFFFAOYSA-N 425.558 3.575 0 1 IHAF CC(=O)NCCN(CC1CCCCC1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2 1857603263 BIPJSWDGVJGWPM-UHFFFAOYSA-N 444.963 3.792 0 1 IHAF CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc5c(ccn5C)c4)cnc3cn2)cc1 1857618006 GTLPLXPOZNEHRE-UHFFFAOYSA-N 438.535 3.846 0 1 IHAF COCCNC(=O)c1ccc2c(c1)C(=C(c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2 1857624533 NAHZLQDLUYGRTF-UHFFFAOYSA-N 438.487 3.850 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@H](CC)[C]1C=CN(C)C=C1C(=O)O 2356305629 RXWMVSOCQYQEJU-GCHBFLMBSA-N 436.569 3.840 0 1 IHAF CC(C)C(=O)[C@H]1C[C@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 2356566646 OOPLZEWRAYHKSF-YMPRLEONSA-N 446.628 3.785 0 1 IHAF COCCCN1CC(=O)N2[C@@H](c3cccc(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032651 HYNAKTWHUFITMM-OFNKIYASSA-N 437.927 3.543 0 1 IHAF biogenic OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cccc(F)c3F)CC2)CC1 22926671 FBOJJARAXFVZLD-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 22941444 WSHBIOWJEQBSLU-QGZVFWFLSA-N 433.474 3.681 0 1 IHAF Fc1ccc([C@H]2C[C@@H](N3CCN(CCN4CCN=C4S)CC3)c3cc(F)ccc32)cc1 26376457 HLRUIZCWWSCWOZ-FYYLOGMGSA-N 442.579 3.761 0 1 IHAF COc1cccc2c1OC[C@H](Cc1ccc(O)cc1)N(S(=O)(=O)c1ccc(C)cc1)C2 45350457 BIACPJLJNBZSGU-FQEVSTJZSA-N 439.533 3.904 0 1 IHAF CS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 66102143 QAJWJDHDAREANU-QFIPXVFZSA-N 427.909 3.593 0 1 IHAF CNC(=O)c1cc2ccc(CCNC(=O)Nc3cc(Cl)c(C)cc3OC)cc2cn1 71329664 RUCAYMANUFVFBR-UHFFFAOYSA-N 426.904 3.929 0 1 IHAF CN(C)CCCCOC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081649 SDSWDJQVEICEDV-KRWDZBQOSA-N 430.574 3.624 0 1 IHAF COc1cccc(CCNc2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)c1 82119779 VBDFAPXZFBRYRS-GOSISDBHSA-N 438.528 3.901 0 1 IHAF C[C@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211403 JXXFPFWOAZCLSY-LBPRGKRZSA-N 447.322 3.669 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 100056975 ZPUMGYOKBMEWHV-KHCICDEESA-N 447.560 3.806 0 1 IHAF CCOc1cccc2c1S(=O)(=O)N=C2C1=C(O)[C@H](C(C)C)N(CCC(C)(C)C)C1=O 100424981 LFECLLWQHLEDHY-SFHVURJKSA-N 434.558 3.692 0 1 IHAF O=C(c1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2)N1CCOCC1 100620861 PTYADGABOALWNI-ZCYQVOJMSA-N 443.547 3.752 0 1 IHAF COc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccccc3C(C)(C)C)CC2)c1 103254616 QCYNWQMGNAOLAL-NRFANRHFSA-N 442.600 3.571 0 1 IHAF Cc1ccc(CN2CCC[C@@H](NC(=O)N3CCc4[nH]nc(-c5ccncc5)c4C3)C2)s1 145849936 VAKZSRQOWPIDPH-GOSISDBHSA-N 436.585 3.574 0 1 IHAF CCOC(=O)c1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@@H]2c2ccccc2OC)cc1 169694810 XKHNTZZCAORYMH-PMACEKPBSA-N 437.492 3.760 0 1 IHAF O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@]12CC[C@H](O)[C@@H](OCC(F)(F)F)C2 169702049 PPWLUVUZMIXMJC-DZKIICNBSA-N 427.341 3.801 0 1 IHAF CC(C)Oc1ccc(Nc2nc(=O)n(C(C)C)c(=O)n2Cc2ccc(Cl)cc2)cn1 200516416 ADLQECFGSXQFRO-UHFFFAOYSA-N 429.908 3.613 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 216198285 ZGBCYVXZLVHZHE-UHFFFAOYSA-N 444.956 3.611 0 1 IHAF O=c1n(Cc2nc3cc(C(F)(F)F)ccn3c2CCCCO)c2cnccc2n1C1CC1 299850155 AWHUQOPDWIQCNV-UHFFFAOYSA-N 445.445 3.563 0 1 IHAF COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccc(O)cc3)N2)cc1OC 299862368 JNUHWSJIYJFHIX-SFHVURJKSA-N 442.475 3.533 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(N2CCC(CO)CC2)nc2ccc(OC)cc12 299865030 SLQATEZWVYPFSB-DLJTVJQZSA-N 439.600 3.606 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2c1 587163246 JNEOYTMNJXCWKY-UHFFFAOYSA-N 438.484 3.872 0 1 IHAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2C[C@H]1C(=O)O 587519001 SRKIKPURYXKEEF-NRBNPPADSA-N 427.497 3.611 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc2cnc(Br)cn12 587545347 QZJNOESSCFCZLJ-PXNSSMCTSA-N 438.237 3.900 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](O)SCC(=O)O)N1 587848767 XULJCQNGKFDTBA-RIPJAXHCSA-N 440.334 3.502 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cnn(-c3cccc(Cl)c3)n2)N1 962629040 GOLJCUJKFWFHRS-RDJZCZTQSA-N 438.793 3.508 0 1 IHAF O=C1c2c[nH]c3nccc-3c2N([C@H]2CC[C@H](CNCC(F)(F)F)CC2)CN1CC1CC1 1772636115 PHECSRDWGGZDIV-KOMQPUFPSA-N 435.494 3.855 0 1 IHAF C/C=C/C(=O)N1CCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1 1772639969 GSVXZJJTDVLCPA-QHHAFSJGSA-N 441.491 3.681 0 1 IHAF COc1cc2nc(C)[nH]c(=N[C@H](C)c3cccc(C)c3)c2cc1O[C@H]1CCN(C(C)=O)C1 1857573506 HLMVRXZLQMUHAI-UZLBHIALSA-N 434.540 3.850 0 1 IHAF C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1 1857760611 LOGCDVOTLLOBOP-XTYRZJRCSA-N 448.556 3.538 0 1 IHAF CCOC(=O)C1=C(COc2ccccc2)NC(=O)N[C@H]1c1ccc(Br)cc1 13125914 IWJAWQYNUMDGAF-SFHVURJKSA-N 431.286 3.699 0 3 IHAF COc1cccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)c1 13450717 NBEZWPLKNBMAIM-RBBKRZOGSA-N 430.932 3.515 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)c1C 13782427 BACQXHYPRKBLQD-UHFFFAOYSA-N 434.539 3.941 0 1 IHAF COc1ccc(CCNC(=O)[C@@H](C)NC(=O)c2cc3c([nH]c4ccccc43)c(C)n2)cc1 15959495 ZYDDHXVZLSGMMM-MRXNPFEDSA-N 430.508 3.510 0 1 IHAF biogenic CC1(C)[C@@H](O)c2ccccc2O[C@@H]1N1CCN([C@H]2Oc3ccccc3[C@@H](O)C2(C)C)CC1 22038705 ZSJUBUVTEVETSJ-KIHHCIJBSA-N 438.568 3.561 0 1 IHAF CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCc1ccccc1 28331779 FTYRQZBZISFULX-OREGWCPLSA-N 431.580 3.506 0 1 IHAF Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2nc(N)[nH]c(=O)c2c1 40428918 IYRDUJFPWHTSKA-UHFFFAOYSA-N 440.507 3.728 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 45256433 CQEQWCFWGUVTQH-YJBOKZPZSA-N 434.565 3.625 0 1 IHAF CC[C@@H]1Cn2c(c(NCc3ccc(O)cc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207290 LBPPCCNYNXIQJQ-HXUWFJFHSA-N 442.519 3.733 0 1 IHAF O=C(N[C@@H]1C[C@H](O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95583664 XVLGMXJEFBHNKQ-GGAORHGYSA-N 429.451 3.561 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C)CC1 95663940 RFBNFQOGRBGJJB-OAQYLSRUSA-N 425.573 3.596 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2 95709264 HWMHPCBKMVFHMO-DTMUQXLISA-N 441.547 3.606 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H](CO)N3C)cc1 95878150 NELNRVBWIKXZCX-RWUBSVTLSA-N 443.547 3.700 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95893807 JDQILRLTRPMRRJ-BHDDXSALSA-N 448.910 3.756 0 1 IHAF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)cc1 103197442 WNUCTOGEMORFBZ-UHFFFAOYSA-N 440.321 3.558 0 1 IHAF N[C@H]1C[C@@H](F)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 142880858 KYPWRLVQGWQNEA-KGLIPLIRSA-N 439.445 3.689 0 1 IHAF NC(=O)Cc1ccc(S(=O)(=O)c2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1 143697025 ADVRVWAAZIHFNK-UHFFFAOYSA-N 426.925 3.751 0 1 IHAF O=[S@](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961970 ZWPRSDXWNQKONU-MUUNZHRXSA-N 426.519 3.848 0 1 IHAF COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587065746 YGBCBQOIERMHOY-UHFFFAOYSA-N 448.806 3.910 0 1 IHAF Cc1c(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)nnn1Cc1ccc(Cl)cc1 587073085 ASSMCFJZSMUKDP-UHFFFAOYSA-N 446.902 3.891 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)O2 587409574 MOQOCYXMRVQGKG-QHCPKHFHSA-N 428.554 3.878 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587840146 JTEBFYBFKORHHJ-ADLMAVQZSA-N 427.339 3.757 0 1 IHAF CN1CC[C@@H](N(C)C(=O)[C@@H]2CCCN(c3ncnc4scc(-c5ccccc5)c34)C2)C1 653763870 OTZFLRLLDVAZQU-RTBURBONSA-N 435.597 3.737 0 1 IHAF C[C@H]1C[C@@H](NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)C[C@@H](C)O1 1772584020 BRJAWIYNPRGYQR-VIKVFOODSA-N 448.926 3.528 0 1 IHAF Nc1cc(N2CCC(c3nc(-c4cccc(F)c4)cn3CCN3CCCC3)CC2)ncn1 1772599088 LSTZFFWLDDGGRX-UHFFFAOYSA-N 435.551 3.541 0 1 IHAF O=C(S[C@@H]1CC[C@]2(SC(=O)c3ccc(F)cc3)C(=O)NC(=O)[C@H]12)c1ccc(F)cc1 1772602383 BCAKDGBIZHTRBW-VWKPWSFCSA-N 447.484 3.586 0 1 IHAF O=C(NCc1cccc(Cl)c1)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 1857605475 VQHNGGBAMKOMGN-UHFFFAOYSA-N 445.306 3.775 0 1 IHAF O=C(NCc1ccc(F)c(F)c1)c1csc(N2CCN(CCc3ccccc3)C2=O)n1 205208928 MLSSHDZDBRIFGR-UHFFFAOYSA-N 442.491 3.836 0 3 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1c1ccc(I)cc1 1168247 CZRDQBBLDAMQSC-NWCRWOLESA-N 427.238 3.712 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c1 4208870 ZEYAGDBXDDJDJM-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4ccc5nonc5c4)CC3)cc2)n1 12458725 UKJKPRICJRXCNT-UHFFFAOYSA-N 430.512 3.876 0 1 IHAF COC(=O)CN1C(=O)C2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc21 28527326 DCWFNQNFMSENOI-UHFFFAOYSA-N 432.442 3.759 0 1 IHAF CC(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1 43066871 OSYLNBLYJPTPGS-UHFFFAOYSA-N 428.920 3.999 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172687 HQGXSMOEPQAETH-IEBWSBKVSA-N 433.618 3.804 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172689 HQGXSMOEPQAETH-MJGOQNOKSA-N 433.618 3.804 0 1 IHAF CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2NC(=O)c2ccccn2)C1(C)C)c1ccccc1 84712798 DDZMUAKMLZHEEB-LJQANCHMSA-N 448.527 3.547 0 1 IHAF OC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95874683 ORMVNUUTXAJIFU-CYXNTTPDSA-N 432.543 3.707 0 1 IHAF COc1ccc(Oc2nc(NC[C@@H]3CC[C@@H]4C[C@@H]3C4(C)C)nc(N(C)CCO)n2)cc1 104927815 SUNZWPVQTKGHEN-FCEWJHQRSA-N 427.549 3.585 0 1 IHAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(N)c(N)c2)CC1 118199257 RSSIEQWUFVKNSZ-AWEZNQCLSA-N 435.494 3.921 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CN(CCC(=O)O)CCO4)no2)cc1C#N 140000247 AGTGVLAOPNEXOS-UHFFFAOYSA-N 448.479 3.732 0 1 IHAF O=C(NCc1ccccc1)N1CCC(c2nc(CCN3CCc4ccccc4C3)no2)CC1 299832867 XBNHZIICPTXBTK-UHFFFAOYSA-N 445.567 3.760 0 1 IHAF COc1cccc([C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(S(N)(=O)=O)cc2)c1 299868679 SDAWSOMZMUZZGM-UPVQGACJSA-N 433.533 3.871 0 1 IHAF O=S(=O)(c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)C(F)(F)F 587041757 PGIBGSJZHNJGHY-CVEARBPZSA-N 427.473 3.803 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3c(C(=O)OC)ccnc3[nH]2)c1 587050416 NKOBRCIVQOXPOU-BQYQJAHWSA-N 441.875 3.788 0 1 IHAF COc1ccc2nc([C@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c2n1 587141769 WQFBFXXHSRBGRX-HNNXBMFYSA-N 426.901 3.825 0 1 IHAF Ic1ccc(-c2nc3cnccc3[nH]2)cc1I 587179290 UEEXNBPOKKWOCA-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF CCOC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@@H](OC)C1 587343244 JBRGGHFTLQKVLV-JTAQYXEDSA-N 429.444 3.506 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CC[C@H](NC(=O)OC(C)(C)C)C/C1=C/N(C)C)[C@@H](C2)C3=O 587431536 GVJLWRDTSVBKEG-XOYSOEELSA-N 428.529 3.704 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)CC2=O 587463113 UEPPENIVZNXGMK-HSZRJFAPSA-N 445.899 3.840 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O[C@@H](C)C(=O)O 587590742 AKPNHFREMLVRRY-MXMTWJBOSA-N 436.416 3.956 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccccc2NC=O)N1 587741130 GAVKHGQNUFWOSC-ODXCJYRJSA-N 435.293 3.799 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587839334 GLFKVGPUGQDBAR-PWJLMRLQSA-N 433.730 3.513 0 1 IHAF COCOCC[C@@H](NC(=O)OC(C)(C)C)[C@]1(CF)NCCc2c(OC)ccc(Cl)c21 963256491 CPQJTSDKYGAGOL-UTKZUKDTSA-N 446.947 3.563 0 1 IHAF CC(C)(C)c1cc(C(=O)Nc2ccccc2C(=O)NCCNC(=N)N)cc(C(C)(C)C)c1 1772611573 GTMWXJUGZAIKEG-UHFFFAOYSA-N 437.588 3.747 0 1 IHAF CN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cccnc1 1772617541 FDKVHGIHVHHZAB-UHFFFAOYSA-N 432.402 3.723 0 1 IHAF COc1ccccc1-c1n[nH]c(=Nc2ccc(CC(N)=O)cc2C(F)(F)F)c2c1CCC2 1857596514 TUMNRFFXSPDYTK-UHFFFAOYSA-N 442.441 3.853 0 1 IHAF COc1ccccc1N1CCN(C(=O)c2onc(-c3ccc(F)cc3)c2[C@@H](C)O)CC1 2356311046 DBMUKKJKUZVRQC-OAHLLOKOSA-N 425.460 3.505 0 1 IHAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322452 GJKDZISWKZDZMC-QKNQBKEWSA-N 432.528 3.749 0 1 IHAF COc1ccc(C(=O)[C@@H]2CCCN(C(=O)c3cccc(N4CCCC4=O)c3)C2)cc1OC 11873232 OOMFKEQEHNLCEF-LJQANCHMSA-N 436.508 3.566 0 3 IHAF C[C@@H](C(=O)NCCC1=CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2111898 IOOXBFGGMOBHSU-IVCQMTBJSA-N 434.540 3.599 0 1 IHAF biogenic Cc1c(C(=O)NCc2ccco2)sc2ncnc(N3CCN(c4ccccc4)CC3)c12 2931399 NNTOMSZAGSMYBI-UHFFFAOYSA-N 433.537 3.849 0 1 IHAF CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 13139508 URUDGDDQSSVEET-ABFRBSLYSA-N 447.484 3.856 0 1 IHAF NCCc1nc(CN2CCN(C(=O)c3cccc4ccccc34)Cc3ccccc32)c[nH]1 13803041 KLRJPCZZJFJRCO-UHFFFAOYSA-N 425.536 3.727 0 1 IHAF CCCc1c(COc2ccc(C(=O)CCCc3nnn[nH]3)c(O)c2)ccc(C(C)=O)c1O 13824176 FAOQGOGAVCYLDQ-UHFFFAOYSA-N 438.484 3.551 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181225 CTVXXXLPYWOUHW-LJQANCHMSA-N 434.544 3.658 0 1 IHAF Cc1cccc(-c2nc(NCc3cccc(C(N)=O)c3)sc2-c2ccc3ncnn3c2)n1 84733222 RWKUOBJGDXCOKM-UHFFFAOYSA-N 441.520 3.934 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@H]1CO 95878122 XYEQKLCFBNFNNF-NZJKTDFXSA-N 431.511 3.831 0 1 IHAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3ccccc3F)cc12 146683049 WRHGNOBRJVLDQS-INIZCTEOSA-N 435.411 3.584 0 1 IHAF CC(C)n1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)cn1 221624748 GFEZVIMLGYOWCZ-HXUWFJFHSA-N 447.461 3.541 0 1 IHAF COc1ccc2c(c1)C[C@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@@H]3C/C(=C\CCCC(=O)O)C[C@H]31)C2 253633743 NMXQLCMPKWCJFM-DMJYURHTSA-N 426.553 3.915 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(F)cc5[nH]4)nc3n2)cn1 587127947 DKJWXBHNHQYNHR-UHFFFAOYSA-N 426.406 3.746 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(Cl)nc5[nH]4)nc3n2)cn1 587129250 VPJYXKBDTJUOJK-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587415020 XTKKYCQUCXOFMY-DQEYMECFSA-N 447.443 3.718 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587607046 GWNIDBMRSDCVGQ-VECZAPSQSA-N 436.460 3.509 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587667503 MNWGFKGOGJHDKC-UHFFFAOYSA-N 445.523 3.769 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587772166 XXDAZNXSBSUZIP-DMZKTXOQSA-N 448.380 3.929 0 1 IHAF CCn1cc(C(=O)C[C@]2(C(F)(F)F)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962729871 KIPFBUOGVGRICQ-PBHICJAKSA-N 433.352 3.579 0 1 IHAF CC(C)CC(=O)Nc1ccc2c(c1)/C(=C/Nc1cccc(N3CCN(C)CC3)c1)C(=O)N2 1772619972 SLIJKDRRYSRKMO-JWGURIENSA-N 433.556 3.828 0 1 IHAF O[C@@](CN[C@H]1CC[C@@H](c2nnn3cnc4[nH]ccc4c23)CC1)(c1ccccc1)C(F)(F)F 1772637806 HDZJLIXRQMYVBN-PXARDIRTSA-N 444.461 3.672 0 1 IHAF Nc1c2c(nc3c1[C@@H](c1ccccc1Cl)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857753551 JLGSTYJZLURPGJ-OAQYLSRUSA-N 430.895 3.613 0 1 IHAF CC[C@@H](N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@H](CC)C(F)(F)F)[nH]1)C(F)(F)F 1857771347 SDUBFPITPDQUSW-NXEZZACHSA-N 442.795 3.936 0 1 IHAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]2(C)[C@H]1O)C(C)(C)O3 2356370233 NUUYNQBWBWOTRO-PRUZJUKGSA-N 442.552 3.908 0 1 IHAF COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 23181768 DQIPAQIQIVTNGC-WZONZLPQSA-N 436.581 3.834 0 3 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61898699 BMUCTNONJUIMRJ-IBGZPJMESA-N 449.482 3.698 0 3 IHAF O=C(OCc1ccncc1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 593365 LIXPPXSXJKCWIR-HSZRJFAPSA-N 441.443 3.894 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040655 IJBWTHCAEIKGDB-XDCJIHQESA-N 446.954 3.703 0 1 IHAF CCOC(=O)[C@H](C)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1 6547731 AWFNZUAPWLOALW-AWEZNQCLSA-N 426.538 3.771 0 1 IHAF COc1cccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@H]2c2cccc(OC)c2)c1 26669800 CIAMRVGNZFGZKD-VXKWHMMOSA-N 444.578 3.552 0 1 IHAF N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 28827014 OKHUDYOUNFDWEI-SFTDATJTSA-N 440.440 3.579 0 1 IHAF Cc1n[nH]c2cnc(-c3cncc(OC[C@@H](N)Cc4cccc5c4OC(F)(F)O5)c3)cc12 45300556 QUGUUYWYPWEQSA-HNNXBMFYSA-N 439.422 3.599 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)N[C@@H]1CCCc2ccccc21 45334382 IVKFBGNLUYZKLZ-BMGDILEWSA-N 426.586 3.693 0 1 IHAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1 82081968 BTMKQHKCUUVBIE-OAQYLSRUSA-N 439.512 3.831 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085481 XBBYWRBKVUKMBX-QGZVFWFLSA-N 435.977 3.952 0 1 IHAF CC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 96921494 QLQLORIKPVOZBI-NRFANRHFSA-N 427.570 3.705 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2cccn2c1 98208250 HRYUEDONVSHEJS-UHFFFAOYSA-N 426.444 3.980 0 1 IHAF in-vitro COc1cc([C@](C)(O)c2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 100618844 ZBVVNDISBWHLSA-KNYXRDEQSA-N 444.535 3.871 0 1 IHAF NC(=O)c1cc([C@H](O)CO)cc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1 114602367 ZTWSEFAVKLPMFW-LJQANCHMSA-N 434.370 3.564 0 1 IHAF Cc1ccc(N2CCc3ncnc(N[C@H](CO)c4ccc(C(F)(F)F)cc4)c3C2)nc1 114996126 XTUGYSDHPHABIN-LJQANCHMSA-N 429.446 3.907 0 1 IHAF C[C@@H](Oc1cc(-c2ccc(CN3CCOCC3)cc2)cc2ncccc12)[C@H]1CNC(=O)C1 147812212 CZLZMKRXCHJXII-XMSQKQJNSA-N 431.536 3.637 0 1 IHAF COCc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695748 ZCAWJZZMAJUESN-RTWAWAEBSA-N 447.491 3.690 0 1 IHAF NCC[C@@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 207253996 RVDVNYIESZTRRB-QGZVFWFLSA-N 445.441 3.846 0 1 IHAF O=c1nc(OC[C@@H]2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2 209698096 VSDJYYXAMOMJIM-QFIPXVFZSA-N 448.519 3.620 0 1 IHAF CCn1c(NC(C)C)nc2c([C@@H]3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O 231225898 OSIAQFSEAYCSKV-OAHLLOKOSA-N 425.558 3.631 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)N2CC[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c1 261118419 JCYBCKCBKJIKFC-IRLDBZIGSA-N 434.565 3.660 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1cc3cc(CCO)oc3cc1[C@@H](NC(C)=O)CC2 299871079 XRMAHSBOSNZCKP-IBGZPJMESA-N 425.481 3.784 0 1 IHAF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(=O)(=O)O)cc4[nH]3)ccc12 586919129 VIXUSQDSYZXRHH-UHFFFAOYSA-N 428.466 3.838 0 1 IHAF O=S(=O)(NCCc1nc2ccc(SC(F)(F)F)cc2[nH]1)c1ccc(Cl)nc1 586942416 KKROJKAKDOTFJY-UHFFFAOYSA-N 436.868 3.744 0 1 IHAF O=C(Nc1nc(Cc2nc3cc(Br)cnc3[nH]2)cs1)c1cccc(O)c1 587019209 HLBFWKWGPLGQFY-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1Br)[C@@H](C2)C3=O 587414722 WUKZUQAEVLAFBQ-KPZWWZAWSA-N 435.270 3.972 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584772 AXFCMVKISKKERI-KOSHJBKYSA-N 439.464 3.502 0 1 IHAF C/C=C\C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745464 FSCKNJANMHELFM-NLHBIXHBSA-N 437.353 3.873 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587755645 IMZCUNPUVJRSMN-GTJPDFRWSA-N 446.320 3.816 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762118 XFVGHYWPBPUZOW-YEJXKQKISA-N 444.304 3.831 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798928 QBMBGEJVCNFSIJ-WVSMJXTDSA-N 444.341 3.860 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](O)SCC(=O)O)N1 587842790 GNEMEUSITAASAN-CXWAGAITSA-N 440.334 3.502 0 1 IHAF C[C@@H]1CCc2cc(C(=O)N(C)CCc3ccccn3)ccc2N1C(=O)c1ccc(O)cc1O 653683848 DTLSNWXWIAFKCH-QGZVFWFLSA-N 445.519 3.789 0 1 IHAF COc1ccc(OC(F)F)c([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962626981 DXPQLDYTJSBSGR-BLLLJJGKSA-N 433.329 3.884 0 1 IHAF CC(=O)Oc1ccccc1[C@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962892968 HTTWNFFFHCEOAX-GBXCKJPGSA-N 441.405 3.920 0 1 IHAF COc1cc(OC)cc([C@@]2(c3ccc(C4OCCO4)s3)NCCc3ccc(O)cc32)c1 963343371 UUNYIWYUACUMIT-XMMPIXPASA-N 439.533 3.954 0 1 IHAF CC(=O)NCCCNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772647775 MTCDGJCVGGIGOA-UHFFFAOYSA-N 432.402 3.697 0 1 IHAF C[C@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)[nH]c(=NCCN)nc21)c1ccccc1 1857771899 YPVYLNANXKPTGX-CQSZACIVSA-N 437.935 3.525 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@H](C=Cc1csc(-c2csc([C@H](C)CO)n2)n1)OC 2356498950 NNHQJGYIKGOYDM-IOASZLSFSA-N 438.571 3.730 0 1 IHAF CC(C)C(=O)[C@@H]1C[C@@H](C)[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 2356566644 OOPLZEWRAYHKSF-GQMAWKAJSA-N 446.628 3.785 0 1 IHAF COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 23181765 DQIPAQIQIVTNGC-JPYJTQIMSA-N 436.581 3.834 0 3 IHAF Cc1ccc(CNC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(C)c2)cc1 101664349 XXMYSXCLVJAVJL-UHFFFAOYSA-N 432.553 3.683 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4207322 SQKHVEGXNYXOIB-IRLDBZIGSA-N 425.916 3.561 0 1 IHAF CCOCCCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032674 ITKRNTJIELMOCI-BJKOFHAPSA-N 445.563 3.864 0 1 IHAF biogenic CC(C)[C@@H]1C(=O)N=C2Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 26954249 KGQKTTUVOJAYFB-JOCHJYFZSA-N 426.561 3.785 0 1 IHAF c1ccc2c(c1)OCCc1c-2n(CCc2nnn(CCN3CCCC3)n2)c2ccccc12 42892044 DRXOOPBYFXWUOY-UHFFFAOYSA-N 428.540 3.568 0 1 IHAF COc1cc(C2=C[C@H](c3cc(OC)c(OC)c(OC)c3)N=C(S)N2)cc(OC)c1OC 58528800 LGGZBFJYIWUWIB-CQSZACIVSA-N 446.525 3.709 0 1 IHAF CN(C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66058941 PXMQEGMGWBPMEL-UNWQCKKISA-N 444.660 3.572 0 1 IHAF CCN(C)c1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144501 MVQFGRYPNCBJMF-IYBDPMFKSA-N 442.560 3.744 0 1 IHAF Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1F 95584173 SKFQAZYJVRZYKS-UHFFFAOYSA-N 443.435 3.748 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893899 UCWPNXWHLCWKEL-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF CC(C)N(CCCNC(=O)Cn1ncc2c3ccccc3nc-2c1O)Cc1ccccc1 101785822 JKCIZYIWSYROLH-UHFFFAOYSA-N 431.540 3.659 0 1 IHAF CCOC(=O)[C@H](C#N)[C@H](c1cc2ccc(C)cc2n2nnnc12)P(=O)(OCC)OCC 140077038 KNSPDSPQDFTRJO-AEFFLSMTSA-N 445.416 3.596 0 1 IHAF C[C@H](O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 169311750 QQXDJGCKZRFDJI-AWEZNQCLSA-N 445.928 3.866 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2cccc(Cl)c2)s1 169689004 OHDZADAWNYXLHO-STQMWFEESA-N 433.898 3.663 0 1 IHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCC)c2)c1 169707301 RXYVNFUALFTRMA-IBGZPJMESA-N 432.524 3.965 0 1 IHAF COc1ccc(Cc2sc(=O)[nH]c2O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 169715907 SUYNESVDWLCJSR-UHFFFAOYSA-N 438.427 3.690 0 1 IHAF FC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1 220678829 BWDQNSFITDYIRC-UHFFFAOYSA-N 436.435 3.912 0 1 IHAF in-vitro COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(Cl)ccc5[nH]4)CC3)c2c1 299831608 JUXSXKBJRLWGAK-UHFFFAOYSA-N 437.931 3.814 0 1 IHAF O[C@@](CSc1nnc(-c2ccc(Cl)cc2)[nH]1)(Cn1cncn1)c1ccc(F)cc1F 299861932 IWAVOMNOXNTNLV-LJQANCHMSA-N 448.886 3.675 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299880087 LRSAWGTWCSRYGE-ANFFJROASA-N 445.903 3.863 0 1 IHAF O=C(Nc1nc(Cc2nc3c(Br)ccnc3[nH]2)cs1)c1cccc(O)c1 587020131 XZRRHDNACOWKLX-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF O=C1Nc2cc(Cl)ccc2S[C@H]1Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587044090 YXSKXQBFSLUKSQ-IBGZPJMESA-N 428.945 3.704 0 1 IHAF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757218 GHCYKRBGRUFFNH-ODXCJYRJSA-N 431.309 3.860 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766134 FOJNVDJFEZOALQ-NREMSKCFSA-N 431.305 3.813 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H]2OCO[C@@H]2C1 1772596083 HUMHMEVVAKTEEF-HDICACEKSA-N 431.370 3.638 0 1 IHAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)nn1 1772644935 MHMOIDNSONORTM-UHFFFAOYSA-N 431.500 3.597 0 1 IHAF COC(=O)c1ccc(-c2nnn(CC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)n2)cc1 1857602617 UKOHSEHYLADCOC-KRWDZBQOSA-N 442.475 3.830 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 26720912 YDAFNZGJRSJYNL-LVAPBAGBSA-N 448.412 3.546 0 1 IHAF CNC(=O)[C@H](NC(=O)CCC(=O)C(F)(F)c1ccc(Cc2ccccc2)cc1)C(C)(C)C 29330721 SZIJXTFJHLDRAN-QFIPXVFZSA-N 444.522 3.995 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F 39273513 WMEYCLAVMZKZCS-UHFFFAOYSA-N 449.461 3.947 0 1 IHAF in-vivo COc1ccc(Oc2c(Cl)cnn(CC(=O)N3c4ccccc4C[C@H]3C)c2=O)cc1 73294859 AMWDDIDHDMAFOT-CQSZACIVSA-N 425.872 3.675 0 1 IHAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N3CCCC3)n2)cc1 82066870 KVTMPUHUWAEGKK-UHFFFAOYSA-N 437.500 3.902 0 1 IHAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82071834 CNCLDOFZCOTEPG-SFHVURJKSA-N 449.642 3.621 0 1 IHAF CCCCNC(=O)c1cnc(N2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143334 ZTDLBCJSOOJOSJ-UHFFFAOYSA-N 428.533 3.690 0 1 IHAF COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1 84731785 AQHXGQTWGFVXTB-UHFFFAOYSA-N 435.488 3.654 0 1 IHAF in-vitro Cc1cccnc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1 87612996 HLCVTFMXTAMIQF-HXUWFJFHSA-N 428.496 3.691 0 1 IHAF O=C([C@@H]1C[C@H](n2cc(-c3ccccc3)nn2)CN1C(=O)OCc1ccccc1)N1CCCC1 95572872 ZVZDAIZKFBCFER-GMAHTHKFSA-N 445.523 3.520 0 1 IHAF CCCNC(=O)N1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@@H]21 95893958 PRTXYRQXPGUTJS-XUVXKRRUSA-N 428.920 3.640 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95894004 GHDCMJZJKVDBNT-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 101210140 GCLMUAJOPNUVTR-CNVJREJJSA-N 434.580 3.926 0 1 IHAF CCS[C@H](c1nc(OC)cc(OC)n1)c1ccccc1NS(=O)(=O)C(F)(F)F 103182417 PYCIPOVCMDKXTI-AWEZNQCLSA-N 437.465 3.598 0 1 IHAF C[C@@H]1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H]1N 141477791 ROJUIQFJWVBSKO-DOMZBBRYSA-N 429.496 3.909 0 1 IHAF CCCCCC(=O)NC(C)(C)C(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 169328191 PBQRCQNGJVQACS-DGCITLLXSA-N 436.593 3.573 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 169366840 WSWGAWAOUISRKA-YVJBSZDSSA-N 440.975 3.570 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@H]1OC(=O)C(Cl)(c1ccccc1)c1ccccc1)N2C 195357743 CBJOUDDJDVEZLS-UWHLTILDSA-N 427.928 3.737 0 1 IHAF CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2cccc3c2OCCO3)cc1 299836116 GLTBQIQVABRDDZ-HNNXBMFYSA-N 426.416 3.731 0 1 IHAF CC1=C(C(N)=O)[C@H](c2ccccc2C(F)(F)F)N2NC(SCc3ccccc3)=NC2=N1 473136599 SLVDEQFCOJHNFC-KRWDZBQOSA-N 445.470 3.985 0 1 IHAF Oc1cccc2c1OCC(c1nc3c(Cl)ncc(I)c3[nH]1)=C2 586908875 UHMGZGYCJUMBTE-UHFFFAOYSA-N 425.613 3.855 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586938319 QDZZKUSTHROIMT-GOSISDBHSA-N 434.949 3.594 0 1 IHAF CN1CCN(c2ccc3nc(/C=C\c4cc5c(cc4Br)OCO5)[nH]c3c2)CC1 586998797 OSSKLKHGXZVLBV-DJWKRKHSSA-N 441.329 3.976 0 1 IHAF Oc1nc(S)nc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc12 586999594 BVLJTRMCFMMYMP-UHFFFAOYSA-N 429.303 3.784 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cnc([C@H](C)O)s3)[nH]c2c1 587021339 HMSSBEVYGHRWFR-NSHDSACASA-N 430.511 3.549 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2c1 587081268 LZQJNHOUFREIRI-UHFFFAOYSA-N 434.949 3.847 0 1 IHAF COc1cc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143337 CMFCQWAWXSANMC-UHFFFAOYSA-N 442.424 3.990 0 1 IHAF CN(C)c1ccc2c(c1)N(C)C(=O)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337644 MBCPGOJIUJXNLW-RDGATRHJSA-N 432.451 3.828 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(C23CC4CC(CC(C4)C2)C3)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587440268 FVZBVBDFZHPUEF-FGWQCPQMSA-N 438.520 3.920 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)o1)[C@@H](C2)C3=O 587442366 IMNINGWHDDODIM-AOMKIAJQSA-N 440.496 3.834 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]2C1 587474604 GIPOYUYINSITCB-QLSBLBJDSA-N 445.512 3.779 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(N)=O)(c2ccc(Br)cc2)N1 587682923 SSNYQDMYDIDQNJ-HUTHGQBESA-N 442.126 3.614 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587708132 ZGZDSMWNQUJXBD-FVMDXXJSSA-N 434.231 3.621 0 1 IHAF CNC(=O)c1ccc2c(c1)nc(-c1cc(C)c(O)c(C)c1)n2CC1CCN(C(C)=O)CC1 1857620884 XUCCKWZFCMIDPS-UHFFFAOYSA-N 434.540 3.644 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356425053 DMKUFWSRDJKBMB-FQKBTPBTSA-N 446.628 3.945 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(CO)[C@@H]1[C@H]2C 2356676233 QMXUWDAZIDQJJL-FIKAMBMMSA-N 448.644 3.737 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2COCCN2C(=O)C/C=C/c2ccccc2)on1 61908223 QHTHCNZVNLGEFQ-CGIBVWHJSA-N 431.492 3.608 0 3 IHAF O=C(O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@H](O)CSc1cccc(F)c1 13805732 YTZPMGSDIYCPCW-KTIPNOMGSA-N 428.566 3.842 0 1 IHAF NCCNCc1ccc(Cn2c(C3CCNCC3)nc3cc(Cl)c(Cl)cc32)cc1 22042867 OYVHRNFNKKWIBV-UHFFFAOYSA-N 432.399 3.907 0 1 IHAF COc1cc(C)ccc1CN1CCN([C@@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927144 PPLIBGVHLPPEBD-HSZRJFAPSA-N 433.596 3.804 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)N(C)C)s1 28827401 JEBOHMDITPRILC-GUYCJALGSA-N 438.544 3.818 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)COC[C@H]2C)c1 68205328 VFWHEUULIMZDOX-RTBURBONSA-N 438.503 3.579 0 1 IHAF CSc1nc(C)cc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1 96172422 DUMOSCFSXWERAB-QFBILLFUSA-N 448.596 3.987 0 1 IHAF CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1cccc3oc(N4CCOC[C@@H]4C(C)(C)C)nc13)C2 103266254 XLQKCOZKZDBOOM-DCXXXQMHSA-N 440.588 3.824 0 1 IHAF O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccc(Cl)cc1I 117719878 YMQRMBVEQWRTOL-MRXNPFEDSA-N 442.684 3.858 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 255220595 IZSOKVKTMKUCGT-KZJPKIEASA-N 448.644 3.735 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@H]4CN[C@@H](c5ccccc5)C4)ncc23)ccn1 261190199 YWFFDHKZOYLHFL-OXQOHEQNSA-N 427.512 3.801 0 1 IHAF COc1cc(C)cc(-c2c(-c3cc(N4CCOCC4)nc(-c4cccnc4)n3)cnn2C)c1 299838182 LXLIYOZNGGATIL-UHFFFAOYSA-N 442.523 3.760 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 299877758 HWAONOKORRGGAQ-WSGUNEBOSA-N 430.932 3.964 0 1 IHAF COc1ccc2cc3n(cc-2c1=NCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 377812860 NHOXKTLKKQGSNY-UHFFFAOYSA-N 431.536 3.940 0 1 IHAF COC(=O)c1cc2[nH]c([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)nc2cc1OC 587258365 IVIHIWHUZOFWBC-SFHVURJKSA-N 432.480 3.930 0 1 IHAF CC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3CC[C@]12C 587560904 IKLLDWNSQQRFBZ-BRWLWQGASA-N 433.508 3.936 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](c3ccco3)Cc3nc(N)ncc32)N1 587745017 IYGRNCCXUSRDMU-VOZDBPFOSA-N 443.320 4.061 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587754877 FIHMLAKJHVPMPX-BIBXISHDSA-N 438.341 3.977 0 1 IHAF COc1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c(Cl)cc1OCC(=O)O 962636411 SEMNGRXQIWHRJV-XUSGNXJCSA-N 435.904 3.795 0 1 IHAF COc1ccc2cc([C@@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)oc2c1 962972103 TZRCOEWKNNFNHC-YCRPNKLZSA-N 435.810 3.596 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)C1=C2CO[C@H](c3ccccc3)OC[C@H]2ON1 963028037 BKEHIVJMIQBUHO-NYMACZPPSA-N 445.519 3.507 0 1 IHAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OCc1csc(C)n1 963511615 UIULKJYZGQFHRJ-JTSKRJEESA-N 440.521 3.741 0 1 IHAF CNC(=O)c1ccnc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857761823 SZPIIWGXDQICFN-UHFFFAOYSA-N 426.492 3.760 0 1 IHAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5cccc(F)c5)cnn4c3)cc2)CC1 1911582186 LOWLWCSMSNIDLE-UHFFFAOYSA-N 431.515 3.829 0 1 IHAF Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C 1650673 CHHJWCWSVLKSCC-UHFFFAOYSA-N 448.961 3.528 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045217 RDVNVFCMIYRLDP-ODGPQVTHSA-N 449.576 3.626 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 4206253 OHCAQVYFNSBUJF-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF O=C([C@@H](OP(=O)(O)O)C1CC1)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1 6718135 DAHFZNAMHMVDJU-PMACEKPBSA-N 435.363 3.820 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@@H](Oc1c(C(=O)O)ccc3c1C=CC(C)(C)O3)CO2 13434217 HYURYBOIAWCYNB-IBGZPJMESA-N 426.421 3.609 0 1 IHAF biogenic Cc1cc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(N(C)C)c1 13797307 ATPFLJYVAXSNHV-UHFFFAOYSA-N 436.934 3.983 0 1 IHAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 27200276 RJKOYONXNLNXMV-QGZVFWFLSA-N 445.523 3.549 0 1 IHAF COC(=O)c1cc2c(c(C(C)=O)c1C(=O)OC)CC[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27526096 YNRYRIXWROITAK-VEYWIMSWSA-N 430.497 3.646 0 1 IHAF Cn1ccc(=Nc2ccc(Cc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 29322529 WZCLZBWPOAREMB-UHFFFAOYSA-N 427.548 3.793 0 1 IHAF CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 40394972 ZXCOMJKMQVAETR-UHFFFAOYSA-N 444.475 3.957 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc2ccccc2[nH]1 40395222 RKRFSLGRJVQJPW-QFIPXVFZSA-N 443.459 3.552 0 1 IHAF CCCCOc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12 40954895 QNAOAJICNOEZDU-UHFFFAOYSA-N 433.508 3.514 0 1 IHAF CC(=O)NCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1cccc(C)c1 82147328 XPMJNQFUPKWTPP-UHVFKWDWSA-N 449.599 3.801 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 95578393 DYIGGBRCCOVEFU-PWRODBHTSA-N 441.616 3.975 0 1 IHAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccc(F)cc2)[C@@H]1CO 95878125 GRWHDEVQXYWGPB-AYOQOUSVSA-N 434.309 3.994 0 1 IHAF CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(F)cc1)[C@H](c1ccc(C(=N)N)cc1)N1CCC[C@@H]21 96941633 TUXQJCGZSSXZQA-NLPWIYRPSA-N 434.559 3.928 0 1 IHAF CO[C@@]12C=C[C@@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 101256491 RGJHUVJQGAAZLK-JIHIRQPLSA-N 428.576 3.955 0 1 IHAF O=C(NCc1ccccn1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 114867508 XIKBBDZPWPLOFN-UHFFFAOYSA-N 441.535 3.518 0 1 IHAF Cc1nc([C@H](C)O)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(C(F)(F)F)n2)n1 207208538 PIPXXCIAJLPPBJ-CYZMBNFOSA-N 443.433 3.596 0 1 IHAF c1ccc(C[C@H]2CN(c3nc(-c4cn[nH]c4)nc4sc5c(c34)CCCC5)CCN2)cc1 223686686 IKMZQOUMYVZNRA-SFHVURJKSA-N 430.581 3.981 0 1 IHAF CC(C)(C)n1cc2c(n1)[C@H](O)C(C)(C)C1(CCN(C(=O)c3ccc4[nH]ncc4c3)CC1)O2 299819349 BQRAPMMMQBYTIQ-FQEVSTJZSA-N 437.544 3.641 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CCO)cc3[nH]2)C[C@@H]2CCCC[C@H]21 586962187 VRNXWXPGJVEGIT-WTOYTKOKSA-N 425.554 3.792 0 1 IHAF CCCc1sc(N)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587013859 ZQUVWEQGZGUQTP-UHFFFAOYSA-N 443.554 4.031 0 1 IHAF COC(=O)[C@@]1(Cc2c(C)nc3cccc4c3c2CC4)CN(C(=O)OC(C)(C)C)CCC1=O 587211175 AKZGVTODLYCZAO-VWLOTQADSA-N 438.524 3.554 0 1 IHAF CCOC(=O)[C@]1(c2ccc(OC)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335844 IJOQRIIGQQAALN-ZJSXRUAMSA-N 437.423 3.752 0 1 IHAF CC1=C[C@@]2(CC(=O)N1CCCC(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342202 MCRRKFYMMBVDRD-UPVQGACJSA-N 439.439 3.630 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730272 JQNJHMVOJRGJPU-YBTHPKLGSA-N 438.268 3.903 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCC 587797693 MYWZZUDPEZSRRZ-ZGLRSVDFSA-N 444.341 3.860 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21 587845224 CZOWGGUFSLJNGB-MLCYQJTMSA-N 426.307 3.825 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(OC(F)F)ccc1Br)NCC2 962935477 ZWXNWNPJNYOYOO-KRWDZBQOSA-N 425.273 3.987 0 1 IHAF Nc1nc2c(cnn2Cc2ccc(C3(C(F)(F)F)N=N3)cc2)c2nc(-c3ccco3)nn12 1772603998 VAYQKEYCXMQZCA-UHFFFAOYSA-N 439.361 3.545 0 1 IHAF C[C@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@@]1Cc1ccccc1 1857546927 SXCHLPYUCIEXAY-NFJAKAEBSA-N 428.532 3.730 0 1 IHAF Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857655313 MUJQNKMMUNXWIV-ROUUACIJSA-N 428.872 3.899 0 1 IHAF C[C@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46C[C@@H](O)[C@]3(C)[C@H]12 2356710814 VOQMBAJQSRMTML-DHTLHBCQSA-N 444.612 3.888 0 1 IHAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(C(=O)O)c2)c2ncn(C(C)C)c2n1 582593 HNDBWQVNHAAPRA-HNNXBMFYSA-N 432.912 3.931 0 3 IHAF CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3ccc(F)cc3)c2n1 4238933 VBDWORUCEYPYNU-UHFFFAOYSA-N 428.471 3.964 0 1 IHAF CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2c(O)c(Cc3cccc(Cl)c3F)ccc21 72107039 KWMYEDHNWNCEQC-QGZVFWFLSA-N 433.863 3.978 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1 82156668 LIXHSYCKAGJUFP-UHFFFAOYSA-N 434.931 3.787 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccccc2OCC)C1 82220004 DMVDSRKPLMQKTB-NOBHMXGUSA-N 448.629 3.754 0 1 IHAF CO[C@@H]1C(=O)Nc2ccc(/C=C/[C@]3(C)CC[C@@H](O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 84603841 VHCOEFMALBJZLE-AXOBRITRSA-N 437.536 3.796 0 1 IHAF Cc1nc(N)nc(-c2cc([C@@H](C)N3CCOCC3)cnc2Nc2ccc3scnc3c2)n1 113242226 SSXVZVZFWSVFPS-CYBMUJFWSA-N 448.556 3.571 0 1 IHAF Cc1ccc(Nc2ccc(Oc3nccnc3C3CCN(S(C)(=O)=O)CC3)cc2)nc1 145865079 OECYUCQGNLSDTE-UHFFFAOYSA-N 439.541 3.855 0 1 IHAF CN1C[C@@H](Cc2ccccc2)C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccncc4)c3c2)C1 205036360 BMPLKXVLBXLHHK-UGKGYDQZSA-N 425.536 3.918 0 1 IHAF CC(=O)O[C@H]1C[C@@]23[C@@H](CC[C@H]4C(=O)O[C@@H](O[C@@H]2OC(C)=O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12 238741091 WUXXMWMMHKWOFF-PHTSENFYSA-N 434.529 3.586 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccc(F)cc4)ncc23)ccn1 261117680 IZQJLUVKFVMORO-CTNGQTDRSA-N 445.502 3.687 0 1 IHAF O=C(O)c1cc(Br)cc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12 587085518 XNVYRVVXZLDNBJ-UHFFFAOYSA-N 436.697 3.851 0 1 IHAF OCCc1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587157913 PGUFMJFKOCVCFM-UHFFFAOYSA-N 431.265 3.835 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339949 RGTBREVQRLOQKR-RDGATRHJSA-N 449.434 3.703 0 1 IHAF CCOC(=O)[C@@H]1CN(CC)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349566 YVQHVAVOZRECTA-ZCVJKFOLSA-N 427.472 3.534 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572123 NSUXWRJIHRCZBR-WTNMVAAHSA-N 425.481 3.757 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587726119 UREGJUVTGAZYAJ-MLCYQJTMSA-N 445.329 3.897 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587764444 FOACLVCFKRYAOC-QKKBWIMNSA-N 437.353 3.677 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770374 QARZVEFYESIIAZ-YBTHPKLGSA-N 432.293 3.647 0 1 IHAF C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC=C(CNCc1ccccc1)[C@H]2CCC1=CCOC1=O 653764337 FLYVFMYSWMCVCG-MUAUJTQOSA-N 439.596 3.762 0 1 IHAF N[C@H]1CCCN(c2ccnc(NC(=O)c3c[nH]c4ccc(-c5ccccc5F)nc34)c2)C1 1772624448 SBIZDCXHNTXPFJ-HNNXBMFYSA-N 430.487 3.944 0 1 IHAF ClC1=C(CN2CCN(CC3OCCO3)CC2)CCc2nc(-c3cccs3)ccc21 1857539747 BAHBKXDOFBZQJP-UHFFFAOYSA-N 431.989 3.697 0 1 IHAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1c(C=Cc3ccc(Cl)cc3)ccc(=O)n1C2 2356311152 QKXZZRDIZBOUST-MJGOQNOKSA-N 432.973 3.831 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356425273 JYLQYOXTEAKERB-LPLLJAKCSA-N 448.644 3.880 0 1 IHAF CC1CCN(CCCNC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)CC1 2466668 HEHIAIHGTCJGFR-JWQCQUIFSA-N 431.580 3.762 0 1 IHAF COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)n(-c4ccccc4)nc23)cc1 13672098 VDQCSFLDMCNJPQ-UHFFFAOYSA-N 426.436 3.686 0 1 IHAF CN1Cc2cccnc2[C@H](N2CCN(C(=O)Cc3ccncc3)CC2)c2ccc(Cl)cc21 26506407 UPAXVBQVDHBZJD-RUZDIDTESA-N 447.970 3.556 0 1 IHAF CC(C)CNC(=O)c1ccc(Br)c(S(=O)(=O)N(C)Cc2ccccc2)c1 29045998 JRHSRYQBHPEYGL-UHFFFAOYSA-N 439.375 3.656 0 1 IHAF O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1 36127033 BFDKWNZBUIDXIV-UHFFFAOYSA-N 435.661 3.983 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccc(O)c5[nH]4)CC3)c2c1 45187240 DNBLNQQPKBBLCY-VWLOTQADSA-N 446.551 3.718 0 1 IHAF CC(C)(C)OC(=O)N1CCN(c2nc3nc(N)nc(-c4ccc(F)cc4)c3s2)CC1 66112008 UPYCRCXPDJONKN-UHFFFAOYSA-N 430.509 3.532 0 1 IHAF COc1cccc(CCNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)c1OC 82068588 UZXFRVFAXWMRFD-UHFFFAOYSA-N 436.512 3.777 0 1 IHAF CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2cc(F)ccc21 87722063 HZXGHEHESXKHQA-HSZRJFAPSA-N 426.451 3.877 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2cnccn2)CCCN(C)C1 169335870 JGUZOZGMECQJGD-IBGZPJMESA-N 440.491 3.577 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707085 UXBGNASLSKYNAX-OAHLLOKOSA-N 444.413 3.555 0 1 IHAF CSc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccon3)cc2)nc1N1CCOCC1 198437422 VFKKTWMBSKYFGO-UHFFFAOYSA-N 446.920 3.988 0 1 IHAF CC(=O)O[C@H]1CC=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(O)/C=C(\C)CC[C@H](OC(C)=O)[C@@]12C 238777148 SLVRWGOOZQVBQU-JQPAUAIUSA-N 432.513 3.514 0 1 IHAF O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 253693447 WSWGAWAOUISRKA-NEEVBFIGSA-N 440.975 3.570 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@@H]1[C@@]1(C)C=CC(=O)O1 257567537 VMPSZFFQUKYFLS-LCIWKHKSSA-N 438.476 3.756 0 1 IHAF O=C(N[C@@H]1CC[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@H]21)c1ccc(Cl)cc1Cl 261082539 BYCMIPZRERSMSB-DJSGYFEHSA-N 445.393 3.884 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916743 OALMMFINXVAOEX-MBSDFSHPSA-N 441.553 3.858 0 1 IHAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(C2CC2)n1 587232383 SIAXAELNMGFYHR-UHFFFAOYSA-N 432.488 3.503 0 1 IHAF CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2cc(Cl)c(F)cc12 587631988 OMPLBQRQDQQBFR-UHFFFAOYSA-N 444.846 3.950 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962705171 JNUNHYFORSQRRB-MGPUTAFESA-N 443.393 3.733 0 1 IHAF O=C(NCc1ccccc1)c1c(Nc2ccc(-c3ccccc3)cc2)nc(O)n(O)c1=O 1772637076 UZTHYEOALWDMBM-UHFFFAOYSA-N 428.448 3.527 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1)N1CC(N2CCOCC2)C1 1772639903 CEJMSVLHTURUJY-UHFFFAOYSA-N 440.450 3.516 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCC[C@H](O)C[C@@H](O)C=CC(=O)O1 2356875420 ZPZBRVXCZBYHPI-VUBDRERZSA-N 428.610 3.783 0 1 IHAF C[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13814278 AKYHORDDIWTBFF-FZKQIMNGSA-N 428.286 3.657 0 3 IHAF aggregator CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl 3814687 AQJASLQQCCUDQH-UHFFFAOYSA-N 430.839 3.901 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)NCCO 4152156 NBXWQGCERDHCFU-ZCYQVOJMSA-N 430.504 3.953 0 1 IHAF C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1cccc2ccccc12 13440526 LYKXCFZRVHBZJS-LAJNKCICSA-N 425.381 3.721 0 1 IHAF C[C@H](N[C@H](c1cccc2nc(O)c(O)nc12)P(=O)(O)O)c1cccc2ccccc12 13440527 LYKXCFZRVHBZJS-QKVFXAPYSA-N 425.381 3.721 0 1 IHAF C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(F)(F)F 13760180 CBSSSUCRIGLGJN-OAHLLOKOSA-N 441.349 3.790 0 1 IHAF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc4c(c3)OCO4)c(Cl)c2)CC1 13862555 FKFWCWLZUOSSNM-XVNBXDOJSA-N 444.940 3.924 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@H]3CC[C@@](C)(C[C@@H]32)[C@H]1/C=C/OC(=O)C=C(C)C 39065594 VKHACZXOCHJKOR-JPMDGQIOSA-N 432.557 3.766 0 1 IHAF CC(=O)c1cc(OCc2ccc(F)c(Cl)c2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1 40407248 ZJMHSPCVCPECGH-IBGZPJMESA-N 432.879 3.532 0 1 IHAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)OCC(C)C)C3)cc(OC)c1OC 40956773 QFUNQIOQTHDPGE-UHFFFAOYSA-N 448.541 3.738 0 1 IHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3F)c3ccccc23)no1 71316444 MCJWRJDZKQWIDL-UHFFFAOYSA-N 445.447 3.677 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)NCCCN3CCN(C)CC3)co2)cc1 82074828 IJCRCLGFKXEITD-UHFFFAOYSA-N 428.577 3.668 0 1 IHAF Cc1ccc(CCN2C[C@H]3[C@H](NC(=O)[C@](O)(c4ccccc4)C4CCCC4)[C@H]3C2)cc1C 101141650 CXHDLSIBBCDCEP-NLFSJDMNSA-N 432.608 3.970 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(Cc1nnn[nH]1)(C3)C2 101162955 YBVGWBXXKAHRFL-CWKZMSMFSA-N 429.952 3.564 0 1 IHAF Cc1nc(-n2ccc(OCc3cccnc3)cc2=O)sc1C(=O)NCc1ccccc1 103230910 DAXSQMJNKZOCDV-UHFFFAOYSA-N 432.505 3.506 0 1 IHAF Cc1cc(C)cc(Cn2c(=O)cc(C)n([C@@H]3C=C[C@@H](OC(=O)c4ccccc4)C3)c2=O)c1 103300351 QTCIKHFMJXQHOE-DHIUTWEWSA-N 430.504 3.710 0 1 IHAF COc1cc2c(Nc3cc(Cl)ccc3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 115599335 YVZZAELYZKUMKK-AWEZNQCLSA-N 432.883 3.884 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(S(=O)(=O)c4ccccc4-c4ccccc4)C[C@H]3C2)n1 167180591 MQTXOZVHTGJKDC-NHCUHLMSSA-N 434.565 3.517 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@@H](Cc1ccccc1F)S2 169291082 GJOKBHBAUQVYFQ-DYESRHJHSA-N 427.545 3.695 0 1 IHAF O=C1OC2(CCCCC2)CN(Cc2cn(Cc3ccccc3)nn2)[C@H]1Cc1ccccc1 473105266 RFQIERITFNASTG-DEOSSOPVSA-N 430.552 3.999 0 1 IHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 586931591 GHJWGDFAKVAUGY-UHFFFAOYSA-N 444.738 3.808 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(Cl)ncnc3[nH]2)ccc1Cl 586963696 NDEUYYYHXOXXJE-UHFFFAOYSA-N 434.312 3.791 0 1 IHAF Nc1ccc(-c2ccc3nc([C@@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)cc1N 587201931 DFTUQEJDXXGUED-OAQYLSRUSA-N 445.479 3.837 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cc(I)ccc21 587469291 MYMSEJOJOSUVSM-LJQANCHMSA-N 449.244 3.762 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596415 OMFROGRSFKALNE-OFVILXPXSA-N 432.428 3.772 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587703181 FZIXNJPXQUSTBD-XLFHBGCDSA-N 448.258 3.929 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCCN3CCOCC3)c2)N1 587774419 NMNQNUJRGHSORN-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCNC2 1857585473 VLCLNTIPCPGTKX-UHFFFAOYSA-N 444.582 3.695 0 1 IHAF C[C@@H](N=c1[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]c2c(N3CCNCC3)cccc12)C1CC1 1857650697 BTVBGFYNKWIOQI-CQSZACIVSA-N 440.954 3.630 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@H](C)[C@@H]2[C@H]1O 2356392813 QBAWJDHOOQDVJQ-JQWOSYAFSA-N 432.580 3.908 0 1 IHAF COc1cc(-c2c([C@@H]3O[C@H](O)[C@H](C)[C@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 2356396311 GZYLTJGRDTUFTD-UGWGBJCFSA-N 434.485 3.764 0 1 IHAF CCCCc1cc(=O)oc2c(C)c(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12 2114540 KQUTXXWSXHOINZ-UHFFFAOYSA-N 429.513 3.830 0 3 IHAF biogenic COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCCCc1ccccc1 203469021 QDFDODYAHLFBFX-QFQXNSOFSA-N 438.568 3.755 0 3 IHAF O=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12 205224139 HRQCLOVMWSVHNM-UHFFFAOYSA-N 448.376 3.948 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCCN1CCCC1 4152216 YJSFHIPKLAWQFP-IRLDBZIGSA-N 427.570 3.841 0 1 IHAF COc1cc([C@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@@H]2CO)ccc1O 14693282 HXOWEAJUXAZVTN-ZJSXRUAMSA-N 448.427 3.753 0 1 IHAF biogenic COc1ccc2c(c1)C[C@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]1O)C2 26151456 NMXQLCMPKWCJFM-JWVZQKBESA-N 426.553 3.915 0 1 IHAF COc1ccc(CC(=O)N2CCC(c3cc(Cc4ccc(OC)cc4)nc(N)n3)CC2)cc1 28760643 HXYGIQREDWAHGG-UHFFFAOYSA-N 446.551 3.616 0 1 IHAF CC(C)Cn1c(C(F)(F)F)nc2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2 28956686 GDBZCOXYJZNNER-OAHLLOKOSA-N 444.448 3.681 0 1 IHAF COc1cccc([C@@]2(O)c3ccc(C(=O)N4CCN(C)CC4)cc3Oc3ccc(F)cc32)c1 45384598 KGDKMYCQRURWRE-AREMUKBSSA-N 448.494 3.612 0 1 IHAF CN1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 66058799 RDJXLMVDPTVJNE-UHFFFAOYSA-N 426.605 3.793 0 1 IHAF CC[C@@H](C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73142266 WFJBUKXLKMXFQU-MRXNPFEDSA-N 426.542 3.818 0 1 IHAF COc1ccccc1-n1nc(C2CCN(S(C)(=O)=O)CC2)cc1-c1ccc(F)cc1 84668492 CKGIBMYRUZZQGM-UHFFFAOYSA-N 429.517 3.826 0 1 IHAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)F)o1 101129580 DTKBCDNYQAWTDG-LLVKDONJSA-N 433.411 3.527 0 1 IHAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1C[C@@](C)(O)CC2 103258578 FUKYKRAYQQPHTD-BVZFJXPGSA-N 446.609 3.715 0 1 IHAF CC(C)c1cccc([C@@H]2C[C@@H](NC(=O)c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1 114340411 RGHDCEWWRDGKOC-DNQXCXABSA-N 435.568 3.850 0 1 IHAF O=C(N[C@@H]1CCCCN(Cc2ccccn2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1 205013645 ODGHGQGZXWTYOQ-OAQYLSRUSA-N 426.524 3.804 0 1 IHAF F[C@H]1CCNC[C@H]1c1cccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)n1 224864160 XOPGEDRLDVPEFY-CVEARBPZSA-N 445.424 3.656 0 1 IHAF CC(=O)N[C@H](Cc1nc2cncc(Br)c2[nH]1)c1ccc(Br)cc1 586986647 YUDPLBNLLKWREP-CYBMUJFWSA-N 438.123 3.903 0 1 IHAF N=c1[nH]c2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc-2c(Cl)[nH]1 587165424 VCYROUHLVKWAHY-UHFFFAOYSA-N 434.866 3.847 0 1 IHAF CCOC(=O)[C@@]1(c2cnc3ccccn23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332457 AFPJOAFMKBTOKG-RDGATRHJSA-N 446.434 3.997 0 1 IHAF CC1=C[C@]2(CC(=O)N1CCCC(=O)O)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342200 MCRRKFYMMBVDRD-LADGPHEKSA-N 439.439 3.630 0 1 IHAF COc1ccc([C@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587581115 KATHRMBMKFZYKX-RDGATRHJSA-N 443.459 3.940 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnc(NCc2ccccc2)nc1 587581280 VQCNXKMNLXDNRF-URXFXBBRSA-N 425.444 4.497 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608148 PIEWNOQWWVNIKT-NFBKMPQASA-N 439.489 3.533 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730269 JQNJHMVOJRGJPU-PRWKNARSSA-N 438.268 3.903 0 1 IHAF COc1cc([C@H]2Oc3ccccc3[C@]3(NCCc4c(C)ccnc43)C2=O)cc(OC)c1OC 963070911 HXQSWDPGCKWHIG-ATIYNZHBSA-N 446.503 3.508 0 1 IHAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccccc3F)c21 2459271 KVLRUTJZRROLSS-UHFFFAOYSA-N 439.306 3.688 0 1 IHAF Cc1nc(C)c(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)s1 11909776 UDHGWSFDCWIIBO-UHFFFAOYSA-N 426.567 3.653 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@H](C)C(=O)NCc1ccco1)C2 20504633 ZGOGXSUIKYANAS-PZJWPPBQSA-N 440.584 3.665 0 1 IHAF biogenic CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CN(C3CCCC3)C2)CC1 28955208 BLZFLSJJUBJAPJ-UHFFFAOYSA-N 429.586 3.579 0 1 IHAF CCCN1N=C2/C(=C/c3ccc(OC)cc3)CS(=O)(=O)C[C@H]2[C@@H]1c1ccc(OC)cc1 29308473 INTWOKUWVTXFHN-HEMBGHPDSA-N 440.565 3.955 0 1 IHAF c1ccc2c(c1)OCCc1c-2n(CCc2nnn(CCN3CCCCC3)n2)c2ccccc12 40421900 CVWVQONXYPVONT-UHFFFAOYSA-N 442.567 3.958 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)cc1 45498663 HWADTVICUCSBRJ-AWEZNQCLSA-N 430.911 3.578 0 1 IHAF CCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2Br)C1=O 49110281 LBLTUIPDXNIWQO-WIYYLYMNSA-N 438.325 3.635 0 1 IHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4cccs4)ccc3nc2-1 71315954 YXHIWWIOODGLAP-DEOSSOPVSA-N 430.485 3.808 0 1 IHAF NCCCCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1 73141055 FEZZHYNRIZMFKH-UHFFFAOYSA-N 425.492 3.897 0 1 IHAF COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@H](C)CCCO)c1-c1ccc(CN)cc1 85597476 ODQCBUSVTKXLHX-VGOFRKELSA-N 429.557 3.578 0 1 IHAF biogenic,in-vitro NC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1 96170140 HJONTTWSHYOYCU-UHFFFAOYSA-N 431.879 3.673 0 1 IHAF COc1ccc(CN2C(=O)[C@@](O)(c3ccc(F)nc3)c3cc(OC(F)(F)F)ccc32)cc1 96907191 SYTJEKSQLXHQLF-OAQYLSRUSA-N 448.372 3.911 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCC(=O)N(C)C)no2)cc1C#N 117374706 NNJAIZIFOCFWSB-NRFANRHFSA-N 445.523 3.728 0 1 IHAF Cc1cc2c(C(=O)N(C)C)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2 142164512 IZBMPTNDOVKEFC-UHFFFAOYSA-N 440.551 3.689 0 1 IHAF COc1ncc(C2CC2)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2 144551033 JVPIRQTTWZBUQB-UHFFFAOYSA-N 437.496 3.657 0 1 IHAF c1cc2cc(-c3ccc(-c4cn5ccc(C6=NCCN6)cc5n4)cc3)[nH]c2cc1C1=NCCN1 204891352 CJIKRGYLWVKDFC-UHFFFAOYSA-N 445.530 3.849 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C\c4cccc(C)c4)CC3)c2c1 206909980 YADWNRMKKVVZBU-LGOUYSKNSA-N 445.563 3.879 0 1 IHAF O=C([C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC1 207217286 ROPHIHFHZHDRLX-LLVKDONJSA-N 437.550 3.675 0 1 IHAF COCCN([C@H]1CCN(Cc2c(-c3ccccc3)[nH]c3c(C)cccc23)C1)S(C)(=O)=O 299824378 VEWYZZBAGCXJMJ-FQEVSTJZSA-N 441.597 3.626 0 1 IHAF O=[S@@](CCCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)cc1 586961661 XKIQOPTZIIOWCA-VWLOTQADSA-N 433.253 3.826 0 1 IHAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C[S@](=O)CC(=O)O 587531783 JSAXVJJGFFDVLH-DLLPINGYSA-N 442.533 3.788 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)c(Cl)c1)C(O)O 587549326 ZMTNJAAQJXMOPI-DYESRHJHSA-N 433.243 3.867 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc(NCc2ccccc2)nc1 587581272 VQCNXKMNLXDNRF-QPPBQGQZSA-N 425.444 4.497 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711214 GNYGHXQVTZTEJU-VVVCHXIZSA-N 434.227 3.696 0 1 IHAF COCCOc1cc2c(cc1[C@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCO2 587831901 AKDZPAHTAAKETL-GIPWTMENSA-N 438.293 3.966 0 1 IHAF CCn1c(SCC(=O)n2nc3cc2Oc2ccc(F)cc2-3)nnc1-c1cc(C)n(C)n1 587876207 PPACYIBEWQSWBP-UHFFFAOYSA-N 439.476 3.548 0 1 IHAF COc1cc(OC)cc(-n2nc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c3ccccc3c2=O)c1 618007519 QQMCNMHLDDNXAR-ZMPRRUGASA-N 435.524 3.957 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962637458 WZORRCRZKUMSDI-GTJPDFRWSA-N 437.945 3.671 0 1 IHAF CC[C@@]1(C)C=C[C@@]2(CC1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963700850 GJTRBGYCKGTIJH-PHIRODEFSA-N 448.563 3.762 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356753115 UCMNVQWKZHALAW-LWODOYIVSA-N 446.628 3.800 0 1 IHAF COCCCN1C(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363448 AFYSSNXGEBZSFA-HXUWFJFHSA-N 449.636 3.630 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@H](O)CC 4296723 ICHGKGRHXBAENI-XFPJRNFQSA-N 434.895 3.857 0 1 IHAF Cc1nn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2nn(-c3ccccc3)c(C)c12 8593603 NTPSRXLKKKQBCH-UHFFFAOYSA-N 441.413 3.857 0 1 IHAF CCCC[C@H](C)C(=O)N[C@H](C(=O)N1C(=O)C(C)=C(OC)[C@@H]1Cc1ccccc1)C(C)C 14635983 HMXDFLALTRZBII-YYWHXJBOSA-N 428.573 3.854 0 1 IHAF biogenic OC1=NCCN1CCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26376659 UIKUTSSOIQGDCL-ISKFKSNPSA-N 440.538 3.779 0 1 IHAF C[C@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@@H](C(=O)OCc3ccccc3)[C@@H]21 27517708 JMQRGAHHLIUVHX-UBFDNYMDSA-N 439.533 3.604 0 1 IHAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2cnc(C)c2)n1 36143754 MQNKPYWBQDGVMO-FQEVSTJZSA-N 430.597 3.683 0 1 IHAF Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(F)c(Cl)cc1Cl 40846900 BFAZEGGYAJOJEC-UHFFFAOYSA-N 430.267 3.975 0 1 IHAF COc1cccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)c1OC 49020499 JFRSZDORAGVQRA-QFIPXVFZSA-N 435.520 3.989 0 1 IHAF CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2)Cc2ccco2)cc1)C(=O)O 49045688 OJQFXZXJQWMGHN-UHFFFAOYSA-N 436.508 3.840 0 1 IHAF COc1ccc([C@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3SCC(=O)N32)cc1OC 49072592 DSIVEZODFHYZPD-YADHBBJMSA-N 436.533 3.879 0 1 IHAF CCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12 49088195 XTKDYIOBJOQMHV-UHFFFAOYSA-N 429.524 3.771 0 1 IHAF in-vivo O=C1C(=O)N(Cc2ccc(-c3ccccc3)cc2)c2ccc(OCCN3CCOCC3)cc21 64541186 DLYUKUIRHGKCIK-UHFFFAOYSA-N 442.515 3.794 0 1 IHAF CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)s1 66105118 UVDYNJXUCJCCQN-GFCCVEGCSA-N 438.958 3.619 0 1 IHAF CC(C)OC(=O)[C@@H](C)NC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3 66128454 FIWCGCJGMFXLRE-DLBZAZTESA-N 437.540 3.618 0 1 IHAF Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1 84728202 WHKCHEYISYPOKV-INIZCTEOSA-N 444.413 3.522 0 1 IHAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O[C@@H]2CCCOC2)c1 96286475 YPZQJNJQSCNYGY-HXUWFJFHSA-N 449.482 3.935 0 1 IHAF C[C@@H]1CN(Cc2c[nH]nc2-c2nc3c([nH]2)CCCC3)CCN1c1ccc(C(F)(F)F)cn1 115169507 LEIFSFLOFZBLAZ-CQSZACIVSA-N 445.493 3.803 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 213909767 DHNSWMZPTCJXNN-CRPGXEFLSA-N 445.228 3.974 0 1 IHAF CCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)SC[C@@H](NC(C)=O)C(=O)O 299854213 WATGOSHZDGAQHA-RTBURBONSA-N 439.574 3.564 0 1 IHAF CCOC(=O)Cc1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586985606 PZYKRTPDVLYHEX-SFHVURJKSA-N 444.329 3.851 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3csc4nccn34)[nH]c2c1 587040910 VEAVPTUZIGBDKF-UHFFFAOYSA-N 439.522 3.672 0 1 IHAF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccnc(O)c2[nH]1)OCc1ccccc1 587204735 SFJQFNWJUFXTHZ-LJQANCHMSA-N 446.463 3.765 0 1 IHAF COc1cc2c3c(c1)O[C@H](CCOc1cccc(I)c1)[C@@H](C2)C3=O 587428969 RNMDJFTWFDANJP-HZPDHXFCSA-N 436.245 3.885 0 1 IHAF COC(=O)[C@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577426 NKYOZNOYRHXYOJ-PXDATVDWSA-N 429.428 3.914 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587725466 QARIQPUHEFGCKF-XTZNXHDOSA-N 445.329 3.897 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587758168 BRYUESYLZBDGDV-JEOXALJRSA-N 427.314 3.528 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587771915 GTHWRZUHPGMUKO-ICYKXLDZSA-N 441.341 3.583 0 1 IHAF C[C@@H](NC(=O)N1CCc2cnc(N[C@H]3C[C@@H](O)C3)nc2C1)c1ccc(Cl)c(Cl)c1 1772658161 WNEZDNJIZNFGBU-DFBGVHRSSA-N 436.343 3.548 0 1 IHAF CCNC(=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 2356321705 LZQHVUJJOZYPFY-HIONEBBBSA-N 435.634 3.511 0 1 IHAF CC(=C[C@H](O)[C@H](O)[C@H](C)C1=CC[C@]2(C)C[C@H]3[C@H](CC[C@H]3C)C(C(=O)O)=CC[C@@H]12)C(=O)O 2356496553 XHFDLHDZJBWKEA-ZUGVOVPMSA-N 432.557 3.795 0 1 IHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NC2CCCC2)C1 61921510 APQLHXZWXYLNMF-FQEVSTJZSA-N 425.573 3.626 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212481 CVOXNWWNRXJUFU-GOTSBHOMSA-N 431.577 3.548 0 1 IHAF O=C(O)CS(=O)(=O)c1ccc(-c2cccc(CC(=O)N[C@H]3CCc4ccccc43)c2)cc1 13532009 BMSPUAFKNKGVHS-QHCPKHFHSA-N 449.528 3.558 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(C)c(OC)c2)[C@@H]1Oc1ccc(C(=O)O)cc1 27211723 IPJYXXFSJCSCRB-JOCHJYFZSA-N 440.496 3.965 0 1 IHAF COc1ccc([C@H]2/C=C/CN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 34961662 YCONJOZRGZTERQ-TWKPZUECSA-N 425.504 3.894 0 1 IHAF c1ncc(-c2cc3cnc(Nc4ccc(CN5CCNCC5)cn4)nc3n2C2CCCC2)o1 68201483 OGLNGEVLSGWBEB-UHFFFAOYSA-N 444.543 3.745 0 1 IHAF CCN(CC)C(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C 72283430 YYENPCIOHBWAQU-UGTOYMOASA-N 432.586 3.530 0 1 IHAF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081062 AUZVIHPGZMWWLF-SFHVURJKSA-N 441.553 3.629 0 1 IHAF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1c2ccccc2C(=O)N1C[C@@H]1CCCO1 95555089 ADTJNFNFTUUFIJ-LPHOPBHVSA-N 434.414 3.578 0 1 IHAF COc1ccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)cc1 95615568 CMQRRXFYEQIMCT-UHFFFAOYSA-N 428.536 3.623 0 1 IHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95690749 JELNQRUVVFGWSZ-STSQHVNTSA-N 445.604 3.641 0 1 IHAF Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SC[C@@H]3CC(=O)C2(N)CC2)n1 96178118 LRPMVZFLRWVYQY-LBPRGKRZSA-N 443.935 3.976 0 1 IHAF N=C(Nc1ccccc1)N1CCN(/C=C2/N=C(c3cccc4ccccc34)OC2=O)CC1 101009007 ADANDPMLNDAKNZ-OQKWZONESA-N 425.492 3.649 0 1 IHAF in-vivo Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)cc31)[C@H]1CCC[C@@H](C2)N1 113224340 RCKYJIUHSYIXNV-HRAATJIYSA-N 445.498 3.577 0 1 IHAF C[C@H](c1nc2c(cnn2C2CCCC2)c(=O)[nH]1)N1CC(Oc2cc(F)ccc2Cl)C1 116977775 OAAGCCBTGKKXDK-GFCCVEGCSA-N 431.899 3.851 0 1 IHAF CC[C@H]1NC(=O)C[C@@H]1CNc1nc(-c2cc(OC)c(OC)c(OC)c2)cc2ncccc12 141902754 JAUUFXCCRHLAQJ-NVXWUHKLSA-N 436.512 3.649 0 1 IHAF COc1ccc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)cc1Cl 144497092 XSRTXTMBLBFLFK-UHFFFAOYSA-N 437.931 3.829 0 1 IHAF Cc1[nH]c(C)c(-c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc2)c(=O)c1Br 144715382 IBRACIDSHUEKKS-UHFFFAOYSA-N 433.327 3.887 0 1 IHAF COCCNC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C 146409573 FPRSKCQHEWQLFD-UHFFFAOYSA-N 444.539 3.874 0 1 IHAF O=C(NC[C@@H]1CCC2(CCNCC2)CO1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166962898 YPTHZOBIRSGTCS-QHCPKHFHSA-N 448.567 3.513 0 1 IHAF CC1=C[C@@H]([C@@H]2CC(=O)N(c3ccc(C)cc3)C2=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169301214 CPQIYYIWZOCUGT-QBTGUUFSSA-N 442.515 3.955 0 1 IHAF CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC(F)(F)F)n1)c1nccs1 206688254 YMOMWXOPNFGRCO-UHFFFAOYSA-N 436.406 3.600 0 1 IHAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3)CC2)cc1 213941918 SDAGKTXJTKVERH-UHFFFAOYSA-N 443.522 3.987 0 1 IHAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(C(=O)N4CCC(F)(F)C4)CC3)c2)c1 1772624590 XXAHTIZPOFEROD-UHFFFAOYSA-N 442.510 3.722 0 1 IHAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC[C@H]2F 1772627971 VKNIGNGTZIYLFI-LJQANCHMSA-N 426.561 3.936 0 1 IHAF COc1ccc(C2=NO[C@H](CN3CCN(c4nsc5ccccc45)CC3)C2)cc1OC 1772628746 RHEMAQLBNJACMV-KRWDZBQOSA-N 438.553 3.629 0 1 IHAF C[C@H](Cn1ncc2c(Nc3cc(O)ccc3Cl)[nH]c(=NCCO)nc21)c1ccccc1 1857656810 ZAZXISVLNYMWGS-CQSZACIVSA-N 438.919 3.559 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@@]2(O)C3=C4Nc5ccccc5[C@H]4C=CN3c3ccccc32)c1 2356312935 NDQNGIXNRPVVPK-AKRGNFOKSA-N 439.515 3.649 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3[C@H](O)[C@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 2356437355 PEMHEVYOMFCFQG-WZFFVCMTSA-N 441.568 3.607 0 1 IHAF CC(=O)OC[C@@H]1C(=O)O[C@@H]2O[C@H](OC(C)=O)[C@@H]3CCC([C@@]4(C)CCCC(C)(C)C4)=C1[C@H]23 2356799047 TXOFWCVVQVHFQT-NNAMLZAKSA-N 434.529 3.897 0 1 IHAF O=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 13860808 YBUWYRSREGITDI-UHFFFAOYSA-N 433.411 3.895 0 1 IHAF CCOCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 15953951 NJCYRDFGCFLQBR-RCZVLFRGSA-N 431.536 3.588 0 1 IHAF biogenic CCn1c(S[C@@H](C)C(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)nc2ccccc2c1=O 17217458 XBPAWLOIOIZXJC-INIZCTEOSA-N 448.548 3.578 0 1 IHAF c1ccc(-c2ccc(CN[C@@H]3CO[C@@H]4[C@H]3OC[C@@H]4n3cc(-c4ccccn4)nn3)cc2)cc1 25427828 XUICJOTVRYBBCG-RSYZFUPGSA-N 439.519 3.504 0 1 IHAF biogenic Cc1ccc([C@H]2CN(C(=O)c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CCO2)cc1C 28524343 OOAIEIJHUZOJKO-KMDXXIMOSA-N 444.531 3.973 0 1 IHAF C/C=C/C=C/C=C/[C@H](O)[C@@H](C)[C@@H](CC[C@@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 38322095 PQNNIEWMPIULRS-NQSKFCNBSA-N 428.462 3.684 0 1 IHAF in-vitro COc1ccccc1CNc1nc(NCCCCCO)nc2cc(OC)c(OC)cc12 82125871 KJOXVCAYZSKPPY-UHFFFAOYSA-N 426.517 3.842 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc(C)c2)n1 82147441 OTHGYFCCFBCOKM-UHFFFAOYSA-N 425.577 3.754 0 1 IHAF O=C(O)CN1C(=O)[C@@H](n2nc(-c3ccccc3)cc2-c2ccccc2O)c2ccccc21 95554884 PASUAPSWILNSJS-DEOSSOPVSA-N 425.444 3.943 0 1 IHAF CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 95592087 KOKMRCHGGOOAKB-UHFFFAOYSA-N 429.392 3.533 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100096177 SLWAORMBNMRUGG-BSFXEBOCSA-N 446.572 3.994 0 1 IHAF Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 102551801 JHPJXCZTELKSOL-RDJZCZTQSA-N 434.927 3.960 0 1 IHAF CC(C)Oc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(CC(=O)O)c4ccccc43)C2)cc1 114689546 XTYIKMQSTFQRIJ-GOSISDBHSA-N 442.537 3.691 0 1 IHAF O=C(Nc1ccc(C(F)(F)F)c(F)c1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141056417 HTAIIDLOWOVQQD-QGZVFWFLSA-N 443.372 3.726 0 1 IHAF COc1cccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)c1 169361316 WLSHLUSAEVHZGP-FKCDAAJZSA-N 434.580 3.821 0 1 IHAF NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCCC(F)(F)F)CC2 223381000 GUGMQEDMXDMAAH-UHFFFAOYSA-N 432.805 3.524 0 1 IHAF C[C@@H](CO)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224821680 MCCHDDPIDNGSIN-NSHDSACASA-N 434.393 3.661 0 1 IHAF COc1ccc([C@H]2C[C@H]3Oc4cc(OC)cc(OC)c4[C@]2(O)[C@]3(O)c2ccccc2)cc1 238745214 LQYJRWROYVBAKF-HDDJIDQQSA-N 434.488 3.736 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3[C@@H](O)[C@@]21C 504747630 HXHILYRRLVJUGI-SGQGVKEISA-N 445.003 3.747 0 1 IHAF biogenic CC1=C(c2ccc3nc(C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]c3c2)NNC(=O)C1 587205402 QWDSQIMDJNACOU-QGZVFWFLSA-N 427.549 3.800 0 1 IHAF CCOC(=O)CCC[C@@]1(CC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587595150 JEYFJAPFBUHODG-QPPBQGQZSA-N 442.464 3.779 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1nnc(-c2ccccc2)n1 587866998 UECZUMJHSAZJPJ-UHFFFAOYSA-N 442.401 3.962 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(F)cc3s2)CC1 653798395 JNVVYPBHVREQDL-QGZVFWFLSA-N 443.577 3.805 0 1 IHAF Cc1nc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)sc1Br 962623226 BGBZDSBFHHHCAY-LDYMZIIASA-N 437.237 3.801 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]31CC(=O)Oc2cc(Br)ccc21 963057352 NYFMXQDLJIPIIU-NRFANRHFSA-N 425.282 3.704 0 1 IHAF COC(=O)c1ccccc1Oc1ccc(N2C[C@@]3(c4nn(C)cc4CCN3C)C2(C)C)cc1 963956593 YVRYIKHFGJEYKD-AREMUKBSSA-N 446.551 3.981 0 1 IHAF COc1cc(-c2ncnn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)OC)c2n1 1772645346 SRCZMXCOFJGYFE-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF O=C(N[C@@H]1CCc2ccccc21)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205224820 KIBQFJHRUZUHNG-LJQANCHMSA-N 436.899 3.609 0 3 IHAF COc1ccc(CCNC(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)cc1OC 12130529 BKBOVJWVQNQOPY-UHFFFAOYSA-N 449.536 3.689 0 1 IHAF CC(C)C(OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1cccs1)C(C)C 13559107 VOVJTNPWPBSLMV-IBGZPJMESA-N 430.570 3.952 0 1 IHAF CN(CC1OCCO1)[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@@H]1c1ccccc1 28118943 GVJLGLPJXYJFIH-GJZUVCINSA-N 446.503 3.800 0 1 IHAF CCN1C(=O)c2nc(-c3ccc(F)cc3)n(Cc3ccncc3)c2N2C[C@@H](C(C)C)N=C12 71334865 OMLRJVTWIAWWMP-IBGZPJMESA-N 432.503 3.809 0 1 IHAF C/C=C(\CCO)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 85594691 KZEFRZBUYVWPGO-LYGAHEBRSA-N 434.488 3.970 0 1 IHAF biogenic,in-vitro CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC(=O)C2=C3C[C@H](O)[C@@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 85928840 GBPZDYRTHBIZMU-VMXXEPROSA-N 448.644 3.624 0 1 IHAF biogenic O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874558 NBQQUWFQDCSQQN-CYXNTTPDSA-N 427.548 3.814 0 1 IHAF Cc1cc(C2CCN(C(=O)Nc3ccccc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96283713 JIGBWNGSJOBCLZ-UHFFFAOYSA-N 438.553 3.996 0 1 IHAF N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC1 101402995 DMNMXJKWEZEVSV-SRCQZFHVSA-N 429.437 3.520 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1C3 138603011 FWXJBWSYMUZVRM-XUERUKIFSA-N 428.525 3.580 0 1 IHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccc2c1OCO2 169694944 YWSWDBZWSQIFNV-PMACEKPBSA-N 446.459 3.959 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2OC)ncc1C(F)(F)F 169705177 LIINMIMWAFWJJB-TXEJJXNPSA-N 439.438 3.539 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C(C)=Nc2ccnn2[C@@H]1c1ccc(Cl)c(Cl)c1 169722927 HPNTXHJNERVCKB-CGTJXYLNSA-N 435.311 3.666 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c2c1)N1CCOCC1 586899322 YAMFTEXWUPARIL-UHFFFAOYSA-N 435.505 3.623 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587185188 YYLDPDBWJVEWJJ-CQSZACIVSA-N 447.255 3.735 0 1 IHAF CN(C)C(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238564 DHPCZNHHBHRAPZ-VLVQHTJOSA-N 442.560 3.820 0 1 IHAF CCOC(=O)C[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345605 GAWFAIJSWHTTJE-JLGINSKQSA-N 444.455 3.781 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)cc1 587414010 VAOXGLKMTLQBOF-RDGATRHJSA-N 447.443 3.561 0 1 IHAF O=C(O)c1cc(Br)c2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)C(=O)N2 587496659 JHARZYNNYRXNLX-OAQYLSRUSA-N 442.265 3.839 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COc2ccccc2OCC(=O)O)N1 587796530 UBBOVZIQOWOYAX-MPBGBICISA-N 438.293 3.880 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587850350 DOCYNDBRKNEUCE-HWPZZCPQSA-N 426.355 3.813 0 1 IHAF Nc1ncc(-c2cc([C@H]3[C@H]4CN(CC(F)(F)F)C[C@H]43)nc(C3CC3)n2)cc1OC(F)F 653752855 BIYQRHZXPADJGI-DRXBFXEBSA-N 441.404 3.807 0 1 IHAF CCOC(=O)C1(C(=O)OCC)CC2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962631439 DXQJMLLUJXVWJD-QFIPXVFZSA-N 448.563 3.535 0 1 IHAF O=C1c2ccccc2N[C@H]2N1CC[C@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959728 PSZNNZHFQLKVKR-JTHBVZDNSA-N 443.469 3.850 0 1 IHAF COc1ccc([C@@H]2Oc3cc(OC)ccc3[C@@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963352174 KFOALQNBGDZUQI-AHWVRZQESA-N 447.487 3.510 0 1 IHAF Nc1c2c(nc3c1[C@H](c1ccc(Cl)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857763392 SYOXVCZFGRBDJP-NRFANRHFSA-N 430.895 3.613 0 1 IHAF O=S1(=O)c2ccc(Br)cc2N2CC[C@H](C2)N1Cc1ccc(Cl)cc1 61931087 FJRUGOZQRPADDS-OAHLLOKOSA-N 427.751 3.886 0 3 IHAF CC[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc3c(c1)OCO3)[C@H](c1ccc(C(=N)N)cc1)N(C)C2(C)C 3832147 HQVPEQYGMUJQHM-MSYGRNIXSA-N 448.567 3.518 0 1 IHAF in-vitro CC1CCN(c2ccc3[nH]c(=O)c(CCCCNC(=O)OCc4ccccc4)nc3n2)CC1 4048858 FNAGCIYIVOHAJO-UHFFFAOYSA-N 449.555 3.804 0 1 IHAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccs3)ccc2[nH]1 13986578 UEBGCSUZGGUDGA-JOCHJYFZSA-N 434.477 3.652 0 1 IHAF CCOC(=O)/C=C1\C[C@@H](C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29470656 LTYGGIVFRIUKSF-NISQSXRWSA-N 431.496 3.739 0 1 IHAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@H](OCC3CC3)C[C@@H]1C(=O)N2 33935459 VPHAIKAMUNQRNV-OXQOHEQNSA-N 426.900 3.977 0 1 IHAF biogenic CSCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NCC(F)(F)F 82195496 NPNXQHIFKZWOSY-AWEZNQCLSA-N 446.520 3.981 0 1 IHAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1ccncc1)[C@@H]1CCCC[C@H]1N2 82205752 AUOUVXRDHUBHAM-WOJBJXKFSA-N 443.507 3.721 0 1 IHAF COc1ccc(-[n+]2noc(O)c2CNc2nc3ccc(Br)cc3s2)cc1 98085127 GHOKFSPDYYKFBO-UHFFFAOYSA-O 434.295 3.650 0 1 IHAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCCC2)CC1 218692904 FIJAETPYJWQXCX-IBGZPJMESA-N 446.521 3.857 0 1 IHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(O[C@H]6CCNC6)cc5c4)n3c2)cn1 218856988 LYMLETGJHFLVLH-SFHVURJKSA-N 443.536 3.570 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@H]1C[C@H]2CC[C@H]1C2 253651039 JYEFKHGTKDBLGX-HJOGWXRNSA-N 428.621 3.574 0 1 IHAF CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)CC(=O)[C@H]4[C@]3(C)[C@H](O)C[C@H]12 255271930 UQCZNPMQMPHNTQ-AETROEKTSA-N 430.585 3.914 0 1 IHAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 299877912 IBWFUCLIOYVFPV-FUHWJXTLSA-N 449.555 3.564 0 1 IHAF CCn1cc(Br)c(Cc2nc3cc(C(=O)OC)cc(Br)c3[nH]2)n1 587000953 PLIZDZOLRDEZPB-UHFFFAOYSA-N 442.111 3.682 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4cc(F)cnc4OC)nc3c2)cc1 587176607 XMWCSZXURLHUHD-UHFFFAOYSA-N 428.445 3.582 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C(=O)N(CCc4scnc4C)c4ccccc41)[C@@H](C2)C3=O 587450126 DPURMBVTUFNSCN-XDHUDOTRSA-N 432.501 3.692 0 1 IHAF CN(C)C(=O)COc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587574634 YCAMGJMWZWPWPH-WIOPSUGQSA-N 433.460 3.736 0 1 IHAF CCOc1ccc(-c2nn(C(=O)CN3CCCCC3)c(=O)c3ccccc23)cc1OCC 587669014 HLZAKSOBJNVOCO-UHFFFAOYSA-N 435.524 3.987 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775864 ULANMDMULOWDGX-YUNKPMOVSA-N 432.293 3.577 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962631087 IZYZZVVACWYIJG-LMKMVOKYSA-N 441.524 3.620 0 1 IHAF COc1cc(OC)c2c(c1)O[C@@H](c1ccccc1)[C@@]1(NCCc3nc4ccccn4c31)C2=O 962986481 UKYVODQOKQVVIS-UIOOFZCWSA-N 441.487 3.709 0 1 IHAF Cc1cccc2c1[C@@](C)(C[C@H]1CCCC(=O)N1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862974 LJVICYQTLSARIL-QZTZHPFYSA-N 430.545 3.906 0 1 IHAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1 1857539432 JICSIQIOJHYBBO-UHFFFAOYSA-N 443.388 3.778 0 1 IHAF Cc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)n(Cc2csc(N3CCCCC3)n2)c1 1857572534 ZNMNGWCHCRJTNV-CALCHBBNSA-N 430.574 3.665 0 1 IHAF CC(=O)O[C@@H]1C[C@@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]12O 2356475064 NKANCEACKQLYCR-WLYKKMBJSA-N 444.568 3.784 0 1 IHAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@H]2[C@@H]1O 2356829532 IZHUICWYNBIYDG-ZYYKKWBESA-N 427.614 3.903 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC[C@@H]3CC)c21 2458914 QJBVDDBQURRJBQ-HNNXBMFYSA-N 429.380 3.701 0 3 IHAF CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccnc(Cl)c2)C3)cc1 12048864 BOLOGXGOIZRKCY-KRWDZBQOSA-N 442.924 3.539 0 1 IHAF O=C(O)Cc1ccccc1OCC[C@H]1Oc2ccccc2N(CCCCCCCO)C1=O 12358412 UPYPBDPTACIYLQ-HSZRJFAPSA-N 441.524 3.820 0 1 IHAF CCOC(=O)[C@H](CCCCn1cnc2c1NC=NC[C@@H]2O)c1cccc(Br)c1 13807348 JKIUINOMGZZBEO-SJORKVTESA-N 449.349 3.650 0 1 IHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCC1CC1 28523919 UGKUJFAPSZYHAK-UHFFFAOYSA-N 442.947 3.680 0 1 IHAF CC[C@H]1/C(=C/c2cccc(Cl)c2Cl)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53650935 MZJWBGJXCDTNJV-WPBJZHHJSA-N 435.307 3.580 0 1 IHAF COc1ccccc1N1CCN(C[C@@H](F)CCNC(=O)c2cc3ccccc3o2)CC1 71318638 VGOPWFPTLSPLJJ-IBGZPJMESA-N 425.504 3.722 0 1 IHAF CCN(C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(-c2ccccc2)cc1 82154263 KAXQVNVMJSPIOI-NRFANRHFSA-N 443.551 3.604 0 1 IHAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(C)cc2)co1)C(C)C 103184761 NGDLAVLFAQLRGA-XLIONFOSSA-N 444.532 3.703 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@@H]1CC[C@H](C2)N1 113222429 ANPVUPBHIBDWBO-UZLBHIALSA-N 448.473 3.931 0 1 IHAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2-c2ccccc2)n1 143071451 BZORGVJCHQSWLN-UHFFFAOYSA-N 436.523 3.832 0 1 IHAF CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)cc2)C1 169340870 LFVHQONKLZVOCY-HKUYNNGSSA-N 449.979 3.594 0 1 IHAF Nc1nc2ccc(O[C@@H]3CCOC3)nc2n1C[C@@H](O)c1ccc(C(F)(F)F)cc1Cl 169351127 QAKLYMPRDNHSCY-IAQYHMDHSA-N 442.825 3.587 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)C[C@H]4CCCO4)n3)C2)cc1 169709920 JSHMGHZPVSWMRJ-CDNPAEQRSA-N 438.572 3.552 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4[C@@H](CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714142 AAQFTUJBGINKMS-PHSYFWCOSA-N 429.649 3.915 0 1 IHAF CS[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 224170422 IRHUDLHZZPCPEY-SCZZXKLOSA-N 449.385 3.525 0 1 IHAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(Cc5ccncc5)CC4)ncn3)c2c1 225557276 QFGFOXVBAQGMIQ-UHFFFAOYSA-N 429.528 3.524 0 1 IHAF O=C1CCc2cc3nc(C[C@@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3cc2N1 587002886 HULUGJADLCISBU-LLVKDONJSA-N 426.270 3.846 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2nc(Cl)c[nH]c-2n1 587108502 SHNIZAJBXLNBKV-SNVBAGLBSA-N 431.827 3.503 0 1 IHAF CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1-c1cccc(SC(F)(F)F)c1 587368489 RCBZADFSDKCULG-UHFFFAOYSA-N 425.388 3.821 0 1 IHAF COC(=O)[C@H]1C[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc2O1 587372269 OWPUDEJRZHMNEF-YLJYHZDGSA-N 432.270 3.525 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)N4CCCCCC4)cc1)[C@@H](C2)C3=O 587450342 TXEXEAMUSIZRKB-RDPSFJRHSA-N 441.549 3.923 0 1 IHAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514477 ABTXKTNXTIMBEB-HOYKHHGWSA-N 429.513 3.699 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C1CN3CCN(C1)CC2(Cc1ccccc1)C3 587526260 PBAFPKVDDCEARK-QQPHFMLLSA-N 428.576 3.760 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587778270 LZTSIHALYOVGKU-WSVYEEACSA-N 449.320 3.980 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@]2(C)c3ccsc3CCN2Cc2cccn2C)cc1 962397038 JAFPNRXILPODQQ-JOCHJYFZSA-N 429.611 3.659 0 1 IHAF CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCN1C=CN(C)/C1=C/N=O 1772640502 FSMNWAVSUPWFJU-NMWGTECJSA-N 441.576 3.776 0 1 IHAF COCCNC(=O)c1cccc([C@@](O)(c2ccccc2)c2nc3ccc(Cl)cc3n2C)c1 1857607470 TVTVOHHLHXPIES-VWLOTQADSA-N 449.938 3.887 0 1 IHAF O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccc(CO[N+](=O)[O-])cc1 1911574197 YLSFNUQSKVOFIW-UHFFFAOYSA-N 425.529 3.860 0 1 IHAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2CC[C@H]3C(C)(C)[C@H]4C[C@]32C1=C[C@@H]4OC(=O)C=C(C)C 2356380540 JQLIAXTXXMKSKB-HOWCGSKKSA-N 432.513 3.672 0 1 IHAF COc1ccc2nc(C[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@H]3CC(=O)O)[nH]c2c1 2356561414 CHAGWNHUDYDEQT-GOEBONIOSA-N 425.460 3.506 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@H]1C2 13660161 GEOMINBWFXSCOW-OCFMFRIESA-N 444.524 3.631 0 3 IHAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791220 VXBJQRITRYQUSQ-FCHUYYIVSA-N 442.531 3.958 0 1 IHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(C)=O)CC1(CCCCC1)O2 2489270 LUBCAYSPSCIIIH-RBBKRZOGSA-N 446.588 3.599 0 1 IHAF O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 27985482 IUUYINVCXZRHOV-UHFFFAOYSA-N 434.502 3.796 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)cc1 40393801 OFZUZQLEYVTVTC-UHFFFAOYSA-N 431.492 3.825 0 1 IHAF CN(CCNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)S(C)(=O)=O 45188176 HGFUPGVDKJVGIO-UHFFFAOYSA-N 434.565 3.878 0 1 IHAF CC(C)(C)[C@@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45260544 VQAZGEGDMUSROD-FQEVSTJZSA-N 435.499 3.889 0 1 IHAF CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@@H]5[C@@H]4C=C3)CS2)cc1 45368205 BTBYZXNVMLSMTQ-VMKNUSATSA-N 433.577 3.913 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210203 YDRXRYGVLKKKOQ-QUCCMNQESA-N 433.618 3.900 0 1 IHAF CCCCOC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2cncn2)cc1 103244586 YROXAIHVRZOEOB-UHFFFAOYSA-N 428.514 3.517 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CN1CCC[C@@H]1C2 113109782 XSRCSDPPGHTDIE-LJQANCHMSA-N 426.520 3.824 0 1 IHAF CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)cc(Cl)c3[nH]2)CC1 144240094 SVTFPZTVCDNTHD-UHFFFAOYSA-N 447.930 3.805 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nn(C)c4ccccc34)c2)c2cncnc21 169707922 PQINJJHNJSLFCG-UHFFFAOYSA-N 439.479 3.777 0 1 IHAF CCCn1c2nc(C34CCC(CCC(=O)O)(CC3)CC4)nc-2c2n(c1=O)C[C@@H](CC)N2 169719754 MCPJJPPDATVFJX-CGDGTSQQSA-N 427.549 3.616 0 1 IHAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4occc34)CC2)CC1 261080458 BQGJUXXCNWSZIZ-KESTWPANSA-N 446.613 3.722 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(Cl)ncnc3[nH]1)C(=O)OC2 586914978 DNTLOKHKZYAGOF-WMZJFQQLSA-N 428.876 3.821 0 1 IHAF O=C1C[C@H](Cc2nc3cnc(C(F)(F)F)[nH]c-3n2)c2c(Br)cccc2O1 587004837 ZMHPNLYWHMEMBK-ZETCQYMHSA-N 427.180 3.721 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](C)n3ncc(I)c3C)nc2c1 587182598 QUBPLJNOIMYYAH-MRVPVSSYSA-N 444.660 3.722 0 1 IHAF CCOC(=O)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1C(=O)OC(C)(C)C 587430291 GIOVHCICRZHXEB-VLIAUNLRSA-N 427.453 3.945 0 1 IHAF C/C=C\C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575440 BLRUFGAITAFMTF-HCNXDHDMSA-N 435.476 3.648 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587769752 QALPBIXQGKWXDA-CGSMKXTHSA-N 430.321 3.753 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587771408 SGZKZDWYNYRKEM-BIBXISHDSA-N 432.293 3.647 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798568 OYMXIBRJJBOUBA-YEJXKQKISA-N 434.305 3.888 0 1 IHAF CCn1cc(-c2ccnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)c(C)n1 587868698 PAFYHFMWHPKQSQ-UHFFFAOYSA-N 429.406 3.944 0 1 IHAF O=C(C[C@H](c1nc2ccccc2s1)[C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)NCc1ccccc1 618015203 YYKMAQVIJKYVEZ-KGYLXKDPSA-N 448.592 3.691 0 1 IHAF O=C([C@@H]1Cc2ccccc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCCO3)N1)C(F)(F)F 962731244 QNQKOGRERXBEBG-UWJYYQICSA-N 443.425 3.973 0 1 IHAF O=S(=O)(NCCNCCCc1ccc(-c2c[nH]c3nccc-3c2)cc1)c1ccccc1 1857554126 JOJUJDXKWGOXON-UHFFFAOYSA-N 434.565 3.682 0 1 IHAF CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3Cl)o2)C1=O 1857614326 ZRJKBTZJGLGIOC-NVNXTCNLSA-N 435.841 3.898 0 1 IHAF CN1CCN(C(=O)c2ccccc2Nc2ccc(I)cc2F)CC1 1857637461 LLPCMEOKPPPYJT-UHFFFAOYSA-N 439.272 3.562 0 1 IHAF Cn1cc(-c2ccc3c(=N)c4c([nH]c3c2)CC[C@H](C(=O)NCCc2ccccc2)C4)cn1 1857646361 DHAAKZWEGFAAAG-IBGZPJMESA-N 425.536 3.512 0 1 IHAF COc1ccc2nc(C[C@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356561415 CHAGWNHUDYDEQT-ZBFHGGJFSA-N 425.460 3.506 0 1 IHAF CC(=O)Nc1ccc(NC(=O)c2csc(N3CCN(CCc4ccccc4)C3=O)n2)cc1 205219138 BEDVWFODZIEZSW-UHFFFAOYSA-N 449.536 3.839 0 3 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCN1CCOCC1 4213478 XXPDWDKGLWQLRL-XZOQPEGZSA-N 431.577 3.548 0 1 IHAF CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H]2CC(=O)c4ccccc42)C3)n1 12026906 LQXVNATYIFAHHQ-CRAIPNDOSA-N 449.507 3.795 0 1 IHAF CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)NC 36216334 CBQDJCWRXKZKCZ-DQEYMECFSA-N 433.596 3.561 0 1 IHAF COc1cc(-n2cnc3cc(-c4ccncc4)sc3c2=O)ccc1OCCN1CCCC1 40567263 YPFMQYBPSYNLRW-UHFFFAOYSA-N 448.548 3.992 0 1 IHAF COc1ccc(NC(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(Br)cc4[C@@H]32)cc1 95878606 RQZQZBODUVFKHC-NSISKUIASA-N 446.345 3.864 0 1 IHAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC[C@H]2CCCO2)c1 96286481 QTMQGFVLXXWUDA-HXUWFJFHSA-N 449.482 3.935 0 1 IHAF O=C(Cn1ncc2c3ccccc3nc-2c1O)NCCCN(Cc1ccco1)C1CCCC1 103535941 JWTUDMUPIRTEKA-UHFFFAOYSA-N 447.539 3.786 0 1 IHAF N#Cc1nc(C(=O)NCC2(C(=O)O)CCC2)c(O)c2ccc(Sc3ccccc3)cc12 146779446 WZEVEULDNFXEFI-UHFFFAOYSA-N 433.489 3.948 0 1 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 169364735 YDAFNZGJRSJYNL-PTTNWYAVSA-N 448.412 3.546 0 1 IHAF CCOC(=O)[C@H]1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 169691224 PJKOLQOOCXPOGY-DOTOQJQBSA-N 447.285 3.596 0 1 IHAF CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cn(C)cn4)n3)cc(Br)c2[nH]1 205650173 FNDKCOCIDMLHMO-UHFFFAOYSA-N 440.305 3.566 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CCC5)n4)nc3n2)C1)N1CCCC1 221409896 NNWPJFOWFZWGBB-QGZVFWFLSA-N 431.544 3.521 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299884805 UMKKHSDQCZGTPJ-ILWGZMRPSA-N 429.561 3.884 0 1 IHAF CC1=C(C(N)=O)[C@H](c2cccc(OC(C)C)c2)N2NC(SCc3ccccc3)=NC2=N1 473135817 LJFLUMGHJRBATJ-FQEVSTJZSA-N 435.553 3.753 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc1 586930772 GNMRDJKUPVYHDF-UHFFFAOYSA-N 445.136 3.543 0 1 IHAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12 587077458 YJYNTBKWGHADKK-UHFFFAOYSA-N 428.901 3.901 0 1 IHAF Nc1ccc(C(=O)CCc2nc3c(I)cnc(Cl)c3[nH]2)cc1 587252080 VKCKBMDQXIQHRE-UHFFFAOYSA-N 426.645 3.614 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)CC2=O 587492309 OFQYHYCXFLANGC-FWUCURJTSA-N 446.521 3.567 0 1 IHAF CC(C)([C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)N1C(=O)c2ccccc2C1=O 587582537 MDZFXIYIJWQQSA-KNQAVFIVSA-N 429.428 3.797 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12[C@@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591092 DUVZFIKLMJGNIL-KLGADWMXSA-N 443.499 3.871 0 1 IHAF CN(C)S(=O)(=O)c1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587608814 TUMYIHUSUNFWPN-REWPJTCUSA-N 439.489 3.520 0 1 IHAF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@](O)(c1nccn1C)C(F)(F)F 587621941 QEPUPCSQPZPFPG-HNNXBMFYSA-N 428.212 3.647 0 1 IHAF CCOc1cc(-n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)ncn1 587666047 YSKZVEZLSAUKTP-UHFFFAOYSA-N 431.496 3.793 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587714565 AEYGZISOHRCSJH-YPMLDQLKSA-N 430.268 3.807 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCN(Cc4ccccc4)C[C@H]3F)N12 962676229 YCRCQPYCDNZDHK-ZSQFBXSQSA-N 433.527 3.773 0 1 IHAF Cc1c(O)ccc2c1[C@@](C)(C1CCN(C(=O)OCc3ccccc3)CC1)N[C@H](C(=O)O)C2 963467733 GWMRDQOYUHLMOC-NBGIEHNGSA-N 438.524 3.564 0 1 IHAF C[C@@H]1[C@@]2(C[C@@H](O)[C@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356493841 IKSYYPXUFFGNKE-ZTLUUONWSA-N 446.628 3.800 0 1 IHAF CC(=O)OCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 2356522049 VJNHBXVQAPBFRK-JWQCQUIFSA-N 444.531 3.838 0 1 IHAF CCOC(=O)C=Cc1cc(OC)c2c(c1)[C@@H](C(=O)OCC)[C@@H](c1cc(O)cc(OC)c1)O2 2356558978 SLZLMIIRHUGVML-FGZHOGPDSA-N 442.464 3.766 0 1 IHAF COc1ccc([C@](C)(NC(C)=O)c2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1 61895748 YQOZQJDHJVABJO-NRFANRHFSA-N 430.551 3.622 0 3 IHAF CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn12 61897297 GZOXOAZWULPWKI-UHFFFAOYSA-N 433.556 3.758 0 3 IHAF CCN(CC)C(=O)[C@H]1CCCN(c2ccc3nc(O)c(Cc4ccc(F)cc4)nc3n2)C1 766858 QKGMGSYPTZMUKC-KRWDZBQOSA-N 437.519 3.545 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c1 4208871 ZEYAGDBXDDJDJM-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ncccn4)CC3)oc3ccccc23)c1 9265468 NCOOAMOLXZTBCD-UHFFFAOYSA-N 441.491 3.746 0 1 IHAF CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@@H](C(C)(C)O)[C@@H]2O 13379149 JYVMICVJPDSGOZ-ISKFKSNPSA-N 438.476 3.945 0 1 IHAF biogenic COC(=O)/C=C1\CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 27557839 XVAYHCVKNSKOJY-NWNNTGRJSA-N 425.356 3.722 0 1 IHAF CC(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349103 NRBARWDAWHLLSP-UHFFFAOYSA-N 425.558 3.522 0 1 IHAF CCOc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1-c1ccc2c(N)nc(N)nc2c1 72116526 KBZJKRXRDPRBNM-UHFFFAOYSA-N 449.536 3.898 0 1 IHAF in-vitro C/C=C(\C)C(=O)OC(C)(C)[C@]1(Cc2ccnc(N)c2)Cc2cc3ccc(=O)oc3cc2O1 85594682 UUMMQCDWIHURSO-CRMSJBGHSA-N 434.492 3.975 0 1 IHAF biogenic,in-vitro CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 101102647 ULLPKOZNMAWTIP-QFKVYJATSA-N 443.968 3.745 0 1 IHAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCSc3cc(Cl)ccc32)CC1 101441349 UWXRLNVKNZEBFP-MAEOIBBWSA-N 446.082 3.728 0 1 IHAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC(C(=O)c3ccccc3)CC1)=N2 101752282 SVDDAHRMGIRNKU-SSEXGKCCSA-N 427.526 3.757 0 1 IHAF CCCCc1ccc(CCc2ccc(CC[C@](N)(CO)COP(=O)(O)O)cc2)cc1 103301184 YLHCOVKPUCYDJB-QHCPKHFHSA-N 435.501 3.546 0 1 IHAF NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cccc(Cl)n4)c3)ncnc12 114346497 JKJUIAJEDWYGAG-UHFFFAOYSA-N 432.871 3.642 0 1 IHAF O=C(CCC(F)(F)F)N1CC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166539628 SCJCNTNQRFZBIM-LJQANCHMSA-N 448.445 3.952 0 1 IHAF CC[C@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C 200480019 AMKRUSAWHXIGES-QUZZAMIASA-N 438.012 3.908 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(C(C)(F)F)c(Cl)c1 221677097 FXEUSGVGTLCLKW-IGJMFERPSA-N 445.829 3.655 0 1 IHAF O=C(O)C[C@H](NC(=O)c1cnc(NCCO)c(Cl)c1)c1ccc(-c2ccccc2)cc1 261074634 ARAYCFWESIEBQQ-FQEVSTJZSA-N 439.899 3.752 0 1 IHAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(Br)ccc(Br)c3[nH]2)o1 586931833 LPWFQTJGBXGBDP-UHFFFAOYSA-N 449.124 3.598 0 1 IHAF O=[S@@](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)C(c1ccccc1)c1ccccc1 586961971 ZWPRSDXWNQKONU-NDEPHWFRSA-N 426.519 3.848 0 1 IHAF Cc1csc([C@@](O)(Cc2nc3c(F)cnc(Br)c3[nH]2)C(F)(F)F)n1 587094083 JMGQRJKTTUJNPX-LBPRGKRZSA-N 425.205 3.617 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762139 XGJGFRSBSNOGCC-LRTDBIEQSA-N 444.304 3.831 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587771049 UZYWGNXVZNSSBQ-MCMMXHMISA-N 448.380 3.929 0 1 IHAF CC(C)(C)OC(=O)N1CC(C)([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)C1 962656619 BLQDJEHFJXYUFD-MHECFPHRSA-N 425.529 3.632 0 1 IHAF COc1cc(OC)cc([C@@]2(c3cccc(C)n3)NCCc3ccc(C(=O)N(C)C)cc32)c1 962926523 PLUBRVZASNZUIC-AREMUKBSSA-N 431.536 3.547 0 1 IHAF COc1ccnc([C@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963447684 MPVKAEURAXDBDG-HFZDXXHNSA-N 441.487 3.987 0 1 IHAF CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H]1CC[C@H](NC(C)=O)CC1 1772635034 KYQAYXJARQZWAG-SHTZXODSSA-N 438.557 3.654 0 1 IHAF CN1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1 1857574266 RPQJCMRMDMKQDV-PXNMLYILSA-N 441.347 3.541 0 1 IHAF Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN3CCNCC3)c2c1 1857748917 JUNOVRREJZFKJQ-UHFFFAOYSA-N 433.575 3.952 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2 2356693445 ILVZNZHXRYGRGV-OURJSNCQSA-N 448.644 3.880 0 1 IHAF O=C(Nc1ccc(F)cc1)[C@@H](c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1 95599550 KKSODMRHOVJXKS-OAQYLSRUSA-N 425.435 3.696 0 3 IHAF COc1ccc(N2C(=O)CC[C@@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 4757164 RTQQXZYIUMYRHD-XJUOHMSHSA-N 426.488 3.614 0 1 IHAF CC/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1 13442347 SJWKALORVHFYTP-NXVVXOECSA-N 448.548 3.717 0 1 IHAF CN(C)C[C@@H]1C[C@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964972 RQPHHSMTRPXWJL-MAUKXSAKSA-N 446.544 3.869 0 1 IHAF Cc1ccc2c(c1)OC[C@@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]1O)O2 26153139 DKVKSKXAJRIWHG-ICDLOCKISA-N 428.525 3.640 0 1 IHAF COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1 43080678 ALKUUIDKRJZTBK-KRWDZBQOSA-N 436.511 3.620 0 1 IHAF COc1ccccc1CCNc1nc(N2CCSCC2)nc2cc(OC)c(OC)cc12 82127555 SZVMFHQQAFYYGY-UHFFFAOYSA-N 440.569 3.863 0 1 IHAF CN(c1ccc([C@@](O)(c2nccs2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 84687168 UCZDQYJULUTAJR-QGZVFWFLSA-N 428.457 3.766 0 1 IHAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95871390 VHRXQFCVUUZWJJ-BFLUCZKCSA-N 444.506 3.612 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)NC(C)C)CCCCN4[C@H]3CO)cc2)c1 95873953 FXRYMTSBZMVEHX-DSITVLBTSA-N 437.584 3.705 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1 95875322 QXOMSULLTMTKRP-PFBJBMPXSA-N 428.580 3.877 0 1 IHAF COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175366 IXYHZNSKAQRQHC-HNAYVOBHSA-N 433.533 3.917 0 1 IHAF COc1ccc([C@@H]2C[C@@H](O)[C@@]3(O)c4c(OC)cc(OC)cc4O[C@@]23c2ccccc2)cc1 96902266 FXIVRQSTASAPGO-HCBGRYSISA-N 434.488 3.736 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1 100277088 HPXLOTULBKLEJC-UXHICEINSA-N 433.489 3.733 0 1 IHAF O=C(c1ccccc1)N1CCC2(CCCN(C(=O)N3CCCN(C4CCC4)CC3)C2)CC1 103244069 BRBBMJRDWFBQSF-UHFFFAOYSA-N 438.616 3.685 0 1 IHAF CC(C)Nc1nc(-c2ccc(N3CCC(N4CCCC4)CC3)cc2)cc2ncn(C)c(=O)c12 115624340 LESMCQYCODIECA-UHFFFAOYSA-N 446.599 3.880 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936921 BTSHHJQHTVNSLW-GBDRWLNKSA-N 446.628 3.944 0 1 IHAF endogenous,in-man O=C(OCC[18F])[C@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@@H]2CC[C@H]1N2 139184470 RXBAZUHMGOEBGO-SHRNDJQLSA-N 428.276 3.829 0 1 IHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(N)N2CC3(CC3)CN=C21 199087552 UEVLSFQRXXKYKI-PZPSAWLHSA-N 443.389 3.599 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](NC(C)=O)CC2 202731968 POZVSLDMQOSFMI-RPBOFIJWSA-N 442.625 3.726 0 1 IHAF Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@@H]2CCc3ccccc3C2)CC1 253677900 PWXNVDVJYGFOJJ-NJDAHSKKSA-N 441.641 3.748 0 1 IHAF O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)c1cccs1 299871974 ZPRRAHRIDMLJKP-UHFFFAOYSA-N 449.579 3.638 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)ncc4[nH]3)CC2)cc1 586955280 OMXGQOHDBOLEDB-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(Cl)ncnc3[nH]2)C[C@H](C)O1 586968344 NAZLRWNDPCEUPM-RYUDHWBXSA-N 441.948 3.855 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OCCO4)[C@H]1c1ccc(F)cc1 587352851 YMAIQTGRYPTOFJ-URXFXBBRSA-N 433.391 3.509 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)nc1OC 587764615 AJHISTQPDGYVDZ-DGIBIBHMSA-N 425.298 3.807 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768153 KTTMKBVYMZSRCU-ZQWRNJAYSA-N 430.321 3.753 0 1 IHAF CN1CCN(Cc2cccc([C@@]3(C4CCC4)NC[C@@H]4CC(=O)N(C)c5cccc3c54)c2)CC1 963024720 LKOJXYQCTLARIF-RBTNQOKQSA-N 444.623 3.531 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C 963632676 GOPZDVKHVCCJGA-UBABKYLISA-N 446.588 3.869 0 1 IHAF Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cccc4cnccc34)CC2)cc1Cl 1857583174 YPANLSRXQMAZPA-UHFFFAOYSA-N 444.944 3.735 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@H]2[C@H]1O 2356552800 COVOPPXLDJVUSC-NLFUHAAWSA-N 448.644 3.735 0 1 IHAF O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 4971983 LSWGJZPXHUVMQF-UHFFFAOYSA-N 427.570 3.642 0 3 IHAF O=C(OCCCc1cccnc1)[C@H]1CCCN1C(=S)NC1C2CC3CC(C2)CC1C3 27559244 MKZMRCHVXDSLET-ROCCCLLUSA-N 427.614 3.721 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CC1CC1 36271213 ZGFXSRVXZARDSQ-ZJPYXAASSA-N 425.310 3.811 0 1 IHAF CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(C)(=O)=O)CCN(C3CCCC3)C2)CC1 36479038 MPUHRMVUUZAIMH-UHFFFAOYSA-N 443.613 3.622 0 1 IHAF COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1 40465240 KEUAPJHQRRDFET-HOYKHHGWSA-N 429.582 3.781 0 1 IHAF Cn1cnc2c(NCCO)nc(-c3cccc(NC(=O)Nc4cccc(Cl)c4)c3)nc21 49785193 CFXZKBRIMWYDBN-UHFFFAOYSA-N 437.891 3.732 0 1 IHAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)F)c2)C1=O 64511866 QCXKTZFBYUONCU-HXUWFJFHSA-N 425.382 3.562 0 1 IHAF CCCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196351 LFEVSRRVONMLTM-UHFFFAOYSA-N 426.483 3.950 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82199204 MZROQCOTIXPQTN-RTWAWAEBSA-N 448.604 3.729 0 1 IHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 95574461 VQZWPIINZBSRRA-UHFFFAOYSA-N 429.528 3.839 0 1 IHAF CCOCCn1cc(-c2ccc(N3CCC(N4CCc5ccc(F)cc54)CC3)nn2)cn1 103242951 GODHGFJPVLWMCD-UHFFFAOYSA-N 436.535 3.547 0 1 IHAF CC[C@H](NC(=O)C1CCC(C/N=c2/c(N3CCCCC3)c(O)c2=O)CC1)c1cccs1 103533709 VVBNDLCNZGPPKE-USAWRYJGSA-N 443.613 3.654 0 1 IHAF Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(CCCCCCn2ccnc2)cc1 199948028 TWSQQFRAEZLDCC-UHFFFAOYSA-N 429.590 3.862 0 1 IHAF Cc1cc(NC(=O)c2ncc(Cl)cc2F)cc([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1F 226096355 RGYGKMWXQDBSCB-VARDARPISA-N 442.800 3.768 0 1 IHAF C/C(=C\[C@@H](O)[C@@H](O)[C@@H](C)C1=CC[C@]2(C)C[C@H]3[C@@H](C)CC[C@H]3C(C(=O)O)=CC[C@@H]12)C(=O)O 238754590 XHFDLHDZJBWKEA-YCGJDFJISA-N 432.557 3.795 0 1 IHAF CCN1CCN(c2cc3[nH]c(C(=O)[C@]4(C)CC[C@@H](NC(=O)OC)CC4)nc3cc2C)CC1 253668185 WGBOTEMLMSBMCJ-WVQHILGCSA-N 441.576 3.501 0 1 IHAF C[C@H]1[C@H]2[C@H](CC3=C4CC[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255285754 YWKZAKYBXLUYHQ-CHEVPHSHSA-N 446.628 3.944 0 1 IHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2cccc(C)c2)C1 299881728 ONHNLKOPMHOOES-SFHLNBCPSA-N 449.599 3.804 0 1 IHAF CN(Cc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1)S(=O)(=O)c1cccnc1 586928856 MBQQDUHXEVVCRH-UHFFFAOYSA-N 449.252 3.560 0 1 IHAF COc1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cn1 587108342 IVBNZCSQHMTIEH-CQSZACIVSA-N 426.420 3.511 0 1 IHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1 587391639 SSOGUTIQJLUZNG-NRFANRHFSA-N 434.448 3.648 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)c(Cl)c1)C(O)O 587549337 ZMTNJAAQJXMOPI-UWJYYQICSA-N 433.243 3.867 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2ccccc2F)N1 587726904 MCHILWGDQZSMJH-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cncn1-c1ccc(F)cc1 587867603 KXOXZMQZJJPHSU-UHFFFAOYSA-N 431.349 3.986 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2 587873023 TWZMYOPAWZNVJK-IWENEADUSA-N 436.491 3.710 0 1 IHAF CN(c1ccc(-c2csc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923665 CKRDXHGTSSEPNP-OAHLLOKOSA-N 437.587 3.930 0 1 IHAF COc1cc(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1OC 962637469 MBKARCSPPAWOBB-WMLDXEAASA-N 431.794 3.944 0 1 IHAF Cc1cc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc(C)c1OCC(=O)NC(C)(C)C 963031371 UBHBSUWSVBSKTL-KOSHJBKYSA-N 435.568 3.740 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 963232565 OOAPEDFVJIUYBM-ZWKOTPCHSA-N 428.370 3.698 0 1 IHAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963636332 QEHQKGVLQZSAKT-MQNRADLISA-N 441.524 3.595 0 1 IHAF COc1ccc2[nH]c3c(c(=NCc4ccc(OC)c(Cl)c4)c2c1)CN(C(C)=O)CC3 1772638571 UVKHURKPNNKNKJ-UHFFFAOYSA-N 425.916 3.844 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccccn2)c1 1772658062 PXNYQMOBCTVEKM-MRXNPFEDSA-N 444.413 3.866 0 1 IHAF CCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O 1857574181 LFHHKTIEVDNHCI-HSALFYBXSA-N 449.594 3.962 0 1 IHAF OC[C@H]1CCCCN1c1nc2ccccc2c(=NCCc2ccc(Br)cc2)[nH]1 1857603038 WSHNDWQZNGVNFP-GOSISDBHSA-N 441.373 3.820 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCC(CO)(CO)O2 2356775748 ALWIMEGFKSOEQI-KBUYPKECSA-N 446.628 3.801 0 1 IHAF Cc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c3n2CCCCC3)cc1 9406742 JUSRMDXLQKRQFP-UHFFFAOYSA-N 432.524 3.776 0 1 IHAF O=C(CCc1nc2ncccc2c(=O)n1Cc1ccccc1)NCc1ccccc1Cl 9407561 UGRZLYOHXAOIFZ-UHFFFAOYSA-N 432.911 3.742 0 1 IHAF COC(=O)[C@]1(O)C(=O)c2c(cc(C)c(Br)c2O)[C@@H]2[C@@H](C(C)C)CC[C@@]21C 15267023 ZUMYUUHSQZYLPD-MMAVIJNCSA-N 425.319 3.719 0 1 IHAF biogenic CC(=O)C1=NN(c2cc(F)ccc2F)C[C@@]1(CCCN1CCOCC1)c1ccccc1 28953421 ASSAXYGADPLJMQ-DEOSSOPVSA-N 427.495 3.780 0 1 IHAF O=S(=O)(c1cccs1)N1CCC(N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 29125458 ZZXWBPCXSVEBFQ-UHFFFAOYSA-N 441.018 3.538 0 1 IHAF CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC2CCCCC2)cc2[nH]ccc12 53229029 VOBSYDSVNPUISJ-AHWVRZQESA-N 448.611 3.858 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085489 LZMCYMCRHUHAHO-WMZOPIPTSA-N 433.961 3.706 0 1 IHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3cccs3)c2cc1OC 82119708 OULANDTZSJDICI-UHFFFAOYSA-N 441.557 3.745 0 1 IHAF COc1ccccc1-n1nc(OC2CN(C(=O)N(C)OC)C2)cc1-c1ccc(Cl)cc1 145004749 YZIYDQGNWSHQSD-UHFFFAOYSA-N 442.903 3.878 0 1 IHAF O=C(Cc1nc2cc(Cl)ccc2[nH]1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 169302641 AZQMXTQICGNFIK-UHFFFAOYSA-N 447.929 3.655 0 1 IHAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2sccc2Cl)CC3)n1 169702267 OANOCAREUKJQGL-UHFFFAOYSA-N 441.948 3.944 0 1 IHAF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 238736959 DQHCVJQZPHDDTB-NAPWNJBHSA-N 434.573 3.824 0 1 IHAF CC1=C[C@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 238766308 IPAOSRZLXCPVNC-BKKYRAIMSA-N 436.548 3.708 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255287674 ZRIGWQMDPBPSHA-PXXDTPRVSA-N 448.644 3.880 0 1 IHAF N[C@@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944397 PVHRBHRPALQQPM-IBGZPJMESA-N 441.538 3.536 0 1 IHAF CCS(=O)(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1 587125310 PGCHDGRHNIGWKC-UHFFFAOYSA-N 447.460 3.593 0 1 IHAF O=S(=O)(Nc1ccc(F)cc1)c1ccsc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 587167417 MTHPJTPLFOKLAO-UHFFFAOYSA-N 429.458 3.813 0 1 IHAF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(C(=O)OC)c(OC)c4[nH]3)c2)c1 587232686 ZONSQQOLZJQPRQ-UHFFFAOYSA-N 429.476 3.976 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)([C@@H](C)n1cc(C(F)(F)F)ccc1=O)O2 587383030 QIFJQFJKDQSZNL-SCQDKCEXSA-N 435.446 3.798 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCN(C(C)=O)CC4)c(Cl)c1)[C@@H](C2)C3=O 587422645 QZTLQPXNVLMZKI-MHECFPHRSA-N 440.927 3.680 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cnn(-c3cccc(Cl)c3)n2)N1 962629037 GOLJCUJKFWFHRS-NVXWUHKLSA-N 438.793 3.508 0 1 IHAF CN1C(=O)C[C@H]2CNC3(CCN(Cc4ccccc4Br)CC3)c3cccc1c32 963018760 CLIXEPPLPGWMQO-KRWDZBQOSA-N 440.385 3.994 0 1 IHAF N[C@H]1CCN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cccnc2)C1 1772577496 JPQZGNZVHOQQGI-INIZCTEOSA-N 443.429 3.832 0 1 IHAF CC(C)(C)NC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)cc4)C3)n2)c1 1772593206 SYYVXAJIVBWQMV-UHFFFAOYSA-N 436.491 3.550 0 1 IHAF COc1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC2(C4CC4)CC2)C3)cc1 1772615848 OSAHNKIKSXXOPO-UHFFFAOYSA-N 434.540 3.608 0 1 IHAF O=C1Nc2ccc3ncsc3c2C1=CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1857623713 GCYXEGSPUDSZJY-UHFFFAOYSA-N 449.517 3.897 0 1 IHAF CCc1nc2ccc(C(=O)N(CC)CCN(C)C)cn2c1N(C)Cc1ccc(OC)cc1 61926518 RMMOEWQPUKTUIU-UHFFFAOYSA-N 437.588 3.565 0 3 IHAF CCN1C(SCC(=O)Nc2ccc(OC)c(OC)c2)=NN/C1=C1\C=Nc2ccccc21 103918538 DHWAIYKZHSPDFU-PGMHBOJBSA-N 437.525 3.656 0 3 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374489 GEOMINBWFXSCOW-ZAJAUZIHSA-N 444.524 3.631 0 1 IHAF in-man CN(CCc1ccccc1)C(=O)CN1C=C(C(=O)O)[C@@H]2C1=CC=C[C@H]2OCc1ccccc1 27209649 LPHFPMHARZGRJZ-AOYPEHQESA-N 444.531 3.627 0 1 IHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1CN1CCC2(CC1)OCCO2 27553274 RDCFOCHNIDSNRC-QGZVFWFLSA-N 427.372 3.756 0 1 IHAF CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 27631112 VOZHMAYHYHEWBW-AIRHJFMQSA-N 444.568 3.784 0 1 IHAF O=C(Nc1ccc2c(cnn2CCN2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1 28525171 OGOPSZFRZRFQJT-UHFFFAOYSA-N 446.599 3.918 0 1 IHAF Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ccc1OCc1cccc(Cl)c1 40410257 DTLBYQYQJWIPEF-QFIPXVFZSA-N 442.943 3.691 0 1 IHAF COc1cccc([C@@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 40763341 WLSHLUSAEVHZGP-DPZBCOQUSA-N 434.580 3.821 0 1 IHAF COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12 43079444 KRVMUJILUZQWCW-KRWDZBQOSA-N 436.511 3.620 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccccc2)c2ccccc12 73225003 KISJLLMSMLIFIW-JOCHJYFZSA-N 448.548 3.750 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82209881 AXGBDDJXUVDFIT-SFTDATJTSA-N 434.577 3.783 0 1 IHAF O=C(c1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95664992 KPVCTMHNKVZWQT-XMZAYOKVSA-N 438.527 3.668 0 1 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95893295 NKAPGTMPGWIJQI-AKFKNWHVSA-N 434.536 3.591 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(F)cc1)C2 100899268 DPMXOIFDTSTMKM-UHPZSHDNSA-N 429.273 3.884 0 1 IHAF CCCc1c(-c2ccccn2)noc1-c1nc(-c2ccc(CN3CC(C(=O)O)C3)cc2)no1 113755916 SLRXSFQHNXRKQK-UHFFFAOYSA-N 445.479 3.923 0 1 IHAF CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)sc(C)c1-c1ccc(F)cc1 169689726 URUDGDDQSSVEET-YALNPMBYSA-N 447.484 3.856 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253588049 GHCZAUBVMUEKKP-PKEUIFFESA-N 449.632 3.594 0 1 IHAF endogenous,in-man CC(=O)[C@H]1[C@H](O)C[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 255263617 RVVLLKYLBUUJGM-PHDYZPGPSA-N 432.557 3.902 0 1 IHAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 255278170 WVULKSPCQVQLCU-AXKICPJOSA-N 449.632 3.594 0 1 IHAF CCOC(=O)C[C@@]1(c2[nH]c(C)c(C(=O)OCC)c2C)CC(=O)c2cc(C)cc(N)c2O1 587396791 PHMHCCVGIGYLKW-HSZRJFAPSA-N 428.485 3.513 0 1 IHAF C[C@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556269 JCAGMAQYQRGMPL-SIKLNZKXSA-N 443.452 3.780 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587566 NGSHNMRUYIXNSE-CPJSRVTESA-N 444.443 3.769 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CN(CC(=O)O)C=C2Cl 587702067 CVFDCDWPKQCCKI-MRVPVSSYSA-N 436.108 3.878 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587727571 OFSCGYWUZOAHRM-XUSGNXJCSA-N 449.295 3.654 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730686 XMDZZONCHZTXAF-YBTHPKLGSA-N 438.268 3.903 0 1 IHAF C[C@H]1CN(c2ccc3nc(-c4cccc5c4OCO5)c(-c4ccncc4)n3n2)C[C@@H](C)N1C 653754356 YDPWORWQAOLKQD-CALCHBBNSA-N 442.523 3.716 0 1 IHAF COC(=O)Cn1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962673391 UPHDZGUNSWEQHD-ZEQKJWHPSA-N 443.503 3.551 0 1 IHAF COc1ccc(S(=O)(=O)c2[nH]c3cc(C)ccc3c2I)cc1 1857550126 BXTKAYWZBQRTON-UHFFFAOYSA-N 427.263 3.922 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356288432 DHWOKRBYMSVEGP-GIWBLDEGSA-N 425.529 3.779 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356654378 SZMNSNNCTHEFOE-NXKIZPJCSA-N 432.557 3.621 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274871 UMKKHSDQCZGTPJ-HJNYFJLDSA-N 429.561 3.884 0 1 IHAF C[C@H](NCCc1ccc(N(CC(=O)O)Cc2ccccc2)cc1)[C@H](O)c1ccc(O)cc1 13862638 COCADCWEWYXGFA-SIBVEZHUSA-N 434.536 3.738 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5 29243221 UAJHQGGBORDTST-TVLPHGAVSA-N 445.575 3.583 0 1 IHAF COc1cccc(Cc2cc(C)nn(CCOc3ccc(Br)cc3)c2=O)c1 42921471 CUNYHEKKPKTSEM-UHFFFAOYSA-N 429.314 3.993 0 1 IHAF CCCc1ccc(C(=O)N2[C@@H](c3nccs3)[C@H](C(N)=O)C[C@@]2(CC(C)C)C(=O)O)cc1 45168121 JBAWXMHSBSNDCS-PNCHPQGNSA-N 443.569 3.654 0 1 IHAF CS(=O)(=O)Nc1ccc(OCCN2CCN(c3ccc(Cl)c(Cl)c3)C2=O)cc1 45354342 FKDIDCUKBIATHN-UHFFFAOYSA-N 444.340 3.686 0 1 IHAF COc1c(O)c(CCc2cccc(CCO)c2)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O 85633002 DXKKPOGUCCATSA-UHFFFAOYSA-N 448.471 3.905 0 1 IHAF biogenic,in-vitro Cc1nc2ccc(C(=O)NCCN3CCCC3)cc2n2c(-c3ccccc3Cl)nnc12 95594727 KTVOIZSPBSYWIC-UHFFFAOYSA-N 434.931 3.732 0 1 IHAF COC(=O)c1c(CNC(=O)c2ccncc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170228 ZPVWJELQRHLCLO-UHFFFAOYSA-N 447.878 3.756 0 1 IHAF CNc1ccc(-c2nc(=O)n(CCCOC)c3c2oc2ccc(-c4cnn(C)c4)cc23)cn1 103129521 XLPWWYXPUOQJRK-UHFFFAOYSA-N 444.495 3.683 0 1 IHAF Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(-c3cn[nH]c3)cc2o1 103248520 FWWNOODAUDEKQB-UHFFFAOYSA-N 426.484 3.650 0 1 IHAF CCN(C(=O)COC)c1cc(C(=O)N[C@@H](C)c2cnccn2)cc(-c2ccc(C)cc2)c1 142877428 SUMHGIWZFGXOBK-SFHVURJKSA-N 432.524 3.942 0 1 IHAF COc1cc(F)ccc1Oc1nc2ccccc2nc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 143432395 ZQBFNVOMTKSWEN-UHFFFAOYSA-N 445.410 3.992 0 1 IHAF CC(=O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c1 168338234 ZXSFGGSTONOHHU-UEQSERJNSA-N 449.595 3.648 0 1 IHAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1ccccc1OCCO 169695449 GNYSVKCVQFKSEQ-PKTZIBPZSA-N 447.487 3.816 0 1 IHAF CCN(CC)C(=O)Cn1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c-2c1=O 169730465 MMIUJKNRKDUBEH-UHFFFAOYSA-N 435.355 3.891 0 1 IHAF C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@@]43CO)N2C1 255269088 SUXOAOUIWWNLHR-CHKTXLTHSA-N 429.645 3.598 0 1 IHAF C[C@@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582494 LOIYOGSETXHDBJ-RDGATRHJSA-N 427.412 3.699 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587728550 AUEUSQPYMMJBSD-BBATYDOGSA-N 430.314 3.550 0 1 IHAF Cc1cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c(C)n1CCCN(C)C 962647174 UXKGOMXMXLUEEC-ZEQKJWHPSA-N 434.584 3.793 0 1 IHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCc1ccncc1 1772573940 SMPHAPFHBSQQLX-UHFFFAOYSA-N 425.558 3.593 0 1 IHAF CCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(F)c(C)c2Cl)c1 1772587156 SVLKQOVNUKFHLT-UHFFFAOYSA-N 433.911 3.968 0 1 IHAF Nc1c(C(c2ccc(O)cc2)c2c(N)c3ccccc3oc2=O)c(=O)oc2ccccc12 1857567114 ALFRFDDUVFTUJQ-UHFFFAOYSA-N 426.428 3.950 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)on1 61929446 LRVZWZDGYUTNGH-MRXNPFEDSA-N 425.485 3.942 0 3 IHAF COc1ccc(C(C)=O)cc1Cn1c(C)c(C(=O)N(C)Cc2ccc(F)cc2)sc1=O 206055286 GHTRMHYDIYLRHW-UHFFFAOYSA-N 442.512 3.889 0 3 IHAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCN2S(C)(=O)=O 13761429 MEOJGBDHYIOFKS-FQEVSTJZSA-N 428.598 3.612 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@@H](C)C(=O)NCc1ccco1)C2 25206309 ZGOGXSUIKYANAS-CTNGQTDRSA-N 440.584 3.665 0 1 IHAF biogenic CCCCCC(=O)NC(C)(C)C(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26491719 PBQRCQNGJVQACS-KPHWSUDOSA-N 436.593 3.573 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27213490 JQAOQCLURTZPSU-UROMCULISA-N 448.600 3.804 0 1 IHAF O=C1NCN(c2ccc(F)cc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2 28563883 RMOCKQNODIYQGC-RCZVLFRGSA-N 441.522 3.524 0 1 IHAF C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 32731789 RVEDZZUDBQELOL-HDMKZQKVSA-N 441.494 3.943 0 1 IHAF COc1cccc(C2(c3cccc(OC)c3)NC(=N)N(CCCc3ccccc3)C2=O)c1 45226537 OLIBBTWGAKFVKG-UHFFFAOYSA-N 429.520 3.947 0 1 IHAF COc1ccc2nccc([C@@H](O)CNCCCN(C)CCOc3cc(F)cc(F)c3)c2c1 45229686 CRMJFEMLEMWZQK-DEOSSOPVSA-N 445.510 3.546 0 1 IHAF CN(C(=O)[C@]1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1 66252111 UILSBGCHDOPRQV-WXTAPIANSA-N 449.526 3.944 0 1 IHAF CCN(C)C(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(-c2ccccc2)cc1 82154202 RKZXMDSGBYCNIL-UHFFFAOYSA-N 443.551 3.571 0 1 IHAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCCC2)c1 95893719 RJDCFHZUFBFJNX-SMIHKQSGSA-N 426.582 3.523 0 1 IHAF COc1ccc(-n2ncc3c2C(C)(C)CCN([C@H]2[C@H]4CC5C[C@@H]2C[C@@](O)(C5)C4)C3=O)cc1 101668410 XIBIIXAMIWORAE-LYUZPKLYSA-N 435.568 3.944 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(Cc3ccccc3C(F)(F)F)C2=O)cn1 115730943 PQHDPYMLNTWQEF-UHFFFAOYSA-N 433.390 3.524 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(OCCN(C)C)n2)on1 117124277 OJZDPBNYFYWVOT-UHFFFAOYSA-N 428.541 3.731 0 1 IHAF Cc1cnnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1 139596650 JNWWSXCTQXGEBH-UHFFFAOYSA-N 427.390 3.846 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2CCC3(CCC3)CC2)cc1F 216239865 RVIAEAOKNGFYEC-UHFFFAOYSA-N 444.956 3.899 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OC[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)cc1F 216265591 AWRUPTLQWNGDPM-ZTFRIQLXSA-N 443.487 3.985 0 1 IHAF COc1ncc(Cl)cc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12 225129576 VFDBSJZOJRKJES-UHFFFAOYSA-N 433.902 3.611 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257449789 IWRHKMTUIIDCDO-WLCUJNCKSA-N 448.644 3.880 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916485 MPMXMDNTFLFMPZ-WZONZLPQSA-N 441.553 3.810 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cnc(OC)cc5[nH]4)[nH]c23)cc1 586952819 ICNVYPQCZHBDLU-UHFFFAOYSA-N 449.492 3.924 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(CCO)cc3[nH]2)ccc1Cl 586962828 AZZPHGZSEPLCEW-UHFFFAOYSA-N 441.944 3.882 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCCN3CCOCC3)c(OC)c2)N1 962949147 PIRZVKTZPMMNQC-CLOONOSVSA-N 435.568 3.901 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@H]2OCO[C@@H]2C1 1772596085 HUMHMEVVAKTEEF-QZTJIDSGSA-N 431.370 3.638 0 1 IHAF C[C@@H]1CCN(c2ccc3nc(-c4cccc(OC(F)F)c4)[nH]c3n2)C[C@H]1C(=O)N(C)C 1772649404 PAPDNSDVTTUGHV-CZUORRHYSA-N 429.471 3.777 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1 1857535097 WZTHJWNYBIKZNF-UHFFFAOYSA-N 431.349 3.627 0 1 IHAF C=CC(=O)NCc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1 1857651236 CRSVKQFFZPGSSV-KRWDZBQOSA-N 431.536 3.612 0 1 IHAF O=c1oc2cc(O)ccc2c(O)c1C(c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O 5822729 VVWWDJLASYYMNG-UHFFFAOYSA-N 444.395 3.902 0 1 IHAF CC(C)=C/C=C/[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c2O 14696686 BTLXHAVSFCDQMB-HSKHVHMGSA-N 432.557 3.658 0 1 IHAF O=C1c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C2N1CC(F)(F)F 28524539 WHQRMTCBEHEOIT-QGZVFWFLSA-N 439.441 3.806 0 1 IHAF COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)NC(=N)N(C)C2=O)c1 35269190 OFPOWFKJFLXISF-KURNWNDPSA-N 429.467 3.968 0 1 IHAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3)c3ccccc32)CC1 36188218 ZIMDNWHAJYFSOW-UHFFFAOYSA-N 446.942 3.857 0 1 IHAF O=C(NCC1CCN(CCc2ccccc2)CC1)c1cn(Cc2ccccc2Cl)nn1 58523737 FYIKPZZPTVYUPI-UHFFFAOYSA-N 437.975 3.664 0 1 IHAF CN1CCN(C(=O)c2cc(-c3ccc4c(c3)Cc3cn[nH]c3-4)c(-c3ccncc3)o2)CC1 64510540 KTLARTYRCYUKMW-UHFFFAOYSA-N 425.492 3.691 0 1 IHAF CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c3ccccc3nc-2c1O 101803863 URMNEGXFWPCEBL-UHFFFAOYSA-N 447.564 3.703 0 1 IHAF Fc1ccc(OC2CN(c3cncc4nnc(-c5ccc(OC(F)F)cc5)n34)C2)cc1F 103302996 QERLPIHUXGRHKE-UHFFFAOYSA-N 445.376 3.939 0 1 IHAF CN(CC(=O)O)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764974 MGAZRKNRWXULNC-UHFFFAOYSA-N 426.561 3.667 0 1 IHAF CC1=C(N(CCC(F)(F)F)S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc21 115233366 SXICNSYMPFOIFR-UHFFFAOYSA-N 431.457 3.806 0 1 IHAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2N1 116252378 ONNASYFWYZONLS-QFIPXVFZSA-N 440.377 3.890 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCN(C)CC3)c2n1 224087909 CNYJTBHMNLHACD-UHFFFAOYSA-N 444.543 3.684 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OC[C@]23CCCC[C@@H]2C3(F)F)cc1F 261091105 DNBLSWMYCDCXHY-DOTOQJQBSA-N 437.867 3.905 0 1 IHAF CCOC(=O)[C@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424591 POSQQMJEOFTECI-JLTOFOAXSA-N 435.245 3.803 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1c(I)cnn1C)CC2=O 587470745 HUQCTUVDCWJKQD-QGZVFWFLSA-N 426.254 3.563 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccsc2N(C(C)C)C(=O)[C@@H]1C(=O)OC 587494069 HWDDFWRKMSLANE-JPYJTQIMSA-N 443.521 3.811 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606434 CLZGHZXMHNKYCJ-BWKNWUBXSA-N 432.428 3.747 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799571 SIDTZQVIJYYMHQ-HXPMCKFVSA-N 430.314 3.614 0 1 IHAF CCOC(=O)[C@@H](C(=O)c1ccccc1NC(C)=O)[C@]1(C)NCCc2ccc(F)c(C)c21 962093584 QBNBKSWPBLGKFW-ZJSXRUAMSA-N 426.488 3.516 0 1 IHAF COc1ccc([C@]2(CCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1F 962732181 XWUYLWBMKSDEAZ-JXFKEZNVSA-N 425.378 3.588 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H]2CNC[C@@H]2C1 1772585463 LRHWMSBOYROARN-GASCZTMLSA-N 428.414 3.732 0 1 IHAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(N(C)Cc2cccc(F)c2)n1 1857765398 IAQCQLHEQBZNOC-UHFFFAOYSA-N 429.324 3.599 0 1 IHAF COCc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)o1 12764036 HKTIAQBCYBHUOK-HSZRJFAPSA-N 438.528 3.786 0 3 IHAF C[C@@H]1[C@H](CCC(C)(C)O)O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]12 263590664 GLFCGZPFUUQBJC-BCCAQCDWSA-N 448.644 3.721 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1 4207334 SQKHVEGXNYXOIB-UNMCSNQZSA-N 425.916 3.561 0 1 IHAF CC(=O)C1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)Nc2cccc(C)c2)CC1 26823983 IZMKGXPVBDLRPY-HSZRJFAPSA-N 437.540 3.530 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cn(C)c3ccccc13)CC2 28007937 VGZVFHAGTWIPQM-UHFFFAOYSA-N 449.595 3.687 0 1 IHAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)C(C)(C)C)CC2 28769517 ADAQEBBJZRFNQW-KRWDZBQOSA-N 441.524 3.898 0 1 IHAF C[C@H](Oc1ccc(Oc2cnc3ccc(I)cc3n2)cc1)C(=O)O 29478688 PPLDRBXYRIDJRA-JTQLQIEISA-N 436.205 3.879 0 1 IHAF CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1 40933307 GACNDIIZOZQWCU-UHFFFAOYSA-N 439.537 3.732 0 1 IHAF Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)s3)[nH]c2=O)cn1 45324638 NKBQGJGTYUGEHS-UHFFFAOYSA-N 429.615 3.533 0 1 IHAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N3CCCC3)n2)cc1 82066851 IHTLCCCUQJTCRD-UHFFFAOYSA-N 437.500 3.902 0 1 IHAF CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082214 MQOOGWRKCNMEFE-LJQANCHMSA-N 432.590 3.964 0 1 IHAF COc1cccc(CNc2nc(NCCCn3ccnc3)nc3cc(OC)c(OC)cc23)c1 82126496 FQNYIADIPZJHCV-UHFFFAOYSA-N 448.527 3.966 0 1 IHAF COc1ccc2c(Oc3cnc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1 84616401 FSFLUUXFGRLPMG-UHFFFAOYSA-N 433.468 3.662 0 1 IHAF CO[C@]1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1 84651866 MMDISRMOZJISAM-HSZRJFAPSA-N 442.633 3.530 0 1 IHAF Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4)c3)c12 84729319 MGNAPJSCPJHUFP-UHFFFAOYSA-N 435.875 3.539 0 1 IHAF CO[C@@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 95594114 VMJUDXSWGXRDCN-KAQSZFGASA-N 432.992 3.567 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2 101102514 RSHUECPBXOMFTQ-IYYAYNBDSA-N 425.978 3.606 0 1 IHAF CCN1CCN(c2nc(Nc3ccccc3)nc(Oc3cc(=O)oc4ccccc34)n2)CC1 103207334 RXAQVNNMUIQDSP-UHFFFAOYSA-N 444.495 3.656 0 1 IHAF Cc1csc([C@@](C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1 103283808 DPHUWWUEQQHWPC-LJQANCHMSA-N 446.508 3.961 0 1 IHAF C[C@H](Oc1cc(C(=O)N[C@@H](C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146409680 PCLDQNWWFKZHCH-SJCJKPOMSA-N 427.467 3.665 0 1 IHAF COc1ccc(SCC(=O)NC[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C/C=C/CCCC(=O)O)cc1 169360069 NQMJGHAXAWFGIU-ASRAMFFCSA-N 433.570 3.898 0 1 IHAF O=S(=O)(c1ccc(Cl)c(-c2nc3cc(-n4cccn4)c(F)cc3[nH]2)c1)N1CCC1 586954900 AVMAEDVQELADOL-UHFFFAOYSA-N 431.880 3.603 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587839031 FUPCPSXAZXBJNJ-VOJFVSQTSA-N 439.350 3.534 0 1 IHAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCOCC4)cc3n2)cc1Cl 1857611406 ZJOCZFBHDVFDAF-UHFFFAOYSA-N 444.963 3.830 0 1 IHAF C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)CC1 1857769162 NKIPUROXQQAGAY-UHFFFAOYSA-N 444.491 3.600 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CCCF 4213568 HXWLAJVUJSVENX-YLFCFFPRSA-N 431.289 3.760 0 1 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4296952 HUGBYUOZHOTMBK-FSJXIACGSA-N 445.947 3.515 0 1 IHAF COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12 14951079 QYQFYCXVJNUNSF-XQFWAAQXSA-N 446.551 3.626 0 1 IHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NCC4CC4)nc32)c1 40951913 FUIDWXLLDCWFBC-UHFFFAOYSA-N 437.450 3.739 0 1 IHAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1coc(-c2ccc(C)cc2)n1 82073876 FTIABORXOKGZOU-UHFFFAOYSA-N 428.577 3.740 0 1 IHAF CO[C@@H](C)CC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100637078 WNWCKBDNVGFIPR-PCCBWWKXSA-N 429.605 3.719 0 1 IHAF CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cc1 168461036 GHZOGTBXNRVNNW-UEQSERJNSA-N 449.595 3.648 0 1 IHAF Cc1cncc(C(=O)Nc2cccc(CN3CCC(F)(C(=O)NC(C)(C)C)CC3)c2)c1 210577903 QCAWJCOEWCLHPB-UHFFFAOYSA-N 426.536 3.861 0 1 IHAF O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1)N1CCC1 225200075 ROPHIHFHZHDRLX-NSHDSACASA-N 437.550 3.675 0 1 IHAF C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1C(=O)C3 255286655 ZBHXMNUVFBOPTI-CPMVCBKASA-N 448.644 3.912 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](CO)c4cccc5cc[nH]c45)ncc23)ccn1 261123772 JYKZDDPLDORJKW-LJQANCHMSA-N 427.468 3.665 0 1 IHAF Nc1cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2cc1N 586956302 DWPLNNHBYFPRKI-UHFFFAOYSA-N 439.928 3.799 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587776170 BJNZPRQNFHCBHB-CHNSCGDPSA-N 445.288 3.926 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587810390 XALXJXPQOWGTFQ-FVINQWEUSA-N 438.293 3.856 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](O)SCC(=O)O)N1 587848766 XULJCQNGKFDTBA-CXWAGAITSA-N 440.334 3.502 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1ccc3nc(N)oc3c1)N(C(=O)c1ccccc1N)CC2 963140888 NLEYQEFVEVXLIN-JOCHJYFZSA-N 444.491 3.797 0 1 IHAF CC(=O)C[C@]1(c2ccc(Br)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227188 MUJBFBPNFXRSEU-IFMALSPDSA-N 439.309 3.819 0 1 IHAF COCOCC[C@H](NC(=O)OC(C)(C)C)[C@]1(CF)NCCc2c(OC)ccc(Cl)c21 963256492 CPQJTSDKYGAGOL-UWJYYQICSA-N 446.947 3.563 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(Cl)c2)C[C@@H]1c1cccs1 1772640156 ZDOYJTFSQDZROR-GOSISDBHSA-N 439.002 3.616 0 1 IHAF C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(=N)N1 1857540613 YCQCOERWQMZZQJ-UGSOOPFHSA-N 443.426 3.684 0 1 IHAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345203 MHHAGCKXSLPDOU-WEJUWSKQSA-N 445.512 3.795 0 1 IHAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc5ccccc5n4)C[C@@H]3F)[nH]c2c1 2356538780 QDIIZZIBGAYTCZ-PGRDOPGGSA-N 434.471 3.637 0 1 IHAF COc1ccc([C@@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27733084 KEBVWAWRPKKKAC-SFTDATJTSA-N 432.517 3.508 0 1 IHAF COc1ccc([C@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27734910 KIJGKBAEJLZRTN-WOJBJXKFSA-N 432.517 3.508 0 1 IHAF COc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 49021969 AVTONHYDPSFOLQ-HTAPYJJXSA-N 425.558 3.543 0 1 IHAF COc1ccc([C@@H]2C(=O)[C@@H](c3ccc4c(c3)CCCC4)N=C3SCC(=O)N32)cc1OC 49072590 DSIVEZODFHYZPD-FGZHOGPDSA-N 436.533 3.879 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085570 YXEJXSNWJFOIEF-OAQYLSRUSA-N 435.524 3.983 0 1 IHAF O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(Br)cc1F 96174854 ITCYRGAOHOZIOB-UHFFFAOYSA-N 434.620 3.774 0 1 IHAF in-vitro COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3c4n[nH]c(=O)n4C=N[C@H]32)cc1 98085197 LMVJTSSBJHOWOT-VWNXMTODSA-N 435.487 3.968 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4cc(C)on4)[C@H]3c3ccccc3)oc12 100272147 ODKWATDFHRGPCD-UXHICEINSA-N 430.416 3.894 0 1 IHAF CC(=O)N1CCc2[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc3c2CC1 115011825 YWONHCPQBDINBP-UHFFFAOYSA-N 427.504 3.845 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(F)cc3F)C(C)(C)C2=O)cn1 116675718 LUCDTWBCZORHDQ-UHFFFAOYSA-N 429.427 3.562 0 1 IHAF O=C(C[C@H]1CCOC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166524630 VMLVSIHGFDUYFJ-GOSISDBHSA-N 432.524 3.672 0 1 IHAF Cc1cnc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CC[C@@H](O)C2)[nH]1 224421430 ABBLRZJIPZFCFY-OAHLLOKOSA-N 447.417 3.502 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cnc(Cl)[nH]c-3n1)C(=O)OC2 586916360 XUKIUWHTXDNASZ-WMZJFQQLSA-N 428.876 3.773 0 1 IHAF COC(=O)N1C[C@@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@H]2C[C@H]1C(=O)O 587107355 REWOXSHBXXULOR-RXSFTSLZSA-N 442.471 3.703 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cncc(Br)c2[nH]1 587179114 CZCCYCJOHARQSE-UHFFFAOYSA-N 445.058 3.583 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587730513 JCWUMGQAXQLFHT-SBKAZYGRSA-N 435.268 3.923 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587763195 XOMHVUQETYMTTJ-NZCGUCNHSA-N 433.321 3.534 0 1 IHAF COc1cc(/C=C2\C(=O)Nc3ccc(C)cc32)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 653861752 NDLBILXJNDHNPM-GIVLYESZSA-N 436.508 3.511 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1c(Br)cnc3c1OCCO3)N(C)[C@H](C)C2 962570780 NPMMDIIOFVAIFK-PIGZYNQJSA-N 435.318 3.598 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 962632342 IWCJETGSQBBOMM-VGSWGCGISA-N 448.441 3.592 0 1 IHAF CCOC(=O)CCCC[C@@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521857 CUWYEDPMIIGDGF-RDPSFJRHSA-N 447.478 3.945 0 1 IHAF COC[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1 1772587217 BCOHYAVYZWPAHD-MRXNPFEDSA-N 446.429 3.501 0 1 IHAF C[C@@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1C[C@@]1(C)COC(=O)N1 1772656270 OZEBOPTWTROCBM-GTJPDFRWSA-N 429.473 3.538 0 1 IHAF Cc1cc(Nc2nn(C3CC3)c3ccc(S(=O)(=O)N4C[C@@H]5C[C@H]4CO5)cc23)ccc1F 1911579794 BAMRZHFSMQDSLG-IRXDYDNUSA-N 442.516 3.724 0 1 IHAF CC[C@@H](C)C1=N[C@](C(=O)NC=Cc2c[nH]c3ccc(Br)cc23)(C(C)C)NC1=O 2356434217 JAJNSMHHDOZHAF-LRTDBIEQSA-N 445.361 3.987 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153608 ODTQUJWWEVJRQO-PMWMKWCKSA-N 444.531 3.897 0 1 IHAF COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1OC 13470551 LRCPICYCXBJPAH-PKNBQFBNSA-N 426.538 3.559 0 1 IHAF CCc1cc(Nc2cc(=O)n(CCCCCCCCN3CCOCC3)c(=O)[nH]2)ccc1C 13674977 JXRXEQRYPRBWCO-UHFFFAOYSA-N 442.604 3.824 0 1 IHAF COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)cc3)s2)cc(OC)c1OC 28648978 UEJYSQTUVXCYGB-UHFFFAOYSA-N 440.930 3.858 0 1 IHAF CCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3c(C(=O)OC)cccc3c(=O)n1C2 29126279 BLCZLTXXXCDRJK-UHFFFAOYSA-N 428.444 3.699 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1c(F)cccc1F 36088296 LVJXDIPOLXCUPP-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@@H]1CCCN1)C2 43016846 COPDVSQUPUZESW-FQEVSTJZSA-N 449.448 3.662 0 1 IHAF CC1=C(C)C(=O)N(C2CCC(N3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C1=O 62233493 PGBRELWAWYYWAN-UHFFFAOYSA-N 435.490 3.844 0 1 IHAF CC(C)CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 66101110 IQVPMSHPSMKSIK-SFHVURJKSA-N 442.580 3.733 0 1 IHAF COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N3CCc4ccccc4C3)n2)cc1 82066665 LGKGWARLZVAZSG-OAQYLSRUSA-N 433.512 3.826 0 1 IHAF CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1 117798085 SSKYJAODKCTZKZ-VWLOTQADSA-N 429.476 3.858 0 1 IHAF COc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)n[nH]4)ccc3C)c2n1 148361086 JMXIRLCLGKGSFL-UHFFFAOYSA-N 432.488 3.753 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC(=O)CN(C)C)no2)cc1C#N 202703721 ZLESCMZZGOACRY-OAQYLSRUSA-N 445.523 3.728 0 1 IHAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 299875387 CVUANGBMSDDGLA-BEOQBLMDSA-N 441.480 3.822 0 1 IHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3ccc(-n4cnnn4)cc3[nH]1)N2 587032627 VBDOZBRKMWNOEM-BXRZMRDGSA-N 438.542 3.666 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C(F)(F)c3ccccn3)[nH]c2c1 587089803 HUBCNYYGFWWDHL-UHFFFAOYSA-N 430.436 3.907 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCC 587792689 CECWXZIFWVVXKG-ZGLRSVDFSA-N 444.341 3.860 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587846778 RSPBTZUUWNJWCY-DYBLOJMWSA-N 440.338 3.721 0 1 IHAF COCCOCCNC(=O)[C@@H]1c2cc(F)ccc2C(=O)N1C[C@@H](C)c1ccc(Cl)cc1 653725536 BPSOBLSKOWSARC-VFNWGFHPSA-N 448.922 3.559 0 1 IHAF NCCNc1cc(N2CCN(C(=O)C3(c4ccccc4)CCCC3)CC2)nc2ccccc12 653823886 XTKQJKDSRYLVSM-UHFFFAOYSA-N 443.595 3.766 0 1 IHAF COC(=O)CC[C@]1(c2ccc(C)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707847 YPVIFPCAFCEJPU-WIYYLYMNSA-N 439.405 3.949 0 1 IHAF CCOC(=O)C[C@]1(c2ccsc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713505 UWGXRUULQOWMNJ-CRAIPNDOSA-N 431.407 3.702 0 1 IHAF COc1ccccc1[C@]1([C@H]2CC[C@@H](C(=O)O)CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903234 WRKZZRRIBQIQQS-YMLSBMPOSA-N 427.472 3.568 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1C2=O 963111115 RGJQGDQXCWUMPT-AKJBCIBTSA-N 428.463 3.963 0 1 IHAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCc1ccccc1 1857569855 IWXLPHQAQADBDR-UHFFFAOYSA-N 430.913 3.748 0 1 IHAF CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(C)c2)s1 1911571484 FOCOQPFYDUITKB-UHFFFAOYSA-N 437.554 3.782 0 1 IHAF CC(C)CN1C(=O)N(CC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 13604426 FTNYZEKSGWZDIC-XPGKHFPBSA-N 438.612 3.980 0 1 IHAF COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 29213434 RQKVNDGFOVLJKO-HNNXBMFYSA-N 439.339 3.641 0 1 IHAF COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCN(C)C)c2c1 43119847 XPDRRWMFHONVML-UHFFFAOYSA-N 426.513 3.858 0 1 IHAF C[C@@]1(C(=O)Nc2nccs2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 45291433 CGMDMXYNDLBSNT-NRFANRHFSA-N 449.544 3.528 0 1 IHAF NC(=O)c1cnc2ccc(S(=O)(=O)c3ccccc3)cc2c1Nc1ccc(O)c(F)c1 84741514 KNCIZBMVCPSSIN-UHFFFAOYSA-N 437.452 3.755 0 1 IHAF CC(C)n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2ccccc2c1=O 88345627 XURXVIGPYCYFFN-UHFFFAOYSA-N 444.470 3.864 0 1 IHAF O=C1CC(c2cccc(-n3ccnc3)c2)=Nc2ccc(I)cc2N1 103297709 UXDQVTXVAKRPDF-UHFFFAOYSA-N 428.233 3.940 0 1 IHAF Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F 144311109 PGAPJRVJNZPHAS-ABAIWWIYSA-N 440.497 3.671 0 1 IHAF CCOCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4nc(C)cs4)C3=C2)cn1 149225499 PNGHTMBIJIFCGV-UHFFFAOYSA-N 433.537 3.538 0 1 IHAF C[C@H](C(=O)CC[C@@H](C)CO)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 153213779 OFTLXVIEADPQSP-STOKFJJVSA-N 444.612 3.898 0 1 IHAF C[C@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN(C)C)n3)ncc21 169702276 DRJYVDSVFZZZEI-INIZCTEOSA-N 428.544 3.705 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299877456 HIDKPFBJHOIWPJ-YSZBQJHXSA-N 430.589 3.631 0 1 IHAF Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)CC2)c1 504164953 LSGWJALQGUMIRM-BAIQTJCASA-N 438.612 3.710 0 1 IHAF biogenic Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)c(O)c1 587239943 CJOUICMVOHZRRH-UHFFFAOYSA-N 428.448 3.756 0 1 IHAF COC(=O)c1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2c(F)c1Nc1ccccc1 587259600 FRHFMFZTEGITDB-KRWDZBQOSA-N 447.470 3.574 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](N=O)C(=O)Nc1cccnc1)[C@@H](C2)C3=O 587432033 JPALEDBXFQKGMZ-KUWBRRTOSA-N 429.432 3.507 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587742338 QTLHWMKIPIHTFU-ZSEKCTLFSA-N 435.337 3.853 0 1 IHAF CCN1C=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766110 FHXLYSZHIUSXMI-LAJNKCICSA-N 446.320 3.878 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)CC1 587768270 TZKABQWZKRJKIO-RCDICMHDSA-N 446.364 3.880 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587775166 RFRHXQBMEYGZFX-PUMLELQNSA-N 441.341 3.583 0 1 IHAF Cc1c([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cnn1C 963178607 DLHNIMWNSUGJFB-UKRRQHHQSA-N 441.759 3.806 0 1 IHAF COCCn1c(CNc2cccc(C(=O)NCc3ccccc3)c2)nnc1-c1ccncc1 1772573992 VPSTUMWWEPHXGY-UHFFFAOYSA-N 442.523 3.529 0 1 IHAF CCC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1 1857590251 OKOFNAIJYNKITM-UHFFFAOYSA-N 445.571 3.933 0 1 IHAF O=C(NCc1ccco1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccnc2)=NO1 12725661 YAEWRZMHMHHLMH-HXUWFJFHSA-N 427.464 3.661 0 3 IHAF CCC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1C(=O)[C@]21CC(c2cccnc2)=NO1 13660508 LMSGXFAJZHWQDZ-HSZRJFAPSA-N 439.899 3.645 0 3 IHAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2cc(Cl)ccc21 61949257 OYBUDQFIBNBOSJ-IBGZPJMESA-N 435.842 3.911 0 3 IHAF COc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)c(C)o2)cc1OC 15944337 RCMAAODXWJDDFR-FFWNEMHCSA-N 448.585 3.857 0 1 IHAF CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@@H](O)C1 26986050 KMOIDYHHPHGHBT-ZBEGNZNMSA-N 433.913 3.789 0 1 IHAF CC(C)O[C@@H]1C=C([C@H](O)c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](COC(=O)C(C)(C)C)O1 28656232 ZHGBRCYCVFTDDF-HCXYKTFWSA-N 446.462 3.765 0 1 IHAF O=C(NCC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2 36330674 XGXVIKAOHWOFHU-UHFFFAOYSA-N 439.556 3.505 0 1 IHAF COc1ccc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1 40937414 WSMCZNNPUSMLHD-UHFFFAOYSA-N 431.540 3.534 0 1 IHAF CN1CCN(c2cccc3nc(CN(CC4CC4)[C@H]4CCCc5cccnc54)cn23)CC1 45256396 ZNYNQVPNMSPERK-QHCPKHFHSA-N 430.600 3.771 0 1 IHAF COc1ccc(Oc2nc(NCc3ccco3)nc(N(CCO)Cc3ccccc3)n2)cc1 82066452 CXOBFPLDFWKRBM-UHFFFAOYSA-N 447.495 3.877 0 1 IHAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OC[C@@H]4CCCN4C)cc3)co2)cc1 82069881 RSOWHGRTTUIPDU-NRFANRHFSA-N 433.508 3.831 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 100756929 KRNNSVFLMXRFAE-WBKMXMRLSA-N 426.513 3.724 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N[C@H](c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169688209 LZWHVDIVHJSYTE-QRVBRYPASA-N 439.493 3.825 0 1 IHAF CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 223641858 OQOURUHLVDJRGF-CTNGQTDRSA-N 441.528 3.971 0 1 IHAF COC[C@@H](Cc1ccc2c(c1)OCO2)[C@H](COC)Cc1cc(OC)c(OC)c(OC)c1 263637511 NNBRZIPUGLSCMF-MOPGFXCFSA-N 432.513 3.752 0 1 IHAF COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc4c(cnn4C)c3)CC1)c1cccn1-2 299823166 KKTWWKRTTJOZAV-UHFFFAOYSA-N 427.508 3.930 0 1 IHAF COc1ccc(Cl)c(CC(=O)N2[C@@H](C)c3cccc(C(C)(C)O)c3C[C@@H]2CO)c1F 299858036 GBDGLKDZPFVEMR-UONOGXRCSA-N 435.923 3.764 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586945294 CVECMOWOJIVHTA-UHFFFAOYSA-N 439.421 3.684 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCCNc3cc(C)ccc3OC)[nH]c2c1 587228812 HLMVYMGSXSRBSU-UHFFFAOYSA-N 430.574 3.955 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(=O)NCCNC(=O)OC(C)(C)C)c1)O2 587387200 OBGRXBBLUUMDJG-FQEVSTJZSA-N 439.512 3.538 0 1 IHAF COC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1 587569439 LEJAKKYUVMWIGQ-RDPSFJRHSA-N 434.375 3.838 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587761298 PBRLAYOTQKVVAS-QKVFXAPYSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587770742 SYLJLELQQRIQFD-WYRIXSBYSA-N 427.314 3.875 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21)C(=O)OCC 587797689 MYWZZUDPEZSRRZ-KBARZSOFSA-N 444.341 3.860 0 1 IHAF COc1ccccc1[C@@]1([C@H]2CC[C@@H](C(=O)O)CC2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962903232 WRKZZRRIBQIQQS-ITCCGHROSA-N 427.472 3.568 0 1 IHAF CC(=O)N1Cc2[nH]nc(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)c2C1 1772571458 PWIGKBBQUQWEQM-UHFFFAOYSA-N 442.388 3.589 0 1 IHAF N#CN1CCc2c(C(=O)N3CCC(c4ccc(F)c(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772634367 TXJTYIKCTGYLBH-UHFFFAOYSA-N 439.388 3.566 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@@H](O)CN)nc12 1857570091 VCYCKELPCQACED-KRWDZBQOSA-N 449.584 3.562 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H]3CCO3)cc21 1857577497 OCDQIYXSFVQKGL-QFIPXVFZSA-N 441.531 3.859 0 1 IHAF O=C1[C@@H](NC(=O)C(F)(F)Br)CCCCN1Cc1cccc(C(F)(F)F)c1 199411313 NBKHAHRSOFXZLF-LBPRGKRZSA-N 443.210 3.690 0 3 IHAF COc1cccc2c1OCCCN(C(=O)CC[C@]1(Cc3ccsc3)CCC(=O)N1)C2 12191339 TZNQLZMXCWCUEU-QHCPKHFHSA-N 428.554 3.540 0 1 IHAF O=C(Cc1ccccc1)NC1CCN(Cc2ccc(I)cc2)CC1 13470616 MHNMKBREJPOYKA-UHFFFAOYSA-N 434.321 3.615 0 1 IHAF CCOC(=O)C[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O 29565922 JZZUDTLMZGTDJG-HXUWFJFHSA-N 436.508 3.869 0 1 IHAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1 53244630 MPFWDYYEEJVUMZ-UHFFFAOYSA-N 445.901 3.998 0 1 IHAF C[n+]1ccc(Nc2ccc(Oc3ccc(N(CCO)CCO)cc3)cc2)c2ccccc21 55840251 CLUUARKWBBQKBH-UHFFFAOYSA-O 430.528 3.991 0 1 IHAF CCOc1cccc(C(=O)N(C)[C@H](CCNC(=O)c2cccn2C)Cc2ccccc2)c1 68244190 FEEAYUXIGFRTRF-JOCHJYFZSA-N 433.552 3.927 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F 100636904 ULWXMNFAOUKKJW-CALCHBBNSA-N 425.495 3.857 0 1 IHAF COc1ccc(Cl)cc1N1C(=O)c2ccccc2[C@]1(O)c1ccc2c(c1)NC(=O)CO2 116257392 KKWVJTOMPUCLJP-HSZRJFAPSA-N 436.851 3.533 0 1 IHAF CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(C(N)=O)cc4F)ncc32)CC1 204227968 PMFQXHKGPOTEPF-UHFFFAOYSA-N 425.464 3.518 0 1 IHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c([C@H]2CCOC2)nc1C#N 219039835 BNNIAZIWRMSHBX-FQEVSTJZSA-N 437.503 3.872 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](CO)c4cccc5cc[nH]c45)ncc23)ccn1 261123770 JYKZDDPLDORJKW-IBGZPJMESA-N 427.468 3.665 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)ncc3[nH]2)cc1OC 586976076 SRUNNQYTNBBNCU-AWEZNQCLSA-N 442.111 3.548 0 1 IHAF FC(F)(F)c1nn(CCc2nc3cc(Br)cnc3[nH]2)cc1Br 587118418 MYIDGWQYGBRTGS-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587725005 BABXNVXBRYNQMU-LAJNKCICSA-N 449.295 3.654 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587744533 BQRJAQLMMPDBMJ-ZSRHXDPLSA-N 427.358 3.982 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587805539 HKJBADUBFWXGBS-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2ccc(Oc3ccc4c(c3)CCC4)c(F)c2)c1O 587944825 IOEQKSVWRLNUFS-QGZVFWFLSA-N 441.411 3.952 0 1 IHAF COc1cc2c(cc1OC)[C@]1(CCC[C@@H](N3CCC(CN(C)C)CC3)C1)N(C)[C@@H](C)C2 962640024 YJYQJEJWOKFNIW-IATMXGELSA-N 429.649 3.992 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963096043 FOHBZZGAIUKOCQ-GYZWWNDVSA-N 448.538 3.819 0 1 IHAF Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCn4ccnc4C3)cc2)[C@@H](N(C)C)C1 1772602058 AYWZZVMWMQRMET-NOZRDPDXSA-N 433.575 3.880 0 1 IHAF CC(C)(C)NCC(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 1857632725 GVGUQTUSRFREGD-CYBMUJFWSA-N 444.479 3.513 0 1 IHAF Cc1noc(C)c1CCC(=O)N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 11934726 MXURBVDTZSWSMN-QGZVFWFLSA-N 433.499 3.837 0 3 IHAF O=C(NCCOCCO)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049154 MARCRRCMUCTEHE-ILBGXUMGSA-N 430.504 3.571 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080818 WQQNWWUWECOASP-CTNGQTDRSA-N 433.911 3.790 0 1 IHAF CCOC[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 6718987 BCRDOIMCNBBVGM-IBGZPJMESA-N 430.574 3.518 0 1 IHAF COc1c(N2C[C@@H](C)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28458129 GRMMBRLAIGZRIB-CHWSQXEVSA-N 426.444 3.634 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 29551569 GHCZAUBVMUEKKP-YXFDNDGFSA-N 449.632 3.594 0 1 IHAF endogenous,in-man CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCOCC1 40934599 FPNHVYHHWJFIGL-UHFFFAOYSA-N 428.439 3.591 0 1 IHAF CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncc(C)s4)ccc3C)c2c1C 64746475 OMHJGTNHFKDJLB-UHFFFAOYSA-N 449.540 3.857 0 1 IHAF CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 68153158 CYNJHNQWUQFBEA-FDDCHVKYSA-N 447.576 3.691 0 1 IHAF CCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C(F)(F)F)cn1 68208619 MJEJGMUTGRYQJO-YCPHGPKFSA-N 435.450 3.560 0 1 IHAF COc1ccc(-c2nc3c(NC[C@H](C)c4ccccc4)ncnc3n2CCNC(C)=O)cc1 82187759 CQXHUGZVSVXQOX-KRWDZBQOSA-N 444.539 3.854 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95797486 LSELXQAPRLUSPO-ARNLJNQMSA-N 445.494 3.696 0 1 IHAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5[C@@H]6C[C@@H]7[C@H]5[C@@H]4[C@@]2(O)[C@H]7[C@@H]63)cc1OCCc1ccccc1 169351806 QCBXRMVDVAHCPR-PKFCLHPMSA-N 429.560 3.620 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2c3ccccc3C[C@H]2C)C[C@@H]1C 169693379 GZALJNVFMYKZKT-QWHCGFSZSA-N 449.370 3.887 0 1 IHAF CC1(C)O[C@@]2(C=C3[C@H](CC[C@]45C[C@@]34C(=O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238731038 VMPSZFFQUKYFLS-DDFZTQGJSA-N 438.476 3.756 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1 299810761 COOZCFOSTIFBTB-GMAHTHKFSA-N 444.915 3.642 0 1 IHAF Nc1nc(O)c2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)[nH]c2n1 587032062 YLKLSBUACRXSBQ-UHFFFAOYSA-N 426.889 3.764 0 1 IHAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 587245251 RKOKGSAPPRVQGJ-UHFFFAOYSA-N 431.496 3.535 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CN1CCC(C(F)(F)F)CC1)(c1c[nH]c(C=O)c1)O2 587383625 UDZMRJYQPPXGSC-OAQYLSRUSA-N 435.446 3.853 0 1 IHAF CCNC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587567936 AVDXIVDXTGLUPG-RDGATRHJSA-N 449.459 3.619 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725424 DKKFRPGAJJWIJP-PRWKNARSSA-N 438.268 3.637 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587733789 OSGNEZCPHJAZQP-FVINQWEUSA-N 435.268 3.923 0 1 IHAF CC(C)COc1cccc(Oc2cc3c(cc2NS(=O)(=O)C2CC2)n(C)c(=O)n3C)c1 653726482 OETOFCHOQKDFHK-UHFFFAOYSA-N 445.541 3.608 0 1 IHAF Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)[C@H]2CCCCN2)[nH]c1CO 1772577324 RIRSQKBHJLLABG-XLIONFOSSA-N 445.926 3.611 0 1 IHAF O=C(NCP(=O)(O)O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772586849 WLCGLVADEYZRJT-PKNBQFBNSA-N 449.407 3.737 0 1 IHAF Cc1ccc2cc(Cn3cc(CSc4nnnn4-c4ccccc4)nn3)c(C)nc2c1 1857560524 CAKNGMKFLXNLAA-UHFFFAOYSA-N 428.525 3.759 0 1 IHAF COCCN[C@@H]1C[C@H](c2ccccc2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 2356298748 ZAHIGXYCXFKMQQ-WJXFIBLPSA-N 433.552 3.748 0 1 IHAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 2356400132 QVGZEAPRJHXBGK-HXUWFJFHSA-N 444.938 3.932 0 1 IHAF COCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3 4388375 FNNYPVYMHDJCPQ-UHFFFAOYSA-N 440.550 3.935 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 95569859 ZMVPLGMEDYXUHP-OGPASDKVSA-N 433.552 3.506 0 3 IHAF COc1ccccc1N1CCN(CCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 13586505 LRBVYKFKCTTYEH-QFIPXVFZSA-N 437.584 3.800 0 1 IHAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1nccc2ccccc12 13589858 GCNYQSFKRKWGIK-JOCHJYFZSA-N 439.471 3.913 0 1 IHAF CC(C)=CCc1c(O)c(C[C@@H](O)C(C)(C)O)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 14780827 HSPZURODGUDKAX-VQTJNVASSA-N 442.508 3.693 0 1 IHAF biogenic CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 26644579 BFEBOKBHJRQBAH-QGZVFWFLSA-N 445.324 3.508 0 1 IHAF O=C(O)c1ccccc1NC(=O)N1[C@H]2CC[C@@H]1[C@H]1CC[C@@H]2N1c1cnc2ccccc2n1 28969722 LJOAVJURLSDXEM-FXELSEDVSA-N 429.480 3.744 0 1 IHAF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 35308501 KQQGCZSZDMHKOX-RUZDIDTESA-N 438.568 3.734 0 1 IHAF in-vitro Cc1c(CNC(=O)c2ccc3c(c2)OCO3)cccc1-c1cccc(CN2CCNCC2)c1 40430123 NENDOUAXXLHWFM-UHFFFAOYSA-N 443.547 3.726 0 1 IHAF CNC(=O)CN1Cc2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)C1=O 49035757 VAFKCMXVSAMWJK-UHFFFAOYSA-N 426.605 3.854 0 1 IHAF C[C@]1([C@@H](O)c2ccc(Br)cc2)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O 72179326 VWTCYUUBQIXKBO-WMLDXEAASA-N 443.725 3.955 0 1 IHAF O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@H](CO)N2Cc1cccc(F)c1 95664536 IGPLIOFEPRPXRY-AHWVRZQESA-N 430.523 3.610 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253698 FYRLHXNMINIDCB-MZZGJAFOSA-N 448.644 3.735 0 1 IHAF in-man [C-]#[N+]c1c(F)ccc2c1CC[C@@H]2CN1CCN(C[C@@H](O)c2ccc3c(c2C)COC3=O)CC1 145664845 RVDCSPMPHIFLNZ-MZNJEOGPSA-N 449.526 3.736 0 1 IHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@H]1CCCO1)C21CC1 168373316 OLECLCHXMJTHKD-UJWQCDCRSA-N 447.373 3.735 0 1 IHAF CC(C)OCCOc1ccc(-c2cnc(COc3ncccc3C(N)=O)nc2)c(Cl)c1 169348943 UJJGSZMIXRBYEG-UHFFFAOYSA-N 442.903 3.674 0 1 IHAF COc1cc(CCCc2oc(=O)[nH]c2O)ccc1OCc1nc(-c2ccco2)oc1C 169717288 HYOQMRYZQUGPRK-UHFFFAOYSA-N 426.425 3.993 0 1 IHAF COc1cccc2sc(CN(C)C(=O)[C@@H]3CNCCN3c3ccc(F)cc3)c(C)c12 230559114 WQFFTIFGTUYRFU-SFHVURJKSA-N 427.545 3.794 0 1 IHAF COC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 253683496 BTPZWKMKNMOYLO-OWBXEFJMSA-N 448.581 3.744 0 1 IHAF CC1=C(c2ccc3nc(CSc4nnc(-c5ccc(C)cc5)n4C)[nH]c3c2)NNC(=O)C1 586965892 UNXJVTLQDFAJTB-UHFFFAOYSA-N 445.552 3.715 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2c1)C(F)(F)F 587076438 SUYRKIAXEPYKHR-UHFFFAOYSA-N 427.795 3.758 0 1 IHAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)c(O)c1 587241146 VMGWQEKGZOGYKZ-UHFFFAOYSA-N 435.505 3.829 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](N=O)C(=O)Nc1cccnc1)[C@@H](C2)C3=O 587432035 JPALEDBXFQKGMZ-OEOAZWSVSA-N 429.432 3.507 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@]13CCNC3)CC2=O 587485685 JQSOKEZDHPWDNH-ZEQRLZLVSA-N 430.545 3.669 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766109 FHXLYSZHIUSXMI-GTJPDFRWSA-N 446.320 3.878 0 1 IHAF CCN1CCN(c2nccc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 653866664 ZGXVURJCBBKKEY-UHFFFAOYSA-N 425.968 3.734 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cn3c(Br)cccc3n2)N1 962969458 FMQKKTWJWROMSX-MGPLVRAMSA-N 442.647 3.717 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)C[C@H](NC1CCOCC1)CC3 1772613215 LAAHHALUOUOHFU-LJQANCHMSA-N 446.576 3.680 0 1 IHAF COc1ccc([C@H](C(=O)Nc2ccc([Si](C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1 1857645595 JZZRQBXIEBVCRJ-OAQYLSRUSA-N 437.572 3.680 0 1 IHAF CCCNCc1cc(-c2c(C(=O)NCC)noc2-c2cc(C(C)C)c(O)cc2O)on1 1911570885 SYSYWMXJRRKVLP-UHFFFAOYSA-N 428.489 3.781 0 1 IHAF CC(C)CCNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130482 VLSDHSZPADZWSO-NBGIEHNGSA-N 438.572 3.780 0 1 IHAF biogenic O=C1CCC[C@@]2(O)[C@H]1[C@@H](c1cccc(Br)c1)NC(=O)N2Cc1ccccc1 8801771 WZFPULSDAOVPET-SFHLNBCPSA-N 429.314 3.773 0 1 IHAF C[C@@H](C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 10450466 PCISVEMVVYDQKP-NSHDSACASA-N 432.723 3.767 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c(O)c2C[C@@H]1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O3 14860399 OCIJHWZYUQRSMF-IODBPXAYSA-N 440.492 3.576 0 1 IHAF biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]2(O)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12 27632142 HJINBJNADOQMMR-HNSVIKAKSA-N 442.552 3.992 0 1 IHAF CCOC(=O)C[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O 29565926 JZZUDTLMZGTDJG-FQEVSTJZSA-N 436.508 3.869 0 1 IHAF O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2nc[nH]c2c1 40940526 BTVKICRGQNLDIK-UHFFFAOYSA-N 438.491 3.720 0 1 IHAF Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(C(=O)c3ccc(Br)s3)CC1)C2 49073116 ASXDVJHOMBNWGH-IAGOWNOFSA-N 435.387 3.516 0 1 IHAF CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2c(n1)N(C(C)C)CN2 70719272 VNPPUAOICDSFQC-HNNXBMFYSA-N 434.928 3.598 0 1 IHAF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NCc3ccccc3)n2)cc1 82192257 ZVFVWISOHQEAFE-FQEVSTJZSA-N 433.537 3.881 0 1 IHAF O=C(NCCOc1ccccc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82211191 VIEKTZSAQVJVSC-YADHBBJMSA-N 440.540 3.655 0 1 IHAF COc1cc2c(cc1OC)[C@H]1[C@@H](CO2)Oc2c(ccc3c2C=CC(C)(C)O3)[C@H]1OC(N)=O 95579186 UMWDCMLTTZKGLF-RZUBCFFCSA-N 439.464 3.962 0 1 IHAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95893951 SMFSLISUVGWJNR-WMTXJRDZSA-N 443.503 3.716 0 1 IHAF COc1ccccc1-n1ncc2c1C(C)(C)CCN([C@@H]1[C@H]3CC4C[C@@H]1C[C@](O)(C4)C3)C2=O 101668420 VZUTXOBHVIWIHK-OKDIWBITSA-N 435.568 3.944 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCCOC3)cc12 144272483 HPMNONWWSUHESS-DEOSSOPVSA-N 430.439 3.781 0 1 IHAF CCc1ncc(Cc2ccc3cccc(OCC(N)=O)c3n2)c2cc(OC)c(OC)cc12 145097089 WHDKHHMJOJVHKO-UHFFFAOYSA-N 431.492 3.818 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 169361515 NJZQHRULNYNEOM-HFMPRLQTSA-N 436.485 3.957 0 1 IHAF Cc1nc(-c2cnn(C)c2-c2ncc(C(F)(F)F)cc2Cl)c2c(N3CCC3)ncnn12 169697366 KHQNANAFPIGUSU-UHFFFAOYSA-N 448.840 3.778 0 1 IHAF C[C@H]1OC(=O)[C@H]2[C@H]1[C@@H](O)C[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@@]12CO 255274046 VTMWUGQKPBQMGY-UEFHWHCVSA-N 434.617 3.537 0 1 IHAF O=C(c1cc(F)nc(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1 299827143 NHQAPRGVGUDTPP-QFIPXVFZSA-N 425.822 3.826 0 1 IHAF Cc1ccc(-c2ccc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)cc2)o1 586905587 UWOOQOWUXOZKRV-UHFFFAOYSA-N 430.508 3.548 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cccc(C(=O)O)c2[nH]1 586934942 DOZYTBQPGRBVAY-INIZCTEOSA-N 433.555 3.651 0 1 IHAF COC(=O)N1C[C@@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@H]1C(=O)O 587107357 REWOXSHBXXULOR-YPENRWOSSA-N 442.471 3.703 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2c1 587134292 FKRTWAMOTCMTEL-UHFFFAOYSA-N 430.436 3.900 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccc4c(c1)OCCO4)(c1ccccc1C(=O)O)[C@@H](C2)C3=O 587454856 YZCHZVCZRXSDMD-SIBVEZHUSA-N 444.439 3.856 0 1 IHAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N(C)C)nc12 587798749 VUHSKXOHESNXCV-SGTLLEGYSA-N 445.336 3.594 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 587870027 SOOGPMUVLAEBDV-MRXNPFEDSA-N 444.413 3.661 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H]([C@@]2(c3ccc(F)cc3)CCOC2)N1 962718071 YIUPWPHAEDAXCX-NSHGMRRFSA-N 427.369 3.982 0 1 IHAF Cc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3cnnc23)cccc1-c1ccccc1 1857620572 NWKFBKXUUPTJFW-UHFFFAOYSA-N 440.551 3.704 0 1 IHAF C[C@H]([C@@H]1CC[C@H](CO)CN1)[C@]1(C)C2=CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]2C[C@@H]1O 2356404175 GCDHTUKGDAYFNZ-QAMVAQSHSA-N 429.645 3.814 0 1 IHAF CCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2152280 WTOWYPIVDDUFEI-RUZDIDTESA-N 430.508 3.938 0 1 IHAF biogenic c1ccc(CCCCOc2ccc(-c3nnn(CCCCCc4nnn[nH]4)n3)cc2)cc1 13452696 ZWMVBOSFNMXDNH-UHFFFAOYSA-N 432.532 3.668 0 1 IHAF Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)CNC(C)(C)C 13555992 KUSGGGSLNMFDSU-QFIPXVFZSA-N 435.568 3.512 0 1 IHAF Cc1ccc(-n2nnc(C3=NN(C4=NC(=O)CS4)[C@H](c4ccc(F)cc4)C3)c2C)cc1 84634771 RLSAHZRSTGDOBB-IBGZPJMESA-N 434.500 3.804 0 1 IHAF CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1 84635933 JJTODBVNBRXJDQ-QFIPXVFZSA-N 427.497 3.887 0 1 IHAF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nnc(-c4cccnc4)o3)cc2)S1 84713558 IHWBZUZOSOJKCW-GDNBJRDFSA-N 426.479 3.627 0 1 IHAF COCc1cccnc1-n1cc(CN2CCC3(CC2)OCCc2cc(F)sc23)c(C)n1 117170591 OGHRJWWYAIJCEL-UHFFFAOYSA-N 442.560 3.987 0 1 IHAF CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C/C=C\CCC(=O)N1 169294338 ZJNCEHKQJIBTBX-CDDIUSEKSA-N 434.964 3.921 0 1 IHAF O=C(NC1[C@@H]2CNC[C@@H]12)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 169710666 MSHYDRNEKHAANT-QRVBRYPASA-N 433.533 3.949 0 1 IHAF COc1cc(-c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ccc2N)cc(N)n1 203704179 VRXVVYLRRRYISH-UHFFFAOYSA-N 448.433 3.909 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@@H]1C[C@H]2CC[C@H]1C2 253651045 JYEFKHGTKDBLGX-KMDXXIMOSA-N 428.621 3.574 0 1 IHAF [C-]#[N+]c1ccc2c(c1)[C@]1(NC(=N)N(Cc3ncccn3)C1=O)[C@@]1(CC[C@H](OC)[C@H](CC)C1)C2 473197991 AVVORUVBZPZBAG-LRRAVIJHSA-N 444.539 3.557 0 1 IHAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)c1 586929076 ANGLZTDZMPDJSO-UHFFFAOYSA-N 447.314 3.547 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1OC 586974564 DYDMSCZHCLAQGG-AWEZNQCLSA-N 431.212 3.805 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(Br)c(O)c4[nH]3)cc12 587039539 YQFCAGHJRPDMCQ-QMMMGPOBSA-N 434.319 3.779 0 1 IHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(-n5cnnn5)cc4[nH]3)cc2F)c1 587143538 HQAGFCXVFJRSGQ-UHFFFAOYSA-N 430.399 3.719 0 1 IHAF CCOC(=O)[C@](C)(OC(C)=O)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346247 IMHMSWBEPLFMAP-OIBXWCBGSA-N 430.428 3.534 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1sc(NC(=O)CCC(=O)O)nc1C)CC2=O 587492140 AYPZFTDIIDLLMS-NRFANRHFSA-N 432.498 3.794 0 1 IHAF CN(C)C(=O)COc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587574633 YCAMGJMWZWPWPH-RDGATRHJSA-N 433.460 3.736 0 1 IHAF C[C@@]1(COc2ccccc2OCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596300 QQRLTACSHADAHT-URXFXBBRSA-N 436.416 3.655 0 1 IHAF Cc1c(C(=O)C[C@@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587718623 JGVLHEBMORRKLR-DYBLOJMWSA-N 430.268 3.898 0 1 IHAF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587761770 VUTIZXFXRCDVNP-FKIZINRSSA-N 431.309 3.860 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nnc(N)s2)(C2CC2)N1 587854663 RUCRLXYQYRDKMS-PWJLMRLQSA-N 429.384 3.954 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(Cn2nc(C)cc2C)n1 587863151 SEGVGXOTCPTJFY-UHFFFAOYSA-N 444.417 3.782 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]([C@H]2CCCCC2=O)(C(F)(F)F)N1 962627143 FEUNACZNXWGRQP-XMZIXOGTSA-N 425.325 3.701 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cnn(Cc3ccc(F)cc3)c2)N1 962701440 QXNNGIXGYHBBHY-RTBURBONSA-N 437.368 3.917 0 1 IHAF Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](OCc1ccc(Cl)cc1Cl)CC(=O)N2 1772570762 GTFVCAGVTWPZTB-CYBMUJFWSA-N 444.282 3.754 0 1 IHAF CN1C(=O)S/C(=C\c2cc3c(-c4cnc(=N)[nH]c4)c[nH]c3c(F)c2Br)C1=O 1857587240 QDVJEADPBOLMJB-JYOAFUTRSA-N 448.277 3.605 0 1 IHAF COC(=O)c1cc2c([nH]c3ccccc32)c([C@H](NC(C)(C)C)c2nnnn2C(C)(C)C)n1 1857608378 IALSHDZLPSCTCW-IBGZPJMESA-N 435.532 3.722 0 1 IHAF CCCCCCSc1nc(=O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1CC 100506647 IKSHWIBWJLXCOR-KRWDZBQOSA-N 448.541 3.918 0 3 IHAF Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 20215840 RIJPOCUVONHEIB-HXUWFJFHSA-N 425.510 3.900 0 1 IHAF O=C(Nc1nccs1)[C@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 20416176 NJSROVSEJSMXJZ-KRWDZBQOSA-N 446.536 3.610 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)c3ccc(Br)cc3)c2=O)c1 43014539 QFHGWMKVFBWFSC-UHFFFAOYSA-N 427.298 3.797 0 1 IHAF COC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82086201 OMEIBJVTHNCWAC-QFIPXVFZSA-N 430.460 3.983 0 1 IHAF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 100270166 UVMRKVIVJZUHKE-PMACEKPBSA-N 447.560 3.632 0 1 IHAF COc1ccccc1N(CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1 100300028 UTNNJKYCHLPCHX-QWFCFKBJSA-N 428.554 3.504 0 1 IHAF N[C@@](CO)(CCc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)COP(=O)(O)O 103301454 JHTPQCOTXGYJJB-HSZRJFAPSA-N 443.436 3.878 0 1 IHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc6c(cc5[nH]4)OC(F)(F)O6)c3N)ccc2[nH]1 149892472 SHTARXDORUZIAD-UHFFFAOYSA-N 436.378 3.673 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F 166372439 ZCFRMOFRDWXLRB-UHFFFAOYSA-N 445.455 3.588 0 1 IHAF O=C(CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)Nc1ccccc1 168180073 LGWAISLRCYKUEP-UHFFFAOYSA-N 444.535 3.987 0 1 IHAF C[C@@H]1Cc2nn(C)c(-c3ccccc3)c2-c2nc(Nc3ccn(CCN(C)C)n3)ncc21 169702275 DRJYVDSVFZZZEI-MRXNPFEDSA-N 428.544 3.705 0 1 IHAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2C2=CCCCC2)CC1 218692832 FIJAETPYJWQXCX-LJQANCHMSA-N 446.521 3.857 0 1 IHAF C[C@@H]1CNC(c2ccc3cc(-c4ccc(-c5cnc(N6CCOCC6)nc5)cc4)[nH]c3c2)=N1 299838496 MVDHMYXBQJXLGA-QGZVFWFLSA-N 438.535 3.867 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cn(C)nc1CN1C(=O)c3ccccc3C1=O)CC2=O 587474725 HEJQIXYYOIEECP-QFIPXVFZSA-N 445.475 3.581 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559068 VPYQGACJVBBYJJ-YKSBVNFPSA-N 438.407 3.960 0 1 IHAF COC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798828 ZNBBHWRTYQYKGY-YBTHPKLGSA-N 438.293 3.772 0 1 IHAF COC(=O)c1cc(-n2c(O)cc(CSC(C)=O)c2O)c(Cl)cc1Br 587936716 MKODMDBJELIWLC-UHFFFAOYSA-N 434.695 3.871 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cnn(Cc3ccc(F)cc3)c2)N1 962701429 QXNNGIXGYHBBHY-MOPGFXCFSA-N 437.368 3.917 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCOCC3)cc21 1857613740 PSSQASHKTPDEEH-UHFFFAOYSA-N 441.531 3.813 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356521930 RFZYDTSHASTECG-HBXJBZKBSA-N 446.628 3.801 0 1 IHAF C[C@]1(O)CCN(Cc2nccs2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356627015 SWTVRZRVGSYMJT-GIWBLDEGSA-N 425.529 3.779 0 1 IHAF O=C1c2ccccc2[C@@H](c2nnnn2Cc2ccccc2)N1CCc1c[nH]c2ccccc12 95568171 OYFBMICTOHRKIS-DEOSSOPVSA-N 434.503 3.991 0 3 IHAF CC(C)CCCN1CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1 27102149 VZMKKJHOVVQXEL-YADHBBJMSA-N 445.604 3.523 0 1 IHAF COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CC1 27308541 LMHQMJCUYXWZDL-UTSGNWPNSA-N 431.598 3.573 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)cc1 72119940 CEYJTISFKDEKIP-RBUKOAKNSA-N 439.320 3.681 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCCC3=CCCCC3)cs2)c1 82082948 RSVSYMVPEZDRBF-OAHLLOKOSA-N 443.569 3.952 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82207736 VQLQAQBKBFGJAC-OZKAFKMSSA-N 446.588 3.505 0 1 IHAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1 96285310 WCYSDHAULCHXID-UHFFFAOYSA-N 427.464 3.682 0 1 IHAF O=C(Nc1cccc(NC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)n1)C1C[C@@H]2CCC[C@@H](C1)C2=O 101195108 HDSOXZZWAPFKMC-HMQPTBHHSA-N 437.540 3.749 0 1 IHAF CC[C@@H](Oc1nc(-c2cc(OC)c(OC)c(OC)c2)cc2ncccc12)[C@H]1CNC(=O)C1 141901258 KDBBHCQXKQMERW-DNVCBOLYSA-N 437.496 3.616 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H](N1CCC1)CC2 143219805 ZXTACDMTFOPNEB-DQEYMECFSA-N 442.625 3.742 0 1 IHAF C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 169621656 GDFVLFBHNREYBP-XFZPWNQFSA-N 448.644 3.735 0 1 IHAF CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F 169701459 MLXZHNCPMBZZCF-UHFFFAOYSA-N 448.889 3.843 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4cccnc4)c3)C2)cc1 169709798 SVOCMCITUCPVCK-MHECFPHRSA-N 432.524 3.910 0 1 IHAF O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCCN4CCOCC4=O)cc3)cc12 216014254 XXMMYKLEWPAHMG-UHFFFAOYSA-N 428.872 3.814 0 1 IHAF CC(=O)O[C@@H]1C(=O)[C@]2(O)c3occ4c3[C@](C)(CC[C@H]4OC(C)=O)CC[C@@]2(C)[C@@H]1C(C)C 238777292 ZIKZQHFSXRIGND-PGLIVBTDSA-N 432.513 3.710 0 1 IHAF Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 253650665 HPDUWGRLSICIEG-JXUYPSSRSA-N 429.520 3.848 0 1 IHAF COc1cccc2c1[C@@H]1CN(CCn3c(O)nc4c(sc5ccccc54)c3=O)C[C@H]1CC2 261075232 AUTDQXWEIXAWCN-SJLPKXTDSA-N 447.560 3.987 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2nc(C)cc(C)n2)C3)c1 473180516 XKQYIABGTDIYFT-DXIQSLLYSA-N 429.524 3.931 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(OC)nc3[nH]2)c1 586930152 GOTXMUNSQONQGB-UHFFFAOYSA-N 443.573 3.654 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3ccc(Br)nc3[nH]2)cc1OC 586975648 OUYQLPJUGOYRIX-CYBMUJFWSA-N 442.111 3.548 0 1 IHAF O=C(Nc1nc(Cc2nc3cncc(Br)c3[nH]2)cs1)c1cccc(O)c1 587020069 VLFOAPNLAPDDIE-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cccc(C(N)=O)c3[nH]2)c1 587050232 WRFSIRBFIMVKLG-UHFFFAOYSA-N 427.892 3.625 0 1 IHAF Cc1cc(-c2nc3ncc(Br)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124643 KSLKNJQMINMUOP-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF O=C(N[C@H](c1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1 587225413 WEZSNWOASXZOSD-XMMPIXPASA-N 426.520 3.915 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1[nH]cnc1C(=O)Nc1ccccn1)O2 587397553 WSKHOSKLMIUAMS-VWLOTQADSA-N 439.475 3.857 0 1 IHAF COc1ccc(OC(F)F)c([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962626988 DXPQLDYTJSBSGR-LRDDRELGSA-N 433.329 3.884 0 1 IHAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963638588 UIMOSPGPYQCPQW-AGSBLFPASA-N 425.525 3.701 0 1 IHAF C[C@@]1(Nc2ccc(OC(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ccccc1-n1nccn1 1772580253 PVEBNXINDWQINA-YLJYHZDGSA-N 446.433 3.714 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356289689 XWAHUPBCOYOOPS-PLXFJCCSSA-N 435.568 3.769 0 1 IHAF CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 95569796 UHZXBUONNVSXLC-SFHVURJKSA-N 445.493 3.754 0 3 IHAF C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O 13807752 OBFAZXJZCQDBEH-OXJNMPFZSA-N 438.450 3.893 0 1 IHAF CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OC)ccc1OC 13817263 LGBBTSHNLLSNTC-OQHXPNFOSA-N 441.524 3.884 0 1 IHAF CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N21 16040621 UWSRKUIOGUFOIB-JOCHJYFZSA-N 426.520 3.723 0 1 IHAF biogenic CC[C@H](C)N1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771828 KOFQMJHFDMHQST-VNJOCVIMSA-N 447.535 3.669 0 1 IHAF biogenic COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1 43080681 ALKUUIDKRJZTBK-QGZVFWFLSA-N 436.511 3.620 0 1 IHAF Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12 49112363 QKVZOWPLOFOSQQ-UHFFFAOYSA-N 434.301 3.728 0 1 IHAF Cn1c(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc2ccccc21 71333588 JFAFTOJHBIDQOD-OAQYLSRUSA-N 445.972 3.691 0 1 IHAF COc1cccc(CNC(=O)CNC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC 82084772 YRMRUYYWLLYFMQ-UHFFFAOYSA-N 445.928 3.527 0 1 IHAF CCN(C)C(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82144847 UTRLMEIQKQJASH-HZPDHXFCSA-N 442.560 3.744 0 1 IHAF CC(=O)NCCn1c(-c2cccs2)nc2c(NCc3ccc(Cl)cc3)ncnc21 82221909 GVZROQABFAQOQO-UHFFFAOYSA-N 426.933 3.956 0 1 IHAF O=c1ccc(-c2nc3cc(S(=O)(=O)CC(F)(F)F)ccc3[nH]2)cn1-c1ccccc1 84672169 ASOXHYLKWBYUGP-UHFFFAOYSA-N 433.411 3.717 0 1 IHAF Cc1nn(C)cc1C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167512243 CGWIRTPRUPALLO-UHFFFAOYSA-N 442.523 3.601 0 1 IHAF COCCOc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696315 UBRKIHUMTQKGPQ-NHCUHLMSSA-N 441.549 3.932 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)C4)c3F)C2)cc1 169709347 ZMHJLRCDWKXJLM-HNAYVOBHSA-N 448.489 3.921 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884528 TYKZCJBXBGLFBJ-WTIAFYNJSA-N 429.561 3.836 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OC)CC2=O 587475515 MTAUQCWDNGKEOY-BJKOFHAPSA-N 447.528 3.869 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1sc(NC(=O)CCC(=O)O)nc1C)CC2=O 587492142 AYPZFTDIIDLLMS-OAQYLSRUSA-N 432.498 3.794 0 1 IHAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515210 RETMFESLLPNUGA-HOYKHHGWSA-N 429.513 3.699 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587754878 FIHMLAKJHVPMPX-GIPWTMENSA-N 438.341 3.977 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587806552 JYCJNIXETPAFOO-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(-c2ccccc2)cc1O 587868083 GHUMNCZYODJHIU-UHFFFAOYSA-N 429.358 3.552 0 1 IHAF COc1ccc2c(c1OC)[C@@](c1ccccc1CN1CCN(C)CC1)(C1CC1)N(C)[C@@H](C)C2 962642696 WKVAWEXGJLDPFP-MMTVBGGISA-N 449.639 3.981 0 1 IHAF C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@H](N(C)C)C4)ccc23)C1 1857550880 DXYPZGNOLQPKSH-KCYKTTMJSA-N 445.007 3.700 0 1 IHAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]3[C@H]2C)cc1 2356320472 KNZIUABBUGLNHK-IMXUYTQZSA-N 442.600 3.532 0 1 IHAF CC(=O)OCC(=O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356607260 SHDBIRRQXSOJGM-GGNMDYLGSA-N 434.573 3.824 0 1 IHAF O=C(O)C[C@@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2cccc(Cl)c2[nH]1 2356615606 HYWLMCZZVXAJIH-LSDHHAIUSA-N 447.944 3.561 0 1 IHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95600875 UDCXDSVMXPZHBG-KOSHJBKYSA-N 430.545 3.798 0 3 IHAF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 775081 ZJMJOOICLZKAIP-ZDUSSCGKSA-N 444.459 3.674 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4055154 INAKJWVVLPRSML-UNMCSNQZSA-N 429.948 3.898 0 1 IHAF COc1cc(C)c(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)c(C)c1 14971461 RNVBYSSYXDLACM-QFIPXVFZSA-N 425.573 3.993 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]1[C@@H]2C 25206081 XLAGJGYXKBDIQM-HEKVJCBVSA-N 432.571 3.809 0 1 IHAF CC[C@H](C)N1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771664 TWOWLNZKJAGDBM-HPIXUHPUSA-N 447.535 3.669 0 1 IHAF biogenic O=C1NC(=O)c2ccc(C3CCCC3)cc2/C1=C/NCc1cc(=O)c(-c2ccoc2)c[nH]1 40421869 OZOLFJMARMOUPD-UUYOSTAYSA-N 429.476 3.693 0 1 IHAF O=C(CN1CCC(NCc2c[nH]c(-c3ccc(Cl)cc3)n2)CC1)N1CCc2ccccc21 45195575 NJJZUIYQYQFMOG-UHFFFAOYSA-N 449.986 3.873 0 1 IHAF CC[C@H](C)NC(=O)c1c(C)nn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73142268 WFJBUKXLKMXFQU-INIZCTEOSA-N 426.542 3.818 0 1 IHAF CC(=O)NCCn1c(CC(C)C)nc2c(NCc3cccc(C(F)(F)F)c3)ncnc21 82178950 MDSQXCVWGKRHPK-UHFFFAOYSA-N 434.466 3.792 0 1 IHAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)CC(C)C)c1C 101417610 PLZGWLLSOZJYGM-ROUUACIJSA-N 446.573 3.641 0 1 IHAF COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(NC(C)=O)cc23)c(F)n1 117424916 IWGLCABRVPLEJZ-UHFFFAOYSA-N 438.438 3.801 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1(O)CCC1 168970159 JCOIGYVGPKMQRM-TYKWCNGQSA-N 426.601 3.781 0 1 IHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@@H]2CC[C@H](C2)C1 169699401 POIDEUIQVZGCJM-VXGBXAGGSA-N 444.511 3.893 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cnc(Cl)cc4[nH]3)cc2)cc1 586944835 XTLCJKGCUCMSDQ-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF N[C@H](N=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587167448 NKGVUQKVKMZFIE-QGZVFWFLSA-N 431.474 3.955 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)CC2=O 587475314 MBKQLEPZKSLUNU-HRAATJIYSA-N 443.544 3.796 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587580297 BWOQPYYMTDKVFA-SBJAYZTMSA-N 428.444 3.636 0 1 IHAF COc1ccc(-c2ccnc(SCC(=O)n3ncc4ccc(Cl)cc4c3=O)n2)cc1 587653980 FZLVJCWLYCFTPU-UHFFFAOYSA-N 438.896 3.948 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723291 WOEOWWYMBRVSBZ-SKLCBMLGSA-N 441.203 3.640 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768882 RTFHWRJBIQXOFR-SIKLNZKXSA-N 446.425 3.629 0 1 IHAF Cc1cc2c(cc1O)[C@@](c1ccccc1)(c1ccc(C3OCCO3)cc1)N[C@H](C(=O)O)C2 963508764 MIFAUWBHDZBRCP-BKMJKUGQSA-N 431.488 3.637 0 1 IHAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521014 AIKBZGBJRMCLNS-QFBILLFUSA-N 428.872 3.700 0 1 IHAF CC(=O)[C@H](Cc1ccc(O)cc1)C(=O)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 1772636851 FWAGIKXJAJAPED-QHCPKHFHSA-N 445.563 3.607 0 1 IHAF CC(C)[C@@H](NC(=O)C1CCOCC1)c1nc(C(=O)NC2CCC(F)(F)CC2)cs1 1772648844 VMUIUWCHOCDDBU-MRXNPFEDSA-N 429.533 3.691 0 1 IHAF CC1CC(NCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1 1857597935 XBWHBOGLJVGXNV-UHFFFAOYSA-N 427.599 3.782 0 1 IHAF CC1(C)OC[C@@H](c2ccc(CC(=O)N=c3ccn(Cc4ccc(F)c(F)c4)[nH]3)cc2)O1 1857647091 FQOZFYKBOBBSJQ-FQEVSTJZSA-N 427.451 3.637 0 1 IHAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)[C@@H]3O 2356604051 OQECEDMGMJXABR-PHXOXPLKSA-N 442.552 3.908 0 1 IHAF Cc1noc(C)c1COc1ccc(C(=O)N[C@H]2CN(Cc3ccccc3)CCC[C@H]2O)cc1 2356826607 HYGKTHCIUIDTMA-LOSJGSFVSA-N 449.551 3.626 0 1 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4296912 PLFUNYDNCMZUHY-FPOVZHCZSA-N 446.931 3.584 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@H](C)n1c(=O)cc(C(F)(F)F)c2c(C)nn(C)c21 8605352 WBZPGSNGNHNHBO-JTQLQIEISA-N 442.825 3.924 0 1 IHAF CCc1cc(OCC(C)(C)CN(C)C)cc([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 16052579 VVVFEPKRHINSIE-OAQYLSRUSA-N 426.561 3.737 0 1 IHAF in-vitro COc1ccc2c(c1)C=CC21CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2O)C3(C)C)CC1 27308293 LMHQMJCUYXWZDL-MEKIYTOJSA-N 431.598 3.573 0 1 IHAF CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1Oc2cc4c(c(O)c2C(=O)[C@]31O)C=CC(C)(C)O4 33832150 HMLFQVDHVQECID-WIOPSUGQSA-N 434.444 3.942 0 1 IHAF biogenic COc1ccc(-c2nc(CCOc3ccc(C[C@]4(C(=O)O)CCCO4)cn3)c(C)o2)cc1 34717802 HEIQVRRGXSCNIH-DEOSSOPVSA-N 438.480 3.851 0 1 IHAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O 40848498 ILVXQPRFMVXZRH-UHFFFAOYSA-N 447.520 3.502 0 1 IHAF NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 73162631 HWCUUYTXPDRXJK-OAHLLOKOSA-N 426.888 3.717 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccnc1 95893736 FLQBTJNHFAYTGF-BHDDXSALSA-N 448.910 3.756 0 1 IHAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1CC1CCCCC1 101037776 CIGPMEJOJRXRPJ-UHFFFAOYSA-N 437.521 3.848 0 1 IHAF c1cc2c3cnc(Nc4nc(CN5CCNCC5)cs4)nc3n(C3CCCC3)c2cn1 117683725 XWWYSAVKDKITGM-UHFFFAOYSA-N 434.573 3.700 0 1 IHAF O=c1cc(-c2ccnc(NC3CCOCC3)c2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 144796010 QCNKJXGMVHYABN-OAQYLSRUSA-N 443.906 3.875 0 1 IHAF CCOC(=O)c1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2OC)cc1 169694813 XKHNTZZCAORYMH-WOJBJXKFSA-N 437.492 3.760 0 1 IHAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 586932042 UBDIDCSDYPFOHG-UHFFFAOYSA-N 435.505 3.623 0 1 IHAF Cc1ccc(N2C[C@H](C(=O)c3c(CO)oc4cc(Br)cnc34)CC2=O)cc1 587275479 BUUMRLUJIUKWFK-GFCCVEGCSA-N 429.270 3.627 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1N1CCOCC1)[C@@H](C2)C3=O 587420463 XBAHWPACHIVBGO-HRAATJIYSA-N 430.298 3.783 0 1 IHAF COc1ccc2c([C@]3(C(O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cccc2c1 587601877 VFLPRDJBCNCVEZ-GJZUVCINSA-N 444.439 3.722 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587758016 WIIITVRKCUBFTB-FTNGCUSPSA-N 445.329 3.706 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587777466 ICINQVLPILVZMA-RKFVTTHHSA-N 433.321 3.887 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCOCC5CC5)[nH]c4c3)cc2)CC1 587783588 VNJDUYYXXRKQGK-UHFFFAOYSA-N 447.583 3.532 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1cccn1S(=O)(=O)c1ccccc1 963040570 XKBCMFJWIVWGLZ-DEOSSOPVSA-N 433.533 3.691 0 1 IHAF COc1cccc2c1c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCN1CCOCC1 1772604132 HQNYHYBHLJXSIB-UHFFFAOYSA-N 437.584 3.681 0 1 IHAF O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791098 OEUMGMHWPJXXPZ-IFMALSPDSA-N 442.531 3.958 0 1 IHAF COCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 2483126 MSDALYPVVHBBIN-UHFFFAOYSA-N 430.432 3.550 0 1 IHAF CC(C)C[C@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957887 BTAGMGMDLICHIS-CJFMBICVSA-N 448.523 3.528 0 1 IHAF biogenic NCC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1 28355004 SYQYTIBYHLUOIU-UHFFFAOYSA-N 425.510 3.873 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccccc4OC)CC3)nc(N)n2)cc1 28761976 BYJFQTAEZVFXFM-UHFFFAOYSA-N 432.524 3.687 0 1 IHAF O=C1CNC(=O)N1CCCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 29559413 UUYRCQYBLRBKJC-KNQAVFIVSA-N 440.494 3.606 0 1 IHAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]1(O)[C@H](O)[C@H]3O 38992282 SFIBNALHKRCVQL-SUQVONJISA-N 448.644 3.768 0 1 IHAF CCOC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2ccccc2)c1C(=O)OCC 96923783 NIMKPGAVPLMXBH-UHFFFAOYSA-N 432.432 3.999 0 1 IHAF Cc1ccc(OCc2cn(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)nn2)cc1 96933873 KUKAYNWIDWBUEE-UHFFFAOYSA-N 448.548 3.676 0 1 IHAF CC(C)(C)C#Cc1cc(N2C(=O)[C@H](CCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113822428 STOZQKFADWAOMO-OALUTQOASA-N 433.570 3.907 0 1 IHAF N[C@H]1C[C@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904317 HQICZWRMSXLUFU-HOTGVXAUSA-N 447.493 3.578 0 1 IHAF Nc1ccccc1-c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587248741 CUHSTJQIBCLCLF-UHFFFAOYSA-N 434.521 3.500 0 1 IHAF C[C@]1(CCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580669 CUEOPCAEWDKSTJ-CJFMBICVSA-N 429.428 3.799 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587717086 FGHMSRDJHQKUIA-NIVTXAMTSA-N 430.268 3.632 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587803483 QAHXKWKPTBAFEP-FVINQWEUSA-N 447.308 3.948 0 1 IHAF CC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4cnc5ccccn45)n3)cn2)CC1 653891114 FBFCEASGGVTKEY-UHFFFAOYSA-N 436.907 3.568 0 1 IHAF CCOC(=O)C[C@@]1(C(F)(F)F)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963181656 HACGFMRLABADSQ-LKFCYVNXSA-N 433.732 3.669 0 1 IHAF CCCNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 1772647075 WAHDPDPYGAXIOB-DEOSSOPVSA-N 447.560 3.963 0 1 IHAF COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccco2)c1 3059144 UAQAYDBKQUTZOH-UHFFFAOYSA-N 427.507 3.839 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274867 UMKKHSDQCZGTPJ-CEMLEFRQSA-N 429.561 3.884 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCCCOc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27208300 USEPDHPMKRJNFK-JOCHJYFZSA-N 440.496 3.917 0 1 IHAF COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C[C@H]3CCCN3C2=O)cc1O 29407896 QIBUSAIWDNWHPY-MRXNPFEDSA-N 425.481 3.732 0 1 IHAF COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1 40950140 NKRRZFOQPKVEPI-UHFFFAOYSA-N 425.439 3.738 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2ccc(F)cc2[nH]1 45298369 SWCUCLJSJIARIJ-JOCHJYFZSA-N 445.450 3.985 0 1 IHAF O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CCNCC1 95559223 VSINQIGHSNAJHA-UHFFFAOYSA-N 425.532 3.878 0 1 IHAF CSc1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1 95580172 QUVFEIAGJQJKEC-UHFFFAOYSA-N 447.047 3.945 0 1 IHAF COc1ccccc1-n1ncc2c1C(C)(C)CCN(C1[C@@H]3CC4C[C@@H]1CC(O)(C4)C3)C2=O 101668428 VZUTXOBHVIWIHK-XJGJDUTBSA-N 435.568 3.944 0 1 IHAF Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NS(=O)(=O)c1ccc(F)c(F)c1 103271979 MMESPGHEDVMZTJ-HOCLYGCPSA-N 436.528 3.532 0 1 IHAF C[C@H]1CO[C@@]2(C[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118936863 MHNJMWLWHYJLNF-VBESLKFKSA-N 446.628 3.656 0 1 IHAF endogenous,in-man C[C@@H]1CO[C@]2(O[C@H]3C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 136032116 GDFVLFBHNREYBP-GYFGGKLRSA-N 448.644 3.735 0 1 IHAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(-c3cncc(Cl)c3)cc2[C@]12N=C(N)N(C)O2 141810632 DAUAAOIXKZLQAE-XZOQPEGZSA-N 435.915 3.774 0 1 IHAF CCOc1cc([C@H]2NC(=O)N[C@@H](c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169688211 LZWHVDIVHJSYTE-CEXWTWQISA-N 439.493 3.825 0 1 IHAF Cc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703508 JZYLVXOKNXFKFF-UHFFFAOYSA-N 440.511 3.537 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299877900 IBEWCSNPLFXGRF-ILWGZMRPSA-N 445.560 3.503 0 1 IHAF Cc1nc2ccccn2c1/C=C/C(=O)NCCc1ccc(C(=O)Nc2ccccc2N)cc1 473097974 DYIZONIZSVWFND-BUHFOSPRSA-N 439.519 3.849 0 1 IHAF CSc1ccc2nc(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586941610 CNROUILRWDZWOE-UHFFFAOYSA-N 426.567 3.983 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587154100 CVEPSKRTKKYGNA-OAQYLSRUSA-N 430.505 3.572 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cn(C)c3ccccc13)CC2=O 587470565 LFZIXBYWGZMCQS-RUZDIDTESA-N 435.476 3.829 0 1 IHAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587497401 AMJAMZYXPSTSNH-QHCPKHFHSA-N 438.867 3.800 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@H](C)N3CCCC3)c(=O)c3ccccc23)cc1OCC 587670938 WNLNSFNQCYUOCZ-KRWDZBQOSA-N 435.524 3.985 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587765614 KPMCDOWHNMIZBM-XCLFUZPHSA-N 433.321 3.684 0 1 IHAF COc1cccc(C(=O)c2ccc(-c3nc4cc(S(=O)(=O)N(C)C)ccc4[nH]3)cc2)c1 587930614 KLXRORWXIOXCSG-UHFFFAOYSA-N 435.505 3.720 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@](C)(C[C@@H]1CCCCN1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628967 QUSJCHVCESDYSU-VAXXYWNWSA-N 430.545 3.883 0 1 IHAF Cc1cc2c(cc1O)[C@](c1ccccc1)(c1ccc(C3OCCO3)cc1)N[C@H](C(=O)O)C2 963508766 MIFAUWBHDZBRCP-NVQXNPDNSA-N 431.488 3.637 0 1 IHAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCN2C[C@H](F)C3)cc1F 1772578158 CYADIXZUNKDWSB-DIFFPNOSSA-N 448.948 3.725 0 1 IHAF COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Cl)cc12 1772598965 UHUWNVPMWXPLFI-WSZRMNBISA-N 441.915 3.632 0 1 IHAF CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCCO4)c2)cc1 1857613499 GLDUGTUAULCZFO-UHFFFAOYSA-N 447.491 3.794 0 1 IHAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5cccc(F)c5F)cnn4c3)cc2)CC1 1911579057 HQUWHMMPSSHZIW-UHFFFAOYSA-N 449.505 3.968 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@@]2(O)C3=C4Nc5ccccc5[C@@H]4C=CN3c3ccccc32)c1 2356312940 NDQNGIXNRPVVPK-RTFHYFGRSA-N 439.515 3.649 0 1 IHAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356640004 LLCJOXCAWZSRIQ-PLACYPQZSA-N 435.490 3.595 0 1 IHAF O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791100 OEUMGMHWPJXXPZ-IRLDBZIGSA-N 442.531 3.958 0 1 IHAF COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 5070826 GPOCPESPEZAFGI-HTAPYJJXSA-N 425.573 3.767 0 1 IHAF CC(=O)Nc1ccc(N2C(=O)CS(=O)(=O)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1 6040340 ZUZXVWQPDGGKLL-HSZRJFAPSA-N 436.489 3.898 0 1 IHAF C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cc1OCCCN1CCOCC1 13806957 INXWPZVQQRCXEC-UHFFFAOYSA-N 447.539 3.907 0 1 IHAF CC(C)c1nc(-c2cccnc2)c(-c2ccc(F)cc2)n1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O 13833965 ALLUALRNIBGJAM-MBUYQLGJSA-N 439.487 3.932 0 1 IHAF in-vitro O=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(OCCN2CCCC2)cc1)C(F)(F)F 26652758 PROUHBZGWQMIIU-OAQYLSRUSA-N 434.458 3.903 0 1 IHAF CC[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1 28641322 QKLHYZWCYGEBKS-LJQANCHMSA-N 440.588 3.579 0 1 IHAF CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12 28756472 TYZHQBDAURUPAU-RTWAWAEBSA-N 441.535 3.801 0 1 IHAF O=P(O)(O)C(O)(CCc1cccc(-c2ccccc2-c2ccccc2)c1)P(=O)(O)O 35049987 LUPZZJDPXCBGRW-UHFFFAOYSA-N 448.348 3.955 0 1 IHAF CC1(C)CCc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1 40896574 SFYAQTJYCBNKMW-UHFFFAOYSA-N 434.533 3.550 0 1 IHAF COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1CN(C)CCN(C)C)OCO2 45364531 XIWMWPZEFXRERA-UHFFFAOYSA-N 435.524 3.545 0 1 IHAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C(F)(F)F)cc1c2C 53298364 CXWGNARFFPKOIW-JOCHJYFZSA-N 444.409 3.797 0 1 IHAF COc1ccc2nc(/C=C/c3cccc(C(=O)O)c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1 58569321 YBIUUOWRMKMPHR-LFYBBSHMSA-N 442.427 3.961 0 1 IHAF COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 58584140 YJSMEONIEBYZRH-TUNNFDKTSA-N 438.549 3.564 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OCC(C)(C)N(C)C)C(C)C)cs1 82070402 BESCBKMHHVBANX-IBGZPJMESA-N 447.601 3.847 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)N2CCCCC2)co1 82074472 GIYPEZBKTLNTTH-QHCPKHFHSA-N 447.535 3.978 0 1 IHAF COCCCNc1ncc(-c2nc(C)c(C)o2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82166617 DUXXHACPFLOSGH-UHFFFAOYSA-N 428.489 3.890 0 1 IHAF CC(C)[C@@H]1Cn2c(c(NCc3ccoc3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82206096 CMRLUVNFJWXCCM-NRFANRHFSA-N 430.508 3.867 0 1 IHAF Cc1c(C2=C[C@H](c3cccc(Br)c3)NC(=S)N2)nnn1Cc1ccccc1 95577151 IWEJEOWWKDPROU-QGZVFWFLSA-N 440.370 3.957 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)Cc2ccccn2)[C@@H](CO)N3C)cc1 95878329 ONKATLIHLUFQGM-RWUBSVTLSA-N 443.547 3.700 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1 100807382 HSCXWVCBXQDGDC-XPWALMASSA-N 443.478 3.702 0 1 IHAF COc1cc(OC)cc(-n2nc(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c3ccccc3c2=O)c1 166122981 QQMCNMHLDDNXAR-XCGNWRKASA-N 435.524 3.957 0 1 IHAF C/C=C(/C)C(=O)O[C@H]1[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@]3(C)[C@@H]1OC(=O)/C(C)=C\C 238782893 NSNFAJGODRMRTH-RIQUWIOHSA-N 432.557 3.621 0 1 IHAF O=C(CCc1nc2cc(Br)c(F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587023731 GBMMCXPDIXESJF-UHFFFAOYSA-N 447.293 3.949 0 1 IHAF Nc1nc(Cl)c2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc2n1 587119231 AIBADGVWZVQZET-UHFFFAOYSA-N 430.781 3.984 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(OCCN3C(=O)c4ccccc4C3=O)cc1)O2 587390696 HREMWIKIXIURDN-HSZRJFAPSA-N 442.471 3.959 0 1 IHAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579580 OUJSPKQVOFICAM-PXDATVDWSA-N 447.443 3.928 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1OCCN1CCOCC1 587584818 BDNNZKCUTBVGMN-ZEQKJWHPSA-N 447.487 3.806 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccn1)[C@H](O)c1ccccn1 587585837 GTAWABJTAVVAFU-FTBPSBKWSA-N 426.428 3.773 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 587869833 OYKAOPDTZNFKNP-HNNXBMFYSA-N 444.413 3.974 0 1 IHAF COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1 653827954 YVDQCMBKHJXCJP-UHFFFAOYSA-N 445.504 3.739 0 1 IHAF COc1cc(OC)c2c(c1)O[C@H](c1ccccc1)[C@@]1(NCCc3nc4ccccn4c31)C2=O 962986478 UKYVODQOKQVVIS-FTJBHMTQSA-N 441.487 3.709 0 1 IHAF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1CN1CCCCCC1 963526224 NVLQAGPSYAVBTJ-LVXARBLLSA-N 438.568 3.948 0 1 IHAF COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN[C@@H](Cc2c[nH]c3ccccc23)C1 1772643884 LQSJKZJFLBYWLI-GDBMZVCRSA-N 426.948 3.753 0 1 IHAF O=C(/C=C/c1ccccc1)OCc1cn(Cc2ccc(I)cc2)nn1 1857547303 UYIVYWMGQIERSZ-DHZHZOJOSA-N 445.260 3.688 0 1 IHAF COc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3C)sc2c1 1857557627 LHPLKOLDHUQSRI-UHFFFAOYSA-N 442.526 3.538 0 1 IHAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)on5)cc4)c12)CCC3 1857609333 XQWVUPIFUFPTGE-UHFFFAOYSA-N 442.401 3.510 0 1 IHAF Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H](C)c1onc(-c2ccc(F)cc2)c1C(=O)O 2356340055 GKPCWQRDLTVBAC-ZDUSSCGKSA-N 435.415 3.559 0 1 IHAF CN(C)c1ccc(C(=O)N[C@@H]2C[C@@H](c3nc(-c4ccc(Cl)cc4)no3)N(C)C2)cc1 2356875340 ZOYYGFHDZISDQU-MJGOQNOKSA-N 425.920 3.631 0 1 IHAF Cc1c(Cl)cccc1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205230758 YRDVXQHMKYXHOV-XHDPSFHLSA-N 429.300 3.865 0 3 IHAF CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CN(C)C(=O)c1cccc(Cl)c1)n2C 8608089 GEWKJNFUDNICEW-UHFFFAOYSA-N 448.976 3.529 0 1 IHAF CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)n(C)n2)cc1 8635341 WCOCTAQAUJSLRB-TYPHKJRUSA-N 449.624 3.822 0 1 IHAF biogenic COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccccc3)C2)c(OC)c1 40873755 OGIIUXYZHMCPAB-JOCHJYFZSA-N 437.521 3.707 0 1 IHAF O=C(NCCCN1CCCC1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085395 HESBEMCSMMLIMZ-QHCPKHFHSA-N 446.551 3.702 0 1 IHAF COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82086139 OLALMCYVPPGCMK-KRWDZBQOSA-N 430.913 3.952 0 1 IHAF CCN(C)C(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82144845 UTRLMEIQKQJASH-HOTGVXAUSA-N 442.560 3.744 0 1 IHAF CC(C)(C)C(=O)N(CC(=O)O)C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1ccccc1 84687952 UIOKYSZTQDGGFB-DENIHFKCSA-N 440.565 3.902 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95688649 VAJTWMVZCANAHM-PMAPCBKXSA-N 445.604 3.641 0 1 IHAF Cc1noc(C)c1NC(=O)NC[C@H]1CC[C@H]2[C@H](CN2Cc2cccc(-c3ccccn3)c2)O1 95795538 XMDDMKZDIRWMLB-PUHATCMVSA-N 447.539 3.907 0 1 IHAF CC[C@H](C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OC)cc2F)CC1 144488324 BATNNVSKXWJEQB-AWEZNQCLSA-N 426.496 3.826 0 1 IHAF COC(=O)[C@@H]1[C@@H]2C[C@H]3CC[C@@H]1N3C/C2=C\c1ccc(I)cc1Cl 169368611 CITPUJYNYUEWLI-YFBGHYIRSA-N 443.712 3.984 0 1 IHAF CO[C@H](C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1 218272295 ZXSRGQFMTVABKG-PMUMKWKESA-N 442.907 3.849 0 1 IHAF C=C(C)[C@H]1CC2=C(C(=O)OC)[C@H](O[C@@H](C)CC)C(=O)C=C(C)C[C@@H]3C=C(C(=O)O3)[C@H](C1)O2 299806150 MFAOJWKVAMAJML-LHXOAYRSSA-N 444.524 3.739 0 1 IHAF COCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 299878605 JJKDKBQLHXGWAD-DZLUEKEQSA-N 433.556 3.874 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1cccc(CC(N)=O)c1N)CC2=O 587472725 LPMFFEQDZLABKL-SANMLTNESA-N 430.504 3.864 0 1 IHAF CN1CCC[C@H]([C@@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587595658 PUDZVTASMMJEBD-CTIGNXTNSA-N 430.460 3.513 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587724064 ZDGKQCYBQUGEHD-YYSFKGJASA-N 430.268 3.898 0 1 IHAF CCOC(=O)C(=O)[C@H]1CCCC[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950094 DNYFFRRPTCBWRJ-VGSWGCGISA-N 439.474 3.875 0 1 IHAF CCOC(=O)c1ccccc1[C@]1(c2ccsc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963468696 IQAWLWKPOWTYIN-RDPSFJRHSA-N 437.517 3.830 0 1 IHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c(OC)c1 1857549160 FBQLJIUGGAQQBU-UHFFFAOYSA-N 443.507 3.520 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H]3CCO3)cc21 1857577496 OCDQIYXSFVQKGL-JOCHJYFZSA-N 441.531 3.859 0 1 IHAF CC[C@@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356338511 ZFTUVYVXVWUVOQ-ZRUGDAJOSA-N 432.557 3.888 0 1 IHAF COc1ccc([C@]2(OC)O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@]2(C)O)cc1OC 2356672369 HGNZMFBTCJXSJN-LLRMEMOYSA-N 448.512 3.687 0 1 IHAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5O 4084197 FSKLZSPCEUEGAS-HFTBZQKESA-N 435.605 3.516 0 1 IHAF biogenic COc1ccc([C@@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1 45188413 PFUDKNGOYHRVNW-SANMLTNESA-N 431.536 3.541 0 1 IHAF NC1=N[C@H](c2ccccc2)NC(NCCCOc2c(Cl)cc(Cl)cc2Cl)=N1 71281641 UDCBELIEEBQGTD-INIZCTEOSA-N 426.735 3.978 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187448 BUZSUTUUJDGESF-UHFFFAOYSA-N 446.530 3.541 0 1 IHAF O=C(Cc1ccc2c(c1)CN=C2c1nc2ccc(N3CCOCC3)cc2[nH]1)[C@H]1CC1(F)F 96174723 YLJGVXPRNVMFJZ-GOSISDBHSA-N 436.462 3.517 0 1 IHAF CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H](N)CC3)C1 143228896 ZEHJDLQFSGUSOK-XZOQPEGZSA-N 449.016 3.743 0 1 IHAF COC(=O)[C@@H]1[C@H]2C[C@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 253698752 RLAZFIRTXSVDJS-YTEUYLGWSA-N 443.712 3.984 0 1 IHAF COC(=O)[C@H]1[C@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@H]2CC[C@H]1N2C 254091697 CBJOUDDJDVEZLS-XRXFAXGQSA-N 427.928 3.737 0 1 IHAF Nc1nccc(-c2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccccc23)n1 299850069 ABIHXIDYNKTAHB-UHFFFAOYSA-N 429.299 3.680 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(N2CCSCC2)nc2ccc(OC)cc12 299859123 HNRHYRQXZSPTGO-AUMRAELSSA-N 427.614 3.950 0 1 IHAF COc1cnc(-c2cccc(Cn3nc(-n4ccc5ccc(F)cc54)ccc3=O)c2)nc1 299862476 NBQKTJYWVFVDQQ-UHFFFAOYSA-N 427.439 3.840 0 1 IHAF O=C1Nc2ccccc2[C@@]12N1CCC[C@@H]1[C@@H](c1ccccc1)[C@@]21N=C(c2ccccc2)OC1=O 473110972 YTUOCJDEHIEQCB-SFUJYVBYSA-N 449.510 3.838 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1 587111280 DHIWXQZLYFFKEK-UHFFFAOYSA-N 436.781 3.724 0 1 IHAF COC(=O)/C(=C/N(C)C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337147 NLVPCZKZSSFQSN-WBMUOIJFSA-N 425.456 3.658 0 1 IHAF O=C(O)CN1N=C[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587342024 YIDFSYKOMRJETB-LADGPHEKSA-N 432.407 3.676 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c3ccnc-3[nH]c(I)c1F)O2 587387957 XOHBWOPHOFASFY-LBPRGKRZSA-N 437.212 3.855 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1)O2 587393256 DHRTUUPKDNIONG-HJPURHCSSA-N 432.517 3.632 0 1 IHAF CCCc1c(O)ccc2c1OC1(CC2=O)CC2(CN(S(=O)(=O)c3ccccc3)C2)C1 587494344 WFNNGRHSZXZXCG-UHFFFAOYSA-N 427.522 3.533 0 1 IHAF C[C@@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579752 PBCIFPZEGLZUIS-QPPBQGQZSA-N 433.416 3.870 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1c(N2CCOCC2)nc2ccccn12 587586542 ITKABYFPDVBENU-GBXCKJPGSA-N 443.459 3.579 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587734223 UJCFEJAFLWITQC-BBATYDOGSA-N 430.314 3.550 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1n[nH]c2ccccc12 653711355 CICCXFAQQKDZBU-UHFFFAOYSA-N 425.492 3.778 0 1 IHAF COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C(C)C)nn1-c1ccc(F)cc1 653899235 TXJFTVDVQYRUQE-NRFANRHFSA-N 441.459 3.535 0 1 IHAF CC(=O)[C@H]([C@H]1CCC(=O)N1)[C@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778763 RQANMZXOMKVRHP-ZJCBTPCYSA-N 441.572 3.537 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C(=O)N(C)c3c(Br)cc(C)cc31)N(C)[C@H](C)C2 962623923 CRUUHMSPQQPPGQ-MCMMXHMISA-N 445.357 3.871 0 1 IHAF COc1cc(N(Cc2c(F)ccc(C)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772593652 XCUVHFCZRLXWDA-CVEARBPZSA-N 430.451 3.997 0 1 IHAF C=CC(=O)N1CC[C@@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)[nH]c(=N)nc32)C1 1857594799 KORRUNGKDWGDNJ-CQSZACIVSA-N 448.552 3.584 0 1 IHAF CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CC[C@H](O)C(C)(C)O 2356462754 CNRLXVAPOXIIJK-UNMCSNQZSA-N 442.508 3.911 0 1 IHAF Cc1cc(=O)c(O)cc2c1C[C@@H](C)[C@@H](C=CC=C[C@H]1CCc3c(C)cc(=O)c(O)cc3O1)O2 2356692691 HIFINEVHSHYJHR-FUMQJTLXSA-N 448.515 3.881 0 1 IHAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccc(-c2ccccc2)cc1 775400 UPFLHFXIWHVDCI-IBGZPJMESA-N 432.451 3.898 0 1 IHAF CCCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953748 HGHBFGPEVDBSSW-NLFFAJNJSA-N 447.535 3.670 0 1 IHAF biogenic COc1ccccc1NC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1 28523650 ZEKFQPATDFGTGI-LJQANCHMSA-N 436.478 3.824 0 1 IHAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1 28525229 YILNPRPYCRADTF-UHFFFAOYSA-N 425.335 3.860 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3CCC(C)(C)CC3(C)C)CC2)c2ccccc21 49112055 VDOBZFFHOXPQEY-OAQYLSRUSA-N 426.605 3.791 0 1 IHAF O=c1[nH]cnc2cc(-c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)ccc12 73296509 NVRMIMQONQVGHQ-UHFFFAOYSA-N 430.512 3.581 0 1 IHAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CC1CCCCC1)[C@H](c1ccccc1)CN2 82224433 YHTFSRSKMCYGGU-QFIPXVFZSA-N 446.551 3.923 0 1 IHAF CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc(Cl)c2)CC1 95563455 MJYQMQCVUXOIFY-UHFFFAOYSA-N 438.380 3.933 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874548 UXWFLCHGNOUGGB-FULLSBAXSA-N 441.575 3.742 0 1 IHAF CC(C)(C)n1ncc(OCc2nnc(-c3cc(F)c(F)c(F)c3F)o2)c(Cl)c1=O 103215895 SAVVFJSYAYQNHG-UHFFFAOYSA-N 432.761 3.837 0 1 IHAF Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21 118529912 LEDZNERMENQHCL-HDICACEKSA-N 425.492 3.974 0 1 IHAF O=c1cc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc2o1 299837510 QVRKZWVZNWDNPD-HNNXBMFYSA-N 449.334 3.662 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(C(=O)O)cc2[nH]1 586935082 GFTNPXZEVVCJHT-MRXNPFEDSA-N 433.555 3.651 0 1 IHAF Brc1cnc2c(-c3nc4ccc(I)cc4[nH]3)cnn2c1 587009312 ZQVXNKUNVQLLCH-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597306 YDBISRCXUAICTR-OFVILXPXSA-N 432.428 3.690 0 1 IHAF COc1ccc2oc(N)c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)c2c1 587743627 DZDDBULWQGGIGG-DYBLOJMWSA-N 433.277 3.909 0 1 IHAF CC(C)(C)OC(=O)n1cccc1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962648273 ZDYTVPLDGDVDIK-GOEBONIOSA-N 426.391 3.858 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@](c3ccccc3)(c3c(-c4ccccc4)[nH]oc3=O)c3cccc1c32 963037512 VOZRHFGRIPAMGC-DNOBIOAJSA-N 437.499 3.980 0 1 IHAF COCCOc1ccc([C@@]2(CCCC(=O)O)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609684 NUZSMQBYPUTCSM-CRICUBBOSA-N 443.540 3.762 0 1 IHAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@H](O)C[C@@]2(C)CO 2356489695 GVSSYXYWYPFQFO-BLWYRRGNSA-N 436.589 3.951 0 1 IHAF Cc1cc2c(F)c(Oc3ncnn4cc(OCCCS(C)(=O)=O)c(C)c34)ccc2[nH]1 3937946 DZEADOQXGYJGID-UHFFFAOYSA-N 432.477 3.572 0 1 IHAF CCN1c2ncc(CS(=O)(=O)c3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780576 JWDXFZMJSOKLBM-UHFFFAOYSA-N 442.928 3.852 0 1 IHAF CC(C)c1ccc(N2C(=O)[C@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1 25205267 CDYQCTHDLACWQT-FUHWJXTLSA-N 426.904 3.588 0 1 IHAF biogenic CN1c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(N)=NS1(=O)=O 26990726 XCHIPQZDKHEGGT-UHFFFAOYSA-N 434.308 3.517 0 1 IHAF COc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)c2ccc(N(C)C)cc2)cc1 29408736 CDZCZGKIWKGBRG-UHFFFAOYSA-N 426.494 3.781 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 38140974 ZPUMGYOKBMEWHV-GLDPYIMESA-N 447.560 3.806 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCSCC2)nc2ccc(OC)cc12 45323724 HNRHYRQXZSPTGO-FYSHCQJKSA-N 427.614 3.950 0 1 IHAF Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1 45384447 HEHDBTXQQZDKLF-UHFFFAOYSA-N 444.539 3.938 0 1 IHAF Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCCC3)CC2)cc1 62224981 JPKXYHFSWDFHJS-DEOSSOPVSA-N 434.563 3.900 0 1 IHAF CC(=O)N1N=C(c2cc3c(Br)cccc3oc2=O)C[C@H]1c1ccc(O)cc1 64528374 HLMDFDICHJSNAA-SFHVURJKSA-N 427.254 3.959 0 1 IHAF Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](N5CCCN(C)CC5)C4=O)cc3)sc2c1 104009928 LOAHIBYNFUOACC-FQEVSTJZSA-N 434.565 3.541 0 1 IHAF COc1cc2ncccc2cc1NC(=O)c1csc2cnc(N(CCO)C(C)C)nc12 113654929 OBPQTEPMGGYCSV-UHFFFAOYSA-N 437.525 3.708 0 1 IHAF CC(=O)Nc1cc(C(N)=O)c2ncnc(NCc3ccc(Cl)c(C(F)(F)F)c3)c2c1 114347404 KUQUNHFTYSHCGM-UHFFFAOYSA-N 437.809 3.971 0 1 IHAF CCc1noc(C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(cn(C)c3C)-n3c(C)nnc32)n1 221278574 BDWGOOZSGJOVAP-INIZCTEOSA-N 435.919 3.956 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 255262183 RDNJHHULCYTZBN-LGVNRQGMSA-N 446.628 3.657 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4C[C@H]5CCC[C@@H]5C4)n3)C2)cc1 261178318 VKQMFHPEHISFNM-UOAUAQBLSA-N 435.572 3.568 0 1 IHAF Nc1nc(O)c2c(-c3ccccc3)c(-c3ccc(CCCN4CCOCC4)cc3)[nH]c2n1 299833142 OLJVWWCJLCGBHS-UHFFFAOYSA-N 429.524 3.845 0 1 IHAF CN(CCNCc1cn(-c2ccccc2)nn1)CCNc1ccnc2cc(Cl)ccc12 299868030 ZGKCRAZBIJNMNH-UHFFFAOYSA-N 435.963 3.602 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cncc(Br)c2[nH]1 586985699 ZZWSATJLFOKKIW-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF Sc1nnc(SCc2nc3c(Br)cnc(Br)c3[nH]2)s1 587025001 HTRNOAABHKDZRP-UHFFFAOYSA-N 439.183 3.915 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C(N)=O)c2[nH]1 587141371 QNORWALPDCAQJW-INIZCTEOSA-N 438.912 3.520 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H](C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962921556 OKONDJHAUSOZQD-UTRMDXDHSA-N 439.508 3.978 0 1 IHAF Cc1ccc([C@@]2(c3cccc(C4OCCO4)c3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963506167 FUFFZLIHAYGCRG-HOFKKMOUSA-N 445.515 3.945 0 1 IHAF CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cc4ccccn4)cc3)ncnc2cn1 1772585670 JABKEJXCSLSSEV-FNORWQNLSA-N 439.523 3.811 0 1 IHAF CNC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@@H]1CCc2cc(OC)ccc2C1=O 1857536916 KNWWPIXNKOCWBQ-NRFANRHFSA-O 429.540 3.687 0 1 IHAF O=S1(=O)N[C@H](CCc2ccccc2)Nc2c(Br)cc(Br)cc21 1911572193 PZAMSYRDYVFGLV-CQSZACIVSA-N 446.164 3.874 0 1 IHAF CC1=C[C@H](CNC(=O)c2cncnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356322453 GJKDZISWKZDZMC-ZVDOUQERSA-N 432.528 3.749 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356606322 LLBKWFWTEWVDKM-GIFVPQIBSA-N 448.644 3.735 0 1 IHAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@H](O1)O[C@H](CO)[C@@H](O)[C@H]2O 2356648757 OXPUVXANXMWSSL-XXQYMAHKSA-N 444.609 3.607 0 1 IHAF COc1ccc(C(C)=O)cc1CN1C(=O)[C@@H](Cc2ccccc2)ON=C1c1ncccc1C 61908723 UIBAYSUXWJNLQS-HSZRJFAPSA-N 443.503 3.933 0 3 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080540 CHHYYCYEIWEHRN-VWNXMTODSA-N 431.492 3.694 0 1 IHAF CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cn(S(C)(=O)=O)nc5N[C@@]4(C)CC[C@@H]32)C1 6004518 UAZACUOPCXWOCL-SZAWYWIZSA-N 447.601 3.512 0 1 IHAF COCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832273 ZILJZMILJUAOOD-UHFFFAOYSA-N 440.463 3.776 0 1 IHAF COc1ccc(S(=O)(=O)NCC2CCC(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)CC2)cc1 20765763 VYWVVQDZSFUGGK-GXSOZLSASA-N 436.618 3.721 0 1 IHAF CCCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12 28711104 GYGWFZBFQVKBIO-NWIYRFSSSA-N 436.574 3.541 0 1 IHAF Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)C[C@@H]4CCCO4)cc3)n2)n1C(C)C 40380583 VELBXKDYGYBFSC-SFHVURJKSA-N 441.557 3.926 0 1 IHAF O=C1CCC(=O)N1CCO[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40567854 DZNYCUYNHIVRAK-HHHXNRCGSA-N 440.499 3.709 0 1 IHAF CS(=O)(=O)N1CC2(CCN(C(=O)Nc3ccc4ncccc4c3)CC2)c2ccccc21 45300143 NJHXQCFMMHFIRQ-UHFFFAOYSA-N 436.537 3.580 0 1 IHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82198245 AYQQZNNAILMSSU-FXAWDEMLSA-N 445.560 3.659 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261148 ARGQHYFUQIQHEO-GOTSBHOMSA-N 449.016 3.648 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cn2nc(CC(C)(C)C)cc21 95575582 YYAXFDUSWODWGA-WPFOTENUSA-N 440.632 3.641 0 1 IHAF CN1c2ccc(NCc3ccc(Br)cc3)cc2-c2c(cnn2C)S1(=O)=O 95587544 ZBMVJBMVMOIREO-UHFFFAOYSA-N 433.331 3.600 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@@H]1CCC[C@H](C2)N1 113222821 DKOBXVCFOQJIJE-UZLBHIALSA-N 445.498 3.577 0 1 IHAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](C)O 118789819 WBRMOXASXLNSBO-AWEZNQCLSA-N 425.872 3.574 0 1 IHAF CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cc(F)ccc2O1 144419888 RLYUAXKIPPXRPQ-GOSISDBHSA-N 428.464 3.589 0 1 IHAF CN(c1ccc([S@@](C)=O)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2)c1 169311722 NUTVNZYDHVRRAX-GDLZYMKVSA-N 446.525 3.641 0 1 IHAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)NCc3cccs3)cc2[nH]1 222759498 WMSIXLPQDUPXPS-UHFFFAOYSA-N 434.477 3.964 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)N2CC[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c1 261118420 JCYBCKCBKJIKFC-UNMCSNQZSA-N 434.565 3.660 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)c(C)nc4[nH]3)CC2)cc1 586955889 YMNBMZVRHYTWEJ-UHFFFAOYSA-N 449.374 3.906 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(OCCN(C)C)cc3[nH]2)cc1 587041888 HJTSXCOSQFAOGD-NRFANRHFSA-N 440.569 3.790 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccsc2N(C(C)C)C(=O)[C@H]1C(=O)OC 587494071 HWDDFWRKMSLANE-MBSDFSHPSA-N 443.521 3.811 0 1 IHAF CS(=O)(=O)C[C@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608469 QVPSJQIBJFSGRQ-ZJSXRUAMSA-N 449.484 3.775 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587839918 JFRKPAWATFDSOR-VOJFVSQTSA-N 427.339 3.757 0 1 IHAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 962706879 JTGVIHAIWDLPBS-PGRDOPGGSA-N 448.416 3.834 0 1 IHAF COc1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)cc1O[C@@H](C(=O)O)c1ccccc1 962906639 HLWGVPGXOXSIEB-DNQXCXABSA-N 435.524 3.992 0 1 IHAF Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc12 6321934 VDCYTKLCXWLUDF-UHFFFAOYSA-N 436.625 3.973 0 1 IHAF CCN(Cc1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 20105626 NBOQOBKUUQEFOG-UHFFFAOYSA-N 437.359 3.569 0 1 IHAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 43741444 TWOWLNZKJAGDBM-YSANICFGSA-N 447.535 3.669 0 1 IHAF biogenic Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)nc1 96922565 BCPWMLHAZFKMRL-SJORKVTESA-N 434.397 3.711 0 1 IHAF O=C(C[C@H]1CCCO1)C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 100636872 KGFSBINSCSBWMQ-FUPPJEDESA-N 441.616 3.863 0 1 IHAF CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)Cc2ccccc2)n1 113973331 JWIGAPIAAKCSFG-IBGZPJMESA-N 445.566 3.563 0 1 IHAF Cc1ccnc(-c2c(F)cccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1 167208100 DFAAUAHGWIFNSC-OALUTQOASA-N 431.515 3.811 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCO[C@@H]2Cn2ccc(-c3ccc(F)cc3)n2)c1 210594241 WUAUFTUXRDGKPT-HSZRJFAPSA-N 443.482 3.953 0 1 IHAF CCCOc1cc2nc(-c3sc(NS(C)(=O)=O)nc3C)[nH]c2cc1Br 586951184 KIEHMXCZSLCQIH-UHFFFAOYSA-N 445.364 3.918 0 1 IHAF FC(F)(F)c1cc2nc(-c3ccccc3)cc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)n2n1 587120470 KKIYHWZMUAIRLQ-UHFFFAOYSA-N 447.384 3.934 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344337 NMOLEOIUWFYFBL-KJOQGJGQSA-N 447.462 3.846 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587519180 WKLUOWRRBUOFCN-LOJFUVEFSA-N 441.524 3.840 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707836 XGJGOMOGIRHUST-YPMLDQLKSA-N 427.701 3.978 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587763165 XGEZPKHUSGATDO-LAJNKCICSA-N 429.289 3.815 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789069 BPSMDGMAFGXHHW-PRWKNARSSA-N 430.277 3.836 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(O)c2cnn(C(C)(C)C)c2n1 587869323 GNVMFORPPGZGBX-UHFFFAOYSA-N 433.394 3.562 0 1 IHAF COC(=O)c1cc(OC)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1OC 587943836 PVWIZNGDDJVCCM-UHFFFAOYSA-N 431.391 3.916 0 1 IHAF CCOC(=O)[C@H](C(=O)c1ccccc1NC(C)=O)[C@]1(C)NCCc2ccc(F)c(C)c21 962093582 QBNBKSWPBLGKFW-XUZZJYLKSA-N 426.488 3.516 0 1 IHAF O=C1COC(CN2CCCCCC2)=C[C@@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962697974 IQFBHDNPBIICCP-HOYKHHGWSA-N 430.589 3.744 0 1 IHAF CC(=O)c1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n(C)c1 963442438 CSYKGCXCXKAACJ-UPVQGACJSA-N 441.487 3.950 0 1 IHAF Cc1cc(=O)oc2cc(OCCO[C@H](Cn3cncn3)c3ccc(F)cc3F)ccc12 1857765687 QHLGTQSOGJOHSC-OAQYLSRUSA-N 427.407 3.808 0 1 IHAF O=C(CCS(=O)(=O)c1ccc(Br)s1)N[C@@H]1CCCc2ccccc21 20137278 IZZYKTLGZMYCFL-CQSZACIVSA-N 428.373 3.868 0 1 IHAF CC(C)(C)CNC(=O)C(F)(F)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 26574669 PGKUTYZXZWIMFV-LJQANCHMSA-N 446.494 3.891 0 1 IHAF CCCc1c(C(=O)NCCCN2CCCC2)cn2ncnc(Nc3ccc(C)c(O)c3)c12 28135187 QPCXQWNIDDYFMZ-UHFFFAOYSA-N 436.560 3.655 0 1 IHAF Cc1ccc(-n2ncc3c(N4CCC(n5c(=O)[nH]c6ccccc65)CC4)ncnc32)c(C)c1 42921732 NIFGKIRIXBLCEP-UHFFFAOYSA-N 439.523 3.917 0 1 IHAF CS(=O)(=O)c1ccc(C2=NN(C(N)=S)[C@@H](c3ccc(C(F)(F)F)cc3)C2)cc1 66259540 QYNDTUFLQDDZDT-MRXNPFEDSA-N 427.473 3.504 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCC2)[C@@H](CO)N3)c1 95866907 LBULLCHVNRWRFY-NQHRYMMQSA-N 447.579 3.922 0 1 IHAF COc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(CC(=O)O)[nH]c23)cc1 96269821 PDVZJQALXRERNL-UHFFFAOYSA-N 440.402 3.947 0 1 IHAF CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 101102707 BOJWTWDRXNJANH-SQBRUUDASA-N 425.978 3.606 0 1 IHAF CCOc1cc([C@H]2NC(=O)N[C@H](c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169688212 LZWHVDIVHJSYTE-GUDVDZBRSA-N 439.493 3.825 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1 221682776 XSQQJNHGJYGXLX-BWACUDIHSA-N 432.406 3.797 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3[nH]nc4ccccc34)c2)c2cncnc21 221754813 KACOBZCGHSIEPU-UHFFFAOYSA-N 439.479 3.696 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cc(F)cnc4[nH]3)c2)c2cncnc21 221756800 QPYKKWFKIQDVDL-UHFFFAOYSA-N 443.442 3.906 0 1 IHAF CC1(C)CCc2c(sc3nc(C(=O)N4CCN(C5CCCC5)C(=O)C4)c(Cl)n23)C1 299851660 IBEKOKAUCMMTPZ-UHFFFAOYSA-N 434.993 3.791 0 1 IHAF COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4cnccc4c3)nn2)CC1 473104936 QHKQWOMFBZYAFY-UHFFFAOYSA-N 442.567 3.969 0 1 IHAF COc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccc(F)cc3)CCO4)CC2)ccn1 473134783 CVKMRCAPNRPCPC-UHFFFAOYSA-N 436.491 3.631 0 1 IHAF CC1=C(C(N)=O)[C@H](c2ccc(C(F)(F)F)cc2)N2NC(SCc3ccccc3)=NC2=N1 473137239 XENIVFDNQLNPIO-KRWDZBQOSA-N 445.470 3.985 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5[nH]ncc5cc4[nH]3)cc2)cc1 586944978 UWVCQXFKHONJFK-UHFFFAOYSA-N 445.504 3.787 0 1 IHAF Cc1cnc(Cl)c2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc12 586951405 LURGOFZEFDVBNR-UHFFFAOYSA-N 441.738 3.790 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc(F)c5[nH]4)nc3n2)cn1 587128319 KTPDGKQSHGPIKO-UHFFFAOYSA-N 426.406 3.746 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610824 QRKSMILXEABLAA-ZJSXRUAMSA-N 434.400 3.541 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587761859 QNLDUFARPAZDCY-YRILPIOLSA-N 441.341 3.990 0 1 IHAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2ccccc2)C2CC2)cc(OC)c1OC 1772602343 ZDYFOERBVXYZPC-FQTAANOTSA-N 441.553 3.565 0 1 IHAF C[C@H](c1cccc(NC(=O)c2ncccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772652019 KGHYHGXSXVEMDN-GOSISDBHSA-N 435.572 3.951 0 1 IHAF CC(C)[C@@H](C1CNC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1 1857759454 XNLFOGWQUFHWMA-KRWDZBQOSA-N 439.551 3.552 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1[C@@H]2O 2356671829 NFIWDODYYNWZLI-CKOBMMNXSA-N 428.525 3.950 0 1 IHAF CC(C)=CCc1c2c(c(O)c3c1OC[C@H](c1ccc(O)cc1O)C3=O)C[C@H](O)C(C)(C)O2 2356724911 CXKZVOKMAUHIPN-MJGOQNOKSA-N 440.492 3.745 0 1 IHAF Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)c2csnn2)o1 1378455 JIBTUUWWXARIFG-SFHVURJKSA-N 430.555 3.944 0 3 IHAF COc1ccc(NC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)c(OC)c1 8588979 UWEUYMFQNJFHTH-QHCPKHFHSA-N 447.491 3.984 0 3 IHAF CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1cccc(OC(F)(F)F)c1 13636637 ZETRPNUERLJOOJ-UHFFFAOYSA-N 426.826 3.878 0 3 IHAF Cc1ccccc1C(=O)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12 9265293 XRMVKLUSCWZFIX-UHFFFAOYSA-N 441.491 3.746 0 1 IHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(CN)c1 13444886 XOWNLMQVFAXMAZ-PXLXIMEGSA-N 439.512 3.799 0 1 IHAF COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 16042942 MUISXJHOTMYOAH-NFBKMPQASA-N 437.927 3.543 0 1 IHAF biogenic COc1ccc2c(c1)S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCCN3CCCC3)cc1)O2 43119508 YZSDHSPCNCYZKJ-GAJHUEQPSA-N 431.554 3.856 0 1 IHAF N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72172253 HDVDLEPVLVTECB-TZRRMPRUSA-N 429.520 3.977 0 1 IHAF CCOC(=O)Nc1ccc(S(=O)(=O)N2C(=O)N[C@@H](c3ccccc3)[C@H]2C)cc1Cl 73138322 BEDZOEPUKUIZLI-SJKOYZFVSA-N 437.905 3.752 0 1 IHAF C[C@@](O)(CS(=O)(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(F)c(Cl)c2)no1 73310785 DFRTYQBUYLLQGY-QGZVFWFLSA-N 431.272 3.864 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccco2)co1 82068987 KXFMFKVYZFAVMJ-OAQYLSRUSA-N 429.476 3.901 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCCCCN(C)C)cs1 82073612 JNUUOEGVQYLDSN-LJQANCHMSA-N 445.585 3.698 0 1 IHAF CSCC[C@@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@H]1CCCO1 82195129 IRUFMAKPVSBHAR-QZTJIDSGSA-N 448.614 3.597 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 118937029 ALWIMEGFKSOEQI-UVUBEOBVSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)cs1 169340943 NXORADBDPURJNI-UHFFFAOYSA-N 425.601 3.676 0 1 IHAF COc1ccc2c(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cn(C)c2c1 169702662 JLNMYYGTOGDFKW-UHFFFAOYSA-N 449.507 3.877 0 1 IHAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC2(C)CCC2)n1 169705069 SLNKUFFAGKBUGW-UHFFFAOYSA-N 431.924 3.709 0 1 IHAF C[C@@H]1c2cccc3cccc(c23)[C@@H]1C(=O)N(C)[C@H]1CC[C@]2(CCCO2)C[C@@H]1N1CCNC1 261095427 FGPRCEIOCKKCMF-NAKQRNAASA-N 433.596 3.832 0 1 IHAF C[C@H](CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299831723 QUHOBSOOZRAHGA-KHLWDBHXSA-N 444.634 3.823 0 1 IHAF O=c1cc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc2o1 299837511 QVRKZWVZNWDNPD-OAHLLOKOSA-N 449.334 3.662 0 1 IHAF O=C1COc2cc3[nH]c(CCn4nc(C(F)(F)F)c(Cl)c4C4CC4)nc3cc2N1 587117868 XBTSKHLUECIZDB-UHFFFAOYSA-N 425.798 3.883 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587186258 TXTZPXXCMGFKDS-CYBMUJFWSA-N 435.265 3.571 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccsc2N(C(C)C)C(=O)[C@H]1C(=O)OC 587494067 HWDDFWRKMSLANE-FDDCHVKYSA-N 443.521 3.811 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587773773 KXZTWNGPCKRODH-ZUOKHONESA-N 433.321 3.883 0 1 IHAF COc1nc(N2CCCC2)ccc1[C@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962632095 GIJKGPLQTKBMPM-IZZNHLLZSA-N 446.551 3.601 0 1 IHAF CCOC(=O)[C@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230930 QZAQPQPOOPCGQE-ZEQKJWHPSA-N 426.472 3.794 0 1 IHAF C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)C(=O)OCc1ccccc1 199737288 WOMKIZMJSKRBOE-KKPKCPPISA-N 447.535 3.632 0 3 IHAF COc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1 1534224 ZZVYLCABWVCVEG-IBGZPJMESA-N 439.512 3.506 0 1 IHAF O=S(=O)(Nc1cccc([C@@H](O)CNCCc2c[nH]c3ccccc23)c1)c1cccs1 28459250 PAWRUZKOVGUVPG-NRFANRHFSA-N 441.578 3.896 0 1 IHAF CCCc1c(Cn2ccnc2-c2ncccc2F)ncn2nc(COC3CCCC3)nc12 34565901 GOPZZXGUDALQEB-UHFFFAOYSA-N 435.507 3.982 0 1 IHAF CCn1ccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n1 35970207 WWSUCZQRKHASNA-UHFFFAOYSA-N 433.468 3.837 0 1 IHAF CC(C)(CNC(=O)C1(C)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64559208 HVZWHAHDNKMEHJ-UHFFFAOYSA-N 443.544 3.724 0 1 IHAF CCN(C)C(=O)c1cnc(Oc2cc(C(=O)Nc3cnc(C)cn3)cc3oc(C)cc23)cn1 68246558 FWJZEJHVAJFEPN-UHFFFAOYSA-N 446.467 3.766 0 1 IHAF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1ccccc1 82132416 MBEBYTXHEBCJJQ-UHFFFAOYSA-N 442.441 3.929 0 1 IHAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)CC2=CN[C@H](C)N2)cc1 101237158 BALXNULBGVGZCO-SFHVURJKSA-N 447.576 3.618 0 1 IHAF Cc1cccc(N2CCN(CCCN3C(=O)C[C@H](c4ccccc4Cl)C3=O)CC2)c1 101700526 BEZUVPRKLWXQQX-OAQYLSRUSA-N 425.960 3.703 0 1 IHAF C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 118913647 GHCZAUBVMUEKKP-UHGVMHRKSA-N 449.632 3.594 0 1 IHAF endogenous,in-man O=C(Cn1cnc2cccnc21)N1CCC(c2scnc2-c2nc3ccccc3[nH]2)CC1 143777777 BEAZMTSMHQXKTE-UHFFFAOYSA-N 443.536 3.837 0 1 IHAF CC(C)(C)n1c(-c2ccc(N3CCOCC3)nc2)nc2cc(-c3cnc(N)nc3)ccc21 169703418 WPXZLALFJCMZLL-UHFFFAOYSA-N 429.528 3.729 0 1 IHAF CN(C(=O)C1CC1)c1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1 220108991 TVDIRWGSPSDBBF-UHFFFAOYSA-N 441.413 3.875 0 1 IHAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 299885811 WBSWENNQRBROJP-VXIWKAIFSA-N 438.547 3.920 0 1 IHAF COC(=O)c1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2c(F)c1Nc1ccccc1 586966553 IJHMFKRRNIKSNK-UHFFFAOYSA-N 441.444 3.726 0 1 IHAF C[C@@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1C(F)(F)F 587098990 VNNNGNWMALAJPJ-CYBMUJFWSA-N 439.459 3.754 0 1 IHAF CCOC(=O)C(=O)Nc1c(-c2ccccc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623586 XABFIBWIFLJDFK-UHFFFAOYSA-N 427.258 3.975 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587849739 NJMWBJOPYUBZAJ-BUXKBTBVSA-N 426.351 3.931 0 1 IHAF O=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 653818682 ZFUATYMPXDFUCP-UHFFFAOYSA-N 429.883 3.827 0 1 IHAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)NCc1ccccc1 1857643867 XININGHPGDTMIW-HDLCADABSA-N 436.511 3.585 0 1 IHAF COC(=O)N1CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)N2CCCC2)C1 1857646074 WEXHZZJRIINMSI-ALKREAHSSA-N 442.387 3.593 0 1 IHAF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c2O 2356553483 BTLXHAVSFCDQMB-VAWOVMETSA-N 432.557 3.658 0 1 IHAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]21 2356558377 XVZCIUKHFNVGBK-QUWPIGEESA-N 428.569 3.933 0 1 IHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C 2356595321 BKWPGCSUOPJCKO-XXGCBTCXSA-N 449.591 3.987 0 1 IHAF CC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1=CC[C@H]1[C@@H]3C[C@H](OC(C)=O)C(=O)[C@@]3(C)CC[C@@H]12 2356615698 LSACNAKEVGIUQQ-SBCBXGLNSA-N 446.540 3.535 0 1 IHAF COc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC 11663006 XJSLGFLEWBJOQG-SFHVURJKSA-N 443.450 3.984 0 3 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 20141761 IKJTZKNHFLIDBB-QGZVFWFLSA-N 425.587 3.666 0 3 IHAF aggregator CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4208376 HECFQRVAMZLHST-SCCXYENXSA-N 430.932 3.964 0 1 IHAF Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 29569883 GCLMUAJOPNUVTR-NVSKSXHLSA-N 434.580 3.926 0 1 IHAF COC(=O)/N=c1/[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2[nH]1 35998317 KPTBXGRCOXAYQE-HSZRJFAPSA-N 448.866 3.670 0 1 IHAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O)c2O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 40915743 HCVVKZIIXYOYAP-MHZUMLJUSA-N 434.573 3.882 0 1 IHAF COc1ccccc1N1CCN(Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)CC1 72101951 WZTNNAGUMIYDRM-UHFFFAOYSA-N 439.512 3.698 0 1 IHAF CN1C(=O)[C@](c2cccc(-c3cccnc3F)c2)(c2cnn(CCC(C)(C)C)c2)N=C1N 72182879 PKUREZXQXDANPA-DEOSSOPVSA-N 434.519 3.551 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CO)c5)cc34)cn2)CC1 96274074 BKLVJHYYETWJAN-UHFFFAOYSA-N 431.496 3.616 0 1 IHAF Cc1c(Br)cnc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc12 587112856 OPFSKQNBCIVQQH-UHFFFAOYSA-N 438.211 3.749 0 1 IHAF COC(=O)[C@H](C)[C@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417789 MCSFELSEALULRF-AMTBQWDPSA-N 431.282 3.910 0 1 IHAF CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)[nH]c2ccc(F)c(Cl)c12 587632340 UVTGFSCZMFJAJA-UHFFFAOYSA-N 444.846 3.950 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587699254 WUWJVAZPCSUCGW-NIVTXAMTSA-N 427.701 3.729 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587789708 FKMPWTVITFHRRH-MQJDWESPSA-N 429.289 3.711 0 1 IHAF COc1cc2c(cc1OC)[C@@]1(NCC3(CCOCC3)c3cccc(C(F)(F)F)c31)C(=O)N2 962958916 PROKYZOSZMDTEQ-QFIPXVFZSA-N 448.441 3.570 0 1 IHAF CC1=C([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H](c2ccccc2Cl)CC(=O)N1 963494190 YDTRDEYBFOQXLU-SDWUMEBZSA-N 440.927 3.746 0 1 IHAF COc1ccc(CN[C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)cn1 1772594011 AYRPWCONZCWBAS-SFHVURJKSA-N 432.549 3.557 0 1 IHAF COc1cc2c(cc1OCCCC(=O)Nc1ccc3c(c1)CCO3)N=C[C@@H]1CCCN1C2=O 1857544432 HCRFHEZKZAPTGD-SFHVURJKSA-N 449.507 3.748 0 1 IHAF CC(C)CCC[C@@H](C)CCCc1cccc(NCC(P(=O)(O)O)P(=O)(O)O)n1 1857577336 WQBNJWFXKFGGFU-OAHLLOKOSA-N 436.426 3.960 0 1 IHAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCC(O)CC3)nc21 1857595402 BJIWAQDDANSWHZ-UHFFFAOYSA-N 434.466 3.999 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@]56C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@@]32C)O6)O[C@@]12CC[C@@H](C)CO2 2356687762 AHIGNXMHSUXLIR-HLPXLONNSA-N 446.628 3.896 0 1 IHAF COc1cccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)c1 1642333 YYQWMYDERBYAMK-UHFFFAOYSA-N 425.923 3.608 0 1 IHAF Cc1nc(NCc2cnn(C)c2C)sc1-c1ccn(C[C@H]2COc3ccccc3O2)n1 12129866 ZDDUEGFALRTHOW-KRWDZBQOSA-N 436.541 3.809 0 1 IHAF NCCCC[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 13907518 YFQBFBATCINSHI-SFTDATJTSA-N 431.473 3.742 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@H]1C2 14858270 XTSSAALSNSPVIH-JCHKBAEGSA-N 428.525 3.904 0 1 IHAF endogenous,in-man COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1 26286146 ZGEMRFRKWCDFJH-UHFFFAOYSA-N 446.389 3.790 0 1 IHAF COC(=O)/N=c1\[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3cccc(Cl)c3)cc2[nH]1 35998316 KPTBXGRCOXAYQE-QHCPKHFHSA-N 448.866 3.670 0 1 IHAF O=c1ccc(-n2ccc3ccccc32)nn1CCN1CCN(c2ccccc2Cl)CC1 40979721 XNXXCQHYPOOGNH-UHFFFAOYSA-N 433.943 3.663 0 1 IHAF Cc1cc(C(=O)NC2CCN([C@@H](c3cncnc3)c3ccc(Cl)cc3F)CC2)no1 72101432 ZMDYJHWZJYQBPJ-FQEVSTJZSA-N 429.883 3.549 0 1 IHAF CCOC(=O)C1=C/C(=C\CC(C)C)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 85595009 KCEPMUJPVBNSRR-MXHVWWQHSA-N 432.513 3.531 0 1 IHAF biogenic,in-vitro O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95894311 KIOABNLOXBVBAW-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OC[C@@H]3CC3(F)F)cc1[C@]21N=C(N)N(C(C)C)C1=O 201269492 NRVDQOVBBRWYRO-MFJZZQSCSA-N 447.526 3.613 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c1 299877718 HTRGUVDEDLNMIC-QPJICYPMSA-N 429.948 3.897 0 1 IHAF Ic1cncc(-c2nc3cccc(I)c3[nH]2)c1 587184650 KPXHNMAPNDIPQH-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587185157 YHEZABOTJCFIFS-LLVKDONJSA-N 432.187 3.824 0 1 IHAF COc1cc(C)c(N)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c1 587250089 SUOXRFOWQNYLMI-UHFFFAOYSA-N 438.509 3.939 0 1 IHAF C[C@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555338 KMMBOEUQQDAMRK-WIYYLYMNSA-N 431.366 3.993 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587830200 CAMAHWUZBSPPOW-JRHWZRAJSA-N 438.337 3.734 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)Nc2ccccn2)cn1 587871928 FJGBSUDASPLYRP-UHFFFAOYSA-N 439.472 3.668 0 1 IHAF O=C(O)CC[C@@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962641907 SPUMNFWSNZDUSW-KUHUBIRLSA-N 443.805 3.946 0 1 IHAF CN1CCN(Cc2cc(-c3ccc(CN4CCOCC4)cc3)nc3ccc(F)cc23)CC1 1772646090 KWDGSFAMVCVGNI-UHFFFAOYSA-N 434.559 3.621 0 1 IHAF CC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1 1857581718 LKFSFWHRWPFROA-JOCHJYFZSA-N 443.547 3.841 0 1 IHAF Cc1ccc2nc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)sc2c1 1857584005 KGKZQGKYJDNBDP-UHFFFAOYSA-N 430.490 3.668 0 1 IHAF CC[C@@H](C)C1=N[C@@](C(=O)NC=Cc2c[nH]c3cc(Br)ccc23)(C(C)C)NC1=O 2356520880 BYSHQQIXWYAENH-ASSNKEHSSA-N 445.361 3.987 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@](C)(O)[C@@]21C 2356641485 RGOXTOCQSIKRJN-LAWRSDGGSA-N 434.573 3.702 0 1 IHAF O=C(c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2)N1CCC(O)CC1 5071175 ONFVDGBAUBMVGA-RBBKRZOGSA-N 428.573 3.579 0 1 IHAF Cn1cc(C2=C(c3cn(CCCCCO)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451565 BSBODCATJMRXPP-UHFFFAOYSA-N 427.504 3.863 0 1 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561166 YDAFNZGJRSJYNL-GBMSBWAJSA-N 448.412 3.546 0 1 IHAF CCN(CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc12 26978080 FMZNULNMAWWOGP-UHFFFAOYSA-N 444.597 3.826 0 1 IHAF Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(C)C=S)OC3=O)cc2F)CC1 28360142 LZRSEADGQKAEAZ-IBGZPJMESA-N 442.560 3.675 0 1 IHAF CCC(=O)NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1 28897078 NKJICQZOBWCZOQ-UHFFFAOYSA-N 444.516 3.843 0 1 IHAF O=C(Cn1cc(-c2nc(Cc3ccccc3Cl)no2)c2ccccc21)N1CCOCC1 40953884 YGXDHDKTVMHPAN-UHFFFAOYSA-N 436.899 3.794 0 1 IHAF CCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc(N)cc2)n1 43216237 FZYFEIPFXZHOMU-IBGZPJMESA-N 425.510 3.519 0 1 IHAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ncc[nH]1 49046282 RADHVVDWDLYMPY-QHCPKHFHSA-N 427.508 3.590 0 1 IHAF CCCCOC(=O)COC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081650 URCSMKAOFCQKDR-MRXNPFEDSA-N 445.541 3.625 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82199202 MZROQCOTIXPQTN-SFTDATJTSA-N 448.604 3.729 0 1 IHAF CS(=O)(=O)Nc1cccc2c(O)cc(C(=O)Nc3ccccc3C(F)(F)F)nc12 95592293 ITLMSZSOUJAONU-UHFFFAOYSA-N 425.388 3.583 0 1 IHAF C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@](O)(CO)CO2 119268618 LAJZFNUUUUJYJR-WMTCKOJWSA-N 446.628 3.801 0 1 IHAF in-man Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F 139558914 VHFMHBIMCJDKNP-UHFFFAOYSA-N 445.380 3.863 0 1 IHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21CN(CC(F)(F)F)C(N)=N1 141473276 KDRGBWLMLNYBLR-IUPXNIOVSA-N 446.311 3.969 0 1 IHAF CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ncc23)c1 146338855 BWKXKRRSDCAKCE-UHFFFAOYSA-N 445.447 3.793 0 1 IHAF O=C(NCCc1ccc2c(c1)OCO2)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166841091 UXSTUONCJIWPAQ-UHFFFAOYSA-N 429.476 3.936 0 1 IHAF C[C@H](CCOS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 299829515 LJIXEVSAMIQEAE-KHLWDBHXSA-N 444.634 3.823 0 1 IHAF COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1 299859008 VFYZSCJFFKGKCS-UHFFFAOYSA-N 445.415 3.768 0 1 IHAF c1ccc2c(c1)nc(-c1cscn1)n2Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587030097 XJTDPTNOZJIXSL-UHFFFAOYSA-N 430.537 3.917 0 1 IHAF COC(=O)c1cc2nc([C@@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2cn1 587030420 DSBUZEPLEAHYRT-QOUOVQQFSA-N 429.527 3.871 0 1 IHAF COC(=O)c1cc(Cl)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587117613 FUVSMOHVJRMBNG-UHFFFAOYSA-N 425.754 3.922 0 1 IHAF CN1C(=O)CS/C1=C/[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616331 BSWNXEOZPDMLLS-FBBZEUFLSA-N 435.457 3.889 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)cc3O)c(=O)c3ccccc23)c(O)c1 587666940 IMUYYHSJFDVOBC-UHFFFAOYSA-N 445.475 3.715 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587721399 PVKNNBIAKNQCAG-XTZNXHDOSA-N 430.268 3.807 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587771928 GTHWRZUHPGMUKO-UYVAFLIISA-N 441.341 3.583 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587771933 GTHWRZUHPGMUKO-ZPDWPVRKSA-N 441.341 3.583 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587798929 QBMBGEJVCNFSIJ-ZGLRSVDFSA-N 444.341 3.860 0 1 IHAF CCOC(OCC)[C@@]1(CC(C)=O)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962958231 PGDIRYKOQQMHNE-NRFANRHFSA-N 429.479 3.930 0 1 IHAF C=CC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1 1857598175 PEKRZGDPNKNLBI-UHFFFAOYSA-N 443.555 3.709 0 1 IHAF CC(=O)N(C)CC(=O)N1CCC[C@@H]1c1cc(C(=O)Nc2ncc(Cl)s2)c(C)s1 1857656882 YARWCNDHMIZMNX-CYBMUJFWSA-N 440.978 3.561 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C3C)[nH]c2c1 2356286540 DLLVCPSEEBMSFV-JENIJYKNSA-N 427.545 3.950 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356516878 MZJMRYUDVXMCHH-RGAKJFOPSA-N 446.628 3.800 0 1 IHAF COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1 3972197 SEEUCPCGYOYCBH-QFIPXVFZSA-N 426.561 3.586 0 1 IHAF O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)-c1ccccc1CCC2 13834023 CCMPOFFYOLOKIE-OKLSWEBGSA-N 436.483 3.767 0 1 IHAF CCCCN1C(=O)N(CC2CC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 14907371 QDUGHFLRTUTUJH-XPGKHFPBSA-N 436.596 3.879 0 1 IHAF CCN(CC)CCNCCn1nc2c3c(cc(C)cc31)C(=O)c1cc(OC)cc(OC)c1-2 28712752 ZKGOQXROKLISAP-UHFFFAOYSA-N 436.556 3.505 0 1 IHAF CCCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1 28955372 ISSNENYWKIQAMJ-UHFFFAOYSA-N 431.602 3.827 0 1 IHAF COc1ccc2c(c1)[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CC2 29391111 XXJYEXQZTBPUJV-JXFKEZNVSA-N 447.560 3.575 0 1 IHAF CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)N(C)C 36216336 FYEYAZGONQVOOC-UIOOFZCWSA-N 447.623 3.903 0 1 IHAF CCOC(=O)C[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(C)cc1 39182167 SHMYSFQSJJABMU-FQEVSTJZSA-N 438.505 3.688 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1 45390408 UTMGKNMZQPMXMU-UHFFFAOYSA-N 442.562 3.708 0 1 IHAF C[C@H]1CN([C@@H](c2ccc(F)cc2)c2nnnn2Cc2ccccc2)C[C@@H](C)N1C1CCC1 58590840 ZICGCWZRKDXTNP-GLDPYIMESA-N 434.563 3.897 0 1 IHAF O=C(Cc1cccc(Br)c1)Nc1nnc(-c2ccc3c(c2)OCCO3)s1 72122859 UWZYDARHBQSZBP-UHFFFAOYSA-N 432.299 3.920 0 1 IHAF CCc1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n[nH]1 73221132 HWXPNIATGYCXGR-UHFFFAOYSA-N 433.468 3.906 0 1 IHAF CCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cc(OC)cc(OC)c3)n2)C1 82081386 ZILOQGGWXFCXDA-OAHLLOKOSA-N 431.558 3.596 0 1 IHAF C[C@@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211155 ZTBAKACNZGVNEJ-MRXNPFEDSA-N 428.492 3.516 0 1 IHAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2cccnc2)C1 95579126 XLDSEBOZYQOAHF-ULNQUZHKSA-N 441.535 3.600 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95894521 FGRNHJGXTXXJTE-VJBWXMMDSA-N 436.462 3.741 0 1 IHAF COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633442 DTGHSARJKVHGJR-CRAIPNDOSA-N 439.512 3.867 0 1 IHAF O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 102757297 YMUKYIVALCBFKX-STQMWFEESA-N 434.464 3.965 0 1 IHAF C[C@H](NC(=O)N(C)C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709682 XAGQQRLOGRERNT-HNAYVOBHSA-N 434.487 3.715 0 1 IHAF FC(F)(F)c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1 205260279 IQOMPZFXVBSCPB-UHFFFAOYSA-N 425.418 3.510 0 1 IHAF COC(=O)c1ccnc(Oc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1 223538699 KUHXAKYQJRXJGH-KBXCAEBGSA-N 445.344 3.630 0 1 IHAF COc1cc(-c2ccc3ccc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)ccc1O 261136246 MCIDHQCNUZBVQJ-UHFFFAOYSA-N 430.508 3.674 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1cccc(C(F)(F)F)n1)C2 473170768 NWQBYDPAINSJCL-QRTARXTBSA-N 428.418 3.539 0 1 IHAF O=C(O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944868 ZIQVNUZTMCVMRZ-UHFFFAOYSA-N 427.507 3.511 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Br)cccc1N1CCN(C)CC1)O2 587378607 WDDKHBMJTSSNFY-IBGZPJMESA-N 430.346 3.798 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OCCN3C(=O)c4ccccc4C3=O)cc1)O2 587390698 HREMWIKIXIURDN-QHCPKHFHSA-N 442.471 3.959 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2c(OC)ccc(Br)c21 587457723 BRKGRRCTRIRAEQ-FQEVSTJZSA-N 432.270 3.929 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12[C@@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591103 DUVZFIKLMJGNIL-SHYROUOXSA-N 443.499 3.871 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587731152 KNJQHDVMHFDCTJ-LZVRBXCZSA-N 446.288 3.822 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)C(=O)Nc1c(Cl)ccc(Cl)c12 962626887 DLMHXGLSIGSHEW-PXAZEXFGSA-N 447.196 3.687 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)NCCc2c1c(C(C)C)nn2C 962921489 NWFRWBJUYKJAPK-OAQYLSRUSA-N 445.361 3.740 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Cn2ccnc2)cc1 963131742 BAEIMXMOZKCAJU-ZWKOTPCHSA-N 440.525 3.724 0 1 IHAF CCOC(=O)CCC[C@]1(c2cc(C)cc(C)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963475046 ZNKZQPMAQYNMLR-NBGIEHNGSA-N 425.525 3.893 0 1 IHAF CC1=CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1 1857596234 BGSPUEOKDURDLR-WGGBDISSSA-N 431.540 3.666 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=CO[C@H](OC(C)=O)[C@H]3CC[C@H]4C(C)(C)[C@H]1C[C@@]234 2356671706 ILHBQKPGVIRPLA-MJXHTGGYSA-N 432.513 3.672 0 1 IHAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@@H](OC(=O)O)[C@@]12O 2356725477 GLAUVLGEQMVOIA-LDGDUPECSA-N 446.540 3.915 0 1 IHAF CC(=O)C[C@@H]1OCc2cc(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 2356872250 YQQLFNGTZOJDPF-XRJSEIOASA-N 444.568 3.820 0 1 IHAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(F)c4)cn23)c1 61896657 DMMQNHGFUDKUPI-UHFFFAOYSA-N 445.498 3.667 0 3 IHAF CC(C)(C)c1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)CC2CCCCC2)cc1 61904573 WTCASRNLDALODG-HSZRJFAPSA-N 434.602 3.750 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 770229 AWTMFRAAZZMANJ-XJUOHMSHSA-N 435.549 3.756 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)NCCO)cc1 4039729 XMDZXWYECROOES-ILBGXUMGSA-N 429.520 3.620 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN1CCOCC1 4213505 OWJVOLFTPLKHPR-NHCUHLMSSA-N 439.959 3.941 0 1 IHAF O=C(c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2)N1CCC(O)CC1 5071179 ONFVDGBAUBMVGA-UNMCSNQZSA-N 428.573 3.579 0 1 IHAF COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)C1CCCC1)CC2 12037627 WPRJHTJPDUXGLV-PKTZIBPZSA-N 442.600 3.596 0 1 IHAF Cc1cc(C)n2cc(CNC(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)nc2c1 12099042 BXPQANFEHXDDNW-XMMPIXPASA-N 438.959 3.892 0 1 IHAF COc1ccc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)CC2CCCCC2)C3)cc1C 13446752 ACSYXDJWJGGFSE-NRFANRHFSA-N 425.529 3.557 0 1 IHAF COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1 27980358 PCPQHGBAGOWPLH-SFHVURJKSA-N 429.948 3.583 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)N(C)C)s1 28827400 JEBOHMDITPRILC-DYVFJYSZSA-N 438.544 3.818 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1c(C(=O)O)ncn1C 29415267 ZZEWBSUYCIRWEP-UHFFFAOYSA-N 431.500 3.772 0 1 IHAF COC(=O)N1CCc2c(cc(OC)c(OC)c2OC)[C@@H]1Cc1ccc(OC)c(OC)c1 40764078 MPEUILAEZFYELR-KRWDZBQOSA-N 431.485 3.638 0 1 IHAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)O 40873501 YIXBPIQPOZUWCG-QFIPXVFZSA-N 435.524 3.737 0 1 IHAF C[C@](N)(COP(=O)(O)O)c1nc(-c2ccc(OCCCCc3ccccc3)cc2)c[nH]1 40898740 GTROXDSLWCVOIS-QFIPXVFZSA-N 445.456 3.762 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1 43200787 ADVSCLOHXCBWQC-OOZHPRAUSA-N 448.498 3.997 0 1 IHAF O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(F)cc2)CCCC1 72176447 BFOCNLAHZCLTJK-OAQYLSRUSA-N 446.950 3.517 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95894160 GHDCMJZJKVDBNT-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF CN1[C@H]2CC[C@@H]1Cc1c2c2ccc(-n3ccc(OCc4ccccc4)cc3=O)nc2n1C 169700232 MOSVKKKFWWALMP-NQIIRXRSSA-N 426.520 3.995 0 1 IHAF NC[C@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706677 XWPUUCLJBHRDMQ-MRXNPFEDSA-N 443.559 3.803 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2[C@H]1O 257398102 COVOPPXLDJVUSC-UFLMTWEYSA-N 448.644 3.735 0 1 IHAF O=S(=O)(NCCc1nc2cc3c(cc2[nH]1)OCCCO3)c1c(Cl)cccc1Cl 586942422 KOCZNANJJOQOAG-UHFFFAOYSA-N 442.324 3.552 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1 587044571 ZCGJLBFUYHQINX-UHFFFAOYSA-N 435.596 3.871 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCC(C)CC3)nc3c(C)cccn3c1=O)O2 587394978 MTDDHLGNFAXKNL-FQEVSTJZSA-N 432.524 3.836 0 1 IHAF COC(=O)c1ccc(NC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579575 OUJSPKQVOFICAM-OFVILXPXSA-N 447.443 3.928 0 1 IHAF COCCOc1cc2c(cc1[C@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)OCO2 587612923 WOBTYYHZZBWJTP-XUZZJYLKSA-N 436.416 3.849 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587733774 OPNMSUOIQSJDDB-YBTHPKLGSA-N 448.267 3.931 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587763362 YDGREUCMFQUWMV-ALLJEULLSA-N 445.332 3.904 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842013 SUSGCUCQHLJPMO-BUXKBTBVSA-N 441.366 3.636 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842282 UBOBFJDNDDMJTB-XLFHBGCDSA-N 447.757 3.687 0 1 IHAF O=C1N[C@H](n2nc(C3CC3)cc2NC(=O)C23CC4CC(CC(C4)C2)C3)N[C@@H]2CCCC[C@H]12 618016508 YOGJYITYZKNNSF-XYPGACQESA-N 437.588 3.650 0 1 IHAF Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N[C@@H]3CCNC3=O)nc2)c1 1772613835 AUUFLQRRDLPDCT-OAHLLOKOSA-N 428.418 3.910 0 1 IHAF CCOC(=O)c1cccc(-n2ncc3c2CCC[C@H]3NC(=O)c2noc3c2CCCC3)c1 1911574999 NPJOEMOBFOQIMX-LJQANCHMSA-N 434.496 3.723 0 1 IHAF C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345617 WFTLFOBGVIIQCZ-UJUMZNQUSA-N 433.501 3.629 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCCCC1)[C@H](c1ccccc1F)N(C)C2=O 4035252 MVMFYRVWXKOLJG-YADHBBJMSA-N 426.488 3.766 0 3 IHAF O=C(CN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12 49784461 QCNQXHWYZYJQDL-UHFFFAOYSA-N 427.508 3.525 0 1 IHAF in-vivo CCOCCN(CCOCC)C(=O)c1cnc(NCC2CC2)nc1-c1cccc(C)c1 82145631 LSECOPLZISOWQS-UHFFFAOYSA-N 426.561 3.789 0 1 IHAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1CCC(F)(F)F 96272654 XDUIHJCDFMNCIS-OAHLLOKOSA-N 448.424 3.982 0 1 IHAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(F)c2)cc1 100093974 FIVWYBXVYFWEFD-JKHIJQBDSA-N 426.488 3.760 0 1 IHAF COc1ccc(OC)c([C@@H]2CCN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1 116978726 PTFRIDOVQHEPEL-HZPDHXFCSA-N 437.544 3.802 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(Cl)ccc4Cl)C3)n2)c1 118714475 CQGIHNRCGNJXCT-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF Cc1ccccc1-c1ccc2c(N3CCOC[C@@H]3C)nc(N3C[C@H](C)O[C@H](C)C3)nc2n1 168708593 RLGBSHMKMRACDH-GBESFXJTSA-N 433.556 3.839 0 1 IHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@@H](C(=O)c4cc[nH]c4)[C@H]3C3CCCCC3)cc2)no1 169696617 LMXRRFJERDETGQ-WOJBJXKFSA-N 432.480 3.737 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4cccnc4n3)c2)c2cncnc21 169707987 JZILADAGXLVMJJ-UHFFFAOYSA-N 437.463 3.834 0 1 IHAF CC1(C)CN(c2ccc(-c3oc(-c4ccc(F)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1 205428367 BLEFJHDCLNVQNS-UHFFFAOYSA-N 433.487 3.916 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299879922 LLXRMVQNNBKRGN-DSBYRVASSA-N 444.531 3.897 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cc(F)cc3[nH]2)cc1 586946532 LVUKVAKJGPSSIP-ZDUSSCGKSA-N 443.422 3.845 0 1 IHAF CC[C@@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184871 FPFJMMDNNBZLLK-ZDUSSCGKSA-N 428.205 3.509 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587185187 YYLDPDBWJVEWJJ-AWEZNQCLSA-N 447.255 3.735 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(OC3=NS(=O)(=O)c4ccccc43)cc1)O2 587412463 ZCAZGRAGKYDHIB-FQEVSTJZSA-N 434.473 3.812 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)(c1c(N)nc3n1CCC3)CC2=O 587490994 QTPAFBXIZSVWEB-VWLOTQADSA-N 433.508 3.987 0 1 IHAF O=C(O)CC[C@@]1(c2cccc(Cl)c2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962641909 SPUMNFWSNZDUSW-LIRRHRJNSA-N 443.805 3.946 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cnn(-c3ccc(Br)cc3)c1)NCC2 962932458 PNNMWAOCNSXOEF-HXUWFJFHSA-N 425.330 3.572 0 1 IHAF COc1ccc2cc([C@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)oc2c1 962972071 TZRCOEWKNNFNHC-BTYIYWSLSA-N 435.810 3.596 0 1 IHAF O=C(O)c1cccc2c1CCN[C@H]2c1cc(Cl)c(I)nc1Cl 963128989 CPHSBRMQGYRYIW-GFCCVEGCSA-N 449.075 3.926 0 1 IHAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@]2(Cl)[C@H]31 2356321990 LWVKUHVPOAOGQO-OSJUTSDQSA-N 448.943 3.856 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)NCCCN2CCCC2)cc1 4039928 GFJJPICQXJNQIN-UNMCSNQZSA-N 426.586 3.508 0 1 IHAF O=C(NCCOCCO)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cccc2ccccc12 4206579 RSSLJYOIJFEOBY-GMAHTHKFSA-N 438.911 3.710 0 1 IHAF Cc1ccc(N(C)C)nc1CNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 13797304 JPRGQSFVWFYUDK-UHFFFAOYSA-N 436.934 3.983 0 1 IHAF O=C(O)[C@H](Cc1ccccc1)C[P@@](=O)(O)[C@@H]1CCCN1C(=O)OCc1ccccc1 14976060 KGHGKJWLKWMFHZ-WOJBJXKFSA-N 431.425 3.959 0 1 IHAF CCCc1c(OC)ccc2nc3c(c(CC)c12)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CC 28523405 YLKZSEINBRUZET-SANMLTNESA-N 448.519 3.603 0 1 IHAF C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40861477 HXHFBSRHZPSWOK-CHWSQXEVSA-N 444.479 3.643 0 1 IHAF CC(C)(C)OC(=O)NCc1noc(-c2c3ccccc3nn2Cc2ccc3c(c2)OCO3)n1 40876134 WIVIQVVZGHADEH-UHFFFAOYSA-N 449.467 3.888 0 1 IHAF COc1ccc2nccc(N3CCC(CCNCc4cc5c(cn4)OCCO5)CC3)c2c1 45189801 DQXFEOPHSXMBCV-UHFFFAOYSA-N 434.540 3.806 0 1 IHAF CC(C)(C)C(=O)OCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 95068011 BKEIVZALJJRRQM-HXUWFJFHSA-N 425.481 3.958 0 1 IHAF N#Cc1c(N)nc(SCc2ccnc(C(=O)NC3CC3)c2)c(C#N)c1-c1ccccc1 146823719 ZZDYGBAXSRKELQ-UHFFFAOYSA-N 426.505 3.654 0 1 IHAF CCc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2-n2ccnc2)cc1 166870788 WXHAEAJNEQWCQF-UHFFFAOYSA-N 430.472 3.719 0 1 IHAF CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2ccc(NC(=O)NCP(=O)(O)O)cc2)C1 167419515 HOUHDYXFASSFMI-OAHLLOKOSA-N 444.255 3.827 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC3CCOCC3)c2n1 207627893 MJPOKEITVYMJIC-UHFFFAOYSA-N 431.500 3.768 0 1 IHAF C1=CCOCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC1 254133763 AXXRIEDSBPYONW-UHFFFAOYSA-N 443.551 3.900 0 1 IHAF COc1cc(N2CCN(C(=O)Cn3ccc4ccccc43)CC2)ccc1-c1cnc(C)o1 299864616 MQPRHRQMCUMJKJ-UHFFFAOYSA-N 430.508 3.962 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)c(Cl)nc4[nH]3)c2)o1 586923381 JQMKMGWNYPDUEC-UHFFFAOYSA-N 438.296 3.851 0 1 IHAF COC(=O)c1cccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c12 586945301 FZJWKLSNOIBIAH-UHFFFAOYSA-N 433.536 3.618 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cnc(Br)cc2[nH]1 587001400 YWLHGJQSXLIJML-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2c(S)nc(S)nc2[nH]1 587090858 AEEVRJSTISKJLM-UHFFFAOYSA-N 427.355 3.952 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587158370 WXZBVCUXGPBBEC-NRFANRHFSA-N 430.505 3.524 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1)CC2=O 587481699 HAPPQEHTRVAUFK-XIKOKIGWSA-N 430.453 3.920 0 1 IHAF CCn1cc(Cl)c([C@]2(CC(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587552876 SWDRSJIGXSSKKQ-XMSQKQJNSA-N 442.855 3.682 0 1 IHAF CCOCCN1C(=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768002 KCQQNNQIAOICHL-ASSNKEHSSA-N 433.321 3.749 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(CCCc2ccc(Cl)c(Cl)c2)c1OC 587942982 GCEHZQWGIZEPNB-ZDUSSCGKSA-N 430.284 3.873 0 1 IHAF O=C(OCc1ccccc1)C1CC2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N21 962676958 YNCSMMWDGUGFEV-HKNHYEJBSA-N 430.504 3.682 0 1 IHAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@@H]3CNc4ccccc43)c2)CC1 1772621736 SFLDCAFMWCIXBE-JOCHJYFZSA-N 434.584 3.961 0 1 IHAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@@H]2C[C@H]2c2ccccc2)[nH]1)C1CC1 1857648065 MPVKJRGUFDYPQR-RPVQJOFSSA-N 440.473 3.975 0 1 IHAF COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(Br)cc1)CC2 1857652586 ZKVLCVQFJYHODC-UHFFFAOYSA-N 433.346 3.732 0 1 IHAF COc1cc(-c2nc(S(C)(=O)=O)n[nH]2)c(Oc2ccc(Br)cc2)cc1F 1857751695 CCXNJJMIYNUIDV-UHFFFAOYSA-N 442.266 3.578 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356389215 MGMLBFBCDCPWIV-WXWPJYDHSA-N 446.628 3.944 0 1 IHAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 2356635452 YXBRLQISXRFFAJ-BHDDXSALSA-N 437.588 3.726 0 1 IHAF O=C(Nc1cccc(C(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205232378 RKHBCXJRYDODOP-UHFFFAOYSA-N 430.386 3.809 0 3 IHAF Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F 3815599 JENACQRKAHXTRB-UHFFFAOYSA-N 441.438 3.821 0 1 IHAF COCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042941 MUISXJHOTMYOAH-OFNKIYASSA-N 437.927 3.543 0 1 IHAF biogenic O=C1Nc2ccc(-c3cccs3)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@@H]12 25209370 JFAHCUYZALQQEY-IBGZPJMESA-N 438.553 3.536 0 1 IHAF biogenic COc1cc2c(c(OC(C)=O)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 26577893 HRTJVBYMBIZVFX-KRWDZBQOSA-N 443.521 3.502 0 1 IHAF NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(F)ccc12 26645701 ZHVJDIMNKRBXQL-UHFFFAOYSA-N 427.277 3.973 0 1 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(OC)cc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27211369 KZOWFNVOEAYSEM-OAQYLSRUSA-N 426.469 3.657 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cc3)CC1)C(=O)C2 40410905 ZKZGRVUEJPTXSQ-OXQOHEQNSA-N 444.519 3.553 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3C[C@H](C)N[C@H](C)C3)cn2)n1 64503928 RRMMUFLOCMXAIP-OKILXGFUSA-N 426.956 3.969 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)OCC(C)(C)N(C)C)cs1 82073609 DZYHQOILMXMWRB-GOSISDBHSA-N 445.585 3.697 0 1 IHAF O=C(NCCC1=CCCCC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085106 RLSXPTLFOCGFDU-LJQANCHMSA-N 437.496 3.682 0 1 IHAF Cc1cc(S(=O)(=O)C2CCCC2)cc(=O)n1[C@H](CC(C)C)C(=O)Nc1nccs1 95604479 QTOXAGVEUWUAJL-QGZVFWFLSA-N 437.587 3.555 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95894268 RWILQGXLYIWSOD-SONWIMMPSA-N 445.494 3.776 0 1 IHAF Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@H](O)CO)[nH]c23)cc1 96269817 WICFJQROPCMSKD-KRWDZBQOSA-N 440.446 3.515 0 1 IHAF C[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1N 144460140 YAJGELPVDBECTQ-RDTXWAMCSA-N 435.482 3.987 0 1 IHAF COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)c2)c(OC)c1 169298245 XBURRTUYWLXGOK-QHZMACHJSA-N 444.487 3.514 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@@]314 169373349 STZRRWTYBOLMHZ-UUSJWDGRSA-N 430.548 3.948 0 1 IHAF COc1cc(OCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1C(=O)NS(C)(=O)=O 261139872 MWEKKUZQHULMHS-UHFFFAOYSA-N 427.950 3.633 0 1 IHAF COC(=O)c1cccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc12 586944149 MHVDXJYOIKBZHZ-UHFFFAOYSA-N 441.534 3.599 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc(Br)cnc3[nH]2)cc1OC 586975634 OOAJFDSZPLPWLL-CYBMUJFWSA-N 442.111 3.548 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(Cl)ncnc3[nH]2)CC1 587091789 OONDYOKJOAEMER-UHFFFAOYSA-N 435.834 3.811 0 1 IHAF Brc1c[nH]c2nc(/C=C/c3cccc(I)c3)nc-2n1 587184703 UPQJSHKQQWREPM-SNAWJCMRSA-N 427.043 3.842 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(C)CC3)c(Br)c1)O2 587378552 VJRHUCNXTCOVBW-HXUWFJFHSA-N 430.346 3.798 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805535 HJXPRODJOUYODQ-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF OC(O)[C@@]1(c2cccc(Br)c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962701270 JVGSGAQNDWLYLK-MGPUTAFESA-N 438.362 3.506 0 1 IHAF O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cnccn3)nn2)c1 1857597867 IFTJITSFPMCWIG-UHFFFAOYSA-N 426.480 3.557 0 1 IHAF O=C1OC(CO)(CO)C(c2ccc(Br)cc2)=C1c1cccc(Cl)c1Cl 1857656091 JCUMNGISGQJVOS-UHFFFAOYSA-N 444.108 3.947 0 1 IHAF C[C@@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 2356498919 MRGRBSUIYSKSGN-PKINPGIKSA-N 444.612 3.898 0 1 IHAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NCCN1CCOCC1 4310568 JPXGZZCKQRMAIT-LEWJYISDSA-N 439.959 3.941 0 1 IHAF Cc1ccc(C)c(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)c1 8611553 FYBLNYXQSBRFAG-UHFFFAOYSA-N 442.523 3.612 0 1 IHAF COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@@]2(O)c2ccc(OC)cc2)cc1 13740958 SUKHVLAHDGZTPC-SANMLTNESA-N 446.455 3.831 0 1 IHAF CCC1(CC)C(=O)N(COC(=O)Nc2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccccc1 26008259 VDQQCOXLEKWZIB-FQEVSTJZSA-N 446.525 3.650 0 1 IHAF CC(=O)S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1 27305849 FLZLYXVGRMMKAQ-UXHICEINSA-N 425.506 3.650 0 1 IHAF COc1cc2cc[n+](C)c(CCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC 28712415 VGZAUPORTCLKEB-UHFFFAOYSA-N 448.563 3.852 0 1 IHAF O=[S@@](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CCNCC3)cc2[nH]1 29050605 QBNVWZWYXWKTOS-HHHXNRCGSA-N 427.332 3.726 0 1 IHAF CC(=O)Nc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1 40955212 DGRHYHQFIWGGSE-UHFFFAOYSA-N 442.563 3.647 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(CC2CC2)C1 95662938 IGLITTHSOKLHLF-XMMPIXPASA-N 449.570 3.839 0 1 IHAF COC(=O)[C@]1(c2cc3ccccc3[nH]2)C[C@H]2CN(C(=O)OCc3ccccc3)[C@H]1CC2=O 103134936 QBCYYDRPRJQXOC-PZGSVQSZSA-N 432.476 3.579 0 1 IHAF CCc1ccc(-n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3nnc(C)c-3c2N)cc1 103623445 RRRGKHOXWPEZKW-HUUCEWRRSA-N 438.601 3.817 0 1 IHAF O=c1c(N2C[C@@H]3CNC[C@@H]3C2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114709361 LSKXILJQBKMLAT-OYRHEFFESA-N 449.643 3.802 0 1 IHAF Cc1cnc2c(N3CCOCC3)cc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nn12 208248275 JPPYZWTZMGTNMQ-UHFFFAOYSA-N 429.484 3.580 0 1 IHAF O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccccc3OCCN3CCOCC3)nc12 214086622 BXSJTHFUADFIKS-UHFFFAOYSA-N 449.536 3.650 0 1 IHAF in-vitro Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093023 LLYKFTJDMLXUDK-GWOYIALUSA-N 433.548 3.542 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2[C@H]3CC4C[C@H]2CC(Cl)(C4)C3)cc1F 261116281 IVGOGVKIRUVHNB-XSXJZYMYSA-N 441.952 3.957 0 1 IHAF CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261157124 QECPSDQAZHGUNJ-HNAYVOBHSA-N 428.508 3.649 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@H](C)CN(C)C 299881961 OYOGJPKMMFEYKD-CUHUQNRHSA-N 439.556 3.642 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(C(F)(Br)Br)[nH]c2c1 587086631 FRSBOOQKGMIAOJ-UHFFFAOYSA-N 443.136 3.511 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344026 BGOPAQHUYJZZML-ZJSXRUAMSA-N 446.471 3.981 0 1 IHAF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1nnnn1C 587516529 CXOOBGYYFAOGGT-OAQYLSRUSA-N 434.496 3.773 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1c(Br)cccc12 587543736 IWJRDPVRPDHVCA-IERDGZPVSA-N 438.233 3.964 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587577447 KMPCRAWZSWDSTN-PXDATVDWSA-N 433.460 3.837 0 1 IHAF CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OCC(=O)O 587598326 SZZBMCUZLYYCFP-YKSBVNFPSA-N 436.416 3.957 0 1 IHAF O=C(c1ccc(Cn2cc(Br)cn2)cc1)n1ncc2ccc(Cl)cc2c1=O 587651134 LGJNVFHRERFFBZ-UHFFFAOYSA-N 443.688 3.746 0 1 IHAF O=C(c1nn(-c2ccccc2)cc1O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656207 HMUIVKHLYAQDBC-UHFFFAOYSA-N 444.397 3.922 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587754880 FIHMLAKJHVPMPX-YBTHPKLGSA-N 438.341 3.977 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755850 PRUMBAUZOIJBGG-FZKQIMNGSA-N 443.357 3.793 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccncc5[nH]4)c3)CC2)CC1 618009504 WPLMCODZHYNAMO-UHFFFAOYSA-N 446.643 3.814 0 1 IHAF O=C1NC(=S)N2C(=O)[C@@H]3[C@H](C=C12)c1c(Cl)cc(Cl)cc1N3Cc1ccccc1 1772599503 HQQOEVDVJFXHMO-PXAZEXFGSA-N 430.316 3.607 0 1 IHAF CO[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1OC 1772600969 XFRFXZAJYNPMTM-KDURUIRLSA-N 447.413 3.927 0 1 IHAF COc1ccc(N2C(=S)N[C@H]3c4cc(Cl)ccc4O[C@]2(C)[C@H]3C(=O)N(C)C)cc1 13497255 VEBAWMVXUXDVKE-LVCYWYKZSA-N 431.945 3.597 0 1 IHAF CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881174 HSWOQTIYXJOYJD-RBUKOAKNSA-N 439.293 3.798 0 1 IHAF CCOC(=O)C[C@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(F)cc1 35049998 IVQZDBPGFLSXBF-IBGZPJMESA-N 442.468 3.519 0 1 IHAF CC(C)(N)C(=O)N[C@@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 42966991 SEOCTGAGHDHXGZ-DEOSSOPVSA-N 447.623 3.738 0 1 IHAF CS(=O)(=O)Nc1ccc(CCC(=O)NCCCNc2ccc(Cl)c(Cl)c2)cc1 45350737 DBOUFWRXCYZPIJ-UHFFFAOYSA-N 444.384 3.916 0 1 IHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)N2CCOCC2)cc1 73294912 UDRLGKLMELHCPA-UHFFFAOYSA-N 436.537 3.791 0 1 IHAF COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NCCC(C)C)c2cc1OC 82130962 IUSPEDZKUCCEEC-UHFFFAOYSA-N 436.560 3.827 0 1 IHAF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccccc1F 82152133 AKGJEPUSMXJTLJ-UHFFFAOYSA-N 449.530 3.801 0 1 IHAF Cc1cccc(-c2nc(CN3C(=O)c4ccccc4C3=O)cn2-c2ccc3c(c2)OCO3)n1 96285316 PNZYHTLARWBTKK-UHFFFAOYSA-N 438.443 3.768 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(F)c(OCC23CC4CC(CC(C4)C2)C3)c(Cl)c1F 216269746 QJMVLGZGFXXASW-UHFFFAOYSA-N 433.904 3.903 0 1 IHAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587415218 QOOHZNUQCIFIAP-JOCHJYFZSA-N 428.510 3.971 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)CCC1(OC)OC 587475944 RHEQALJDJJUFDP-QFIPXVFZSA-N 435.517 3.679 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccncc3F)c(=O)c3ccccc23)c(O)c1 587666812 FRIOFBYWNFITPV-UHFFFAOYSA-N 432.455 3.838 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587839753 IGOAVDMBYXWZDC-HXPMCKFVSA-N 441.366 3.636 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)O)cc1Cl 587869492 IXQHJHAMLIICGQ-UHFFFAOYSA-N 433.795 3.862 0 1 IHAF C[C@]1(CC(=O)NC2CCCCCC2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962697064 KPYUSOSTTDBAHY-FXAWDEMLSA-N 430.442 3.888 0 1 IHAF COc1cc(-c2cn(CNC(=O)c3cccc4ccccc34)nn2)ccc1-n1cnc(C)c1 1772623133 RGSFBVXHHVFZSM-UHFFFAOYSA-N 438.491 3.989 0 1 IHAF COc1nc(C2=NOC[C@H](COc3ccc(F)cc3C)N2)ccc1-c1cnc(C)s1 1772654020 PACRAVNFGUQYRK-HNNXBMFYSA-N 428.489 3.699 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)C[C@H]4C)cc3n2)cc1Cl 1857589599 PHWLBUALDPMUJX-CQSZACIVSA-N 428.920 3.729 0 1 IHAF CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@]3(C(C)C)C[C@@H](OC(=O)CO)[C@@](C)(O3)[C@@H]2CC1 1911576044 FDYOKACGBWXOBB-LHLAIBOXSA-N 440.536 3.830 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2 2356617136 RYCUBFVMMAWZKH-XQSOCETHSA-N 448.644 3.735 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@]2(C)C[C@@H](O)[C@]12O 2356722624 LRJNLSGTPANDCI-LWGRXFCBSA-N 436.932 3.711 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1C[C@H]2C(=O)Nc3ccc(C=Cc4ccc(O)cc4)cc3C(=O)N2C1 2356874123 YSUMLQGSCCEALU-GCJKJVERSA-N 447.535 3.650 0 1 IHAF CCCCCCC1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN1CCOCC1 4310567 JPXGZZCKQRMAIT-RTWAWAEBSA-N 439.959 3.941 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cnc2ccccc2c1 13589855 QFKUSQAZTJARJC-QHCPKHFHSA-N 439.471 3.913 0 1 IHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF 13606553 RSUGXGPBFQPEPC-SFTDATJTSA-N 428.504 3.594 0 1 IHAF CCc1nc(C)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13734606 SPLZVIWJVWAWDZ-UHFFFAOYSA-N 425.496 3.674 0 1 IHAF CN1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 21289485 KISSTWCKUJFAKX-UHFFFAOYSA-N 446.382 3.946 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1 95795288 XSDFHOHDMKHWQT-CMTIAEDTSA-N 428.532 3.533 0 1 IHAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)C2CCCCC2)cc1 95894443 BEVOGRMZZHUTEL-KMDXXIMOSA-N 449.551 3.983 0 1 IHAF O=C(Nc1cc(-c2ccccc2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 96167382 GPSZQLBOJJYDJA-UHFFFAOYSA-N 441.495 3.601 0 1 IHAF Cc1ccc(C(=O)CN(C)C(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1C 101375230 HXNFNISKUQJYFC-SZPZYZBQSA-N 430.504 3.714 0 1 IHAF CC(C)(C)C#Cc1cc(N2C(=O)[C@@H](CCO)OC[C@H]2C2CCCCC2)c(C(=O)O)s1 113822606 STOZQKFADWAOMO-RBUKOAKNSA-N 433.570 3.907 0 1 IHAF COc1cc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)ccn1 114346009 NXUJCUODKLXIPE-CQSZACIVSA-N 442.479 3.558 0 1 IHAF O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@H]1C[C@@H]1c1ccccc1 140328822 GAHQIUCRVXIXRV-UXHICEINSA-N 429.967 3.907 0 1 IHAF COc1ccc([C@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)cc1 169354662 MJUHLHZMYQDVND-FKCDAAJZSA-N 434.580 3.821 0 1 IHAF Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(O)nc4c3)CC2)c1 474604714 DMKAPLAWGQGMFL-UHFFFAOYSA-N 442.947 3.827 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(Cl)c(Cl)cnc4[nH]3)c2)o1 586922587 AVFMPOSWVVGWRF-UHFFFAOYSA-N 438.296 3.851 0 1 IHAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 586941136 OKVQRLNRBXYDHN-SREVYHEPSA-N 441.738 3.773 0 1 IHAF COC(=O)[C@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc2O1 587372264 OWPUDEJRZHMNEF-XLIONFOSSA-N 432.270 3.525 0 1 IHAF COc1cc2c3c(c1)O[C@H]([C@@H](CNC(=O)OC(C)(C)C)CC1CCOCC1)[C@@H](C2)C3=O 587430233 SMAORCGCPPJZPC-TVTNDZMWSA-N 431.529 3.769 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCN(C(=O)OCc4ccccc4)C/C1=C/N(C)C)[C@@H](C2)C3=O 587435387 GBTWZRMHIWKHDK-CBYLHSPHSA-N 448.519 3.669 0 1 IHAF CC(=O)OC[C@]1(c2ccc(Cl)cn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587552295 PTWXRBAJEHUWLN-SIKLNZKXSA-N 425.824 3.861 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589859 AWWWHMFGYNNQAA-GJZUVCINSA-N 446.455 3.998 0 1 IHAF COc1ccc(NC(=O)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587655703 OQLQXJLGCLOSSD-UHFFFAOYSA-N 435.386 3.629 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnn3CC)c(=O)c3ccccc23)c(O)c1 587667448 JJAPDBBMONQDDT-UHFFFAOYSA-N 431.496 3.520 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587756149 QCGCLRNOESWOTQ-JEOXALJRSA-N 436.281 3.958 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587766304 MZXJEJLOLUUWEC-CWTRNNRKSA-N 429.330 3.585 0 1 IHAF O=C(N[C@H]1CCCC[C@@H]1O)c1cn(Cc2ccc(-c3cncnc3)cc2)c2cccnc12 653783637 FHNVPCGJXBZXLW-GMAHTHKFSA-N 427.508 3.575 0 1 IHAF COC(=O)CC(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1 1772581568 PLQBXIFVOKFZHW-UHFFFAOYSA-N 427.269 3.685 0 1 IHAF COC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@H]1Cc2cc(OC)c(OC)cc2C1=O 1772627875 OQTFGAPLIYDDDI-NRFANRHFSA-N 446.523 3.732 0 1 IHAF CN(C)C(C)(C)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1 1857594491 BAELSNZYFKEGDO-UHFFFAOYSA-N 445.571 3.990 0 1 IHAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1c(F)cc(-c2ccccc2)cc1F 1857618315 KYFUKVBHUGKSPX-FQEVSTJZSA-N 427.451 3.826 0 1 IHAF O=C1[C@H]2C[C@@H](CN2Cc2ccc3c(c2)OCO3)Oc2ccccc2N1Cc1ccccc1 2356300926 ZTAMAHPBLHZASN-RBBKRZOGSA-N 428.488 3.984 0 1 IHAF COc1ccc2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)c(=O)c2c1 2356763633 OULYZZYARDNUQB-BYIOMEFUSA-N 433.552 3.572 0 1 IHAF CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNC(=O)c3cccs3)n(C)n2)cc1 2356865574 WCOCTAQAUJSLRB-JBACZVJFSA-N 449.624 3.822 0 1 IHAF CCOC(=O)N1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1 6577102 ONMZMAQMRBSYAT-UHFFFAOYSA-N 432.933 3.870 0 3 IHAF aggregator CCN(CC)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC 13661282 JHYCBXYRZDTJKL-KRWDZBQOSA-N 447.528 3.826 0 3 IHAF C[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382394 CGBMDWMLEVPEOD-QGZVFWFLSA-N 448.958 3.804 0 3 IHAF CCCCn1c(=O)cc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)c1=O 1548373 SKTMVQCLHYBGHR-UHFFFAOYSA-N 444.539 3.658 0 1 IHAF Nc1ncc(-c2ccc(C(=O)NCC3CCNCC3)cc2)nc1Oc1ccc2cc[nH]c2c1 45289052 ZTKSRYFKEVGMFY-UHFFFAOYSA-N 442.523 3.729 0 1 IHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C(F)(F)F)cc1c2C 53298363 CXWGNARFFPKOIW-QFIPXVFZSA-N 444.409 3.797 0 1 IHAF COc1ccc2nc(C)cc(N3C[C@H](CNC(=O)c4ccc(Cl)cc4)OC3=O)c2c1 72120035 OZFQMFWQZAWEPR-KRWDZBQOSA-N 425.872 3.960 0 1 IHAF CC1(C)CC(=O)N(CCCCN2CCN(c3ccc4c(Cl)cccc4n3)CC2)C(=O)C1 73198121 YEOMQNMROSDBIX-UHFFFAOYSA-N 442.991 3.966 0 1 IHAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)OCCCCN(C)C)cs1 82071839 XHSBINQFCXTJIU-LJQANCHMSA-N 449.642 3.622 0 1 IHAF C[C@H]1C/C=C/C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 95662046 VYMVFFWJSQISGH-XDKQGZRQSA-N 436.508 3.851 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95796998 JWWKORKURDWWBL-OYRHQHFDSA-N 436.527 3.571 0 1 IHAF CN1CCN(CN2C(=O)N(c3ccccc3)C(=O)C2(c2ccccc2)c2ccccc2)CC1 103167113 PRQYAVKIPUUKCU-UHFFFAOYSA-N 440.547 3.604 0 1 IHAF Cc1ccc(COc2cnn(-c3ccc4c5c(n(C)c4c3)C[C@@H]3CCC[C@@H]5N3)c(=O)c2)cn1 113219023 ZYAULWFPFXHJPZ-AVRDEDQJSA-N 441.535 3.746 0 1 IHAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCNCC2)c1O 115477249 OCOZZPSPYJQSBG-UHFFFAOYSA-N 441.912 3.663 0 1 IHAF C[C@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1)C(F)(F)F 212175499 MMJYJAOZVYCUHZ-NSHDSACASA-N 440.422 3.761 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCc4nc5ccccc5n4C)ncc23)ccn1 261107341 HOPRVECYRWJDBI-UHFFFAOYSA-N 426.484 3.579 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CO)cc3[nH]2)C[C@H](C)O1 586967990 IKNOFTURSXZRRN-GJZGRUSLSA-N 435.553 3.904 0 1 IHAF COC(=O)c1cc2[nH]c(C[C@H](NC(C)=O)c3ccc(Br)cc3)nc2cc1OC 586984264 DKQGSTKRDRUQJY-HNNXBMFYSA-N 446.301 3.541 0 1 IHAF CS(=O)(=O)c1ccc([C@]2(CCC(=O)O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587534279 YMQZJMHSQYMGMJ-QHCPKHFHSA-N 428.506 3.694 0 1 IHAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606672 IQAMCPGNVZQSLS-SIKLNZKXSA-N 425.462 3.641 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587706685 RUJOTYOMNSFHLQ-MGNBDDOMSA-N 427.701 3.978 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768879 RTFHWRJBIQXOFR-KNQAVFIVSA-N 446.425 3.629 0 1 IHAF COC[C@@]1(C(C)C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963069389 RPZMSSAKAQPVRR-AXHZCLLHSA-N 446.544 3.663 0 1 IHAF O=C(CNC(=O)c1cnc2[nH]c(-c3ccccc3)cc2c1)NCCc1c[nH]c2ccccc12 1772580758 BLINBPVHHCTPHY-UHFFFAOYSA-N 437.503 3.800 0 1 IHAF C=CC(=O)N1CCN(c2ncnc3cc(-c4c(C)ccc5n[nH]cc45)c(Cl)cc23)CC1 1857589580 KXPPWECLWGJIPD-UHFFFAOYSA-N 432.915 3.970 0 1 IHAF C[S@@](=N)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21 1857602790 ZKFVXDKANDDGPG-GDLZYMKVSA-N 428.945 3.945 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356490210 AJYSEUOXJDRNAO-NMBWWYLPSA-N 446.628 3.656 0 1 IHAF O[C@@H]1Cc2c(I)cccc2C[C@H]1N1CCC(c2ccccc2)CC1 3803378 WHSCBBDEYZHIOG-NHCUHLMSSA-N 433.333 3.999 0 1 IHAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccccc3OC)CC2)cc1)C(=O)O 40951614 TUWOUVIQRZQVNZ-DEOSSOPVSA-N 425.525 3.896 0 1 IHAF COc1c(OCCCCN2CCN(C)CC2)cc2oc(-c3ccccc3)cc(=O)c2c1O 73220631 BBOKNPXNARZPSY-UHFFFAOYSA-N 438.524 3.581 0 1 IHAF in-vivo O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc3c(c2)OCO3)c2cccnc2Cl)C1 73274961 HLHBATTXPJZIRB-FQEVSTJZSA-N 429.904 3.860 0 1 IHAF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccccc2)CC1 82133141 NCZQRCTUKATXPM-UHFFFAOYSA-N 449.942 3.713 0 1 IHAF O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cc(-n3ccnc3)ncn1)CC2 96173196 QMSUSGONCRBQAK-UHFFFAOYSA-N 441.539 3.553 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@H]5C[C@@H]6CC[C@@H]5C6)c4n3)cc2)CC1 100372670 IVKSZDWJUMKXHC-HMFYCAOWSA-N 430.556 3.648 0 1 IHAF CCc1cc(CC)nc(NC(=O)NS(=O)(=O)[C@H]2CCCCCCCCCCC2=O)n1 103169438 BGTNGWUQSVQKQY-IBGZPJMESA-N 438.594 3.905 0 1 IHAF CCCCc1nnc(SC)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1 103214348 JPHKQYBUUXCHKW-UHFFFAOYSA-N 448.556 3.823 0 1 IHAF CNC[C@H](Nc1ncnc2c(C(N)=O)cc(OCc3ccccc3)cc12)c1ccccc1 114345289 FRCWIKMEVRFKBJ-QFIPXVFZSA-N 427.508 3.680 0 1 IHAF Cc1cnc2nc3c(n2c1)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3 145012816 LOLWMDGFTABZFN-CYBMUJFWSA-N 432.459 3.547 0 1 IHAF NC(=O)Cn1cc(C[C@H](O)CO)c2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccc21 145360674 JFVFVXYZNCUKTI-FQEVSTJZSA-N 434.467 3.621 0 1 IHAF c1ccc(-c2cc(CNc3nc4c(c(Nc5cc(C6CC6)[nH]n5)n3)CCNC4)on2)cc1 203005528 KZZGQRUXPRRKQS-UHFFFAOYSA-N 428.500 3.734 0 1 IHAF CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1 210434470 IWNMAIDPCKYHEC-INIZCTEOSA-N 434.475 3.858 0 1 IHAF CC(C)OC(=O)N1CCC(c2cc3cc(C4=CCN(S(C)(=O)=O)CC4)ncc3o2)CC1 215832416 CBEKGCPNMKVELD-UHFFFAOYSA-N 447.557 3.601 0 1 IHAF Cn1cc(-c2cnc3ccnc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3c2)cn1 473102947 MBAPKSZKOYUABC-UHFFFAOYSA-N 433.415 3.850 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1 586925503 GHAZVGHUFHNAAC-UHFFFAOYSA-N 434.521 3.613 0 1 IHAF COc1cc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1OC 586935908 JUEJNCUCLMAUTO-OAHLLOKOSA-N 449.598 3.970 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](CC)Sc3nc(C)cc(O)n3)[nH]c2c1 586964094 UNYQMNVWSHZTMQ-MRXNPFEDSA-N 435.575 3.689 0 1 IHAF CS(=O)(=O)C[C@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329020 BSPVFTMBRYXALN-JTHBVZDNSA-N 444.455 3.969 0 1 IHAF O=C1CCc2cc([C@@]3(C(=O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc2N1 587346625 JUFQUQVKRRRLGD-WIOPSUGQSA-N 447.418 3.755 0 1 IHAF CCC[C@]1(/C(=C\N(C)C)C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570488 IZGJIZNGEIVFOT-DGAJKABYSA-N 425.481 3.901 0 1 IHAF CCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C1CCCCC1 653717414 AYHTVOXIFJPZGR-UGKGYDQZSA-N 446.588 3.894 0 1 IHAF CN1CCc2c(Br)cccc2[C@]12C(C(=O)O)=CN1CCCc3cccc2c31 963281606 SPCXPBOEZKTSGW-QFIPXVFZSA-N 425.326 3.915 0 1 IHAF CCOC(=O)CCCCC[C@]1(c2ccc(CN3CCC3)cc2)c2nn(C)cc2CCN1C 963955114 NRLZBEYLFOQYMY-SANMLTNESA-N 438.616 3.871 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3nc(-c4cccc(C(F)F)n4)[nH]c3n2)C1)N1CCCC1 1772592995 WCIWPFWJFWNIQR-CQSZACIVSA-N 426.471 3.796 0 1 IHAF C[C@H](NC(=O)c1cccc(F)c1)c1ccc(NC(=O)N2CC(c3ccc(=N)[nH]c3)C2)cc1 1857604928 NYUQQYFSBLIIPF-HNNXBMFYSA-N 433.487 3.756 0 1 IHAF COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1nncs1 1857608556 PZHYZVBBLCRESY-WCIBSUBMSA-N 428.289 3.768 0 1 IHAF CCOC(=O)N1CCc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3 1857635824 GBWIQPVDLCJJLD-OAQYLSRUSA-N 429.469 3.588 0 1 IHAF Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2C(=O)N1CCOc1ccccc1 95603807 UEWYXQWIWBCVIR-QHCPKHFHSA-N 425.492 3.903 0 3 IHAF COc1ccnc(C[S@@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC 13452034 AKVTWJCUGUZDRQ-LJAQVGFWSA-N 433.383 3.520 0 1 IHAF COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 29417015 UFSBESMXMNBZHB-BQRPEJFJSA-N 444.531 3.581 0 1 IHAF CC(=O)NCC(=O)N1CCC2(CC1)CCN(Cc1ccc(Cl)cc1)c1ccccc1O2 95593555 CFPYFMSURIARLL-UHFFFAOYSA-N 441.959 3.626 0 1 IHAF COc1ccc(CN2C(=O)[C@](O)(c3ccc(F)nc3)c3cc(OC(F)(F)F)ccc32)cc1 96907192 SYTJEKSQLXHQLF-NRFANRHFSA-N 448.372 3.911 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@H]3C4=NNC(=O)CN4C=N[C@H]32)cc1 98085514 PFKYRDBQGXMEKD-RSXGOPAZSA-N 449.514 3.813 0 1 IHAF O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(/C=C/C(=O)N3CCCC3)cc21 103230723 DNXBSTPGKWIZQP-UXBLZVDNSA-N 439.309 3.814 0 1 IHAF NC1=N[C@@](c2cccc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)(C(F)F)COC1 113658200 TUIVXRVANQYRAV-KRWDZBQOSA-N 448.779 3.854 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)cc31)CNCCC2 115011007 NZGFUSURXFZFIV-UHFFFAOYSA-N 434.927 3.992 0 1 IHAF Cc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)c1 139446630 VMOSGUBRSARZKS-GBESFXJTSA-N 433.556 3.839 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccn3)CC2)cc1)N1Cc2ccccc2C1 166885831 NSRYPUGTPQPYRQ-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F 169335906 KUEUDMYMTXDGEE-IAGOWNOFSA-N 430.789 3.660 0 1 IHAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1Cc1cc2c(o1)CC[C@]13C[C@]21C(=O)O[C@H]3c1ccoc1 238741422 UJNXMRNWXGAXDK-JADLZALPSA-N 438.476 3.787 0 1 IHAF O=C(NCCN1C[C@H]2C[C@H](n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc2ccccc2c1 299838788 RBCRTNHIHADOSN-JKHIJQBDSA-N 440.547 3.796 0 1 IHAF C[C@@H](c1nc2c(O)nc(O)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200364 YYEQOVYIKOTHIM-LBPRGKRZSA-N 431.452 3.706 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OCCCO4)[C@@H]1c1ccc(F)cc1 587344422 CIXDKDREOZNKQR-RDGATRHJSA-N 447.418 3.899 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(S(=O)(=O)N(C)C)cc4)o1)[C@@H](C2)C3=O 587447722 DLNDESSPINUXHZ-GAJHUEQPSA-N 439.489 3.694 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)/C=C\C(=O)O)cc2)N1 587745143 VGRCVCIPSIWNOD-MXHPYGPJSA-N 447.304 3.965 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCOCC3)ccc2N)N1 587770140 CKITUEUFVCLIEV-ASSNKEHSSA-N 434.353 3.805 0 1 IHAF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(Cc2ccccc2)c1O 587944690 GDXUWZFMCWLARS-UHFFFAOYSA-N 436.468 3.949 0 1 IHAF S=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(Cl)cc3)c2c1 653882176 XDUMFDDLQURJLV-UHFFFAOYSA-N 442.976 3.645 0 1 IHAF COc1ccc([C@H](O)[C@@]2(c3ccc(OC)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929163 HBAVTWHBFPRFLN-BDYUSTAISA-N 446.547 3.529 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CCN(C(=O)OC(C)(C)C)C3 1857535356 YWRHPUXMSHPQKV-UHFFFAOYSA-N 427.526 3.808 0 1 IHAF COc1ccc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)cc1F 1857568396 LZEBEBFTZNJTFV-UHFFFAOYSA-N 431.471 3.651 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@H]2O)cc1 2356322897 CYBWPIUPVOYFFD-ARNLJNQMSA-N 438.524 3.600 0 1 IHAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3NC(=O)NC2CCCCC2)cc1 2356820141 FIORDRLDHTZRHY-XRXFAXGQSA-N 431.533 3.525 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CCOCC1 770881 VUTJFPSSEASUQN-CTNGQTDRSA-N 432.879 3.828 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)NCCN(CC)CC 4152509 RBONEELQWSXUKM-UPVQGACJSA-N 439.556 3.644 0 1 IHAF COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1C[C@@H]1SC(=O)NC1=O 27629455 HFTLJJGLBXMZDO-INIZCTEOSA-N 438.427 3.538 0 1 IHAF COc1ccc(-c2nc3c(cc4c5c(cccc53)C(=O)N(CCN(C)C)C4=O)[nH]2)cc1OC 28825873 RWQSRAMFGPTUAB-UHFFFAOYSA-N 444.491 3.558 0 1 IHAF O=C1[C@H](c2ccc(Oc3ccccc3)cc2)N(CCc2ccccn2)C(=O)[C@@H]2CCCN12 45386384 ICYAOWMFAOYIBH-ZEQRLZLVSA-N 427.504 3.991 0 1 IHAF COC(=O)OCC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O 72172009 OOZYOYDRTHOCKV-HXUWFJFHSA-N 436.464 3.695 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccccc1F 82159872 DZCGPLQLIGUJQB-UHFFFAOYSA-N 446.567 3.890 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199178 ODTXUVSIEODHAI-YJBOKZPZSA-N 440.968 3.673 0 1 IHAF CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](C(C)(C)C)[C@H]1CCCO 95784295 UHDFEYSLOQITHD-OTNCWRBYSA-N 444.616 3.659 0 1 IHAF Fc1ccc(Cn2cc(CSC(=S)N3CCN(c4ccccc4)CC3)nn2)cc1 96285682 RCKPBGMCNYJHFS-UHFFFAOYSA-N 427.574 3.806 0 1 IHAF Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1 103252154 OKIOQHRDFOXEBF-XFGYDDDFSA-N 448.592 3.791 0 1 IHAF Cc1onc(-c2cc(F)ccc2F)c1COc1ccc(C(=O)NC2CCOCC2)cn1 142254525 AGGCYLLVYLDGAX-UHFFFAOYSA-N 429.423 3.811 0 1 IHAF CC[C@H](COC)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)ccn1 169709816 LVHNTBQIJRVPQK-AMHTUMDSSA-N 427.545 3.740 0 1 IHAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)O[C@H]1CF 253791442 RYOLFVXMMUXDGW-LJISPDSOSA-N 439.654 3.727 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCCO1 261159942 QRDDKCATKOBJNH-LEDOBFOHSA-N 428.573 3.839 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc(CCO)cc2[nH]1 586956825 VCSGANARIKNABH-UHFFFAOYSA-N 449.532 3.525 0 1 IHAF CS(=O)(=O)Nc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1O 586994621 ZEQLBKKWLCSUBG-UHFFFAOYSA-N 432.457 3.896 0 1 IHAF CC[C@H](c1nc2cc(C(=O)O)c(F)cc2[nH]1)n1cc(I)c(C)n1 587184870 FPFJMMDNNBZLLK-CYBMUJFWSA-N 428.205 3.509 0 1 IHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(Br)ccc(Br)c2[nH]1 587256376 HELVRGRVUKHSJA-SNVBAGLBSA-N 433.144 3.690 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1c(O)cccc1C(=O)c1cc(CO)cc(O)c12 587529895 RRYBGHJJBNWBQZ-HHHXNRCGSA-N 442.467 3.922 0 1 IHAF O=C(COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1)NC1CC1 587581361 WAZGAKDEVGZVJB-RDGATRHJSA-N 431.444 3.753 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587568 NGSHNMRUYIXNSE-NBGIEHNGSA-N 444.443 3.769 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCCN2CCOCC2)cc1 587593576 KKJYWCWUBRDGMU-BVAGGSTKSA-N 447.487 3.806 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587742828 UELXWZAZAAWFPV-ASSNKEHSSA-N 435.337 3.853 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(CC(C)C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189432 WOGOZNWSUKUKIY-HNAYVOBHSA-N 449.853 3.721 0 1 IHAF COCCOc1ccc([C@]2(CCCC(=O)O)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609691 NUZSMQBYPUTCSM-NSYGIPOTSA-N 443.540 3.762 0 1 IHAF O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2C[C@H]3C[C@H]2CO3)cc1 1772584937 HUKOPIUVSYNTMX-JXISNNNBSA-N 441.535 3.905 0 1 IHAF CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@]32O)C1 1857571897 PSTMVALPBCTGDI-DQSREXPISA-N 446.584 3.800 0 1 IHAF COc1ccc2c(n1)CCN(C(C)=O)[C@@H]2C(=O)Nc1ccc(OCc2ccccc2)cc1 1857587197 CSFJVZLRNLQEMH-DEOSSOPVSA-N 431.492 3.754 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)n[nH]c4c3)c2)cc1 1857621479 CCRDGWCMZDRJQU-UHFFFAOYSA-N 437.525 3.610 0 1 IHAF CCO[C@@](C)(c1ccc(O)c(OC)c1)[C@@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1 2356509117 CURRQPYLUHXKAK-CYFREDJKSA-N 446.496 3.933 0 1 IHAF C[C@@H]1CN2C[C@H]3[C@H]4C[C@@H]5[C@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]4CC[C@@H]3C[C@H]2[C@](C)(O)C1 2356516907 OVHUAFPHYGFWPY-MKMSCLOBSA-N 429.645 3.886 0 1 IHAF CC(=O)OCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 2356522048 VJNHBXVQAPBFRK-DQEYMECFSA-N 444.531 3.838 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccc(F)cc1 2356730742 FZISPELVYDQIRU-ONTIZHBOSA-N 428.435 3.501 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C[C@@]4(OCC3=CC[C@@H]2C1(C)C)OC(=O)C=C4C 2356769736 MCAUFLAGJNTBCV-WQNDZFGGSA-N 430.541 3.844 0 1 IHAF C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O 13814186 GKHCTHKFXGMKOO-KZULUSFZSA-N 446.276 3.796 0 3 IHAF aggregator CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)CC 4212320 NYGVUNHYFIRBIE-YSGRDPCXSA-N 436.549 3.613 0 1 IHAF N=C(N)Nc1ccc(C(=O)Nc2ccccc2S[C@H](CC(=O)O)c2cccnc2)cc1 13589279 DLXDMNRFEJJVJB-LJQANCHMSA-N 435.509 3.947 0 1 IHAF C[C@H]1CNCCN1Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 22933078 QTORWXNULFNJEK-DFBJGRDBSA-N 426.557 3.585 0 1 IHAF CC1(C)[C@@H](O)c2ccccc2O[C@H]1N1CCN([C@@H]2Oc3ccccc3[C@@H](O)C2(C)C)CC1 23478205 ZSJUBUVTEVETSJ-UEQSERJNSA-N 438.568 3.561 0 1 IHAF O=C1NCCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378833 WQOODOVISYLWMK-VWNXMTODSA-N 440.538 3.574 0 1 IHAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@H]4CC[C@]3(C)C4)cn(CCN3CCOCC3)c12 26404797 VQGDMQICNRCQEH-ZNCVFPSASA-N 439.600 3.927 0 1 IHAF CCOC(=O)c1c(C)n(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc12 40933010 KEEJJZJRZPQBNR-UHFFFAOYSA-N 427.453 3.849 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CC[C@H](C2)N1 68249145 WIHBSZQMVJUBGL-IERDGZPVSA-N 430.483 3.792 0 1 IHAF COCc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 72283973 UOTDOGFSWZNIDO-OAQYLSRUSA-N 441.505 3.600 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C(=O)N3CCCCC3)C(C)C)cs2)c1 82082350 GDMVVBHTWMCSMS-LJQANCHMSA-N 431.558 3.594 0 1 IHAF O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1 84728266 AQNRVBHBIZRPCK-INIZCTEOSA-N 429.398 3.818 0 1 IHAF COCCNC(=O)c1ccc2c(c1)/C(=C(/c1ccccc1)c1nc3ccccc3[nH]1)C(=O)N2 84741612 NAHZLQDLUYGRTF-GHVJWSGMSA-N 438.487 3.850 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100106489 LEGZQEHZYWTWKH-RUMRUAAYSA-N 438.524 3.630 0 1 IHAF O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 101469899 SEENQGCHZHJXQG-FZNQNYSPSA-N 444.486 3.915 0 1 IHAF Cc1cnc(NC(=O)Nc2cccc3c2[C@H]2CC4(CCN2C3=O)SCCS4)cn1 140939965 YPYJVFNIAPNHKS-OAHLLOKOSA-N 427.555 3.896 0 1 IHAF C[C@@H](Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 168246006 XJQPUMGIUIXVMH-REFGNXHDSA-N 428.356 3.589 0 1 IHAF O=C(Nc1ccc2[nH]ccc2c1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168431665 PIOMIMOYAMEROZ-CBJLPSGESA-N 446.595 3.927 0 1 IHAF CO[C@@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169371383 RGJHUVJQGAAZLK-YFFYANMVSA-N 428.576 3.955 0 1 IHAF CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)[C@H](C)O)n2)cc1 169684951 KAAFPSZABFPQAX-MSMXYLSWSA-N 428.356 3.589 0 1 IHAF COc1cc2c(c(OC)c1OC/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)CNC2=O 214678721 HUPCLVPOGQIJQN-OBCUBLQLSA-N 447.572 3.911 0 1 IHAF COc1ccc(-n2ncc3c2ccc2cc(S(=O)(=O)c4ccccc4)c(=O)n(C)c23)cc1 473083008 MFKWIXZHXRKFGL-UHFFFAOYSA-N 445.500 3.719 0 1 IHAF CC(C)(O)CCC[C@@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@@H]1O 473090258 NOYKABOIKMCYIR-WIOPSUGQSA-N 444.524 3.615 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(CCO)cc3[nH]1)C(=O)OC2 586916187 WUERZGSGYUCUNI-CPSFFCFKSA-N 436.508 3.912 0 1 IHAF COC(=O)C1CCN(C(=O)Cc2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)CC1 587097154 LUSXOBBVIUHLTL-UHFFFAOYSA-N 428.488 3.709 0 1 IHAF COC(=O)N1C[C@@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@H]2C[C@@H]1C(=O)O 587107350 REWOXSHBXXULOR-DGCWBMGLSA-N 442.471 3.703 0 1 IHAF CCOc1ccc(-c2nn(C(=O)CCN3CCCC3)c(=O)c3ccccc23)cc1OCC 587668667 DZWCZGVVKMAFJS-UHFFFAOYSA-N 435.524 3.987 0 1 IHAF CCOc1ccc(-c2nn(-c3nc(OC)ncc3F)c(=O)c3ccccc23)cc1OCC 587672337 UIZCPADLACYPIZ-UHFFFAOYSA-N 436.443 3.788 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587769755 QALPBIXQGKWXDA-YHQOMNDMSA-N 430.321 3.753 0 1 IHAF O=C1NCCCCN(C(=O)COc2ccccc2F)CCCOc2ccc(Cl)cc21 618017711 OGXFTAUWNWEYPI-UHFFFAOYSA-N 434.895 3.679 0 1 IHAF CS(=O)(=O)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 653869529 IEOYJIUFGYXENO-SDNWHVSQSA-N 446.484 3.658 0 1 IHAF O=C(O)CC[C@@]1(c2c(F)cccc2F)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961840 HMQBGZOGMVMBDR-BFUOFWGJSA-N 431.769 3.604 0 1 IHAF O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F 1772598716 YAJKJILBISXSFM-UHFFFAOYSA-N 430.958 3.777 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@H]4c4ccccc4)c(F)c3)n2)cn1 1772599661 WZUCQWKIQUXEIO-ICSRJNTNSA-N 428.471 3.551 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1 1772643935 ICSJGVPBYHNZAG-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772656966 NBLQYQXPNVGMEC-RWAHWCJQSA-N 430.495 3.967 0 1 IHAF COC/C=C/c1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c3c(c2)OCO3)c(OC)c1 1857618684 VPRBIENISALCSV-NPNYKPOCSA-N 432.469 3.602 0 1 IHAF O=C(Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1)c1ccccc1 1857769686 HAKAXIVHVVRKQD-QFIPXVFZSA-N 429.520 3.992 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1O[C@H](C(C)(C)O)[C@H]2O 2356464805 CVYQLKKLHIVHEG-APTRMMRNSA-N 440.492 3.878 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356503658 PBLXVDNSLUFVHF-SWXCZLLOSA-N 446.628 3.944 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C 2356646748 OAPCBTAQFWATDG-CBDKYLJYSA-N 446.628 3.656 0 1 IHAF COc1ccc(CNS(=O)(=O)c2ccc(N3CCCC3)cc2Br)cc1 61944704 BWLMUTJSKAHKOU-UHFFFAOYSA-N 425.348 3.536 0 3 IHAF O=C(CC1CCCC1)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)c1ccccc1 198920414 WDBLPCSBLPDWDO-ZCYQVOJMSA-N 447.579 3.732 0 3 IHAF O=C(N[C@H]1CCc2ccccc21)C1=COC2=NC(=O)N(Cc3cccc(Cl)c3)CCN12 205224798 KIBQFJHRUZUHNG-IBGZPJMESA-N 436.899 3.609 0 3 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 773042 QHVAYXAYTVTECS-PAXLWEDBSA-N 433.911 3.524 0 1 IHAF NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCc1c[nH]c2ccccc12 2962005 ACPDLVZBSVIBEB-UHFFFAOYSA-N 434.546 3.913 0 1 IHAF CC1(C)CCc2cc([C@H]3Oc4c5c(cc(O)c4C(=O)[C@@H]3O)OC(C)(C)CC5)c(O)cc2O1 15216498 SUOZNAKMRAJWAA-JTHBVZDNSA-N 440.492 3.982 0 1 IHAF biogenic CCCC(=O)Oc1c(OC)c(OC)cc2c1C(=O)[C@]1(OC)C=C[C@H]2N(c2ccccc2)O1 29544378 XDQFGDGJTDPVKY-OSPHWJPCSA-N 439.464 3.997 0 1 IHAF CC(C)(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49036151 PMTRKYRHVQKGGU-NVXWUHKLSA-N 442.463 3.577 0 1 IHAF CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@@H]1CCc2cc(O)c(OC)cc2C1)OC(C)=O 85596856 XDNQDCPUOBSHQU-SYYKKAFVSA-N 435.561 3.539 0 1 IHAF biogenic,in-vitro COc1ccc([C@@H]2C/C=C\C[C@@H](c3ccc(F)cc3)NC(=O)CCC(=O)N2)c(OC)c1 95662117 AZTLZYAFFCZNJL-OTDMDAFTSA-N 426.488 3.988 0 1 IHAF CN1[C@@H]2CC[C@@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3-c1ccc(F)cc1)CC2 101336027 PKDVCNJIARJZSL-NVXWUHKLSA-N 439.462 3.640 0 1 IHAF O=C1N(c2ccccc2)c2ncnc(N3CCOCC3)c2[C@H]2[C@H](N3CCCC3)CCCCN12 103202502 JGCHAOOOILZSLC-IFMALSPDSA-N 448.571 3.576 0 1 IHAF COc1cccc(C2(c3nc4nc(N5CCC[C@@H](C(=O)N6CCCC6)C5)ccc4[nH]3)CC2)c1 221408993 DPWBGJQEANANAN-GOSISDBHSA-N 445.567 3.885 0 1 IHAF CCCc1ccc(C(=O)N2[C@H](c3nccs3)[C@@H](C(N)=O)C[C@]2(CC(C)C)C(=O)O)cc1 299807588 JBAWXMHSBSNDCS-IUKKYPGJSA-N 443.569 3.654 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](C)CN(C)C 299882142 PFOQUVBCDAJBSW-TYCQWZJGSA-N 449.592 3.793 0 1 IHAF O=S(=O)(c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1)C(F)(F)F 586966314 AZDYYOIRRVZNIN-UHFFFAOYSA-N 441.416 3.594 0 1 IHAF CN(C)C(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 587001423 ZGYMTXXXQLCICS-UHFFFAOYSA-N 428.242 3.506 0 1 IHAF CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(F)(F)F 587093622 WHMDVYXCLMUWNX-GOSISDBHSA-N 427.448 3.520 0 1 IHAF FC(F)(F)c1nn(CCc2nc3ccc(Br)nc3[nH]2)cc1Br 587118119 KEZOPKBJMGLBNN-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(OC(C)=O)cc1Br)[C@@H](C2)C3=O 587413729 PMLFGERHMXNLTI-RNODOKPDSA-N 433.254 3.880 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)cc2Cl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419308 KUXKKGRUMFJYGF-SZNDQCEHSA-N 435.259 3.777 0 1 IHAF C/C=C(/NOCC)[C@@H]1C(=O)C[C@H](c2c(C)cc(C)cc2C)c2cc3c(O)nc(O)nc3nc21 587556564 XNOCIDNGYDQHIM-VFQICJPWSA-N 448.523 3.994 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706073 OPWRXKHCLCUORY-XLFHBGCDSA-N 431.252 3.901 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)N[C@H](C)Cc2cc(Br)c(F)cc21 587773774 JJYFNUXWXBQLBV-XUSGNXJCSA-N 446.320 3.885 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Oc1ccc2c(c1)OCO2 587868082 UNXNJYGVZVSGAX-LLVKDONJSA-N 435.358 3.809 0 1 IHAF O=c1ccc2ccc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)cc2o1 1772652883 ZZINRNYYMBDOTN-UHFFFAOYSA-N 443.341 3.752 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)cc1 2356863999 VKCMCLWMGCACJG-GPXNEJASSA-N 432.568 3.784 0 1 IHAF CCN(CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4057606 UFOYWIYLZHUQFL-RPWUZVMVSA-N 432.568 3.547 0 3 IHAF CCN(CCn1cccn1)C(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1 13594467 MCCIXFFKMCOHCY-UHFFFAOYSA-N 427.936 3.871 0 3 IHAF CC(=O)[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)C(=O)c1cccs1 205860022 XOTXUPCAIZYWQI-LJQANCHMSA-N 446.956 3.629 0 3 IHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCO 4213675 GTRMFBXSGQOHEQ-ROUUACIJSA-N 427.339 3.580 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4274903 MGAVNHXPIKKIOW-BHIFYINESA-N 429.561 3.884 0 1 IHAF CC1=C(C(=O)O)[C@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1 28706715 SUQBZXDKAQOCKW-QFIPXVFZSA-N 433.464 3.714 0 1 IHAF CN(Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCCN1C)[C@H]1CCCc2cccnc21 49071609 IRBOGXGBKXNRNU-LOSJGSFVSA-N 443.595 3.850 0 1 IHAF Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cc(C)c(S(=O)(=O)C(C)C)cc2=O)nc1 71282405 KGYRTIPUVFJHMZ-IBGZPJMESA-N 445.585 3.802 0 1 IHAF COCCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2cccc(C)c2)n1 82147338 WVXSYZDFDLPNTL-UHFFFAOYSA-N 434.540 3.882 0 1 IHAF OC[C@@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877070 XNSBVUHLLQGYEX-NXCFDTQHSA-N 432.543 3.707 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894586 CLVZMKYRVQCIMH-WPFOTENUSA-N 443.503 3.716 0 1 IHAF O=C(NCCF)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3sccc3n2)cc1 101306770 RRNFUKFNHGBQEF-HOTGVXAUSA-N 427.505 3.817 0 1 IHAF Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 114602240 YFKQSGLMKFTUJN-UHFFFAOYSA-N 431.533 3.823 0 1 IHAF CN1C[C@H](N(C)CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1=O 146623885 NBORYJQNLQJLNX-LJQANCHMSA-N 435.597 3.737 0 1 IHAF COc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc2c3c(oc12)CCNC3 147940660 UNNQJRLPNZNLLJ-UHFFFAOYSA-N 427.400 3.819 0 1 IHAF COc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)c1 168763178 ZRNHBQOZQSUWSX-OKZBNKHCSA-N 449.555 3.539 0 1 IHAF CNC(=O)[C@H](CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)N=O 169724758 KVSXZHGSBZYVCZ-VXKWHMMOSA-N 440.544 3.624 0 1 IHAF Cc1ccc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(Cl)cn3)nn(C)c2=O)c(C)n1 218501058 ZKPAXUBDJRFMSV-AEFFLSMTSA-N 425.920 3.635 0 1 IHAF COc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2 219423387 HQMANUYLFYHNCZ-UHFFFAOYSA-N 446.511 3.524 0 1 IHAF Cc1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)s1 221607815 QYGZQJAQOQLFSQ-GOSISDBHSA-N 436.459 3.529 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257545171 SRTGQBIWSBCVSM-LNECXBMZSA-N 448.644 3.735 0 1 IHAF CCCOc1cc2[nH]c(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)nc2cc1Br 586936931 BPBHNCZHNPKKFR-UHFFFAOYSA-N 441.351 3.796 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(Br)cnc2[nH]1 586945932 OMIHRTVFVGOKGG-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cccc(OC)c1OCCN1CCOCC1)CC2=O 587474225 FQUMAYGZFSNEAP-HSZRJFAPSA-N 441.524 3.771 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cnc(C)cn3)c(=O)c3ccccc23)cc1OCC 587670300 UKXVMSRYVZMJNJ-UHFFFAOYSA-N 430.464 3.648 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587740778 FLHPHDMIFIBSJQ-RBZFPXEDSA-N 435.337 3.953 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1cc(Br)cn1 587860733 ADBGQBRYLHGTRV-UHFFFAOYSA-N 429.196 3.877 0 1 IHAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCN(C)CC2)c(C)c1 653738889 JVBRYDUIZXYSDV-UHFFFAOYSA-N 447.539 3.852 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(Cc3ccc(Br)cc3C2)N1 962624229 BHDBLHRHUPJIBH-KDOFPFPSSA-N 442.231 3.941 0 1 IHAF CN1C(=O)CCc2cc([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)ccc21 962921466 HMYRCPQGQDDLHM-DHLKQENFSA-N 444.487 3.782 0 1 IHAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5ccc(O)cc5)ccc34)cc2)CC1 1772590709 QUXAPCIWRCVNCG-UHFFFAOYSA-N 427.508 3.940 0 1 IHAF C[C@H](c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3ccncc3)nc21 1772639745 ONSMCOQYXXRVFK-OAHLLOKOSA-N 433.479 3.841 0 1 IHAF NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccc(F)cc4)CC3)c2)cc1 1857752239 NHIHFAXIWOUOKW-UHFFFAOYSA-N 434.467 3.841 0 1 IHAF Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)c1ccccc1 198919617 UJQOQJBDUPGLEV-GOTSBHOMSA-N 433.552 3.516 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CCOCC1 770927 SUUFPCZXJMZVPV-CTNGQTDRSA-N 432.879 3.828 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4054525 WZTUDQFTFWDBST-ZAOYMGCJSA-N 429.948 3.897 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCCOC 4152858 YRAMXMCIRUOPJM-FYYLOGMGSA-N 426.513 3.729 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215444 PLYNTVHPJLJFPG-PMOQBDJRSA-N 429.561 3.836 0 1 IHAF CC(C)n1cnc2c(NCc3cccc(Br)c3)nc(N3CCC[C@@H]3CO)nc21 13834637 TXTSLHCNXKTEFF-MRXNPFEDSA-N 445.365 3.743 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1N 28703746 BCCAUXVIGOFAIG-UHFFFAOYSA-N 439.512 3.625 0 1 IHAF COc1cccc(CCN2C(=O)C(=O)c3cc(Br)cc(Br)c32)c1 29058094 LRDSNPMBIVFXBL-UHFFFAOYSA-N 439.103 3.992 0 1 IHAF c1ccc(CNCc2ccc(CC3CCNCCc4cccc(n4)CCNCC3)cc2)nc1 34012958 RXEILOHDOXOJEK-UHFFFAOYSA-N 443.639 3.683 0 1 IHAF NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)n(Cc3ccccc3)c21 68246149 UKLLCDRXZJNDSI-UHFFFAOYSA-N 443.532 3.569 0 1 IHAF FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCC5(CCNCC5)CC4)nc32)c1 73280944 SNZAIDBEXYZEAY-UHFFFAOYSA-N 432.450 3.684 0 1 IHAF COc1ccc(CCNc2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)cc1 82125030 JITQJFKRUYIRAS-GOSISDBHSA-N 438.528 3.901 0 1 IHAF Cc1nn(-c2cc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F 103210829 HZJOLMOHMOEZDJ-NXEZZACHSA-N 445.253 3.724 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CC1)NCC2 114978616 GBCFBCLOQGNEOP-JOCHJYFZSA-N 449.016 3.967 0 1 IHAF c1cc(CC2CCOCC2)n2nc(Nc3ccc4c(NC5CCOCC5)n[nH]c4c3)nc2c1 139737242 SHDAHIVOLRESPS-UHFFFAOYSA-N 447.543 3.909 0 1 IHAF in-vitro O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCOc2ccccc2)C1 206884078 SRUUQRIQYDWOFT-UHFFFAOYSA-N 449.334 3.776 0 1 IHAF CC(=O)OCc1ccc([C@@]2(COC(=O)/C=C/c3ccccc3)CO2)c(OC(=O)C(C)C)c1 238756401 XOHGIDHMEGZNFZ-MYHFBWBUSA-N 438.476 3.793 0 1 IHAF COC[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](COC)Cc1cc(OC)c(OC)c(OC)c1 263637513 NNBRZIPUGLSCMF-RTBURBONSA-N 432.513 3.752 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCOC[C@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587439033 SQWCTKLGEUTXGA-MNFWLRKXSA-N 429.513 3.617 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cccc(I)c12 587508447 VZMIUKSRARMWJU-FQEVSTJZSA-N 445.256 3.983 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587515853 WGNZUADAQHJZAJ-UWJYYQICSA-N 442.556 3.663 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587704658 JGWZZIGHEWZCKO-FVMDXXJSSA-N 434.231 3.887 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587763666 LAGGWQMQJALEER-PRWKNARSSA-N 436.325 3.613 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587765655 CUJBYPWDXFZNGZ-YUNKPMOVSA-N 432.293 3.647 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587774451 NTHQPTIKMIFEBP-YLVFBTJISA-N 429.330 3.799 0 1 IHAF Oc1cc(-c2ccc(Cl)cc2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587942052 YSUKZWWNIZNHIF-UHFFFAOYSA-N 432.665 3.947 0 1 IHAF COc1ccc([C@@]2(Cc3ccncc3)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227040 MAISMANWDSSXSO-AOYPEHQESA-N 425.488 3.724 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 2356518135 GWXNHKPESIETNT-CWGFOWDZSA-N 431.661 3.534 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 2356576125 OQTHMXQOIPMBIV-WWVKOPOISA-N 448.644 3.737 0 1 IHAF CCOC(=O)[C@]12CCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)N1CCCC1)C2 95603023 HFHKLZUXRHJWGE-NLFFAJNJSA-N 428.573 3.965 0 3 IHAF COc1ccc(-c2nc(C[S@](=O)CC(=O)N[C@H]3CCCC[C@@H]3C)c(C)o2)cc1OC 15944346 JNMFLVDQBJNKSV-GQYSXLKBSA-N 434.558 3.611 0 1 IHAF COC(=O)c1cc2c(c(C(C)=O)c1C(=O)OC)CC[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 27526094 YNRYRIXWROITAK-VWMXVWASSA-N 430.497 3.646 0 1 IHAF O=C(Nc1cccc(OCCCN2CCOCC2)c1)[C@H](O)CC12CC3CC(CC(C3)C1)C2 40862838 KOLANRYOTHLHJT-LKUXSMQASA-N 442.600 3.694 0 1 IHAF COc1ccc(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1 40914656 YBKRMQXNLAPLJH-IXMGXUHHSA-N 436.382 3.632 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C1CCOCC1 43074037 HRQNZHYSGCIOJM-UHFFFAOYSA-N 427.932 3.668 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3C4=CCC5=CC(=O)[C@@H](O)C[C@]5(C)[C@H]4C[C@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 44359742 QRAOBCVRMVGMTN-QWNORFRRSA-N 442.596 3.784 0 1 IHAF CC(C)C(=O)c1c(O)cc(O)c([C@@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 49600240 HWEJNHCHMKSFET-CQSZACIVSA-N 432.513 3.771 0 1 IHAF biogenic CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2ccccc2)n1 82073826 VOGDFIKHUFSJKJ-UHFFFAOYSA-N 430.618 3.901 0 1 IHAF Nc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1-c1ccc(C(F)(F)F)nc1 95578183 HBUVPJCWKMCZHV-UHFFFAOYSA-N 428.414 3.884 0 1 IHAF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4c(F)cccc4F)c(=O)c23)n1 103294723 LVXUMNKDEBNKLL-UHFFFAOYSA-N 440.406 3.631 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@@H]1CCCN1CC2 113109400 FMUBCVKNNHRYOT-NRFANRHFSA-N 445.498 3.530 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@H]1CCC[C@@H](C2)N1 113222820 DKOBXVCFOQJIJE-OXJNMPFZSA-N 445.498 3.577 0 1 IHAF CC(C)C[C@H]1N[C@@H](C(=O)N(C)C)[C@H](c2ccccc2)[C@@]12C(=O)Nc1cc(Cl)ccc12 135788956 VTKYXKHIEFVJSW-WHLIWEHUSA-N 425.960 3.788 0 1 IHAF O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Br 149960040 TVIVIBSWEOBVBK-CYBMUJFWSA-N 446.227 3.563 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCCO1 169697220 QRDDKCATKOBJNH-QMHWCDLVSA-N 428.573 3.839 0 1 IHAF CCCCc1nc2c(ccc3nc4c(cc32)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)o1 222724799 GMJGHMIKXVVMIQ-VWLOTQADSA-N 445.475 3.563 0 1 IHAF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c(C(=O)C(=O)N3CCOCC3)[nH]c2c1 299860048 GKAWVLDDCYBEKF-UHFFFAOYSA-N 428.872 3.547 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299886139 WRMITBKVIRANBZ-HGFMEPNGSA-N 440.540 3.709 0 1 IHAF O=C(O)c1cccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109508 WSKYJRGLXBZKRT-CQSZACIVSA-N 439.415 3.806 0 1 IHAF CCn1nc(C)c(Br)c1C(=O)c1c(CO)oc2cc(Br)cnc12 587273718 OCNRGUVTRDGCAL-UHFFFAOYSA-N 443.095 3.601 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587415021 XTKKYCQUCXOFMY-JWQCQUIFSA-N 447.443 3.718 0 1 IHAF CCOC(=O)N1CCN([C@@H](C)[C@@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415117 XDCNIAQVYBQFAJ-QMHKHESXSA-N 443.569 3.662 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(C)cc4C(=O)c4cc(OC)cc(O)c41)[C@@H](C2)C3=O 587440218 BGRZBOCMGWSTHR-MRDQGFSESA-N 444.439 3.659 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587791217 JIXMMYHDGXYTBC-CWTRNNRKSA-N 432.330 3.670 0 1 IHAF Oc1cc(-c2ccccc2Cl)c(O)n1-c1nn(-c2ncccn2)cc1Br 587940270 NWFZPFLQQOULNJ-UHFFFAOYSA-N 432.665 3.947 0 1 IHAF COC(=O)c1c([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c2ccccc2n1C 962632791 JIRUYEBRTWYZMX-ACJLOTCBSA-N 448.397 3.552 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H]4C[C@@H]4c4ccccc4)c(F)c3)n2)cn1 1772599662 WZUCQWKIQUXEIO-QUCCMNQESA-N 428.471 3.551 0 1 IHAF O=C(NCc1ccccc1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1772616520 OLMZMVBAMIJBBW-HXUWFJFHSA-N 436.895 3.635 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1 1857629668 DCFONMJBJPKCTL-NRFANRHFSA-N 449.986 3.953 0 1 IHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@@H]1O 2356599404 XHODRTXQJFAAJR-DHLKQENFSA-N 429.557 3.868 0 1 IHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@@H](O)C[C@H](O)C=CC=CC=C1 2356788102 BWQFCFMXHXVEMY-QEGGNFSNSA-N 439.596 3.988 0 1 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C 61959569 RJPZXNCZLFGYTO-WEGMGINNSA-N 440.883 3.810 0 3 IHAF Cc1cc(C)c2c(c1)[nH]c1nnc(SCC(=O)N3CCN(c4ccccc4)CC3)nc12 2479473 DWCLPGHVPNLENC-UHFFFAOYSA-N 432.553 3.564 0 1 IHAF CCOC(=O)[C@@H](C)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1 6547554 AWFNZUAPWLOALW-CQSZACIVSA-N 426.538 3.771 0 1 IHAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@H]1CN(C)CCO1 8662774 PKMKYIJSZRWDDY-CQSZACIVSA-N 432.883 3.884 0 1 IHAF COc1cc(Nc2nc(-c3ccccc3)nc(N3CCC[C@@H]3CO)n2)ccc1-c1cnco1 13445164 ZHXRMERHYGVZEB-GOSISDBHSA-N 444.495 3.907 0 1 IHAF CCCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)CNC(C)(C)C 25978745 JQKOBLCEKYXRTO-INIZCTEOSA-N 434.558 3.695 0 1 IHAF CCCc1nc(C)n2c(O)nnc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26399651 SJEDGFOTNWYBLX-UHFFFAOYSA-N 426.484 3.529 0 1 IHAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(N)=O 34800007 SAERMKUGKADQHG-KRWDZBQOSA-N 429.883 3.624 0 1 IHAF CS(=O)(=O)c1ccc(N2CCC(C3CCN(c4ncc(Cl)cn4)CC3)CC2)cc1 71341739 PYPROMLQJSTKNW-UHFFFAOYSA-N 434.993 3.667 0 1 IHAF Cc1ccc2c(OC3CCN(CC(=O)c4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1 84811006 NOWZJRBCCAIPBK-UHFFFAOYSA-N 431.492 3.600 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccc(F)cc2c2cc(F)ccc21)c1ccccc1 149367442 YVTDAPGSDRYEPM-GOSISDBHSA-N 430.476 3.900 0 1 IHAF O=C(C[C@@H]1C/C=C\CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F 169295133 GELMVQBWAPVGHJ-KBHBNQIUSA-N 440.462 3.592 0 1 IHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCCCC1=O 169699360 ZLUAQKDSYVMGCQ-UHFFFAOYSA-N 446.483 3.563 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(C)(C)O)c3Cl)C2)cc1 169709868 SRFZCQWZYGAKHL-HNAYVOBHSA-N 447.963 3.740 0 1 IHAF O=C1c2nnc(-c3cnccn3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219206644 XYPCVHMKNGFHKW-OAHLLOKOSA-N 448.836 3.842 0 1 IHAF c1cncc(-c2c(COc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)c1 222991945 DFEGCLOONZTGRR-UHFFFAOYSA-N 438.491 3.755 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@](O)(CO)CO2 257470149 LAJZFNUUUUJYJR-YONWOKETSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(Br)nc2[nH]1 586985670 YQUIULPHPUNYPM-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(Cl)ncnc4[nH]3)ccc2s1 587035780 ZXUHIVDPRIDYOH-UHFFFAOYSA-N 445.888 3.553 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 587142163 LRRXASOUAWMNFV-UHFFFAOYSA-N 438.200 3.798 0 1 IHAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(O)c1 587240304 IHVOOTQBQQRUDI-UHFFFAOYSA-N 437.477 3.672 0 1 IHAF CCOC(=O)c1ncn(C[C@@]2(c3cccc(Cl)c3)CC(=O)c3cc(C)cc(N)c3O2)n1 587378779 PSQROXSCWPFGEK-JOCHJYFZSA-N 440.887 3.560 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(N4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587414116 SKCKFXROYRJWIB-AOMKIAJQSA-N 444.325 3.957 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCCN4CCOCC4)c(Cl)c1)[C@@H](C2)C3=O 587422282 XZLUWQZNYZBXES-SBUREZEXSA-N 429.900 3.548 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572316 RUSRNMLLAIVDAY-HYBUGGRVSA-N 436.391 3.521 0 1 IHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596656 SHIBHKXDFXQKAX-BVAGGSTKSA-N 447.487 3.936 0 1 IHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596658 SHIBHKXDFXQKAX-JYFHCDHNSA-N 447.487 3.936 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587798566 OYMXIBRJJBOUBA-LRTDBIEQSA-N 434.305 3.888 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccccc5Cl)CC4)cn3)nccc12 653735568 QDNXWZJEOBANTA-UHFFFAOYSA-N 434.931 3.992 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccc(OCCn3ccnc3)cc2)N1 962974806 WWNMHLNHTNWXFK-FXAWDEMLSA-N 433.842 3.582 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2cc(C)ccc2C)NCCc2cnc3c(OC)cccc3c21 963050784 DBBZQCMZEYTTON-AREMUKBSSA-N 432.520 3.772 0 1 IHAF COc1cc([C@H]2Oc3ccccc3[C@@]3(NCCc4c(C)ccnc43)C2=O)cc(OC)c1OC 963070914 HXQSWDPGCKWHIG-GJZUVCINSA-N 446.503 3.508 0 1 IHAF O=C(O)c1cccc2c1CCN[C@]2(c1ccc(I)cc1)C(F)(F)F 963129471 FJCQCYPVQQDHDC-INIZCTEOSA-N 447.194 3.941 0 1 IHAF COc1ccc(-c2cn3cc(C4=CCN(C(=O)c5cocn5)CC4)ccc3n2)cc1OC 1857554141 KRWGDWIQVHTHED-UHFFFAOYSA-N 430.464 3.936 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356306570 OFKLEHJOJSBRRY-ARNLJNQMSA-N 437.490 3.856 0 1 IHAF CCCC[C@H](CC)CNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc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c2ccccc2)=C1O)c1ccccc1 2356832575 IBSRGCBHIASQMQ-SFHVURJKSA-N 435.476 3.628 0 1 IHAF COc1ccccc1[C@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2131194 ZQOBPOOBQSKWPS-NIYFSFCBSA-N 431.536 3.864 0 1 IHAF biogenic O=C1C=CC(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28227430 UTLXKNPZMDTLTL-UHFFFAOYSA-N 435.355 3.905 0 1 IHAF N=C(N)COc1ccc(Cl)cc1-c1c(CCO)c(=O)[nH]c2ccc(C(F)(F)F)cc12 28523684 RXDYLSUWVSHLFX-UHFFFAOYSA-N 439.821 3.717 0 1 IHAF CCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349105 CUPOAFCUPQVFSP-UHFFFAOYSA-N 425.558 3.666 0 1 IHAF CCCn1c(=O)c2[nH]c(-c3cnn(-c4ccccc4)c3C(F)(F)F)nc2n(CCC)c1=O 40566732 YKZVIXPNAYQEFB-UHFFFAOYSA-N 446.433 3.578 0 1 IHAF OC12C[C@H]3C[C@H](C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2 101139426 URFXBQPKXUWFFL-USYNBTAQSA-N 426.483 3.706 0 1 IHAF COc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)cc1C 116675721 QMUIYMVMIQWSKU-UHFFFAOYSA-N 437.500 3.601 0 1 IHAF C[C@@]1(C(F)F)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2ccccc2O1 143511218 ZNTQFASQXCHCRV-VGSWGCGISA-N 446.454 3.696 0 1 IHAF Cc1c[nH]c2ncnc(N3CCC(C)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12 147985412 NDUMDYQFHRPXEL-UHFFFAOYSA-N 436.516 3.572 0 1 IHAF O=C(NCCn1cc(Cc2c(Br)[nH]c3ccccc23)nn1)c1ccccc1F 169328202 VFIVWSJXCUWHMX-UHFFFAOYSA-N 442.292 3.682 0 1 IHAF c1cc2c3cnc(Nc4ccc(NC[C@H]5CCNC5)nn4)nc3n(C3CCCC3)c2cn1 169706681 KRDTUJDAEVGZCU-HNNXBMFYSA-N 429.532 3.650 0 1 IHAF Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncc(-c4cnc(N)nc4)cn3)c2F)cn1 224557489 LABLZPXVELHRFG-UHFFFAOYSA-N 430.447 3.754 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 261130087 KZGFFOLRMVIQPW-QDQHVZQESA-N 430.552 3.954 0 1 IHAF CCCN(C)c1ncc(Cl)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261150470 OUHJJVJHWPFGSQ-HNAYVOBHSA-N 431.968 3.831 0 1 IHAF Cc1ccccc1NC[C@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 299830162 NKGDXZROSYITLZ-DEURFPFKSA-N 439.596 3.756 0 1 IHAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2N1 587123511 IVVLRHWTBKFAJD-ZWNOBZJWSA-N 444.421 3.793 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1OCC1OCCO1)O2 587375139 CJFPJETUDRDKLZ-GOSISDBHSA-N 434.286 3.798 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cn(CC)nc3C)c(=O)c3ccccc23)c(O)c1 587667181 IESVOUHRRYNAJY-UHFFFAOYSA-N 445.523 3.829 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587733768 OPNMSUOIQSJDDB-GIPWTMENSA-N 448.267 3.931 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587759625 HGVULQRQSRGXMQ-SRVWHDFXSA-N 447.348 3.924 0 1 IHAF CC(C)CCOC(=O)C[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151266 STFNEBJGCLIRHI-VLIAUNLRSA-N 426.535 3.584 0 1 IHAF COc1ccc(-c2cc3c(cc2[C@@H]2N[C@H](C(=O)O)Cc4cc(C)c(O)cc42)OCO3)cc1 963505551 BZICGISLNRBYFN-GBXCKJPGSA-N 433.460 3.793 0 1 IHAF CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1 1772589851 WBIHUNSWBFRVNN-UHFFFAOYSA-N 427.269 3.685 0 1 IHAF C[C@H]1Cc2ccccc2N1C(=O)CSc1nnc(NC(=O)Cc2cccs2)s1 4374433 PSLMFSOEBNFDQW-LBPRGKRZSA-N 430.580 3.851 0 3 IHAF aggregator COc1cccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1 61947370 BAQORPODJXBEJX-UHFFFAOYSA-N 429.338 3.808 0 3 IHAF COc1cc(C(=O)N[C@H]2CCCCN(Cc3cccc(Cl)c3)C2=O)cc(OC)c1OC 199359105 PMEDNMXWADVVPE-SFHVURJKSA-N 446.931 3.677 0 3 IHAF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(NN)c1 13444883 IQZSVOPRBMRTTA-KGENOOAVSA-N 440.500 3.626 0 1 IHAF CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1-c1ccncc1 13605938 KLOCPUZHEPNQJA-UHFFFAOYSA-N 434.496 3.668 0 1 IHAF CN(C)CCOC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13780621 LLIUJEHOUCQWGP-VQHAAJCYSA-N 433.633 3.782 0 1 IHAF CCCCOCCCNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 15959187 PSYTVKXXXFABSL-VWNXMTODSA-N 431.536 3.961 0 1 IHAF biogenic Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)Nc1nccs1)C2 25206271 IUUFXUBBKXIUHU-IEBWSBKVSA-N 443.613 3.851 0 1 IHAF biogenic CC(C)n1cnc2c(NCc3cccc(Br)c3)nc(N3CCC[C@H]3CO)nc21 27407230 TXTSLHCNXKTEFF-INIZCTEOSA-N 445.365 3.743 0 1 IHAF CC(C)c1ccc(SCC(=O)N2CCOC[C@@H]2C(=O)OCCCc2cccnc2)cc1 28863768 OEKIMMDQGPSODM-JOCHJYFZSA-N 442.581 3.701 0 1 IHAF O=C([C@H]1CNCCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 29125341 VFHXHWPVNXOJOY-HSZRJFAPSA-N 434.515 3.577 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2=O)c1 42990160 KXJLIMPMNVLTRH-UHFFFAOYSA-N 447.413 3.688 0 1 IHAF CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1 95597657 TUXABCWABVBVOV-OAQYLSRUSA-N 448.475 3.968 0 1 IHAF Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1 96273682 GYRGLLYUHKTDTO-UHFFFAOYSA-N 440.463 3.683 0 1 IHAF CN1[C@H]2Cc3cnc4c(-c5ccc(Cl)c(O)c5)c(-c5ccncc5)nn4c3[C@H]1C[C@H]2CO 169303096 XWTXPJAFVMVCOJ-YTQUADARSA-N 447.926 3.727 0 1 IHAF CCNC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709680 APVBTZHBHXQEEV-HNAYVOBHSA-N 434.487 3.763 0 1 IHAF Cc1ccc(-n2nc(C3CCNCC3)cc2NC(=O)c2cnn3cccnc23)c(Cl)c1 204754944 FVYNCTXABBTVQN-UHFFFAOYSA-N 435.919 3.596 0 1 IHAF CC(C)N1CCC([S@](=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1 223611422 UGJZPSBSNHEFMR-SSEXGKCCSA-N 425.554 3.738 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC4CCCC4)c3F)C2)cc1 261129687 KWEVMMOILXXOQZ-MGPUTAFESA-N 428.508 3.792 0 1 IHAF CS(=O)(=O)/C=C/c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586923782 VPLHDQHLONDUHV-BQYQJAHWSA-N 427.379 3.988 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Cl)c(C)c3[nH]2)C(C)C)cc1 586933890 ZEQGMAPOJLAHOK-IBGZPJMESA-N 448.976 3.836 0 1 IHAF Ic1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1 586966337 BSJFTCYIMYHFMF-UHFFFAOYSA-N 435.250 3.905 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586177 JDCLKWJXXIXBNG-SMTRDTIPSA-N 431.444 3.770 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589476 WYMPFPHAJLZXCM-QBFCQJJASA-N 431.444 3.688 0 1 IHAF CCOc1c(Br)cc(C(=O)n2ncc3ccc(Cl)cc3c2=O)cc1OC 587651230 OWQAJNGZINEKND-UHFFFAOYSA-N 437.677 3.908 0 1 IHAF Cc1[nH]nc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c1Br 587654759 ZGQOOCPAUYSPOV-UHFFFAOYSA-N 445.223 3.824 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3ncc(Br)cc3F)N12 962644357 QSUQHXZJVDKKOE-YLJYHZDGSA-N 430.277 3.719 0 1 IHAF O=C(Nc1ccccc1)N1CCc2c(cnn2Cc2cn(-c3ccccc3Cl)nn2)C1 1857636055 ORHYPHZQTFAXQW-UHFFFAOYSA-N 433.903 3.756 0 1 IHAF Cc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3cccs3)n2)cc1 2356809089 ANHXVWBPZGYADD-HNBVOPMISA-N 438.509 3.709 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207621 SMKAILQYTWOQQL-MXKPZRPRSA-N 428.916 3.860 0 1 IHAF COc1cc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc(OC)c1 13732865 XBKMGYLXZQJCAF-QHCPKHFHSA-N 444.491 3.665 0 1 IHAF COc1cc([C@@H](c2sc3nc(C)nn3c2O)N2C[C@H](C)C[C@@H](C)C2)cc(OC)c1OC 23157998 IAPCCGCKECZCOG-VFVRVIDISA-N 446.573 3.898 0 1 IHAF COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)[C@@H]2O)cc1OCCN1CCC(C)CC1 28818848 AKJANOFIDXVZOZ-SANMLTNESA-N 449.551 3.949 0 1 IHAF OC[C@H]1O[C@@H](Cc2ccccc2)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 40567111 ZSZBXGBFMVFHDH-XQDVFQCSSA-N 434.532 3.521 0 1 IHAF COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(OC)c1 66136259 HEBJWNVCPHWVAO-UHFFFAOYSA-N 446.459 3.985 0 1 IHAF CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1 66251800 XJXZIBHKBKXCGX-GOSISDBHSA-N 435.499 3.698 0 1 IHAF CNCCNc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(Cl)cc23)cc1 103135351 OXOBOADHCBWLBG-UHFFFAOYSA-N 426.904 3.741 0 1 IHAF CC(C)C[C@H]1C(=O)N[C@@H](c2nccs2)CN1C(=O)c1cc(-c2ccc(F)cc2)on1 103264340 GMZNGXBPNDZJTP-SJORKVTESA-N 428.489 3.665 0 1 IHAF CNC(=O)c1cccc(Nc2nc(N3CC(Oc4ccc(Cl)cc4F)C3)ncc2F)c1 118577215 BQGWSDORRRRCOV-UHFFFAOYSA-N 445.857 3.779 0 1 IHAF CCCS(=O)(=O)Nc1ccc(Cl)c(N(C)c2ccc3ncn(C)c(=O)c3c2)c1F 143519068 XEUDESATLDVKQV-UHFFFAOYSA-N 438.912 3.646 0 1 IHAF Cc1cccc(-c2c(F)cccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 167195906 GQCLAXZEWLTICB-OALUTQOASA-N 431.515 3.811 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@@H](N)c3ccc(Cl)cc3)c2)c2cncnc21 169707893 XZORSGOIBOSFAY-FQEVSTJZSA-N 448.914 3.930 0 1 IHAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC21CCc2ccccc2CC1 201271526 RPMOWVGUFCVRCE-MUUNZHRXSA-N 448.526 3.917 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(-n2cccn2)cc1 205731153 UFJSOAKHZXFDCG-UHFFFAOYSA-N 439.522 3.660 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1Cl)N1[C@H]2CC[C@@H]1c1nnc(-c3ncccn3)n1C2 226087983 UHVGGRPPRZVREM-GXFFZTMASA-N 434.809 3.767 0 1 IHAF O=S(=O)(NCCc1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1)c1ccc(Cl)nc1 586942628 OGHRQAKUGWEHLD-UHFFFAOYSA-N 439.246 3.805 0 1 IHAF O=C1COc2cc3[nH]c([C@@H](c4ccc(Br)cc4)N4CCCC4)nc3cc2N1 586984379 KNAGGBINQFOIDO-LJQANCHMSA-N 427.302 3.842 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2nc(Cl)c[nH]c-2n1 587108501 SHNIZAJBXLNBKV-JTQLQIEISA-N 431.827 3.503 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(N)c(N)cc2[nH]1 587141282 NUWJFZYQOULUPQ-QGZVFWFLSA-N 425.917 3.586 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3cc(-c4ccc(F)c(F)c4)nn3C)nc2c1 587148720 KRKWCXRQLIJIFN-UHFFFAOYSA-N 445.495 3.987 0 1 IHAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(I)c1O 587386114 IDZLWXHWQPIBAD-OAHLLOKOSA-N 439.249 3.993 0 1 IHAF O=C(c1nn(-c2ccccc2)cc1O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660145 CNEBFRQFDSVEKQ-UHFFFAOYSA-N 426.407 3.782 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587764641 AMRXGBVSJGBWIT-GTJPDFRWSA-N 447.304 3.577 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587796381 KDLXNMDPOXPWLX-YUNKPMOVSA-N 444.341 3.716 0 1 IHAF CN(C)C(=O)COc1cccc([C@]2(C)c3cccc(F)c3CCN2[C@@H]2CCSC2)c1 962700865 LEPZGURKCMUBCK-HOYKHHGWSA-N 428.573 3.920 0 1 IHAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)s1 963223518 BFTQRUJQVXDTHH-UZLBHIALSA-N 434.439 3.969 0 1 IHAF C[C@H](NC(=O)CO)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](F)C2)cc1 1772646393 IGBRINDNTQJBFY-VQPPSCEASA-N 448.485 3.917 0 1 IHAF COc1ccc(Oc2ccc([C@H](C(C)C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857610720 HSNIKRVHDBOQQG-FQEVSTJZSA-N 445.527 3.831 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C(=O)[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356561807 GYOAEYHRXHQMSN-DVJLXRIVSA-N 444.612 3.864 0 1 IHAF COCCCN(C(=O)NCCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491928 LUPBNJYMPVXSLQ-OAQYLSRUSA-N 439.556 3.679 0 1 IHAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207620 SMKAILQYTWOQQL-BAYUQKDNSA-N 428.916 3.860 0 1 IHAF CCCN(CCCCNC(=O)c1ccccc1OC)[C@H]1COc2cccc(OC)c2C1 13737113 CZSCSNOFEQMOLJ-LJQANCHMSA-N 426.557 3.930 0 1 IHAF CC(C)c1cc(S(=O)(=O)NCCc2ccc(OCC(=O)O)cc2)c2cccccc1-2 13826232 OZVBLKWGJIVCIW-UHFFFAOYSA-N 427.522 3.899 0 1 IHAF C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2cccc(OC(F)(F)F)c2)CC1 22941450 IXMZAEHXCUOHCK-QGZVFWFLSA-N 433.474 3.681 0 1 IHAF O=C(c1ccc(F)nc1)N1CCC[C@H]1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 43200503 XXGADWBTSMHVDF-INIZCTEOSA-N 432.463 3.585 0 1 IHAF in-vitro O=C1N[C@@H](COC(=O)c2cccc3ccccc23)CNc2cn(CCc3ccccc3)nc21 45259609 CLKKIECEPPDSIZ-HXUWFJFHSA-N 440.503 3.660 0 1 IHAF CC(=O)C1=NN(c2cc(F)ccc2F)C[C@]1(CCCN1C[C@@H]2C[C@H]1CO2)c1ccccc1 62154029 KHPQKCOBXXAGOC-STWLZBDKSA-N 439.506 3.921 0 1 IHAF CN(C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66058940 PXMQEGMGWBPMEL-KPTPBVCVSA-N 444.660 3.572 0 1 IHAF O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccccc2Br)CC1 73221555 AYYMDHDNBIFQAU-UHFFFAOYSA-N 443.407 3.689 0 1 IHAF O=C(N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCC[C@H](O)C1 73277479 WVPBYOYZSBHJLJ-LPHOPBHVSA-N 436.339 3.755 0 1 IHAF COCCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccccc2F)n1 82159614 BUCPEJMBZYBFDJ-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF COc1cc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82166918 LBYSMNPZKUNTHZ-HNNXBMFYSA-N 426.473 3.724 0 1 IHAF COCCNc1ncc(-c2nc(C)c(C)s2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82167311 CAUJUKMTDQNKAS-UHFFFAOYSA-N 430.530 3.968 0 1 IHAF CC(=O)NCCn1c(-c2ccsc2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181234 WAGMESWVOQHRQH-UHFFFAOYSA-N 426.933 3.956 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95893607 TVSXNKJDWDVDIL-RJGXRXQPSA-N 434.442 3.594 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(COC2)C1 96935091 BRHYQUCKSLQDHX-UHFFFAOYSA-N 444.894 3.886 0 1 IHAF Cc1ccccc1-n1c(O)nnc1-c1cc(C(=O)N(C)Cc2cccs2)c(O)cc1O 114307657 VAHNSEIURMSJCK-UHFFFAOYSA-N 436.493 3.693 0 1 IHAF CN(C)C(=O)c1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1 114773175 MQEXLVJBIGJVMW-UHFFFAOYSA-N 443.507 3.947 0 1 IHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)CC1 144503780 ZGTXKDRQZHGJAA-UHFFFAOYSA-N 432.500 3.641 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 195088742 ZPTFWAOJOHQVHT-MZLICYQSSA-N 447.560 3.806 0 1 IHAF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3ccc(-n4cnnn4)cc3[nH]1)N2 587032647 VBDOZBRKMWNOEM-URXIRXLPSA-N 438.542 3.666 0 1 IHAF CCN1C(=O)[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(C)cc(Br)c21 587417884 QGLATKSAHRONMK-SPLOXXLWSA-N 428.282 3.776 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(C1CN(C(=O)OC(C)(C)C)C1)CC2=O 587477340 QOKVHNIDYOEVAL-XMMPIXPASA-N 447.528 3.869 0 1 IHAF CCOC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606475 DCYYUNGERLAYHO-RCZVLFRGSA-N 448.427 3.931 0 1 IHAF Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)nc(N2CCCCC2)n1 962699322 IOOLZIAZQGHNHH-ROUUACIJSA-N 438.425 3.622 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1cnc2ccc(Cl)cn12 963143267 LLAJAVZNKDGVPF-SWLSCSKDSA-N 434.905 3.780 0 1 IHAF CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772624171 VYILDSBIIJENBI-XAUMDUMWSA-N 431.483 3.623 0 1 IHAF COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(C)cc2)c1 1857616882 DJYQRCLAJQWRPF-UHFFFAOYSA-N 436.537 3.953 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccccc1)C2 1857764147 GVUBAQIBSDRDPZ-FQEVSTJZSA-N 435.476 3.783 0 1 IHAF COc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)cc1 1911582434 JJKRSPZQJWOKSJ-UHFFFAOYSA-N 425.924 3.773 0 1 IHAF C[C@H]1CO[C@@]2(O[C@H]3[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2[C@H]3O)[C@H](O)C1 2356674849 WQAUECQWLVXHPS-LPAJXAQDSA-N 446.628 3.656 0 1 IHAF CCNC(=O)CCCC=CC[C@@H]1[C@H](O)C[C@H](F)[C@@H]1C=C[C@@H](O)C1Cc2ccccc2C1 2356711755 VABRORXFVJOSHQ-ZLOLNMDISA-N 429.576 3.906 0 1 IHAF O=C1[C@H]2C[C@@H](CN2C(=O)COc2ccccc2)Oc2ccccc2N1Cc1ccccc1 2356760031 UXIABOWXNQGFTB-JTHBVZDNSA-N 428.488 3.661 0 1 IHAF Cc1ccc(-n2ncc(C(=O)N3CCCC[C@@H]3CCO)c2NC(=O)c2ccco2)cc1C 644275 VJVOKDNRQRGQLM-GOSISDBHSA-N 436.512 3.712 0 1 IHAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N(C)C 770210 NGDPGPJIOFGASR-AZUAARDMSA-N 446.345 3.704 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](C)CN(C)C)c1 4152353 SAEMMZLCFRKKHF-YJGRUCBDSA-N 439.556 3.642 0 1 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c(OC)c1 4296211 QWRJNKDUXJPMIS-QQKQFIJSSA-N 446.503 3.645 0 1 IHAF O=C(/C=C/c1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11785506 XUQNMOFGFCJAIO-UWHSVAFCSA-N 429.564 3.677 0 1 IHAF O=C(N[C@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1 13601715 BREILUJQHRSCPS-JOCHJYFZSA-N 430.414 3.992 0 1 IHAF COc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c(C)c1 13831761 NBLFFXFEDJPSQM-QHCPKHFHSA-N 432.476 3.657 0 1 IHAF c1ccc2c(c1)OCCc1c-2n(CCc2nnnn2CCN2CCCCC2)c2ccccc12 40413231 FWCCYKPWEXQGON-UHFFFAOYSA-N 442.567 3.958 0 1 IHAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)[C@@H]2c1ccc(F)cc1)C(=O)OC 58506610 BVNMUWNXRBKUDC-DZFGPLHGSA-N 433.568 3.970 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 72118386 VLCOKXVNUTXHPV-JWQCQUIFSA-N 445.544 3.864 0 1 IHAF COC(=O)/C=C/c1oc2c(O)c(OC)ccc2c1C(=O)c1cc(OC)c(OC)c(OC)c1 72181096 JCGSYRJDXGAGNI-CMDGGOBGSA-N 442.420 3.590 0 1 IHAF COc1ccc(S(=O)(=O)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1 73371276 YTCCLOJYAQEGRD-UHFFFAOYSA-N 440.908 3.940 0 1 IHAF CCCCN(CC)c1nc(NCCCN2CCCC2=O)nc(Oc2ccc(OC)cc2)n1 82066947 JMNYHHQEAVSVEP-UHFFFAOYSA-N 442.564 3.723 0 1 IHAF COc1cc(-c2cn([C@H]3CCCCN(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1 84634935 IFXCFKZPZFFEKN-SFHVURJKSA-N 448.449 3.564 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95730528 BFKPGMXAQGECHU-NDFOOXLDSA-N 441.547 3.606 0 1 IHAF CC(C)NC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@H]21 95894454 PGMXGHHCZRPTKT-AQNXPRMDSA-N 428.920 3.639 0 1 IHAF Cc1c(Cc2ccncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O 96173328 KYUFJYQBFIKRME-UHFFFAOYSA-N 438.480 3.992 0 1 IHAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2ccccn2)c1 103271395 AUQNPXZUODJNHQ-UHFFFAOYSA-N 439.475 3.533 0 1 IHAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103541519 IPAOSRZLXCPVNC-BGCJASCVSA-N 436.548 3.708 0 1 IHAF biogenic,in-vitro O=C(Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O)Nc1cccc(F)c1Cl 115478765 CRHQLGHPEWNKIT-VIFPVBQESA-N 448.303 3.618 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(Oc2cccc3c2C(=O)CC3)n1 145999767 WJRKFJWUSHWDSQ-UHFFFAOYSA-N 445.523 3.902 0 1 IHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)cc1 586944445 RAAUBLDOJCMEMA-UHFFFAOYSA-N 441.534 3.584 0 1 IHAF COC(=O)c1cc2[nH]c([C@@H](N)Cc3c[nH]c4cc(Br)ccc34)nc2cc1OC 587002264 YFAIOAAKQGIBON-AWEZNQCLSA-N 443.301 3.844 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350105 JXFNZEHJFGYCPB-DHLKQENFSA-N 434.419 3.918 0 1 IHAF COc1cc2c3c(c1)O[C@](/C=C\N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)[C@@H](C2)C3=O 587419347 BYJBHLIKNFTDRV-VTLLWBLUSA-N 448.441 3.698 0 1 IHAF COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587447753 FIHJXTLRQBREAD-ORAYPTAESA-N 427.305 3.690 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707831 XGJGOMOGIRHUST-XTZNXHDOSA-N 427.701 3.978 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccccc2NC=O)N1 587741131 GAVKHGQNUFWOSC-YUNKPMOVSA-N 435.293 3.799 0 1 IHAF Fc1ccc(CN2CCc3nc(-c4ccccn4)nc(NCCN4CCCC4)c3C2)cc1 653845341 QGHQEDGPUQFLSH-UHFFFAOYSA-N 432.547 3.744 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2ccc(Cl)cc2-n2cncn2)N1 962709532 QWHHCLVILZGBLN-RDJZCZTQSA-N 440.784 3.767 0 1 IHAF COc1ccc2c(c1)C[C@]1(CO2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184516 PKLRLZCRCRTVNM-AUUYWEPGSA-N 427.806 3.797 0 1 IHAF CN1C(=O)S/C(=C\c2cc(OCc3ccnc(O)c3)c(O)cc2Br)C1=O 1857592676 XNOALLPSPKFSBN-NSIKDUERSA-N 437.271 3.500 0 1 IHAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288339 AZIWMBCRDLDMDT-WCIQWLHISA-N 437.506 3.699 0 1 IHAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4C5=C([C@H](O)[C@@H]4[C@@H]3CN2C1)[C@]1(C)CC[C@H](O)C[C@H]1CC5 2356620781 FDIPAIOIWFYCSP-AKJBRUPUSA-N 429.645 3.598 0 1 IHAF C[C@@H]1C[C@H](O)C[C@H](O)CCCCCCCCCCCC[C@H](O)C[C@H](O)C=CC(=O)O1 2356875581 ZRNPXUOBYDVONQ-KCSJKLDESA-N 428.610 3.783 0 1 IHAF COc1ccc(CCCNC(=O)[C@@H]2Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61902662 JDRKNLDSSDWHTF-QHCPKHFHSA-N 432.476 3.538 0 3 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040725 FJLGYPLAODXTSV-LRQRDZAKSA-N 433.911 3.524 0 1 IHAF CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@@H](O)CC(=O)O 26183512 LKXLPBCYQGOVBH-VIBWXPCQSA-N 439.487 3.797 0 1 IHAF CNC(=O)c1ccc(NS(C)(=O)=O)c(C)c1N(Cc1ccccc1)Cc1ccccc1 26289611 ITZQFAJJAIZIOH-UHFFFAOYSA-N 437.565 3.933 0 1 IHAF CCO/C(O)=C1\C(COCCNC)=NC(C)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl 29461867 YAYAAECHURSZJR-AZZGVMCLSA-N 440.899 3.506 0 1 IHAF COc1ccc(CCNc2nc(N3CCCC3)nc3cc(OC)c(OC)cc23)cc1OC 82127600 GMPVVPZCBINYRH-UHFFFAOYSA-N 438.528 3.919 0 1 IHAF COc1ccc2c(c1)[C@@H](NC(=O)C(F)(F)F)C[C@@H](O)c1cc(OC)c(OC)c(OC)c1-2 84615819 XBIHDRYIUHKZRP-LSDHHAIUSA-N 441.402 3.545 0 1 IHAF CCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O 84616714 VWCYVYNQGITEGA-UHFFFAOYSA-N 441.366 3.881 0 1 IHAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccc(F)cc1 95893634 LBPYDPAJVXXFQE-JBRSBNLGSA-N 445.494 3.776 0 1 IHAF CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CN)c5)cc34)cn2)CC1 96274046 YTNYGYHAAUCRGR-UHFFFAOYSA-N 430.512 3.583 0 1 IHAF CCN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(C(F)(F)F)c3)C(=O)c3cn(C)cn3)C[C@H]2C1 101322141 JQEUMGMNJYJROS-BJWYYQGGSA-N 438.469 3.951 0 1 IHAF [O-][n+]1cc(OCCc2ccc(F)c(F)c2)n2c(-c3ccc(OC(F)F)cc3)nnc2c1 103302945 CUNPWKYJVCNHNZ-UHFFFAOYSA-N 434.349 3.531 0 1 IHAF O=C(Nc1ncccc1-c1ccc2c3[nH]ncc3c(=O)n(CC(F)(F)F)c2c1)C1CC1 220101249 KLQAPOOTINCIHM-UHFFFAOYSA-N 427.386 3.851 0 1 IHAF N[C@H](Cc1nc2cc(I)cnc2[nH]1)c1ccc(Br)cc1 586997691 QOQOJNGXNDEILU-LLVKDONJSA-N 443.086 3.568 0 1 IHAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515932 XWKIWWDEBKGDHS-WNCULLNHSA-N 447.531 3.881 0 1 IHAF CC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2)CC1 587593540 KDWUUQQBRIKNEC-OZXSUGGESA-N 444.487 3.764 0 1 IHAF C/C=C/C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745469 FSCKNJANMHELFM-VKTSWWHRSA-N 437.353 3.873 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587756156 QCGCLRNOESWOTQ-WYRIXSBYSA-N 436.281 3.958 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759767 VMDFDSCXYRVPBU-GTJPDFRWSA-N 446.320 3.816 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nnc(N)s2)(C2CC2)N1 587852769 IRRNZBHKIRPOMI-PWJLMRLQSA-N 429.384 3.954 0 1 IHAF C[C@@]1(Nc2ncc(C(F)(F)F)cn2)CCC[C@H]1NC(=O)c1ncccc1-c1ncccn1 1772590140 UGCBWTSZNUXSMP-FOIQADDNSA-N 443.433 3.501 0 1 IHAF CC(C)N1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1 12612022 JKTWBYMYMFZEQY-UHFFFAOYSA-N 435.612 3.939 0 3 IHAF CN(C)C(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1F 770070 PCIZLGJFKHFPHW-PKOBYXMFSA-N 434.309 3.834 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4cccc(C)c4)CC3)c2c1 45227339 YADWNRMKKVVZBU-MDRWGITRSA-N 445.563 3.879 0 1 IHAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NC[C@H](C)c3ccccc3)ncnc21 82187861 GPHWBVMUKUPRPD-INIZCTEOSA-N 430.512 3.551 0 1 IHAF CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2F)s1 95604947 MCFCYLCLAYXQIZ-UHFFFAOYSA-N 441.536 3.501 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95877049 RPTGGNGSRVNLFR-DSITVLBTSA-N 434.584 3.625 0 1 IHAF CN1C=CCC(C(=O)NCCc2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2)=C1 100049269 DHLMADRPASTSDQ-UHFFFAOYSA-N 442.556 3.981 0 1 IHAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCCN(CCc3ccccc3)C2)C1=O 101010441 BTHAUVMXXHPFKU-PZJWPPBQSA-N 434.536 3.698 0 1 IHAF CN1[C@H]2CC[C@@H]1c1c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113218703 MOSVKKKFWWALMP-GHTZIAJQSA-N 426.520 3.995 0 1 IHAF CCOc1ccccc1N1CCCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1 113401739 LVVVBEVBRWMYII-UHFFFAOYSA-N 438.572 3.736 0 1 IHAF CCOc1nc(C2CC2)nc2c1CN(c1ncnn3c(C)nc(-c4ccccc4F)c13)CC2 169711775 DOXVXJYPYUPJSZ-UHFFFAOYSA-N 445.502 3.868 0 1 IHAF COc1cc(CN2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc(OC)c1 215282861 ZHYUXPHZQKDUCG-VMPITWQZSA-N 445.357 3.824 0 1 IHAF Cc1cc(C)cc(S(=O)(=O)c2n[nH]c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc23)c1 299858805 UKESESCPFXDHLN-UHFFFAOYSA-N 449.488 3.963 0 1 IHAF Cc1nc2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2cc1Br 586955412 HZUWVTUWCVFWJH-UHFFFAOYSA-N 441.738 3.744 0 1 IHAF Clc1nccnc1N1CCC(c2nc3cccc(I)c3[nH]2)CC1 587084913 KBNJCPPDNBVVSO-UHFFFAOYSA-N 439.688 3.995 0 1 IHAF COc1nccc2nc([C@@H](CC(C)C)NS(=O)(=O)c3ccc(F)c(Cl)c3)[nH]c12 587141881 YFCYZLYKPMPYNK-OAHLLOKOSA-N 426.901 3.825 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(Br)c(C)nc3[nH]2)cc1 587223806 GMRYKEXYVOMVQX-UHFFFAOYSA-N 432.278 3.527 0 1 IHAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587433259 PLIYKNRLFTVWPQ-HOYKHHGWSA-N 435.432 3.832 0 1 IHAF CN(C)/C=C(\I)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572562 VXEXOVLALSQEBF-OVCAFKPMSA-N 437.233 3.560 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586174 JDCLKWJXXIXBNG-QBFCQJJASA-N 431.444 3.770 0 1 IHAF CC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587771549 UALAUDCXLKNIQA-BJWLPLICSA-N 431.305 3.548 0 1 IHAF CNC(=O)COc1cccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962637809 PINBCKBCAMLOPG-YIXXDRMTSA-N 427.548 3.648 0 1 IHAF CCC(=O)C[C@@]1(c2cccnc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926744 UVVDTCKDIVYZNT-ZCYQVOJMSA-N 432.476 3.791 0 1 IHAF CCn1c(C(=O)NCC2CC2)ccc1C(CC)(CC)c1ccc(OC[C@H](O)CO)c(C)c1 1857771852 JHDMUZAWNFAJBG-OAQYLSRUSA-N 442.600 3.794 0 1 IHAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)(C)CO)c(OC)c1 776843 WBHUXBCETUMPDM-UHFFFAOYSA-N 428.460 3.913 0 1 IHAF CCOc1cccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCOCCO)c1 2482149 ZTNOFLCWXQWOKV-UHFFFAOYSA-N 430.888 3.799 0 1 IHAF COc1cc(-n2nnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCCN1CCCC1 3815930 WYWMGBWLBPEQCO-UHFFFAOYSA-N 442.519 3.931 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 8757083 HSCXWVCBXQDGDC-VABKMULXSA-N 443.478 3.702 0 1 IHAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1Br 13559137 RQWBXZAZFXTBER-ZDUSSCGKSA-N 445.358 3.645 0 1 IHAF CCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 28885402 VRQIVAUMJYFNSF-UHFFFAOYSA-N 427.468 3.706 0 1 IHAF Cc1cnc(-c2nnc(SCCCN3CCc4ccc5c(C)noc5c4CC3)n2C)cn1 29127482 CXSFVUWINAYILW-UHFFFAOYSA-N 449.584 3.613 0 1 IHAF CN(Cc1ccc(Cl)c(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 38253865 VCJXLTGSEZMBGI-LJQANCHMSA-N 427.282 3.883 0 1 IHAF O=C(CCc1[nH]c2ccccc2c1C1=C(Br)C(=O)NC1=O)Nc1ccccc1 40918035 IBPHJJLYJNWUCO-UHFFFAOYSA-N 438.281 3.502 0 1 IHAF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCOCC2)c(-c2cccc(C)c2)n1 82145282 UDOJNYJKXWTQKZ-UHFFFAOYSA-N 448.523 3.554 0 1 IHAF O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2 98085589 YTTJSPTYQMWSNO-LBPRGKRZSA-N 444.207 3.645 0 1 IHAF OC12C[C@@H]3C[C@@H](C1)CC(Nc1nc(N[C@H]4CC[C@H](O)CC4)ncc1C(F)(F)F)(C3)C2 101139428 URFXBQPKXUWFFL-CNJAWSQJSA-N 426.483 3.706 0 1 IHAF CC(C)(N(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)C(F)(F)F 148232063 PNMRRSHDAKYZHI-CQSZACIVSA-N 428.476 3.758 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(Cl)cc2)cn1 221681472 RRSNVVPVDMADPO-FZMZJTMJSA-N 434.834 3.923 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@](O)(CO)CO2 257470148 LAJZFNUUUUJYJR-VKBGSMJASA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccccc1OC 299877389 HECFQRVAMZLHST-WSGUNEBOSA-N 430.932 3.964 0 1 IHAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(I)cnc2[nH]1 586963920 SFQTWWLRRUVFAO-JTQLQIEISA-N 427.271 3.610 0 1 IHAF O=C(COc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1)Nc1ccccc1F 587153713 ABZAAOWPSRTXSD-UHFFFAOYSA-N 427.486 3.754 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3nc(Cl)nc(N4CCOCC4)c3s1)O2 587412835 CSWHFLVYUPAZGF-HNNXBMFYSA-N 430.917 3.778 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)[C@@H](C2)C3=O 587448276 CFWNYBBJQLBUOM-UQBPGWFLSA-N 430.412 3.783 0 1 IHAF CC(C)N1CCC(NC2CCN(c3nnc(-c4cc5cc(F)ccc5[nH]4)o3)CC2)CC1 618011825 ZETLZJJPXLKQMS-UHFFFAOYSA-N 426.540 3.788 0 1 IHAF CCn1nc(C)c(C(=O)OC)c1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646653 SXBALRSIYAVLDS-URXFXBBRSA-N 430.552 3.834 0 1 IHAF CC(C)(C)OC(=O)Nc1nc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cs1 963234897 RMQPYYAXQDRGSI-NVXWUHKLSA-N 426.498 3.727 0 1 IHAF C[C@H]1CCC[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(=N)O)c3ccccc23)C1 1772597571 UDFWIGKZEDOCOI-QAHSAEHHSA-N 437.544 3.919 0 1 IHAF CCOC(=O)N1CCN(c2nc(-n3nc(C)cc3C)nc3sc4c(c23)CCCC4)CC1 1772604969 PRGJMEQOXRSTFE-UHFFFAOYSA-N 440.573 3.651 0 1 IHAF CN(Cc1ccc2cc[nH]c2c1)C(=O)CCc1cccc(-c2nc3c(N)ncnc3[nH]2)c1 1911574402 XDIPTOSANFSWLO-UHFFFAOYSA-N 425.496 3.675 0 1 IHAF COc1cc2oc(-c3cc(OC)c4c(c3)OCO4)cc(=O)c2c(OC)c1C=CC(C)(C)O 2356383939 FQPIXHGYESLXFX-UHFFFAOYSA-N 440.448 3.999 0 1 IHAF COc1ccc(NC(=O)[C@@H]2c3ccccc3OCC(=O)N2Cc2ccc3c(c2)OCO3)cc1 95566713 GVKZHXKYWGESHC-DEOSSOPVSA-N 446.459 3.525 0 3 IHAF COCCCN(C(C)=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492325 NQJQDEXAQTZLBV-JOCHJYFZSA-N 444.572 3.571 0 1 IHAF Cc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1 9692590 JEBQAKZNURSDBG-LJQANCHMSA-N 438.534 3.658 0 1 IHAF CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 73161402 URRMAIUCAFIYAR-UHFFFAOYSA-N 426.542 3.900 0 1 IHAF O=C(NC[C@H]1CC[C@H]2[C@H](CN2Cc2ccc(Oc3ccccc3)cc2)O1)C1CCOCC1 95869254 APRLSSRBLMWTSJ-DSITVLBTSA-N 436.552 3.754 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95894018 AQZIKIIOMMPBNH-RJGXRXQPSA-N 434.442 3.594 0 1 IHAF CCN1CCN([C@@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)CC1 104009962 VAHQCXJCEGILDM-HXUWFJFHSA-N 434.565 3.541 0 1 IHAF OC[C@H]1CC[C@H](Nc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703809 RWMPWDQZGMCTCW-CALCHBBNSA-N 431.968 3.994 0 1 IHAF CC1(c2cc(NC(=O)n3ccc4cc(Oc5ncnc6c5CCNC6)ccc43)n[nH]2)CC1 199568849 CXHHBESKHSJGOL-UHFFFAOYSA-N 429.484 3.724 0 1 IHAF Fc1ccc(-c2nc(C3[C@H]4CN(CCc5ccccc5)C[C@H]34)n(-c3ncccn3)n2)cc1 205204163 LEIUOWQFNJEWAI-SFTDATJTSA-N 426.499 3.751 0 1 IHAF CCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CC2)n1)C(=O)N1CC(F)(F)C1 207738865 WNXURRIGAZXRQR-UHFFFAOYSA-N 449.420 3.655 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343375 BPKYTZBKHNPITB-YKSBVNFPSA-N 432.407 3.835 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(-c3ccc4c(c3)OCCO4)nc3ncccn13)O2 587394745 ZXOXBIGPQYARLX-HXUWFJFHSA-N 428.448 3.765 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC1OCCO1)([C@@H](C)NC(=O)OC(C)(C)C)CC2=O 587467480 AHVJUHFMNIFMSL-FATZIPQQSA-N 435.517 3.725 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(N2CCCCC2)cc1)C(O)O 587584863 BIAXTKULMWEILJ-NVQXNPDNSA-N 447.487 3.550 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587767168 IXNAMZFPDRMSDO-ZTFRIQLXSA-N 429.330 3.799 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)NCCCN1CCOCC1 587860245 RXHWQFXESBHIBJ-UHFFFAOYSA-N 443.400 3.701 0 1 IHAF COc1ccc2c(c1OC)[C@](c1ccccc1CN1CCN(C)CC1)(C1CC1)N(C)[C@H](C)C2 962643356 WKVAWEXGJLDPFP-PIIWDFAUSA-N 449.639 3.981 0 1 IHAF COc1cccc2nc(C[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@@H]3CC(=O)O)[nH]c12 2356322578 QBYZVNGLWAQGFF-GDBMZVCRSA-N 425.460 3.506 0 1 IHAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](O)[C@H](C)C3)c(O)c2[C@]1(O)c1ccccc1 2356768756 VHCOEFMALBJZLE-QYJSTHIESA-N 437.536 3.796 0 1 IHAF Cn1c(=O)c2cc(NC(=O)CCc3ccc4c(c3)OCO4)ccc2n1Cc1ccc(F)cc1 61905121 RGPPCTXOTAGNKR-UHFFFAOYSA-N 447.466 3.827 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2C(=O)c2ccc3c(c2)CCO3)on1 61927814 LTLNZAZGMCGWTA-NRFANRHFSA-N 431.492 3.907 0 3 IHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 772976 DMAWDWDUXWPKQO-TZIWHRDSSA-N 446.931 3.584 0 1 IHAF CC(C)CCC[C@H](C)NC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2112167 DVUZCEVUSFTGRH-XOWTYJCDSA-N 438.572 3.923 0 1 IHAF biogenic COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1 4296420 ADLMKZIZVZATNZ-OTPBECDQSA-N 445.947 3.515 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2CC(F)F 13745918 FKZOXEDUAJXTNL-NHIYQJMISA-N 435.252 3.666 0 1 IHAF Cn1nnc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)n1 201225862 UZYVDYRJTQGWTR-UHFFFAOYSA-N 431.462 3.734 0 1 IHAF COc1cccc(CN2CCN(CCOc3ccc4c5c(c(=O)oc4c3)CCCC5)CC2)c1 222002322 CACFQCMXTYRFGE-UHFFFAOYSA-N 448.563 3.877 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 255202887 COVOPPXLDJVUSC-KVLUMEBBSA-N 448.644 3.735 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(CSc3nc(-c4cccnc4)no3)nc2c1 586967326 ULSGPWHQQKYOGQ-UHFFFAOYSA-N 446.286 3.849 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)ncc2[nH]1 587184340 QZTKFIXJLNWYSD-JTQLQIEISA-N 432.187 3.824 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C\N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)O2 587383033 QIFJQFJKDQSZNL-UCCLTBPTSA-N 435.446 3.798 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587707037 SGLRGCHJRVHMGO-VVVCHXIZSA-N 448.258 3.929 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587756154 QCGCLRNOESWOTQ-WLRWDXFRSA-N 436.281 3.958 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(NC3(CC3)Cc3ccc(Br)cc32)c2ccccc21 961746014 CDAHMHNWJGSOCA-OAQYLSRUSA-N 426.314 3.652 0 1 IHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)C(N)=S 962992017 XDUWLTCKJPMLJB-JOCHJYFZSA-N 446.956 3.516 0 1 IHAF COc1ccc2c(c1OC)[C@](CN(C)C)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963144591 UFVNTTLTXJCSGU-MHZLTWQESA-N 445.563 3.790 0 1 IHAF Cc1c([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cnn1C 963178605 DLHNIMWNSUGJFB-HIFRSBDPSA-N 441.759 3.806 0 1 IHAF Cc1c(O)ccc2c1[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C1CCCC1)N[C@H](C(=O)O)C2 963492024 PBGKUCULURVPQO-HHJKRLRDSA-N 444.572 3.942 0 1 IHAF COC(=O)c1cccc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)n1 963905066 VCXWSYXNYNKYCU-IERDGZPVSA-N 440.496 3.903 0 1 IHAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](C4=CC(=O)O[C@@H]4O)[C@@]3(C)CC[C@H]21 2356558376 XVZCIUKHFNVGBK-NISNGVGOSA-N 428.569 3.933 0 1 IHAF Cc1cc(C)c(C(=O)N2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)c(O)n1 13545258 UUXSRAZXEJOSCW-QGZVFWFLSA-N 441.959 3.758 0 3 IHAF Cc1ccc(Cl)cc1N1CCN([C@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 59833483 HFDGPYOTOPHQJX-TZIWHRDSSA-N 433.000 3.723 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153414 YGGRVUQWWVTONA-OQZHBAMCSA-N 438.524 3.605 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CCC[C@H](CN)C4)C(=O)NC2=O)c2ccccc21 13861115 IKOOJYIIJHVITJ-INIZCTEOSA-N 438.531 3.611 0 1 IHAF COc1c(C[C@@H]2SC(=O)NC2=O)cccc1C(=O)NCc1ccc(C(F)(F)F)cc1 27618868 KVOBEHAICHPFEF-HNNXBMFYSA-N 438.427 3.538 0 1 IHAF O=C1CCC(=O)N1CCO[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40567856 DZNYCUYNHIVRAK-MHZLTWQESA-N 440.499 3.709 0 1 IHAF COc1ccc(OCCN(CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC 42888770 SULDHGUMUNQJLE-UHFFFAOYSA-N 434.536 3.901 0 1 IHAF CC(C)C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45316637 KMKYQGQHWZOOBS-GOSISDBHSA-N 435.499 3.889 0 1 IHAF O=C(Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1 82210176 NTENQPSXZSAKTG-NRFANRHFSA-N 444.535 3.858 0 1 IHAF Cc1cccc(C)c1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84668453 WNGSOOVIBSTHHG-DEOSSOPVSA-N 433.596 3.919 0 1 IHAF COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCCCC2)C3)c1 95796557 PFMWKVKHLLGSFC-JWQCQUIFSA-N 434.580 3.817 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95797485 LSELXQAPRLUSPO-GIFXNVAJSA-N 445.494 3.696 0 1 IHAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2c(Cl)cccc2s1 103246357 IHSBFPKBHMMNEX-UHFFFAOYSA-N 429.914 3.923 0 1 IHAF O=C(OC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)N1CC[C@@H](Oc2ccc(C(F)(F)F)cn2)C1 142416061 JHWVTRAVCSUWOD-BKKRJBJVSA-N 426.435 3.630 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)cc(F)c2Oc2ccccc2)c2cc[nH]c2c1=O 146773181 SASBYCVGOZOAQV-UHFFFAOYSA-N 427.457 3.837 0 1 IHAF NC(=O)CCCC[C@@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1 169684731 NNDAUEZKYMUEKL-VWNXMTODSA-N 425.550 3.788 0 1 IHAF C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1 169706699 GDVPPQZEHGLPDV-IYBDPMFKSA-N 443.559 3.815 0 1 IHAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1OC 587170071 NOQPJPBRNACLBV-OAQYLSRUSA-N 441.484 3.787 0 1 IHAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(Cl)c(Cl)c1 587648459 AHUCRKLABPIDRQ-UHFFFAOYSA-N 426.277 3.896 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)CCN3CCCC3)c(=O)c3ccccc23)c(O)c1 587667520 NIFMBRFSCXLEKB-UHFFFAOYSA-N 434.540 3.741 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccc2F)N1 587726900 MCHILWGDQZSMJH-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF CN1C(=O)C[C@H]2CN[C@](CCC3OCCCO3)(c3cc(F)ccc3F)c3cccc1c32 963028773 PEWKULQQNFYELW-OWJWWREXSA-N 428.479 3.805 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccsc1)C2 1857774026 PYYIWMPATHANND-SFHVURJKSA-N 441.505 3.844 0 1 IHAF CC[C@H](C)[C@H](NC)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 2356785104 RLUNJAZGVBZWOS-QFYYESIMSA-N 445.199 3.986 0 1 IHAF COc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4ccc(F)cc4)no3)C2)cc1 61930752 XOZPAMLXDNHJBU-GOSISDBHSA-N 437.471 3.772 0 3 IHAF Cc1ccc(-n2ncc(C(=O)N3CCCC[C@H]3CCO)c2NC(=O)c2ccco2)cc1C 644273 VJVOKDNRQRGQLM-SFHVURJKSA-N 436.512 3.712 0 1 IHAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCCC2)[C@H]1c1cn(C)c2ccccc12 2468737 LYCFTVYSBQNRKL-LOSJGSFVSA-N 444.579 3.691 0 1 IHAF CC(C)C[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(-n2ccncc2=O)cc1 3950528 HMIFPBWBFGURQV-MRXNPFEDSA-N 444.944 3.731 0 1 IHAF O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1 13589390 QPELKPGNVCYMRF-QHCPKHFHSA-N 434.536 3.571 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)CCc2ccccc21 29404024 AQILOBLPXYCGKS-SFHVURJKSA-N 428.916 3.760 0 1 IHAF COc1ccc(C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@@H]6C5)c4cc32)cc1 33970405 INDHOQTZMJKQLU-HXUWFJFHSA-N 428.536 3.731 0 1 IHAF Cc1ccc([C@]23C[C@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1 49046414 QVNYQMPOJPXEFQ-AOMKIAJQSA-N 427.549 3.982 0 1 IHAF Cc1cc(C(=O)NCc2ccccc2-n2cnnn2)cc(C(=O)N(CC(C)C)CC(C)C)c1 66079650 ZEFMCROMDNBSOE-UHFFFAOYSA-N 448.571 3.655 0 1 IHAF CCC[C@H](NCCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71341805 ZPHGFZZXUVZVFX-NRFANRHFSA-N 447.574 3.932 0 1 IHAF CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(O)cc2)c2ccc(F)cc2)cc1 84634722 JJTODBVNBRXJDQ-JOCHJYFZSA-N 427.497 3.887 0 1 IHAF Cc1ccc(-n2nnc(C3=NN(C4=NC(=O)CS4)[C@@H](c4ccc(F)cc4)C3)c2C)cc1 84634773 RLSAHZRSTGDOBB-LJQANCHMSA-N 434.500 3.804 0 1 IHAF C[C@H]1CN(c2ccc(O)c(NS(=O)(=O)c3ccc(-c4ccco4)cc3)c2)C[C@@H](C)N1 95598603 XYJWSPFUZBDETK-IYBDPMFKSA-N 427.526 3.640 0 1 IHAF CCN(CC)CC[C@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@H]1C 105516694 LVUSWLJQTCCSJM-IEBWSBKVSA-N 435.012 3.990 0 1 IHAF CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)OCCc2ccccc23)C1 118730450 QSAITYKEJAOLBP-UHFFFAOYSA-N 435.959 3.935 0 1 IHAF C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F 169335908 OGJIFLGBZGLNLI-DLBZAZTESA-N 448.779 3.957 0 1 IHAF Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2 218400060 XGXZJWFQBZMXON-UHFFFAOYSA-N 437.496 3.869 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)C(F)(F)F)n1)c1ccc(CO)c(F)c1 226127077 KTKQDRRLZACGRQ-HFBDOXOYSA-N 446.376 3.944 0 1 IHAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@]34C=CC(=O)O[C@H]3O4)C[C@H]3O[C@@]312 255202750 CMYYMVGNLZUIOQ-AYFUEPLASA-N 428.525 3.526 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12 473179286 BYWUYRYQHZYENJ-UONOGXRCSA-N 445.491 3.811 0 1 IHAF Brc1cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2cn1 586969201 ICKJYJXFSMMETA-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF Cc1c(Br)cnc2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc12 587023521 FPFVFZYMEYPRBW-UHFFFAOYSA-N 444.318 3.514 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(O)ncnc2[nH]1 587142310 TYBUINKINIWWML-FZMZJTMJSA-N 449.870 3.981 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1cncc(Br)c1)CC2=O 587461840 ZNKIWLAOGVRGFT-FQEVSTJZSA-N 434.286 3.926 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587733799 OSGNEZCPHJAZQP-WVDJIFEKSA-N 435.268 3.923 0 1 IHAF O=C(Cc1nc2c(Br)cnc(Br)c2[nH]1)OCc1ccccc1 587781780 NHTHWRPIVBKMPA-UHFFFAOYSA-N 425.080 3.769 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cc(F)ccc2N2CCOCC2)N1 962705028 IZHYMEAMVCUYCW-HKUYNNGSSA-N 442.384 3.509 0 1 IHAF CCOC(=O)CCC[C@@]1(c2cc(C)cc(C)c2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963475045 ZNKZQPMAQYNMLR-CPJSRVTESA-N 425.525 3.893 0 1 IHAF NC(=O)c1nc(-c2ccnc(NC(=O)C3CC3)c2)c(-c2ccc(F)c(C(F)(F)F)c2)[nH]1 1857561355 FDOKUBCOHMHXDS-UHFFFAOYSA-N 433.365 3.744 0 1 IHAF COc1ccc(-c2[nH]c3cc(OC)cc(OC)c3c(=O)c2I)cc1 1857645969 QTRYXGDWXBGJLC-UHFFFAOYSA-N 437.233 3.826 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)cc1 1857769933 COANOANPGNBJFH-UHFFFAOYSA-N 446.912 3.785 0 1 IHAF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC 1911570674 JUUJZKITOSRZND-UHFFFAOYSA-N 435.524 3.860 0 1 IHAF CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1 20108614 YGHVMEYBSUHIGF-UHFFFAOYSA-N 434.540 3.955 0 3 IHAF CCCCNC(=O)C[C@H]1C(=O)N(Cc2ccc(OC)cc2)C2=CCCC[C@@]21C(=O)OCC 203455898 AWSYBKUCNAONDS-CPJSRVTESA-N 442.556 3.577 0 3 IHAF CC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 756307 WZBXOGBYMCNZCX-HSZRJFAPSA-N 436.552 3.934 0 1 IHAF COc1cccc(OC)c1OCCNC[C@H]1COC(c2ccccc2)(c2ccccc2)O1 13517481 XRTCZMPGERZCKE-QFIPXVFZSA-N 435.520 3.989 0 1 IHAF N=C(N)Nc1cccc(C(=O)Nc2ccc(S[C@@H](CC(=O)O)c3cccnc3)cc2)c1 13589330 DKIPXVAZUQYHHQ-IBGZPJMESA-N 435.509 3.947 0 1 IHAF Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 13779047 HLVAOWTYCSGYKJ-AZGAKELHSA-N 441.575 3.762 0 1 IHAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1cccc(Br)c1 49037703 AGTUUZMFMGDKFY-JKSUJKDBSA-N 446.732 3.886 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1F)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102694 AGGRAAZXMDOZHP-JUNIGSPFSA-N 443.968 3.745 0 1 IHAF O[C@@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103302885 BXEWPSCIVPVASC-INIZCTEOSA-N 434.349 3.783 0 1 IHAF C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1 141587010 IIFQNOCMFDBNKE-UHFFFAOYSA-N 428.851 3.950 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5 195383271 UAJHQGGBORDTST-DGJDAZFNSA-N 445.575 3.583 0 1 IHAF N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cn[nH]n3)csc12)Cc1ccccc1 223673157 YWMIGQUBWKTXLK-INIZCTEOSA-N 428.525 3.520 0 1 IHAF CC(=O)OC[C@@H]1[C@@H](OC(C)=O)C[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@@H]1C[C@@H](OC(C)=O)CC1=O 238745755 WQGKVJBRHWQVGQ-UJMUBKOFSA-N 448.556 3.947 0 1 IHAF CCC1=CC[C@@H](COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)CC1 261103249 GWPVHKWGFUKZDW-MRXNPFEDSA-N 436.549 3.899 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3nc(O)[nH]c3cc2[nH]1 586938694 XQUIWJXVPNQFNG-ZDUSSCGKSA-N 445.570 3.534 0 1 IHAF O=S(=O)(c1ccc(Cl)c(-c2nc3ccc(Br)c(O)c3[nH]2)c1)N1CCC1 586956210 ZNNBETAISYZMCU-UHFFFAOYSA-N 442.722 3.746 0 1 IHAF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(I)cnc4[nH]3)cc2N1 587124016 KMKBUBUFCWQSMU-LHLIQPBNSA-N 448.190 3.734 0 1 IHAF COc1ccc(C=O)c(-c2nc3c(Br)ncc(Br)c3[nH]2)c1OC 587787290 URMNERHQNJDZNF-UHFFFAOYSA-N 441.079 3.980 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809160 RDAZPLZCVJUDLJ-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)C(C(=O)O)=N2)c1 962713113 PFKHONZIIFCUGK-AVRDEDQJSA-N 443.425 3.619 0 1 IHAF CC(C)OC(=O)Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)cc3)C(C)(C)O)ncc12 1772573033 MVGAPXIDLQEZHT-KRWDZBQOSA-N 444.467 3.688 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCc2cccnc2)C4)c1 1772606470 IJMHTDPTKLQDSI-LJQANCHMSA-N 446.576 3.600 0 1 IHAF Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N(C)c2ccc(Cl)c(Cl)c2)CC1 1772625629 BIWARYDJUHLCPS-UHFFFAOYSA-N 431.389 3.633 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 2356632852 IPAOSRZLXCPVNC-QFKOYKMPSA-N 436.548 3.708 0 1 IHAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@@]2(C)[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@H]3C(C)(C)[C@H]1OC(=O)C(C)=CC 2356706479 GWIHCVOQQVSWBT-LJOAUWITSA-N 432.557 3.621 0 1 IHAF COC(=O)c1cc2c(c3c4ccccc4n(S(C)(=O)=O)c13)C(=O)N(Cc1ccccc1)C2 199732045 FKELKRJEWDVVGD-UHFFFAOYSA-N 448.500 3.545 0 3 IHAF Cc1cccc(CNC(=O)c2cccc(-c3ccc(S(=O)(=O)CC(=O)O)cc3)c2)c1C 3600313 CLPXFLZILPINBV-UHFFFAOYSA-N 437.517 3.759 0 1 IHAF C/C=C\[C@@H](CC(=O)O)CN1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 5923636 NYLYHAJBSAZDTF-RXPBCRMOSA-N 429.460 3.802 0 1 IHAF Nc1ccc(S(=O)(=O)n2cc(C3=CCNCC3)c3cc(Br)ccc32)cc1 28131242 ZSBJHKSWXPYBKP-UHFFFAOYSA-N 432.343 3.600 0 1 IHAF O=C(Cc1ccccc1)Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1 40949780 YOUWCQRHYWCNRK-UHFFFAOYSA-N 431.565 3.649 0 1 IHAF Cc1cc(OCc2cnnn2-c2ccc3c(c2)OCO3)c(C)c2c1CC[C@H]1[C@H](C)C(=O)O[C@@H]21 95595444 KZGVJQZSNHTVSG-BSTGMLCMSA-N 447.491 3.988 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874556 NBQQUWFQDCSQQN-ZNZIZOMTSA-N 427.548 3.814 0 1 IHAF C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F 102983305 PASMOZGIQBLURM-DAESXHAQSA-N 426.479 3.885 0 1 IHAF COC(=O)[C@@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 169290787 CBJOUDDJDVEZLS-TUFLPTIASA-N 427.928 3.737 0 1 IHAF CC[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1 169706711 QWILCGDCQDPJCZ-MRXNPFEDSA-N 443.559 3.816 0 1 IHAF COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1cccc(Br)c1 299840464 XBMUMOUSUKZXQJ-UHFFFAOYSA-N 428.666 3.872 0 1 IHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 586945244 DPOVWFSSBDVDSQ-UHFFFAOYSA-N 445.473 3.592 0 1 IHAF CCCS(=O)(=O)N1CCC(c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CC1 586953170 PVMNHZRVBJJGRJ-UHFFFAOYSA-N 426.411 3.531 0 1 IHAF COc1cc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2cn1 586968992 RSLFZIFLQBAXEA-ZIAGYGMSSA-N 436.541 3.816 0 1 IHAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586974593 VVWDGAJFUOVQNQ-SFHVURJKSA-N 448.552 3.733 0 1 IHAF Cc1nn(Cc2nc3cccc(I)c3[nH]2)c(C)c1Br 586979298 WFJIQCIMCUWVIR-UHFFFAOYSA-N 431.075 3.792 0 1 IHAF COCCN1C(=O)CC[C@H](c2nc3ccc(C(=N)N)cc3[nH]2)[C@H]1c1ccccc1Cl 587062518 GKALRVSXQHCLDV-MGPUTAFESA-N 425.920 3.594 0 1 IHAF COc1cc2c(cc1OC)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587352831 YEVHGQCBQZJNFT-URXFXBBRSA-N 435.407 3.755 0 1 IHAF COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@]23CC(=O)c2cc(C)cc(N)c2O3)cc1 587415025 XTKKYCQUCXOFMY-RPBOFIJWSA-N 447.443 3.718 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@@H]12 587560743 FKXIPFMZHYKBIJ-QCKQGSCRSA-N 431.492 3.931 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567363 GYVXBBQRQYFBDQ-YKSBVNFPSA-N 436.391 3.521 0 1 IHAF COC(=O)c1ccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579585 OUJSPKQVOFICAM-SQJMNOBHSA-N 447.443 3.928 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587726506 JLQGWTWUQQVXLJ-BIBXISHDSA-N 438.268 3.903 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cn2cncn2)(c2ccc(F)cc2F)N1 587726776 ZUKMIOIJNJUTNN-WYRIXSBYSA-N 437.263 3.936 0 1 IHAF O=C(O)Cc1ccc(Cc2nc3c(Br)cnc(Br)c3[nH]2)cc1 587962120 RWXONZZXXSRFEQ-UHFFFAOYSA-N 425.080 3.701 0 1 IHAF CC(=O)c1ccc2c(c1)[C@H](c1cn3c(n1)SCC3)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625548 NNNORCDLIUHXME-ZWKOTPCHSA-N 443.525 3.527 0 1 IHAF c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCNCC1)[C@H]1CCCc3cccnc31)C2 1772648530 BLOHFKPUNFANKF-SXOMAYOGSA-N 447.671 3.597 0 1 IHAF CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3c2)n1 1857637095 HYTFYLWLSNWHGV-UHFFFAOYSA-N 435.553 3.669 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O)Nc1ccccc1 2356516797 JYMWWOUNUXKZAU-PUHATCMVSA-N 437.496 3.526 0 1 IHAF Cc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCc1ccccc1 2356606909 INXGINIDTDLNDD-WOOLJTCYSA-N 428.598 3.574 0 1 IHAF COc1ccc(NC(=O)C(C)(C)n2cc(-c3ccc(OC)c(OC)c3)cn2)c(OC)c1 205228034 JEBILTUSTLOYLN-UHFFFAOYSA-N 425.485 3.958 0 3 IHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC(C)(C)O2 756277 XPRDHBWXYJYSIS-CTNGQTDRSA-N 439.556 3.631 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCN1CCOCC1 4212418 JXSCNWNJVGUMHY-XZOQPEGZSA-N 431.577 3.548 0 1 IHAF CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1ccoc1)CC2 11996344 PVRLDJCVMOOANH-PKTZIBPZSA-N 445.519 3.738 0 1 IHAF NCCCOCCN(CCOCCCN)CCOC1CCCCCCCCCCC1 28246678 NEXYOPWLZOGBNZ-UHFFFAOYSA-N 429.690 3.709 0 1 IHAF CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)CCO3)CC1 28526601 TTZCVNUVZDAQGO-UHFFFAOYSA-N 428.964 3.885 0 1 IHAF Cc1c(C(=O)c2ccc3ncccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3 28765027 WRLPSBZHEHEJOV-HXUWFJFHSA-N 427.504 3.995 0 1 IHAF CCc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3[nH]/c(=N\C(=O)OC)[nH]c3c2)c1 38254265 WZYFVWXLDFMCQT-VWLOTQADSA-N 442.475 3.579 0 1 IHAF O=S(=O)(NCc1noc(-c2nn(Cc3ccccc3)c3ccccc23)n1)c1ccccc1 40876574 ZVECNIITUSVRGA-UHFFFAOYSA-N 445.504 3.613 0 1 IHAF Cc1nc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)cs1 43024480 FRDDIVZONQCHOA-MRXNPFEDSA-N 433.533 3.674 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187164 ALEQQKHPKYICDM-UHFFFAOYSA-N 449.486 3.720 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)NC5CCCCC5)CC(=O)N4[C@H]3CO)cc2)c1 95797893 VDSDSBJSWYZWLS-RMTZWNOUSA-N 447.579 3.675 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894033 MGLUOCICCQYXLO-OYRHQHFDSA-N 445.494 3.776 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccn2cccc2c1 98208237 XVCMNEXVVACQMR-UHFFFAOYSA-N 426.444 3.980 0 1 IHAF in-vitro COc1ccc(CC2CCOCC2)c(Nc2nc3ccccc3nc2NS(C)(=O)=O)c1 138193082 LQPZOMPBJZRJRP-UHFFFAOYSA-N 442.541 3.723 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)N1Cc2cccnc2C1 167949021 LSYAGFLDDKNHMB-UHFFFAOYSA-N 433.556 3.720 0 1 IHAF O=C(O)CCCCCCc1c(O)n(Cc2ccccc2)c(=O)n1C[C@H](O)C1CCCCC1 169692543 ZTWOBAGECLBGCD-QFIPXVFZSA-N 444.572 3.923 0 1 IHAF Cn1cc(C(=O)c2cncc(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)c2cncnc21 169707745 XQTDHHLFRJHDAX-UHFFFAOYSA-N 439.397 3.794 0 1 IHAF CC(C)(C)[C@@H](NC(=O)[C@@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1 213420407 GBABKPSGHJLCTJ-RXVVDRJESA-N 425.529 3.665 0 1 IHAF O=C(Cc1ccccc1)NCC1=Cc2cc(Br)ccc2O[C@@]1(O)C(F)(F)F 473086275 HHJRUFSRRJLEOL-GOSISDBHSA-N 442.231 3.835 0 1 IHAF C[C@H](CSc1ccc(F)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587171800 SMKFFRQBFPNQKF-CQSZACIVSA-N 435.546 3.619 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C(=O)N1CCC[C@H]1C(=O)OC)(C(C)(C)CC)CC2=O 587483709 DJBLNOFZMSAYCL-BXKMTCNYSA-N 431.529 3.649 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(COc2ccccc2OCC(=O)O)N1 587789514 CKYBUYRNSHXZPS-FKIZINRSSA-N 438.293 3.880 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1ncc3ccccn13)N(C(=O)c1ccccc1N)CC2 963159003 OSRMOHKWINBQNT-QFIPXVFZSA-N 428.492 3.722 0 1 IHAF COc1ccc(NC(=O)[C@]2(c3c[nH]c4ccccc34)NCCc3ccc(O)cc32)cc1OC 963342653 RAYVLXZNOWAFHJ-SANMLTNESA-N 443.503 3.919 0 1 IHAF COC(=O)[C@@H]1CCCN1[C@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 1772574573 YRSNJXQUGCDFGH-OFVILXPXSA-N 431.492 3.792 0 1 IHAF COc1ccc(-n2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)cn2)cc1 1857586034 LPVCMYGKARXPPG-UHFFFAOYSA-N 448.504 3.934 0 1 IHAF COc1ccc([C@@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1OC 1857757658 GKOHNBZIWGYHAK-QGZVFWFLSA-N 436.302 3.781 0 1 IHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356378695 TWJNBXBSOPSJCB-RBSCNPILSA-N 442.552 3.908 0 1 IHAF C[C@]1(OC(=O)C2CC2)CCN(C(=O)C2CC2)[C@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356511931 KUYPBJQSMIDISI-DRLORSAXSA-N 438.568 3.757 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356640974 AEDBOXCTQDATMF-FAJPMWAOSA-N 446.628 3.944 0 1 IHAF CC[C@@H]1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Br)cc2)C1=O 36382439 JDJIBZXGTZEZKN-INIZCTEOSA-N 430.350 3.967 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151872 OYOGJPKMMFEYKD-OZWPHOJSSA-N 439.556 3.642 0 1 IHAF O=C(Nc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1 8680521 ZYOHRUPNVHUMDI-FQPOAREZSA-N 449.414 3.512 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CC(F)F 36271225 FKZOXEDUAJXTNL-NYTXWWLZSA-N 435.252 3.666 0 1 IHAF CN1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 40953000 IRXIGLVYMPJWRR-UHFFFAOYSA-N 443.547 3.760 0 1 IHAF CCCn1c(O)nc2cc(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1=O 53276597 RJEUVUWMGWNOOY-UHFFFAOYSA-N 436.443 3.664 0 1 IHAF O=c1cc(OCCOc2ccc(F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1 66251412 BMCQCQBJDOTTHX-UHFFFAOYSA-N 438.499 3.909 0 1 IHAF CN1CCC[C@@H]1COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069854 LBAWBDLXLHHYTM-HXUWFJFHSA-N 435.549 3.991 0 1 IHAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccc(Cl)cc1)CC3 82196104 RCUAGJJWPWNQMK-UHFFFAOYSA-N 438.940 3.766 0 1 IHAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)cn(CCN3CCOCC3)c12 101083524 VQGDMQICNRCQEH-VLGQDORFSA-N 439.600 3.927 0 1 IHAF C[C@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 148376668 XTWKGZGHOUXMKG-STQMWFEESA-N 429.496 3.909 0 1 IHAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCCO1 166158467 VZXNRXCCBRFQHT-JTHBVZDNSA-N 432.524 3.860 0 1 IHAF CCOc1cc([C@H]2NC(=O)N[C@H](c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169688207 LZWHVDIVHJSYTE-IPMKNSEASA-N 439.493 3.825 0 1 IHAF CNc1nc(Nc2cc(F)c(-c3cnn(C4COC4)c3)cc2OC)ncc1C(F)(F)F 169704363 WVRKLDSCWQMVFE-UHFFFAOYSA-N 438.385 3.863 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc4ccccc4n3)c2)c2cncnc21 169707662 PFVQBCLRBAMPCF-UHFFFAOYSA-N 439.479 3.627 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@@H]5C[C@H]6CC[C@H]5C6)c4n3)cc2)CC1 253644953 IVKSZDWJUMKXHC-NPPFBWRTSA-N 430.556 3.648 0 1 IHAF COc1ccc(C2=Nc3nc4ccccn4c3[C@@H](O)[C@H](Cc3ccccc3)N2)cc1OC 299864598 MPKXGKQLSFFZCB-MBSDFSHPSA-N 428.492 3.678 0 1 IHAF Cc1c(Br)cnc2[nH]c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)nc12 586928503 BHEDQIPZDKXYET-UHFFFAOYSA-N 429.727 3.503 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3ccc(Br)nc3[nH]2)cc1OC 586975649 OUYQLPJUGOYRIX-ZDUSSCGKSA-N 442.111 3.548 0 1 IHAF O=C(O)c1ccc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2c1 587107976 FUDKEIHEISIMCX-OAHLLOKOSA-N 439.415 3.806 0 1 IHAF CCOC(=O)Cc1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1 587125520 RFWJILVCFZBSSD-UHFFFAOYSA-N 441.431 3.905 0 1 IHAF O=C1CC=C(c2nc3c(Cl)c(Br)cnc3[nH]2)NN1Cc1ccc(F)cc1 587164576 WWUULEBARYJAPL-UHFFFAOYSA-N 436.672 3.791 0 1 IHAF CC1=C(c2ccc3nc(C(C)(C)C(C)(C)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587201673 VGFZSFBXBRYWHQ-UHFFFAOYSA-N 427.549 3.899 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587764316 DHVHKQITJJQBIB-CWTRNNRKSA-N 429.330 3.585 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@]1(CCC3(CC3)C[C@@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634510 WBCXXTMFXRQJOF-AXHZCLLHSA-N 428.529 3.622 0 1 IHAF CCOC(=O)C(=O)C[C@]1(CC(C)C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189433 WOGOZNWSUKUKIY-KXBFYZLASA-N 449.853 3.721 0 1 IHAF CCCn1cc(-c2nc(Nc3ccc(N4CCN(CC)CC4)c(F)c3)ncc2F)cn1 1857542300 CLCFVJBUQBWRER-UHFFFAOYSA-N 427.503 3.914 0 1 IHAF Cc1cc(=Nc2ccc3[nH]c(C)cc(=O)c3c2)[nH]c(Nc2ccc3[nH]c(C)cc(=O)c3c2)n1 1857558988 PSRVHZCOLVAUPI-UHFFFAOYSA-N 438.491 3.994 0 1 IHAF C[C@@H](/C=C/c1ncccn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 1857600001 SFCIWRSHBYODBA-SMNLDCJUSA-N 430.508 3.532 0 1 IHAF COCCNC(=O)c1cccc([C@](O)(c2ccccc2)c2nc3ccc(Cl)cc3n2C)c1 1857607469 TVTVOHHLHXPIES-RUZDIDTESA-N 449.938 3.887 0 1 IHAF CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)c2ccco2)C[C@@H]1C 1857763228 WVSGMQZUVMAABV-HNNXBMFYSA-N 438.505 3.752 0 1 IHAF CCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2111930 GWYKMIUTYFGXLW-RUZDIDTESA-N 430.508 3.938 0 1 IHAF biogenic FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@H]1CCCCN1 12504434 VYJOAYZRCNHDNG-GOSISDBHSA-N 439.470 3.584 0 1 IHAF in-vivo CC[C@@]12C=C(C(=O)OCCCO[N+](=O)[O-])n3c4c(c5ccccc53)CCN(CCC1)[C@H]42 27900092 GWAWZEMHZMIEGC-GGAORHGYSA-N 425.485 3.727 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(C)cc2)n2nccc2N1 40877915 CZXVYVCUZAFFAB-DEOSSOPVSA-N 431.515 3.968 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc3C2)cc1 43527027 UZAATMFHVCUSTL-KTIWRFAQSA-N 446.595 3.779 0 1 IHAF biogenic O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@@H]1c1ccc(Br)cc1 49111626 NEHGHSXICYDAEU-HZPDHXFCSA-N 446.732 3.886 0 1 IHAF CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCOCC3)nc2C1=O 84634693 RPJHSXJLMIVPDA-UHFFFAOYSA-N 443.551 3.879 0 1 IHAF O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc(F)cc2s1 84706936 OXTPUNKJJJGOSM-UHFFFAOYSA-N 440.485 3.947 0 1 IHAF O=c1c(C2=CS(=O)(=O)c3ccccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1 101658455 PRMRWJOEIUUCJZ-UHFFFAOYSA-N 426.469 3.844 0 1 IHAF CS(=O)(=O)N(Cc1ccc(F)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148310736 KLGOCRPDVCLDNP-IBGZPJMESA-N 426.513 3.756 0 1 IHAF NC1=N[C@]2(CO1)c1cc(-c3cccnc3C(F)(F)F)ccc1OC1(CCC1)C21COC1 149425381 XPOQBFAIFSUYIN-OAQYLSRUSA-N 431.414 3.639 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)c3cnccn3)CC2)cc1)N1Cc2ccccc2C1 166513562 REGWIMHGAKFUMW-UHFFFAOYSA-N 425.492 3.954 0 1 IHAF COc1ccc([C@@]2(OC)O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@]2(C)O)cc1OC 238756745 HGNZMFBTCJXSJN-MNYBSHFLSA-N 448.512 3.687 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586935841 JAQQIVHZIFDXOE-APWZRJJASA-N 447.586 3.676 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(-n5cccn5)c(F)cc4[nH]3)CC2)cc1 586954878 JMEIBADEVBDAHZ-UHFFFAOYSA-N 439.516 3.764 0 1 IHAF Nc1cc2nc(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)[nH]c2cn1 587089040 WJCXIVDTJRIHAF-RXLCVDQRSA-N 445.354 3.942 0 1 IHAF CCOC(=O)CC[C@@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345156 DYNQQMHVNQOPSA-JTHBVZDNSA-N 430.428 3.837 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)CC(=O)c2cc(C)cc(N)c2O1 587374436 XVAODQAVUFLYIB-FQEVSTJZSA-N 429.270 3.855 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550687 BLMFKTSICUWABR-GCJKJVERSA-N 425.824 3.861 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587776173 BJNZPRQNFHCBHB-UZJPJQLHSA-N 445.288 3.926 0 1 IHAF COc1ccc(CNCC(=O)Nc2ccc3c(c2)/C(=C/c2cccs2)C(=O)N3)cc1OC 653775533 OGNBUEHBRGURBD-UNOMPAQXSA-N 449.532 3.986 0 1 IHAF O=C(O)c1csc2c1CCC[C@@]21N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962629945 GTCHBYHBJHIFJD-KSSFIOAISA-N 427.400 3.524 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)C(=O)N(Cc1ccccc1)c1ccccc12 963240263 YQWVLAFFEBVBSE-WNCULLNHSA-N 435.483 3.624 0 1 IHAF COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(C)=O)cc3)n2)c1 1772615598 NDEVHFDDTBQMTI-UHFFFAOYSA-N 428.452 3.549 0 1 IHAF CC(=O)NC[C@@H](C)CNC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772634122 NLZPZKLSHMIVPS-CYBMUJFWSA-N 446.429 3.943 0 1 IHAF CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCN1C=CN(C)C1=CN=O 1857536627 FSMNWAVSUPWFJU-UHFFFAOYSA-N 441.576 3.776 0 1 IHAF CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@H](C)Cc2cc(O)cc(c2)NC1=O 2356341158 HPTSDSLSOBEPPP-POJOBDSUSA-N 445.600 3.941 0 1 IHAF COc1ccc(F)cc1C(=O)[C@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 11818306 IFIJGTLXABTUGQ-AWEZNQCLSA-N 430.505 3.802 0 3 IHAF COc1ccccc1[C@H]1[C@H](C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 1899563 RPUOCZABOHWAHC-RTWAWAEBSA-N 430.416 3.894 0 1 IHAF C=C1c2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@]2(C(=O)OC)C[C@@H]3C=C[C@H]2N1C3 6004811 QNCHRPHCNRDGNV-SMTRDTIPSA-N 446.528 3.534 0 1 IHAF Cn1nc(C(=O)NCC2CCN(CCc3cccs3)CC2)c2c1-c1ccsc1CC2 9687674 BPHRNOINOANBOS-UHFFFAOYSA-N 440.638 3.993 0 1 IHAF O[C@H]1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927522 UBLMDZRUCWDZNJ-URXFXBBRSA-N 430.539 3.849 0 1 IHAF CC[C@@H](c1cc[n+](C)cc1C(=O)O)[C@@H]1O[C@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)C[C@H]1CC 34651889 DVEZXECTPZQDIR-KKJPJCCSSA-O 436.569 3.529 0 1 IHAF CN1CC[C@H](N(C)c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)C1 36479478 ICZPLMCVXJLMHV-YBXDKENTSA-N 430.600 3.769 0 1 IHAF CCOc1ncccc1CN1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 45230321 SUXGUNQQXSCSBT-OAQYLSRUSA-N 447.539 3.666 0 1 IHAF CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C[C@@H]1C 66138413 DKEHSDCAAWFLHB-INIZCTEOSA-N 447.988 3.539 0 1 IHAF COCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(F)cc2)n1 82140556 XNRPLYQRUICGBF-UHFFFAOYSA-N 426.467 3.843 0 1 IHAF COc1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H](C)CN3)c1 82211176 GGFGIACSXMHQIS-KRWDZBQOSA-N 442.519 3.819 0 1 IHAF Cc1cc(C)cc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1 84704826 GEYZVGCNGAPMHN-UHFFFAOYSA-N 433.512 3.620 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)C[C@@H]2N3)cc1 100101564 ARSSPCXXYYQJDC-BRTYFSMRSA-N 434.561 3.799 0 1 IHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(F)cc34)c2)cc1 114349883 PMMNKQAJRVXWOB-UHFFFAOYSA-N 445.454 3.741 0 1 IHAF CCNC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116256203 DMWDMCPYQKUVSY-XMMPIXPASA-N 445.454 3.697 0 1 IHAF CCc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)cn1 169329227 DLXNOYHYKYLEBW-UHFFFAOYSA-N 446.467 3.630 0 1 IHAF CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1c1ccc(=O)oc1 255273449 VOZHMAYHYHEWBW-ODUDFDJWSA-N 444.568 3.784 0 1 IHAF Cc1cncc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c12 586978194 NGMDMDZWXKUFCG-NSHDSACASA-N 426.112 3.739 0 1 IHAF CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587380798 AUDNRXXXXXGOEY-MBSDFSHPSA-N 444.478 3.612 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C(c4ccc(O)cc4)=COc4cc(O)cc(O)c41)[C@@H](C2)C3=O 587450968 HAUPHSKIENFYTN-SSOJOUAXSA-N 430.412 3.888 0 1 IHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517093 GSNDZNTUJYIVFO-UPCLLVRISA-N 429.513 3.699 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(F)cc12 587567268 CPNIOXSBOZIHDQ-UGKGYDQZSA-N 426.421 3.566 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587717081 FGHMSRDJHQKUIA-LZVRBXCZSA-N 430.268 3.632 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770367 QARZVEFYESIIAZ-BIBXISHDSA-N 432.293 3.647 0 1 IHAF CCOC(=O)CC[C@@]1(CCC(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963423 YFNFVAKJXFIHPK-OAQYLSRUSA-N 443.462 3.760 0 1 IHAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1[C@@H]1OCC(C)(C)O[C@H]1C 1772585705 LVDRKBFVIUBIBB-MGPUTAFESA-N 446.548 3.804 0 1 IHAF Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(N=c3cncc[nH]3)n2)cc1 1857547499 QBFVRKFCKRVPST-UHFFFAOYSA-N 433.516 3.829 0 1 IHAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](O)[C@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 2356768753 VHCOEFMALBJZLE-BEROOQNTSA-N 437.536 3.796 0 1 IHAF CSCC[C@H](c1nnnn1Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 95569122 HOSPRIIRAQSJFT-PXRHPAFUSA-N 448.640 3.847 0 3 IHAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760345 SMEWYKZAIFYJAP-AZUAARDMSA-N 445.629 3.900 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055670 NLGDYWOVMANABD-MXKPZRPRSA-N 428.916 3.860 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@@H](O)CC 4296722 ICHGKGRHXBAENI-LPLGYCIKSA-N 434.895 3.857 0 1 IHAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O 26822862 KZONKMZNBDBPBW-REWPJTCUSA-N 444.528 3.510 0 1 IHAF COc1c(N2CCc3sc(C=O)cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28821933 LJKCUGJKVKGJOE-UHFFFAOYSA-N 442.468 3.619 0 1 IHAF c1c2c(cc3sc(NN4CCNCC4)nc13)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CC1 71318017 MKELRIOLGAXSOQ-UWUFEASWSA-N 437.657 3.997 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1ccc(OC)cc1 73222985 BYAGRVGRUDLLDR-UHFFFAOYSA-N 439.468 3.887 0 1 IHAF O=C(NC[C@H]1CCCO1)[C@@H]1CCCN1c1nc(-c2ccc(Br)cc2)cs1 82193060 CRUATYULICHPPP-WBVHZDCISA-N 436.375 3.837 0 1 IHAF O=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccnc1 103256388 BBWOBAJVRZKBTR-UHFFFAOYSA-N 427.468 3.567 0 1 IHAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1CC21CCc2ccccc2CC1 142171383 DAWZTCXCSMUINX-HHHXNRCGSA-N 440.522 3.991 0 1 IHAF C[C@@H](C(=O)NCc1ccc(C(F)(F)F)cc1F)c1ccc(NS(C)(=O)=O)c(F)c1 145631396 OBMIOJUZVCDHQR-SNVBAGLBSA-N 436.402 3.775 0 1 IHAF CO[C@@]12C=C[C@@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 169371385 RGJHUVJQGAAZLK-NHUCAYLPSA-N 428.576 3.955 0 1 IHAF N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 203756324 VQHMANLEKXLTRQ-ZDUSSCGKSA-N 427.430 3.741 0 1 IHAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)[C@H]4CCOC4)cc3)C2)ccn1 261091656 DPDYUCUOIIDMAH-GREBRCKQSA-N 439.556 3.740 0 1 IHAF CC(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc(O)cc(C3CC(F)(F)C3)n2)c1O 299821307 CFGBDSAPHMGQRL-UHFFFAOYSA-N 433.864 3.980 0 1 IHAF O=C(NCc1ccc(-c2ccncc2)cc1)c1nccnc1C(=O)Nc1ccc(F)cc1 299826858 OERUGQNTBFRKNK-UHFFFAOYSA-N 427.439 3.860 0 1 IHAF CCOc1ccc(-c2nn(-c3nnc(Cl)cc3N)c(=O)c3ccccc23)cc1OCC 587668493 MUNSPFREFQLXEL-UHFFFAOYSA-N 437.887 3.876 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766672 GXLSCLJXGKCHDI-NHTJXEOOSA-N 431.305 3.813 0 1 IHAF NC(=O)COc1ccccc1[C@@H]1NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963816651 GMGJYYDXDRRHHK-VWLOTQADSA-N 427.504 3.846 0 1 IHAF COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccoc5)CC4)n3n2)cc1 61944459 FYEXGWWQIOBTNZ-UHFFFAOYSA-N 431.496 3.577 0 3 IHAF COc1ccc(C(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@H](C)O)cc1 95570896 BXJFCRWSJMEDHH-DFQATESRSA-N 433.552 3.617 0 3 IHAF CCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccccc2)C1=O 95600028 LLUUYAXGVYQXSW-NLFFAJNJSA-N 426.557 3.959 0 3 IHAF CC[C@@H](C)NC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2152670 CPGAMVYAJYBYBY-SGANQWHYSA-N 430.508 3.936 0 1 IHAF biogenic CCOc1ccccc1C1=NO[C@@H](c2ccc(-c3ccccc3)cc2)[C@@H]1C(=O)NCCO 4152154 NBXWQGCERDHCFU-NOZRDPDXSA-N 430.504 3.953 0 1 IHAF CCn1c(Cc2ccc(C(=N)N)cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 13473158 JJFACIIELWXJCG-UHFFFAOYSA-N 433.537 3.732 0 1 IHAF COc1ccc2[nH]c(C(=O)N[C@@H]3N=C(c4ccccc4F)c4ccccc4NC3=O)cc2c1 13601731 FJKVMAGMTNNVHP-QHCPKHFHSA-N 442.450 3.861 0 1 IHAF CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)NC4CCCCC4)CO[C@@H]23)cc1 25236749 FIORDRLDHTZRHY-BQJUDKOJSA-N 431.533 3.525 0 1 IHAF biogenic Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(N)=NC3=O)cc1)O2 27426224 CAEMWTIZSYCXJB-YADARESESA-N 440.565 3.979 0 1 IHAF Cc1ncc([C@@H](CC(=O)O)Cc2nc(CCCc3ccc4c(n3)NCCC4)no2)s1 28568670 ZEEBGVAVQWCFLT-OAHLLOKOSA-N 427.530 3.564 0 1 IHAF COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]3[C@]2(C)CO)cc(OC)c1 43554417 VOYRMMVMYIMTBW-BXAZWGAJSA-N 447.528 3.761 0 1 IHAF biogenic C[C@H]1[C@H]2[C@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 44362019 UCMNVQWKZHALAW-CQQWHIIOSA-N 446.628 3.800 0 1 IHAF CS(=O)(=O)Nc1ccc(OCC(=O)NCCSc2ccc(Cl)c(Cl)c2)cc1 45347619 VKTZYQSTVSGVEC-UHFFFAOYSA-N 449.381 3.652 0 1 IHAF CNC(=O)CN1N=C(c2ccccc2)C2(CCN(C3CCC(C(C)(C)C)CC3)CC2)C1=O 49089678 RGJNSJKRCNTAGB-UHFFFAOYSA-N 438.616 3.666 0 1 IHAF C[C@H](CCCCNC(=O)CN)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C 49807912 VNUSVFQSAMXKNQ-AABZZBOGSA-N 432.649 3.843 0 1 IHAF Cc1cccc(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3Cl)N(C)C2=O)n1 64513446 HJCLDZGYOWYDHK-AWEZNQCLSA-N 426.826 3.619 0 1 IHAF COc1cc2nc(N3CCC[C@H](C(N)=O)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82126079 IBWFUCLIOYVFPV-AEFFLSMTSA-N 449.555 3.564 0 1 IHAF Cc1cccnc1N1C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)N(C)C1=O 95565547 MZLPAAGKLFKLQG-AWEZNQCLSA-N 426.826 3.619 0 1 IHAF COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccc2F)c1 95893912 HOUNTBOUHWREHQ-DSITVLBTSA-N 432.495 3.824 0 1 IHAF O=C1N(Cc2cccc3c2OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173042 IPMCDCHOUVXMRQ-UHFFFAOYSA-N 444.535 3.810 0 1 IHAF CCOc1ccc2nc(-n3c(=O)c4cccnc4n(-c4ccc(F)cc4)c3=O)sc2c1 103237497 ILVFLYHOSQCUMT-UHFFFAOYSA-N 434.452 3.684 0 1 IHAF Cn1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)c(Oc2cccc(C(F)(F)F)c2)n1 103290709 QMIYZNNDXFDHFO-UHFFFAOYSA-N 439.415 3.887 0 1 IHAF CCCNC(=O)OC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O 116832196 MMQFZHULFZKLSM-MRXNPFEDSA-N 449.939 3.748 0 1 IHAF O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1 167844470 LIFCTIRUKQXXCV-HXUWFJFHSA-N 447.367 3.832 0 1 IHAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCSc3cc(Cl)ccc32)CC1 253992279 UWXRLNVKNZEBFP-SAABIXHNSA-N 446.082 3.728 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@@H](O)C[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC=C3C[C@H](O)CC[C@@]31C)[C@]2(C)O 257532937 RMMINDRCVQZDMN-XWVNKYQNSA-N 429.645 3.598 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 299850461 SPOIYSFQOFYOFZ-VWXRBNIMSA-N 449.632 3.594 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)C[C@H]2CCCC[C@H]21 587027567 RZAUUHNPOINWPV-ZMYBRWDISA-N 445.566 3.946 0 1 IHAF CCOc1cc(/C=C\c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)ccc1OC(F)F 587129938 HOWRWUXHBFMTOF-LUAWRHEFSA-N 437.468 3.984 0 1 IHAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170078 NWCGHHRPGDTELO-HXUWFJFHSA-N 439.468 3.557 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1cc(I)cc(C)c1N)[C@@H](C2)C3=O 587428104 NJVNJLWLCKQPFN-IFXJQAMLSA-N 435.261 3.853 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(CCO)CC3)cc1Cl)CC2=O 587461618 LFRCGJJDWHUSFD-QHCPKHFHSA-N 444.959 3.819 0 1 IHAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587578133 MJQJFZAYDQCRFU-QMIHWGKISA-N 441.480 3.985 0 1 IHAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1cc(Cl)ccc1Cl 587649236 NCHLTFXJYMCQTF-UHFFFAOYSA-N 426.277 3.896 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3cc4c(nn3)CCC4)c(=O)c3ccccc23)c(O)c1 587665480 QSFKEBYCBMTIDT-UHFFFAOYSA-N 427.508 3.883 0 1 IHAF Cc1c(C(=O)C[C@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587720894 OPFWCSWKJCCDSO-YYSFKGJASA-N 430.268 3.898 0 1 IHAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc(Cl)cc2)cc1 653847615 CQHMMDSMGFHWBK-UHFFFAOYSA-N 430.932 3.861 0 1 IHAF CCc1nnc(-c2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2)o1 962625522 CRTQJZJMRNTMOP-FUHWJXTLSA-N 433.386 3.886 0 1 IHAF Cc1c(O)ccc2c1[C@H]([C@](C)(CNC(=O)OC(C)(C)C)c1ccccc1)N[C@H](C(=O)O)C2 963489875 IKCMEDVUGXISDH-NXQMDHLFSA-N 440.540 3.823 0 1 IHAF Cc1cc2c(cc1O)[C@](C)(c1cccc3c1OC(F)(F)C(F)(F)O3)N[C@H](C(=O)O)C2 963521348 BDYHUZPNMZBTME-UGSOOPFHSA-N 427.350 3.520 0 1 IHAF COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc([S@@](C)=O)n1 1857603125 XKAHTCZRKJCFJE-JGCGQSQUSA-N 445.548 3.886 0 1 IHAF Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 12574735 HKFYHWOSIFYVFO-QFIPXVFZSA-N 434.584 3.680 0 3 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cnc(N2CCN(Cc3cccc(F)c3)C2=O)s1 205219371 JTYWAJFDZOJSCI-UHFFFAOYSA-N 440.456 3.705 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CCOCC1 770882 VUTJFPSSEASUQN-PZJWPPBQSA-N 432.879 3.828 0 1 IHAF COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3cc(Br)ccc23)cc1 13742537 ZKVGLLJDIFUROH-UHFFFAOYSA-N 443.341 3.976 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]1[C@@H]2C 25206086 XLAGJGYXKBDIQM-KAERLUBRSA-N 432.571 3.809 0 1 IHAF CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(=O)c1cccs1)CC(=O)O 28958308 ORVWECBJFICHMX-UHFFFAOYSA-N 439.489 3.770 0 1 IHAF COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)cn2)cn1 40379421 OOTJIJWBKDCQFY-UHFFFAOYSA-N 449.536 3.590 0 1 IHAF Cc1cnc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1 68204857 FFSAGJUMWKQRRX-LJQANCHMSA-N 435.438 3.700 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NCc2cccc(OC(F)(F)F)c2)co1 82070508 JKQWGFSSEHJRCJ-CQSZACIVSA-N 447.413 3.983 0 1 IHAF C[C@H]1CCCN1c1ccc2[nH]c(=O)c(CCCCNC(=O)OCc3ccccc3)nc2n1 82231347 XUXJQYSLKXBPCV-KRWDZBQOSA-N 435.528 3.556 0 1 IHAF CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 88260539 WUUAVEZVOITAFJ-PXNSSMCTSA-N 443.396 3.521 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95873753 UNIZDRPZBYZPGT-CYXNTTPDSA-N 445.538 3.953 0 1 IHAF CC(C)Nc1cc(-n2c3c(c4c2CC(C)(C)CC4=O)CCN(C)C3)cc2c1C(=O)NCC2 98208235 SAYWXJCRCITRBW-UHFFFAOYSA-N 434.584 3.727 0 1 IHAF in-vitro O=S(=O)(c1ccc(Cl)cc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccnc2)cc1 100114260 WOSNQTGQLLFBJW-ZBYYUNFXSA-N 425.941 3.531 0 1 IHAF Cc1ccc(S(=O)(=O)NC(=O)OC(C)(C)C)c(-c2ccc(Cn3cncn3)cc2)c1 103244581 XSFYSQDVQCBDGI-UHFFFAOYSA-N 428.514 3.515 0 1 IHAF COc1cc2c(cc1OC/C=C/Cn1cc(-c3ccccc3)nn1)N=C[C@@H]1CCCN1C2=O 103244651 VPZFFXIOQDPPKR-UEKDZROGSA-N 443.507 3.909 0 1 IHAF O=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@H]2C1 116824411 BFBYOANVYPIWQB-NHCUHLMSSA-N 436.519 3.538 0 1 IHAF Cc1cc(NC(=O)c2ccc(F)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F 223534782 XACDJBVGVFXITK-KBXCAEBGSA-N 446.351 3.751 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257545172 SRTGQBIWSBCVSM-XWLBIVSPSA-N 448.644 3.735 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CC(=O)Nc5ccc(F)cc54)ncc23)ccn1 261148365 OJLXOBOJLPQLGT-QGZVFWFLSA-N 431.431 3.672 0 1 IHAF CCn1c(Nc2ccncc2F)nc2c([C@@H]3CCCN(C(=O)OC)C3)csc2c1=O 299825234 XSNLHLHGJSLJQA-GFCCVEGCSA-N 431.493 3.701 0 1 IHAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 299874689 BUQODQCLTTYGOJ-RVCNYPJRSA-N 445.487 3.859 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586944991 AJKFHNMKGAWDKN-NSHDSACASA-N 441.340 3.697 0 1 IHAF Oc1cc(O)nc(SCc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)n1 586967067 TYLOQDPIJZQRSO-UHFFFAOYSA-N 437.197 3.718 0 1 IHAF O=S(=O)(Nc1ccsc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(F)cc1 587170258 MFCSERZETDXATP-UHFFFAOYSA-N 443.407 3.992 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C=C(CO)OC=C1OCc1ccccc1Cl)[C@@H](C2)C3=O 587417550 CJRSODHCHXVGIF-GAJHUEQPSA-N 426.852 3.799 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842633 VEUAXXYIQKQYLF-BUXKBTBVSA-N 441.366 3.636 0 1 IHAF CCc1ccc(-c2cc(N3CCN(C)CC3)nc3c2ccn3S(=O)(=O)CC(C)C)cc1 653854441 LBZMBFXUYVOEEN-UHFFFAOYSA-N 440.613 3.851 0 1 IHAF COc1cc([C@@H]2NCCc3c(C(=O)O)cccc32)ccc1OCc1cccc(C(=O)O)c1 963132553 QTRYECQMWODQCQ-QHCPKHFHSA-N 433.460 3.906 0 1 IHAF O=C(O)COc1ccccc1[C@@H]1N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180631 QHMXNXVRQMAGOT-PXAZEXFGSA-N 429.778 3.511 0 1 IHAF CCOC(=O)CC[C@@]1(c2ccccc2OCC)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238405 YTPCCTVDSMMUFE-NVQXNPDNSA-N 448.519 3.819 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2c[nH]c3ccccc23)N[C@H](C)Cc2c(OC)ccc(OC)c21 963634103 JEMOMXNZTCEFAX-BZQUYTCOSA-N 436.508 3.751 0 1 IHAF CCOC(=O)C1(c2ccc3c(c2)nc2n3CCN[C@@H]2Cc2ccc(C(=N)N)cc2)CCCC1 1772592309 ILVLGGOEARRHPX-OAQYLSRUSA-N 445.567 3.582 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CC[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]32)c1 1772605501 JWCHVZKNVFIZEJ-QRWLVFNGSA-N 448.914 3.721 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(C(=O)O[C@]4(C)O)[C@@]3(C)[C@@H](O)C[C@H]12 2356741974 ICZJCUYQFKPVHU-CCHISRDWSA-N 432.601 3.951 0 1 IHAF CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2563159 DQHCVJQZPHDDTB-VZFJJVMASA-N 434.573 3.824 0 1 IHAF biogenic CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040730 FJLGYPLAODXTSV-SCWSEQNSSA-N 433.911 3.524 0 1 IHAF Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3ccccc3F)CC1)C[C@H](C)O2 6842326 OEWRVGDLUGJXGM-KRWDZBQOSA-N 425.504 3.870 0 1 IHAF CCOC(=O)[C@@H](CCCCn1cnc2c1NC=NC[C@@H]2O)c1cccc(Br)c1 13807346 JKIUINOMGZZBEO-IRXDYDNUSA-N 449.349 3.650 0 1 IHAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 29405097 IOWFHQFWJPQFCU-QGWGWZPUSA-N 436.936 3.710 0 1 IHAF Cc1ccc(C)c(COc2cc(NC(=O)c3ccno3)ccc2N(C)S(C)(=O)=O)c1 73222082 IVGWEKOWSQTNAI-UHFFFAOYSA-N 429.498 3.519 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC 82209613 GXHZRPONIAIBCQ-IRLDBZIGSA-N 446.588 3.800 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(C)c3)cc2)cc1 100093470 IKMOKKKSKBOEAK-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF Cc1cccc2c1c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C 101035088 BFAVMKAYKUEKSQ-UHFFFAOYSA-N 425.510 3.623 0 1 IHAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@@H]3CC[C@@H]2C3)cc1)[C@@H]1CCNC1 101092982 QSLYLGFILBHTHP-NQHRYMMQSA-N 433.596 3.726 0 1 IHAF COc1ccc2c(c1O)CCCC(CCC(N)=O)=C2c1cc(OC)c(OC)c(OC)c1 103247659 KHWTWSYYYAIIEO-UHFFFAOYSA-N 427.497 3.830 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119253947 FYRLHXNMINIDCB-YPOYLCIBSA-N 448.644 3.735 0 1 IHAF in-man O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1 207735812 GQUNMQSEAODYNV-INIZCTEOSA-N 442.388 3.754 0 1 IHAF CC(C)n1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)cn1 221624685 GFEZVIMLGYOWCZ-FQEVSTJZSA-N 447.461 3.541 0 1 IHAF O=C(O)CCNc1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccn[nH]1 224408156 IQQFRQJDULMWJG-UHFFFAOYSA-N 435.362 3.509 0 1 IHAF COc1cnc2c(Nc3ccc(Cl)c([C@@]4(CF)NC(=N)O[C@@H]5C[C@@H]54)c3)nccc2n1 473213518 WYOUKRVSNTYSBY-PGICJIBASA-N 428.855 3.538 0 1 IHAF C[C@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C=C(c2ccccc2F)NO1 587154070 CKDAVNMWBXPPLV-QGZVFWFLSA-N 427.379 3.787 0 1 IHAF CCC(C)(C)[C@@]1(C(=O)N2CCC[C@H]2C(=O)OC)CC(=O)c2ccc3c(c2O1)CCCC3 587519358 ZZWKIRVVVJPVPB-DFBJGRDBSA-N 427.541 3.870 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1cc(F)c(F)cc12 587574157 ZDRXQELKUOKXDR-UGKGYDQZSA-N 444.411 3.705 0 1 IHAF COc1ccc(Cn2cc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)nn2)cc1 587582128 OLTJKTWAKGLNPV-RDGATRHJSA-N 443.459 3.918 0 1 IHAF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596659 SHIBHKXDFXQKAX-OZXSUGGESA-N 447.487 3.936 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1nc3nonc3nc12 587790521 CKDAFOSJJCUJSW-YBYGRFCBSA-N 438.260 3.721 0 1 IHAF O=C1Cc2c(cccc2N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2)N1 653701047 HSNDKUASWXMOHD-UHFFFAOYSA-N 442.563 3.667 0 1 IHAF CCOC(=O)COc1cc([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)ccc1OC 962632188 OWLGRXLGRCQFKH-CMJOXMDJSA-N 429.513 3.620 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(-c3ccc4c(c3)OCO4)no2)N1 962979554 STVUNWIRAJNMON-ORAYPTAESA-N 434.782 3.690 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)C21[C@H]2CC3C[C@H]1CN(C3)C2 963905484 XPZXQIKBIWIGLI-VWNJDZCESA-N 426.557 3.798 0 1 IHAF O=C(c1nn(Cc2ccccc2)c2c1C[C@@H](NCCc1ccncc1)CC2)N1CCCCC1 1857575502 ZPJMFCCFWVLJLQ-QHCPKHFHSA-N 443.595 3.642 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@@H]2[C@H]1O 2356483560 OYVBJTTUCKSPOW-MAGFGMAKSA-N 444.616 3.534 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1cc(C(=O)O)ncn1 13832804 FZIQTCZRAFNKFO-UHFFFAOYSA-N 429.484 3.829 0 1 IHAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCN2CCCC2)ccc2c1CCCC2 14964431 DWHBDJNJFOKNCK-UHFFFAOYSA-N 443.569 3.572 0 1 IHAF COc1ccc(Oc2nc(NC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)nc(N(C)CCO)n2)cc1 82066454 SUNZWPVQTKGHEN-BXWFABGCSA-N 427.549 3.585 0 1 IHAF CCC/C=C/COc1ccc(C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1 100692463 CJJZKNPQCCVQGX-SNAWJCMRSA-N 431.452 3.961 0 1 IHAF O=C1COc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1 116476064 YBIHJNHOIHMJJN-UHFFFAOYSA-N 433.848 3.673 0 1 IHAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169350823 OXIXSNXQOJMFHN-ZJQURUERSA-N 443.385 3.994 0 1 IHAF CC(=O)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1 211106684 MHBVMQSXQLYCRO-UHFFFAOYSA-N 435.915 3.773 0 1 IHAF CC[C@@H](COC(C)=O)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(OC)c2=O)[C@H](C)C[C@@H]1C 238789593 HUJYPQDJLWLYGI-VWCPFRDSSA-N 443.540 3.971 0 1 IHAF COc1ccc(NC(=O)CSc2nc3ccc(OCC(F)(F)F)nc3[nH]2)cc1OC 299820031 FCVPBPGNXIDXPQ-UHFFFAOYSA-N 442.419 3.647 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299883335 RDVNVFCMIYRLDP-KIFXHHALSA-N 449.576 3.626 0 1 IHAF FC(F)(F)c1cc(C2CC2)n(Cc2nc3cc(I)cnc3[nH]2)n1 587117080 DJQWRTQIEXCXKF-UHFFFAOYSA-N 433.175 3.704 0 1 IHAF Nc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1CC(=O)O 587250706 XMEGFIVHRLUPND-UHFFFAOYSA-N 425.080 3.964 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332458 AFPJOAFMKBTOKG-WIOPSUGQSA-N 446.434 3.997 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCOCC3)c(C(=O)OC)c1)CC2=O 587476633 WBUABMDADZPVMR-JOCHJYFZSA-N 425.481 3.674 0 1 IHAF COc1cc(OC)c2c(c1)C(=O)N(C1CC1)C(=O)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587517803 VNIPXMXTMDFMGF-SANMLTNESA-N 447.487 3.588 0 1 IHAF C[C@@]1(Cn2cc(C(F)(F)F)ccc2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555332 KMMBOEUQQDAMRK-NQIIRXRSSA-N 431.366 3.993 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587767556 RPXCJGVVDKEOPM-RNODOKPDSA-N 433.321 3.684 0 1 IHAF O=S(=O)(c1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1)N1CCOCC1 587956352 YCGOHPJLTMNJDS-JOCHJYFZSA-N 447.560 3.958 0 1 IHAF CCOC(=O)CCCC[C@]1(c2ccc(OC)c(OC)c2OC)NCCc2ccc(O)cc21 963341642 OCUQOOUIDNRSKJ-RUZDIDTESA-N 443.540 3.931 0 1 IHAF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3Cc4c(O)cc(CO)c(CO)c4O[C@@]3(C)CC[C@H]2C1(C)C 2356336876 RIYSRJBAAXWICD-CLCBZUSPSA-N 432.557 3.855 0 1 IHAF CCCCn1nnnc1[C@@H](c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 72135788 QZZJBTHAPQLPKK-HXUWFJFHSA-N 437.573 3.604 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCC(C)(C)CO)cc1 770979 AICQKJOWCHVQAK-JTHBVZDNSA-N 440.540 3.711 0 1 IHAF O=C(NC[C@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1c(F)cccc1Cl 776966 URTGOJVCLCOQMJ-JTQLQIEISA-N 425.243 3.538 0 1 IHAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4076104 HWAONOKORRGGAQ-ARUPGFDUSA-N 430.932 3.964 0 1 IHAF Cn1c2cc(Cl)ncc2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 13559678 XYFYDMWBHKXERO-UHFFFAOYSA-N 442.901 3.813 0 1 IHAF COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13650830 DFJKLTLXNZYVRM-UNMCSNQZSA-N 430.932 3.515 0 1 IHAF Cc1cc(C)c2nc(O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@@H](C)C3)cc2c1 13831847 FCMYNNFNLZEDLH-MPHOGZCYSA-N 436.560 3.544 0 1 IHAF Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccccc4)C(=O)O)c(C)c3cc12 26772023 DQIWYYPJKGGUIL-HXUWFJFHSA-N 433.460 3.819 0 1 IHAF biogenic Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1 26944781 PSYRTWUKQHIIKF-UHFFFAOYSA-N 428.964 3.721 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@H]4[C@H](C2)N(CC2CC2)CC[C@@]314 28095508 UXRPJOLTEOYLAV-KPRONASWSA-N 443.543 3.823 0 1 IHAF Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCCC3)CC2)cc1 58581335 JPKXYHFSWDFHJS-XMMPIXPASA-N 434.563 3.900 0 1 IHAF O=C(NCCCN1CCCC1)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085309 DIOJLAMMZUDCFC-IBGZPJMESA-N 447.004 3.670 0 1 IHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCC(C)(C)C)c2cc1OC 82129090 MSLYNWSCOHKEGG-UHFFFAOYSA-N 429.565 3.920 0 1 IHAF CCc1sc(C(=O)CCc2cc(C)c(OC[C@H](O)CO)c(C)c2)c2c1C[C@@](C)(O)CC2 103258576 FUKYKRAYQQPHTD-CJAUYULYSA-N 446.609 3.715 0 1 IHAF CN(C)CCn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(Cl)cc2)CC3)cn1 141184027 STWOROGVGGTSQW-UHFFFAOYSA-N 448.962 3.798 0 1 IHAF COc1cccc(CN(C)C(=O)Nc2ccc(-c3cn[nH]c3)cc2N(C)CCN(C)C)c1 142776866 BAHXPIWYZSSLOJ-UHFFFAOYSA-N 436.560 3.747 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@]4(OC)CC[C@]5(C[C@@H]4[C@@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 195517596 GUFHEIAUPRGDNQ-UAXHPUFNSA-N 427.585 3.594 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@H]1[C@]2(C)O 255220292 IUKLSMSEHKDIIP-UQVSEKRPSA-N 431.661 3.678 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3Cl)C2)cc1 261081154 BSHKCSWNBKHAJG-IFXJQAMLSA-N 430.936 3.774 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)cc1 299885290 VFTNGQJIZJUCOT-QPJICYPMSA-N 429.948 3.897 0 1 IHAF CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)c2ccnn2-c2ccccc2)cc1Cl 473158392 WLMCTOBMFJPCQP-UHFFFAOYSA-N 445.310 3.592 0 1 IHAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2cc3c(cc2[nH]1)OCCO3 586944995 APTLBUQFBNCEKE-UHFFFAOYSA-N 433.536 3.603 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)ccc1Cl 586963345 IPPOXGUHPGCWBF-UHFFFAOYSA-N 439.932 3.632 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CNC(=O)[C@@H](C)Oc3ccccc3)nc2c1 587225798 UTQUMDFRSWKDTP-GFCCVEGCSA-N 446.301 3.586 0 1 IHAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578130 MJQJFZAYDQCRFU-BOUXLOLZSA-N 441.480 3.985 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587731799 ZZFUPKQXNKEQPT-GIPWTMENSA-N 438.268 3.637 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSc2nnc(N)s2)(C2CC2)N1 587852771 IRRNZBHKIRPOMI-ZKANADHPSA-N 429.384 3.954 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@@H](COC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1 653803742 RMMLLFJUWGLOAK-HMVXJTIPSA-N 446.547 3.890 0 1 IHAF COCCN(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963179009 PCQLSBIFNXZIJG-KBXCAEBGSA-N 443.853 3.525 0 1 IHAF CN1CCc2c(Br)cccc2[C@@]1(C)[C@H]1CN(C(=O)OC(C)(C)C)CCO1 963289661 QBONKOZYMJWEJL-XLIONFOSSA-N 425.367 3.788 0 1 IHAF O=C(/C=C/c1cncc(F)c1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1 1772607542 SPFRZBQLMQBEJM-FPYGCLRLSA-N 447.514 3.903 0 1 IHAF C[C@@H]1OCC2(CCN(c3cnc4c(-c5cccc(Cl)c5Cl)n[nH]c4n3)CC2)[C@@H]1N 1857573362 HNONCNSCKGVMAR-BBATYDOGSA-N 433.343 3.659 0 1 IHAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@@H]1O 2356557654 VRCNIKFDZXTVPH-FGCOXFRFSA-N 448.556 3.683 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)OC)[C@@H]21 2356762230 IRRZYVXSAWTHTE-DYHPLMJYSA-N 438.605 3.884 0 1 IHAF CC(=O)N1c2ccccc2N=C(c2ccc3c(c2)OCO3)[C@H]1C(=O)NCc1ccccc1 103113837 ZIJOQQYPBPYPCA-DEOSSOPVSA-N 427.460 3.588 0 3 IHAF COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 600479 CPVZPPFHQBIJNB-QGZVFWFLSA-N 427.932 3.701 0 1 IHAF COc1ccccc1-c1nnc(C2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)o1 9639867 ZLWLSNSMZYYVSG-UHFFFAOYSA-N 433.917 3.967 0 1 IHAF COc1ccc(CN2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 12079706 NCXSWEJEGNUSAF-HXUWFJFHSA-N 433.556 3.949 0 1 IHAF CNC[C@]1(C)CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27524728 LGEBSQDIPFVMGE-FQEVSTJZSA-N 441.425 3.628 0 1 IHAF CN(C(=O)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1)c1ccccc1 45283531 YEQCPIHPQUSWMC-FQEVSTJZSA-N 442.527 3.705 0 1 IHAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(CN)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 49089460 QOEVCWFWDVYTLJ-BABHDUFESA-N 435.649 3.895 0 1 IHAF COC[C@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1 71340968 UUSJYXOZYGQPOK-RBBKRZOGSA-N 448.567 3.754 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccco1 82142703 WBWYHPGXTODZFR-UHFFFAOYSA-N 438.528 3.864 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccccc1)[C@H](c1ccccc1)CN2 82208508 VGUHTSUHIGXGFZ-QFIPXVFZSA-N 442.494 3.824 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95797484 LSELXQAPRLUSPO-JBRSBNLGSA-N 445.494 3.696 0 1 IHAF C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc3c(c2)NC(=O)[C@@H](N2CCCCC2)S3)C1 104194322 IDTSOTQCVWNYBM-XFAGBWLFSA-N 444.645 3.641 0 1 IHAF O=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1)N1CCCC1 140159499 TURYFLTVSFUKST-LSDHHAIUSA-N 441.486 3.827 0 1 IHAF Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(-c4ccccc4)[nH]c(=O)c2)C3)c1Cl 169351708 WRVFXPZXOQOKNP-VBUUOAMHSA-N 437.931 3.677 0 1 IHAF CC(=O)Oc1cccnc1C(=O)OB(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1 195158182 NNGPKFCRCFXTIH-UHFFFAOYSA-N 442.107 3.893 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(O[C@H]3CCN(C)C3)n2)on1 203006766 WKKMEAJHMPXJKK-HNNXBMFYSA-N 438.536 3.627 0 1 IHAF CCn1cc(-c2cnc3ccc(N(CCNC)c4cc(OC)cc(OC)c4)cc3n2)cn1 204152329 ZNKBNXVWLPQHKJ-UHFFFAOYSA-N 432.528 3.888 0 1 IHAF COc1ccc(-c2nc(C(N)=O)c(-c3ccc(N4CCNC(C)(C)C4)cc3)o2)c2cc[nH]c12 205428401 VGNWKKQVJCEBCJ-UHFFFAOYSA-N 445.523 3.786 0 1 IHAF Cc1ccc(CNC(=O)[C@@H](CCCN)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1 206780332 CIQGETKTCDBNGU-JOCHJYFZSA-N 438.620 3.921 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(F)(F)C3)cc2F)cn1 212121851 TWVCCSKJSRLOCK-UHFFFAOYSA-N 434.443 3.562 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 253652044 UHVYQXVESKIWOH-ZCYQVOJMSA-N 438.524 3.600 0 1 IHAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(Br)ncc(F)c3[nH]2)cc1 586939102 NAZHTSHXGQGYBR-VIFPVBQESA-N 427.299 3.603 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)cc1 586943637 BPRDTYLQCXUABF-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cnc(Cl)[nH]c-2n1 587140132 CJQNVSXTTMCTAM-GFCCVEGCSA-N 432.308 3.816 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587767812 JURAXSMRLFIHAT-ZXNZOMRRSA-N 446.320 3.700 0 1 IHAF COC(=O)c1ccc(-n2c(O)cc(-c3ccc(OC)cc3)c2O)c(O[C@@H]2CCOC2)c1 587924854 MCDVQPSADKFGNK-QGZVFWFLSA-N 425.437 3.518 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587946829 YOXFGDKZLMZYLR-INIZCTEOSA-N 445.443 3.714 0 1 IHAF CC(C)(C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)C(=O)O 962729684 JHVCWWUHCNNJCD-ZHRRBRCNSA-N 449.425 3.806 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@](CC(=O)C(F)(F)Br)(c2ccccc2)N1 962925590 WCAOIIWPNZNWOR-KSSFIOAISA-N 442.231 3.615 0 1 IHAF COc1ccc(C)cc1[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960228 FLPYRCZMONOCDZ-YCRPNKLZSA-N 439.842 3.643 0 1 IHAF Cc1cc(OC2CN([C@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)ccc1Cl 1772611098 CREKVXXWFXNRSC-CQSZACIVSA-N 443.935 3.669 0 1 IHAF COc1ccccc1/C=C/C(=O)N1CCC/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O 1857561603 WMOKPUUUUWMFEF-OTIKAVQOSA-N 437.492 3.967 0 1 IHAF CC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c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c2cc([C@H](O)CC(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)ccc2O1 2356772545 ASZULYQAYUVSAR-WZONZLPQSA-N 426.509 3.877 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NCCN1CCOCC1 4213462 KJISPDWIPFGRJN-SFTDATJTSA-N 439.959 3.941 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cnc2ccccc2c1 13589854 QFKUSQAZTJARJC-HSZRJFAPSA-N 439.471 3.913 0 1 IHAF O=C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)N(c2ccccc2)c2ccccc2)C1 26673650 YNCMCGQSICQBOE-DEOSSOPVSA-N 427.504 3.947 0 1 IHAF CC(C)c1c(-c2nnco2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12 29127780 SFRSGGPEGXPGFO-UHFFFAOYSA-N 439.426 3.817 0 1 IHAF CCCSc1ccc2c(c1)nc(NC(=O)OC)n2COC(=O)c1ccc(CN)cc1 36402538 YLRCAGAESBSTNO-UHFFFAOYSA-N 428.514 3.990 0 1 IHAF CNC(=O)C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 40848153 SDYJEUJNTJEGGY-HNNXBMFYSA-N 429.887 3.903 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@H]2CCCN2C)co1 82069235 ZQNGGUHIOXLZSB-IFMALSPDSA-N 447.535 3.629 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95877051 RPTGGNGSRVNLFR-CCDWMCETSA-N 434.584 3.625 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)[C@H]3CCOC3)CC2)cc1)N1Cc2ccccc2C1 166765642 CVPMKNXPNRFEJM-FQEVSTJZSA-N 435.524 3.641 0 1 IHAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709554 GEDLIQQLOGAIBY-MGPUTAFESA-N 431.483 3.970 0 1 IHAF CC(C)n1ncnc1-c1cn2c(n1)-c1cc(CN3CCN(C(C)(C)C)CC3)ccc1OCC2 203779802 MBNYACZBQVCQMH-UHFFFAOYSA-N 449.603 3.698 0 1 IHAF COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCF)cc1 215586710 OBUZUDQXWGKOIL-UHFFFAOYSA-N 432.498 3.666 0 1 IHAF Cc1ccc2c(ccc3nc(-c4cc(S(=O)(=O)NC[C@H]5CCCO5)ccc4C)[nH]c32)n1 586945364 HEUNQYBFBPJYKI-MRXNPFEDSA-N 436.537 3.852 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(OC(F)(F)F)cccc3[nH]2)cc1 586947034 RHXMUVMNJLXXRF-ZDUSSCGKSA-N 441.431 3.586 0 1 IHAF CCCc1sc(N)nc1-c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587013128 IFNGOTZHDJBYHP-UHFFFAOYSA-N 443.554 4.031 0 1 IHAF CCS(=O)(=O)c1ccc2nc([C@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)[nH]c2c1 587111403 BXCVWZBLCHCHDS-LJQANCHMSA-N 439.459 3.775 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(Cl)cnc(Cl)c2[nH]1 587121164 VQWYSUJKAFRXKI-UHFFFAOYSA-N 431.205 3.689 0 1 IHAF C[C@@]1(CSc2nnnn2-c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607502 MWCIPXGGGFFADY-CVDCTZTESA-N 446.488 3.881 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762116 XFVGHYWPBPUZOW-ASSNKEHSSA-N 444.304 3.831 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(F)ccc3s2)CC1 653807584 UZNZRPAPICWHIG-KRWDZBQOSA-N 443.577 3.805 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cc(-c3ccc4c(c3)OCO4)no2)N1 962979549 STVUNWIRAJNMON-BFUOFWGJSA-N 434.782 3.690 0 1 IHAF CC(C)[C@@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2 1381313 XAIAOEBAVMVAKH-CQSZACIVSA-N 431.297 3.676 0 3 IHAF Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C 12570739 QXUIRXVRLULLCN-JOCHJYFZSA-N 434.584 3.680 0 3 IHAF CC[C@@H](c1nnnn1-c1c(C)cccc1C)N1CCN(c2cccc(C(F)(F)F)n2)CC1 95567482 GBCVFTZFMLFZRJ-KRWDZBQOSA-N 445.493 3.966 0 3 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 773041 LFXZIOOPHHWIRB-ZFGLAFRWSA-N 446.954 3.703 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCN1CCOCC1 4212478 CVOXNWWNRXJUFU-XZOQPEGZSA-N 431.577 3.548 0 1 IHAF C=CC(C)(C)n1cc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21 13430462 XMXNEUOHSHGXTJ-PKTZIBPZSA-N 440.547 3.812 0 1 IHAF biogenic COc1cc(I)ccc1OC[C@@H]1CN(Cc2ccccc2)CCO1 13579605 ZUEUSOPEOZVFIR-KRWDZBQOSA-N 439.293 3.580 0 1 IHAF O=C(CCCCc1ccc2c(n1)NCCC2)NC[C@H](C(=O)O)c1cnc2ccccc2c1 13860628 FIEWTBHPTPMJPY-NRFANRHFSA-N 432.524 3.685 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]3(C)[C@@H]1C2 14858267 XTSSAALSNSPVIH-SPURNAMPSA-N 428.525 3.904 0 1 IHAF endogenous,in-man Sc1nnc(CO[C@@H](Cn2nnnc2Cc2ccccc2)c2ccc(Cl)cc2)o1 40402219 CFCSQCDRQFBPKC-INIZCTEOSA-N 428.905 3.547 0 1 IHAF COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12 43011948 HJAMHEUHISNRJU-KRWDZBQOSA-N 436.511 3.620 0 1 IHAF CN1CCc2nc(C(=O)Nc3ccccc3CNC(=O)c3ccc(Cl)cc3)sc2C1 66075992 HIUBAQDTTOMPHN-UHFFFAOYSA-N 440.956 3.967 0 1 IHAF COc1ccc(CNc2nc(N(C)C[C@H](O)c3ccccc3)nc3c2NCN3C(C)C)cc1 70719157 SXMJHMZXVCFDNE-NRFANRHFSA-N 448.571 3.865 0 1 IHAF O=C(O)CCCSCCN1C(=O)OC[C@@H]1/C=C/[C@@H](O)Cc1cccc(C(F)(F)F)c1 82152840 JSMUWCDLWMNLAD-YMPXZSTISA-N 447.475 3.584 0 1 IHAF CC1(C)C[C@@H](NCCc2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 82177671 RKSYVXCWFWTRJO-JOCHJYFZSA-N 426.532 3.857 0 1 IHAF Cc1ccc(Cl)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c1 95556303 RYIJYVVOLJDIOC-SFHVURJKSA-N 429.929 3.988 0 1 IHAF CCc1[nH]c2nc(Sc3ccc4cncnc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95588623 XZOQZFHFYYFURQ-GFCCVEGCSA-N 425.949 3.806 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1 100286742 RXSZVATZOHGMCK-ROUUACIJSA-N 427.913 3.640 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1F)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2 101102681 AGGRAAZXMDOZHP-XFNGAMCFSA-N 443.968 3.745 0 1 IHAF COc1cccc(OC)c1OCCN[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 103221483 CPPNESLQAPIAFO-DEOSSOPVSA-N 435.520 3.989 0 1 IHAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccncc2)nn1CC(=O)O 103237920 BHGWXVLZDFTYFZ-UHFFFAOYSA-N 447.516 3.762 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(Cl)nc4)cc23)CC1 113207252 OQKMODGWIYUONY-UHFFFAOYSA-N 447.926 3.523 0 1 IHAF N[C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)NCc2ccccc2)cc1 166140954 PILDZWLLMBHVDL-RBZQAINGSA-N 428.536 3.550 0 1 IHAF O=C(CNC(=O)COc1ccc(Br)cc1)NCc1ccc(Cl)c(Cl)c1 200151346 JRVGQZOVEXJARK-UHFFFAOYSA-N 446.128 3.567 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ccncc3)c2)c1 205653275 KQPLEQHOKPZPHW-HSZRJFAPSA-N 439.519 3.721 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2nccc(Br)c2[nH]1 587000631 RQGANBBLHIOPGX-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF COC(=O)[C@@H]1C[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc2O1 587372261 OWPUDEJRZHMNEF-PXNSSMCTSA-N 432.270 3.525 0 1 IHAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515931 XWKIWWDEBKGDHS-KCWPFWIISA-N 447.531 3.881 0 1 IHAF O=C(C1CCN(c2ncccn2)CC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661968 VDTVCTHIHQNCEF-UHFFFAOYSA-N 429.455 3.549 0 1 IHAF NNc1nc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2s1 587662778 QTWIXUXJADEZPU-UHFFFAOYSA-N 431.452 3.786 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587775880 AIUXTMUETLIFOB-PYDTXJQDSA-N 433.321 3.887 0 1 IHAF CC[C@@H](C)C=C(C)c1cc2cc3c(c(O)c2c(=O)o1)C(=O)[C@@](O)(CC(C)=O)C(OC)=C3 2356812113 BSAREYHEZFOODA-OIRASMEMSA-N 426.465 3.842 0 1 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2c3ccccc3C[C@@H]2C)C[C@H]1C 2459387 GZALJNVFMYKZKT-OLZOCXBDSA-N 449.370 3.887 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4043500 HEVFSAXKFSPSSB-PZJWPPBQSA-N 433.911 3.790 0 1 IHAF C/C=C\[C@H](CC(=O)O)CN1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 5923642 NYLYHAJBSAZDTF-REZDTGBDSA-N 429.460 3.802 0 1 IHAF O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2cccc(F)c2)CC1 13823482 GZVYNCBPEHDVIB-UHFFFAOYSA-N 425.529 3.700 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)CC2)c1C 16041550 IYVNGAUMUARQSV-QUHDGVNNSA-N 438.612 3.710 0 1 IHAF biogenic COc1c(OC(C)=O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 27653008 OQNXQFMAEZAEKM-KRWDZBQOSA-N 443.521 3.502 0 1 IHAF NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 28089087 BEIQTGVHNZJBMA-UHFFFAOYSA-N 430.295 3.856 0 1 IHAF CCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1 28885295 FDFGUMJFQZVBLS-UHFFFAOYSA-N 441.495 3.795 0 1 IHAF CCCN(CCC)C(=O)C1=C2c3ccccc3[C@H]3C=CC=C(N=C1N1CCN(C)CC1)[C@@H]23 29341076 AFARUHBYSUPYBG-OFNKIYASSA-N 430.596 3.915 0 1 IHAF NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2CCN(C3CCOCC3)CC2)cc1 66263317 KNCBWLPRVGFIGB-UHFFFAOYSA-N 448.611 3.603 0 1 IHAF Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1 84728210 XNLIHMAFOZJPBG-HNNXBMFYSA-N 444.413 3.522 0 1 IHAF Cc1ncsc1C(=O)N1CCC(CCCCNC(=O)c2cc3cnccc3[nH]2)CC1 96283434 CSHKAYNRMWZXLU-UHFFFAOYSA-N 425.558 3.780 0 1 IHAF COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3[nH]c4ccccc4c23)CC1 96939756 GYUSVTHARXVPOC-LJQANCHMSA-N 431.536 3.892 0 1 IHAF COc1cc2c(cc1OC/C=C\Cn1cc(-c3ccccc3)nn1)N=C[C@@H]1CCCN1C2=O 103244643 VPZFFXIOQDPPKR-VOFKWLDRSA-N 443.507 3.909 0 1 IHAF COc1cc(F)c2c(c1)[C@]1(N=C(N)n3ccnc31)c1cc(-c3cccnc3F)ccc1O2 147761317 VNEGKSKZUFSXDG-HSZRJFAPSA-N 431.402 3.806 0 1 IHAF CNC(=O)c1cccc(NC(=O)c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)c1 167596622 VWRNHQSDWSNRTO-UHFFFAOYSA-N 432.455 3.985 0 1 IHAF Oc1cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(O)n1-c1cccc(Cl)c1 169688368 KORFTYXQCNWBGC-UHFFFAOYSA-N 427.888 3.593 0 1 IHAF COCCOc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(SC)cc1 169696316 UBRKIHUMTQKGPQ-RTWAWAEBSA-N 441.549 3.932 0 1 IHAF CC(=O)COc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 202091220 LYCKUXMBYDCHSH-SANMLTNESA-N 444.462 3.606 0 1 IHAF Cc1nc([C@@H]2C[C@H]2c2nc3ccccc3n2C)cc(-n2nc(C)nc2C2CCOCC2)n1 205296865 PLOZNUITDLIBFH-QZTJIDSGSA-N 429.528 3.726 0 1 IHAF CN(Cc1nc2ccc(Br)c(F)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929649 XGXXSZYNORQHAQ-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF Brc1cnc(NCc2ccccc2)c(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c1 587000257 KKQAXCBJJLBZCX-UHFFFAOYSA-N 447.300 3.975 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350135 JXFNZEHJFGYCPB-WIOPSUGQSA-N 434.419 3.918 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(-c3ccc4c(c3)OCCO4)nc3ncccn13)O2 587394744 ZXOXBIGPQYARLX-FQEVSTJZSA-N 428.448 3.765 0 1 IHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23CC(=O)c2cc(C)cc(N)c2O3)N1C(=O)OC(C)(C)C 587400541 QNQBYXCHSUHBNP-DWPPIXFLSA-N 444.528 3.632 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)CC2=O 587492352 OFQYHYCXFLANGC-IPBJYNAHSA-N 446.521 3.567 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773603 KFEMLCOACKJCPW-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@H]3CNc4ccccc43)c2)CC1 1772621737 SFLDCAFMWCIXBE-QFIPXVFZSA-N 434.584 3.961 0 1 IHAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(CC3CCCC3)n2)cc1C(F)(F)F 1857747141 FRMSPLJADYKMDF-LFUKPOHLSA-N 447.505 3.780 0 1 IHAF Cc1cc(Nc2nn(C3CC3)c3ccc(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911586347 VOZHDUPAQIJSTJ-UHFFFAOYSA-N 430.505 3.583 0 1 IHAF CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O 2356595729 QZBVUJFNAUZPBE-ZNZNTZTOSA-N 434.529 3.796 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214931 BZDZVTSSRZLCRE-PKTZIBPZSA-N 429.561 3.838 0 1 IHAF Cc1ccc(CNC2CCN(c3ccc(C(=O)N4CCC[C@@H](CO)C4)cc3)CC2)cc1F 12158365 QPMLFHVJJACVQW-OAQYLSRUSA-N 439.575 3.737 0 1 IHAF COc1cc2ncnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c2cc1OC 13474812 WRVCEMQBWLVDCT-UHFFFAOYSA-N 443.960 3.819 0 1 IHAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1 13761475 PICHQRVDTXJGHA-RUZDIDTESA-N 432.428 3.528 0 1 IHAF C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 22941447 WSHBIOWJEQBSLU-KRWDZBQOSA-N 433.474 3.681 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Oc3ccc(Br)cc3)c2=O)c1 43123097 QSYAYDRWELDNEK-UHFFFAOYSA-N 443.297 3.519 0 1 IHAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1 64503938 VTBMIJKQBFVILM-AWEZNQCLSA-N 426.956 3.576 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1 72178801 OUCKZVRLUAQTBL-UHFFFAOYSA-N 444.539 3.909 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)N3CCCCC3)C(C)C)cs2)c1 82082349 GDMVVBHTWMCSMS-IBGZPJMESA-N 431.558 3.594 0 1 IHAF O=C1c2cc(O[C@@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21 82157327 APEMGXJASZBCBS-CLJLJLNGSA-N 430.548 3.844 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@H](c1ccccc1)CN2 82209147 HJLOILYNGFKHNY-FQEVSTJZSA-N 448.523 3.886 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 82219739 JNADESSOPKAWLA-SSYDNBDISA-N 442.478 3.954 0 1 IHAF Cc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 84324231 HLVAOWTYCSGYKJ-AOYPEHQESA-N 441.575 3.762 0 1 IHAF O=C(O)CCc1sc(/C=C2\NC(=O)CS2)nc1-c1sccc1Br 95602959 MWEVEYGFEQRSOB-BJMVGYQFSA-N 431.358 3.813 0 1 IHAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(Cl)c[nH]c4c3)CC1)C2 96283397 NBERUINIYGXIFE-UHFFFAOYSA-N 439.947 3.734 0 1 IHAF O=C(CCCCCCCCCCOc1ccccc1)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O 101065792 ORRAJFZAGJBOIW-PGRDOPGGSA-N 436.501 3.733 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccccc1 116880427 HAABSCYMCZRVTB-GRGXKFILSA-N 434.584 3.517 0 1 IHAF CCS(=O)(=O)c1nc(-c2ccccc2)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 118748545 ORXLRIPWJGQAGY-UHFFFAOYSA-N 446.532 3.749 0 1 IHAF Cc1ccc(C(=O)N2CC(F)(c3ccc(C#N)cc3)C2)cc1-c1nc(CCO)[nH]c1Cl 220791738 RSZFPADAXWRVFY-UHFFFAOYSA-N 438.890 3.766 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N[C@H](C)CN(C)C 299882141 PFOQUVBCDAJBSW-MAODMQOUSA-N 449.592 3.793 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299886647 XOAFWDATDIDAKC-JEWAVWJGSA-N 446.954 3.703 0 1 IHAF CC[C@@H]1c2ccc(O)c3c2[C@@]24CCN(C)[C@H]1[C@]21C=C[C@@](OC)([C@@H](C(C)(C)O)C1)[C@]4(C)O3 504581638 WFNORGSBXRKKDN-FYJKXJOTSA-N 425.569 3.725 0 1 IHAF biogenic CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1cccc(CC(N)=O)c1N)CC2=O 587472724 LPMFFEQDZLABKL-AREMUKBSSA-N 430.504 3.864 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@H]1C(=O)OCC)CC2=O 587473890 CSHAPBZGRMPAQT-WMZHIEFXSA-N 433.501 3.621 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587757203 OAUYBIPEKCVUPC-GIPWTMENSA-N 438.341 3.977 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587763455 ZHHHLZJGBNGIDV-YNKQFZHNSA-N 441.341 3.990 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587797576 MIVJJDRPLWVKEX-MPBGBICISA-N 444.341 3.716 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(-c2cn(C)nc2C)on1 587862941 MHYCUASTGULBQG-UHFFFAOYSA-N 431.374 3.963 0 1 IHAF CC(C)CCN1C(=O)[C@@H](Cc2ccc3c(c2)OCO3)[C@H](Cc2ccc3c(c2)OCO3)C1=O 653727891 GUIUBBUVPRENBY-OALUTQOASA-N 437.492 3.577 0 1 IHAF COc1ccc(-c2n[nH]cc2[C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962672158 SQFOLCZUOBVTIU-WIOPSUGQSA-N 428.492 3.822 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230929 QZAQPQPOOPCGQE-OZXSUGGESA-N 426.472 3.794 0 1 IHAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(Cl)cnc32)cc1NC1CCC1 1772647920 HFRBZDDRCKXFEE-GOSISDBHSA-N 445.926 3.877 0 1 IHAF Cc1cc(C(F)F)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12 1857576252 VKCJFWAWBORFRI-UHFFFAOYSA-N 445.539 3.507 0 1 IHAF CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1cc(OC)c(OC)cc1OC 1857598098 AUVVWHPVXFXMKR-UHFFFAOYSA-N 428.437 3.883 0 1 IHAF CC(C)CCC[C@H](C)CCSc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857607777 UBHSHZHZSHKFCU-HNNXBMFYSA-O 440.459 3.600 0 1 IHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2ccc(N3CCOCC3)c(F)c21 1857629959 HRYXAUMMFBKUOZ-UHFFFAOYSA-N 437.515 3.707 0 1 IHAF CS(=O)(=O)c1ccc([C@@H]2C(c3ccccc3)=NO[C@]23COc2ccccc2C3=O)cc1 1857633430 GYZJUILUWRJEPQ-ZJSXRUAMSA-N 433.485 3.622 0 1 IHAF COc1ccc(-c2cnn(C(C)(C)C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1OC 205234574 VDENPUXTBXIGFG-UHFFFAOYSA-N 448.567 3.647 0 3 IHAF COc1ccccc1CCn1c(-c2ncccc2O)nc2ccnc(C(F)(F)F)c2c1=O 43120229 IFZAYKPXZGFSLR-UHFFFAOYSA-N 442.397 3.829 0 1 IHAF CC(C)C(=O)c1c(O)cc(O)c([C@H](C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O 49600238 HWEJNHCHMKSFET-AWEZNQCLSA-N 432.513 3.771 0 1 IHAF biogenic Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@H](C)N3CCOC(C)(C)C3)ns2)n1 64528195 GYSSDDZQJMWYJT-AWEZNQCLSA-N 438.561 3.800 0 1 IHAF CC(C)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cc(F)cc(F)c1 101162877 BQMOKZAFKQYYAS-QGZVFWFLSA-N 443.450 3.521 0 1 IHAF CCC(=O)[C@H](C)C(=O)[C@@]1(C)Cc2ccc(OC)c3c2N(C1=O)c1cccc(C(=O)O)c1N3 102016831 DZJVZDFFAGPUDR-FNODVLLQSA-N 436.464 3.862 0 1 IHAF CNC[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 143472567 WOMMZBUTSGSONX-LADGPHEKSA-N 442.625 3.503 0 1 IHAF C[C@H](Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 146476354 DULGHLDQYKRXTJ-IGSRQBSMSA-N 431.381 3.880 0 1 IHAF O=C(NC[C@H]1CCC2(CCNCC2)CO1)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 166963012 YPTHZOBIRSGTCS-HSZRJFAPSA-N 448.567 3.513 0 1 IHAF CCOc1cc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687198 YZESJOSEJKOJRJ-FCHUYYIVSA-N 433.460 3.578 0 1 IHAF N#Cc1cccc(-c2nn(Cc3ccc(F)cc3F)c3c2CN(C(=O)[C@H]2CCOC2)CC3)c1 204903350 HUFBPECTFKXABN-IBGZPJMESA-N 448.473 3.669 0 1 IHAF CN(Cc1nc2ccc(Br)cc2[nH]1)C(=O)Cn1c(=O)oc2ccc(Cl)cc21 221127995 HSTHSNCKBLQYMV-UHFFFAOYSA-N 449.692 3.545 0 1 IHAF CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@](C)(CO)[C@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C 255280499 XIIQNPDBQYQJDK-ATIUVQQJSA-N 430.677 3.683 0 1 IHAF C[C@]12CC[C@](O)(C[C@H]3CO3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846903 JRGHECNPRSSSIR-NGOGYNQDSA-N 430.585 3.763 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 587042187 JHZHCAAMXLTDTJ-GOSISDBHSA-N 441.509 3.645 0 1 IHAF CC[C@H](c1nc2c(Br)ccnc2[nH]1)n1cc(I)c(C)n1 587186140 SFZPKMCMRBZAHA-SNVBAGLBSA-N 446.090 3.829 0 1 IHAF O=C(c1n[nH]cc1Br)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654256 QULMJIVWMNAKNK-UHFFFAOYSA-N 431.196 3.516 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)CC2)cc1 587876970 YLWLYQUZTSPMOK-UHFFFAOYSA-N 441.484 3.844 0 1 IHAF COc1ccc2c(c1OC)[C@]1(CCc3cc(CN)ccc31)N(C(=O)c1ccccc1N)CC2 963138312 GJFIYZOHEKDTQX-HHHXNRCGSA-N 443.547 3.633 0 1 IHAF CCc1c(O)c(=O)ccn1CCCCCCCCCCCCOC(=O)CCC(=O)CN 1772592969 OZGIAIMJJFSIQX-UHFFFAOYSA-N 436.593 3.869 0 1 IHAF CN[C@@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccccn2)n1 1772657134 CATNWFMLXOWVII-INIZCTEOSA-N 440.507 3.799 0 1 IHAF O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3cc(Cl)ccc3[nH]2)CC1 4103313 PTAVAGHPTJSPBH-UHFFFAOYSA-N 433.917 3.556 0 3 IHAF NCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F 13740066 HMZWFVSXVROBLA-UHFFFAOYSA-N 449.380 3.722 0 1 IHAF Nc1ccc(C[C@@H](C(=O)O)c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)cn1 13985363 NPENPHRKLALGHB-HXUWFJFHSA-N 442.479 3.904 0 1 IHAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCOC(C)C)CC(=O)N32)c1 16043239 DBXZDYKMJUYJPN-ZEQKJWHPSA-N 445.563 3.976 0 1 IHAF biogenic COC(=O)[C@@H]1CCN(C(=O)Cc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(C)cc2)C1 66157048 HGWRKAAYAKQXGO-HXUWFJFHSA-N 437.584 3.587 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2cccc(F)c2)ccc1-n1cnc(C)c1 73197470 FHSGKNPVQHFIIM-KDDABKDRSA-N 448.498 3.997 0 1 IHAF Cc1cc(F)ccc1C1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84669571 YIGZXFZQVJODJZ-DEOSSOPVSA-N 437.559 3.750 0 1 IHAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccccn2)C1 95576459 BNLNBQICFQHLMN-HAOIUOIRSA-N 441.535 3.600 0 1 IHAF COc1cccc(CN2[C@H](CO)[C@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 95664677 JNOYTBHGHFWDJH-VPUSJEBWSA-N 444.575 3.919 0 1 IHAF COc1cc(CCN(CCCN(C)C)C(C)=O)c(Br)cc1Br 103269923 ULSUSQUIARCNON-UHFFFAOYSA-N 436.188 3.563 0 1 IHAF OC[C@H](COc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303359 MKSKANAVVSFYNL-CQSZACIVSA-N 448.376 3.826 0 1 IHAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CC(F)(F)C1 118237611 IYNXOXOHULFFSV-OAHLLOKOSA-N 434.397 3.832 0 1 IHAF Cc1onc(-c2cccc(F)c2F)c1COc1ccc(C(=O)NC2CCOCC2)cn1 142705864 VPZNSIBKEAVWAN-UHFFFAOYSA-N 429.423 3.811 0 1 IHAF Cc1cc(CNC(=O)[C@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)on1 145497488 GNQHHPXWQKZNIJ-LJQANCHMSA-N 441.534 3.662 0 1 IHAF Cc1cccc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 167181154 OANHVFVIIQWUNC-KDURUIRLSA-N 431.515 3.811 0 1 IHAF CC1(C)COC(=O)C=CC=CCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 253635165 CEQYRHXUFZDITL-IBGZPJMESA-N 433.545 3.516 0 1 IHAF Cc1ccc(NC[C@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)cc1 299824413 GWHFPFLQUUFTCA-FFXWHQDYSA-N 439.596 3.756 0 1 IHAF Cc1cccc(-c2ccc(C[C@@H]3NC(=O)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)c1 473145896 BTBRBTRUFSVWPF-GOTSBHOMSA-N 428.488 3.821 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c2c1 587040144 KTBPPMXDIMIVJN-HXUWFJFHSA-N 439.537 3.955 0 1 IHAF C[C@@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587173687 GLVDFMULEDHEPQ-KRWDZBQOSA-N 428.363 3.624 0 1 IHAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515935 XWKIWWDEBKGDHS-YIXXDRMTSA-N 447.531 3.881 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711137 GFFOTMHFDBNRCG-HUTHGQBESA-N 434.227 3.696 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587801934 IMFSHFZSYPPHML-WVDJIFEKSA-N 447.308 3.948 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cnn(C(C)(C)C)c(=O)c1Cl 587868007 HHYAWBXVYWANPV-UHFFFAOYSA-N 427.814 3.927 0 1 IHAF COc1cc(Cl)c([C@@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(OC)c1 962646744 XCEZCMPGMCVHRS-WMLDXEAASA-N 431.794 3.944 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]12 962967639 BPVTZLZZDXTLNQ-AACQNTANSA-N 442.890 3.832 0 1 IHAF O=C(O)[C@@]1(Cc2cnn(-c3ccccc3)c2)c2ccsc2CCN1Cc1cccnc1 962999483 YIBYMRAWQONMNO-XMMPIXPASA-N 430.533 3.910 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccc(Cl)cc2)NCCc2cc3cccc(OC)c3nc21 963055589 JOTMXFUTVSWLBW-XMMPIXPASA-N 438.911 3.808 0 1 IHAF COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)NC(=N)CCC3(F)F)c2)nc1 1772589737 PEEPRUHZLOVBDY-IBGZPJMESA-N 428.361 3.938 0 1 IHAF COc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1 1857640856 ZHSBZQFDAKQEPZ-UHFFFAOYSA-N 435.463 3.875 0 1 IHAF CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)Oc4c(c(O)cc(CO)c4CO)C[C@H]32)C1(C)C 2356336879 RIYSRJBAAXWICD-WLAGUEDKSA-N 432.557 3.855 0 1 IHAF COc1ccc([C@]2(OC)O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H](C)[C@@]2(C)O)cc1OC 2356672370 HGNZMFBTCJXSJN-XILTVECFSA-N 448.512 3.687 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)COc2ccccc2)CC[C@]1(C)O 2356726428 VQSUKYOREZVZOQ-AKFKNWHVSA-N 444.597 3.773 0 1 IHAF CC(C)Oc1c(NC(=O)c2ccc(N)cc2)ccc(C(=O)Nc2ccc(C(=O)O)cc2)c1O 2356861684 ULWFDPNKAYQTJS-UHFFFAOYSA-N 449.463 3.964 0 1 IHAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95569661 FZLQXLXRKGNQBN-FQEVSTJZSA-N 445.493 3.799 0 3 IHAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 776118 KWGXCWMRCKDUDW-FQEVSTJZSA-N 425.529 3.841 0 1 IHAF COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@H](O)CN2CCCC2)cc1 96939093 HWBREBJMJGRVFS-HSZRJFAPSA-N 435.568 3.711 0 1 IHAF O=C1[C@H]2CC=CC[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100421789 QNXBNMZKKDROGR-BGYRXZFFSA-N 435.490 3.559 0 1 IHAF CNc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)ncn1 103241275 DRNRSNZJJMQQCQ-UHFFFAOYSA-N 449.417 3.992 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)CN(CCc3cccc4ccccc34)C2=O)cn1 115731966 PZHKVPSQVXUTMD-UHFFFAOYSA-N 429.480 3.701 0 1 IHAF C=c1[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c(=O)/c1=C\c1ccc(-c2ccc(Cl)cc2)o1 169685503 REARFEGKFQMKEB-BOPFTXTBSA-N 441.270 3.670 0 1 IHAF COc1cccc(CNC(=O)c2nc(=O)c3c(OCCc4ccccc4)c(F)ccc3[nH]2)c1 204242738 HQQQPSZLDUGCQW-UHFFFAOYSA-N 447.466 3.622 0 1 IHAF CN1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1 205622187 ROFPESNKTUFHTF-QHCPKHFHSA-N 448.640 3.688 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@H]2C 261186044 XLAGJGYXKBDIQM-AUWNYOMCSA-N 432.571 3.809 0 1 IHAF O=C1OCC2=C1[C@@H](c1ccc(Cl)c(Cl)c1)c1cc3c(cc1N2CCO)OCCO3 299821041 FKUFBPVAAUHKSI-IBGZPJMESA-N 434.275 3.520 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o1)O2 587400630 QWAXWBZHACILSF-LJQANCHMSA-N 427.501 3.934 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21 587725422 DKKFRPGAJJWIJP-BIBXISHDSA-N 438.268 3.637 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587726508 JLQGWTWUQQVXLJ-PRWKNARSSA-N 438.268 3.903 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCNC(=O)OC(C)(C)C 587867481 FWBHFIZMKPKGFX-UHFFFAOYSA-N 428.411 3.918 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@](CCC3OCCCO3)(c3cc(F)ccc3F)c3cccc1c32 963028770 PEWKULQQNFYELW-MYYSRTQBSA-N 428.479 3.805 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CCc2ccccc2)C=C[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963096041 FOHBZZGAIUKOCQ-CAKYRVLISA-N 448.538 3.819 0 1 IHAF Cc1c(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)cnn1C 1772644481 AHZXZAKFBOXYCC-HSZRJFAPSA-N 445.498 3.642 0 1 IHAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](c1ccco1)c1nnnn1C1CCCCC1 1857603749 XJXHTLAVMNVSFI-FPOVZHCZSA-N 434.500 3.628 0 1 IHAF O=C1[C@@H]2NN=C(c3ccc(Cl)cc3)[C@@H]2[C@H](c2cccc(F)c2)N1CCc1cccnc1 1857610398 ZHRVMPSFSRZSAZ-WWNPGLIZSA-N 434.902 3.992 0 1 IHAF CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl 1857765935 MXRDODCDBFHGBL-UHFFFAOYSA-N 435.933 3.618 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C3C)[nH]c2c1 2356286542 DLLVCPSEEBMSFV-YQVWRLOYSA-N 427.545 3.950 0 1 IHAF COc1cc2c(c3c1C[C@@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]31C)CN(CCO)C2=O 13367907 UNHIKAJHDZXSBW-PGQPBXCOSA-N 443.584 3.550 0 1 IHAF CN(CCc1ccccc1)C(=O)c1cc(N)n2nc(-c3ccc(Br)o3)nc2c1 26981017 HDKINKSPHQOMIM-UHFFFAOYSA-N 440.301 3.649 0 1 IHAF C[C@@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@H]12 27520524 JMQRGAHHLIUVHX-OZJJDCSWSA-N 439.533 3.604 0 1 IHAF O=C(O)C1=C(C(=O)Nc2c(F)cc(-c3cccc(OC(F)(F)F)c3)cc2F)COC1 28522366 MSTKYRFDVPTMGG-UHFFFAOYSA-N 429.297 3.880 0 1 IHAF CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)OCCN1CCOCC1 33754613 OTFGHYDRTCSCGU-UHFFFAOYSA-N 431.916 3.604 0 1 IHAF CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)c1 38472835 ALQFBYVDVDYXAA-UHFFFAOYSA-N 438.513 3.951 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccoc4)nc4ccccc34)CC2)cc1 66078706 NNXMDIRTOZECEH-UHFFFAOYSA-N 434.521 3.709 0 1 IHAF Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2ncnc(N3CCN(C)CC3)c12 71928110 RSOVKUNHQYMBMD-UHFFFAOYSA-N 449.624 3.846 0 1 IHAF CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(CNC[C@@H]4CCCO4)cc3C2)nc1 96174237 KNPIUXNUTJAQEI-PKTZIBPZSA-N 437.584 3.769 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3nc(C(C)C)[nH]c3c2)c1F 96935523 OOGRUVCBNCZRCH-UHFFFAOYSA-N 437.472 3.764 0 1 IHAF CC[C@@H](Nc1c(Nc2cc(Cl)cc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1 101278125 WZJKRAAEQSWXBI-GFCCVEGCSA-N 433.917 3.712 0 1 IHAF COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@H]1CN(C)CCO1 114821348 KLCMTXVLRHGAEO-CQSZACIVSA-N 432.883 3.884 0 1 IHAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CCN1 117688685 MAVGAHAOCLDZKW-CQSZACIVSA-N 447.522 3.565 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 137417594 IKSYYPXUFFGNKE-MGRYYFIXSA-N 446.628 3.800 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3noc4c3CCCC4)c2)c2cncnc21 169707946 XBUGRGNXZBOEGL-UHFFFAOYSA-N 430.468 3.757 0 1 IHAF Cc1ccccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12 473127999 XQUPAQVKGYMMJV-UHFFFAOYSA-N 426.520 3.783 0 1 IHAF O=S(=O)(O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984134 INGFUEJSPQUARM-QGZVFWFLSA-N 436.331 3.757 0 1 IHAF O=c1ccc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)cn1Cc1ccc(Cl)cc1Cl 587057406 PUFRNCINPSBASS-UHFFFAOYSA-N 438.278 3.722 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(F)cc1 587171203 MTJZEXAAWFRQQN-UHFFFAOYSA-N 437.378 3.930 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)([C@H](C)n1cc(C(F)(F)F)ccc1=O)O2 587383034 QIFJQFJKDQSZNL-XSPAYHLVSA-N 435.446 3.798 0 1 IHAF CCOC(=O)CCOCCCOCCc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587566520 QPEHEACOBUSAIL-UHFFFAOYSA-N 439.381 3.531 0 1 IHAF COc1cc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S(C)(=O)=O 587606321 HAONJVXVMDEAEH-OFNKIYASSA-N 440.473 3.681 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587706184 OUNSTSADBIULTM-ABKXIKBNSA-N 434.231 3.887 0 1 IHAF CCOCCN1C(=O)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768023 KCQQNNQIAOICHL-YEJXKQKISA-N 433.321 3.749 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587772170 XXDAZNXSBSUZIP-XMHCIUCPSA-N 448.380 3.929 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCCN2CCOCC2)N1 587775109 QMOGLRLTUGMKAX-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccc(OC)c2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962631085 IZYZZVVACWYIJG-IVCQMTBJSA-N 441.524 3.620 0 1 IHAF CCOc1ccc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1CN(C)C 962658572 DJQWOMNKSBJVKD-JYFHCDHNSA-N 433.552 3.883 0 1 IHAF O=C1c2ccccc2[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(CO)ccc21 962760458 DZFQJIUVCRNCEC-ZJSXRUAMSA-N 437.417 3.661 0 1 IHAF N[C@@H]1C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)c(F)cc21 963170530 AXGSVLPQYCAWES-LBTNJELSSA-N 432.776 3.883 0 1 IHAF COc1ccc2c(c1OC)[C@@H](Cc1ccc(CCC(=O)O)cc1)NCC21CCOCC1 963192610 UURMPRNMIILUDA-HXUWFJFHSA-N 425.525 3.656 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCCc1cccnc1)C3 1772571986 HIJIPTVPAJLRJK-LJQANCHMSA-N 446.576 3.600 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)cc4)CC3)n2)c1 1772603576 XRYYRDDAPZKUSG-UHFFFAOYSA-N 438.919 3.676 0 1 IHAF COc1cc(/C=C\c2ccc3c(c2)c(C(=O)N(C)CC(=O)O)cn3C)cc(OC)c1OC 1857655216 IGJLOWDEBAYPNP-SREVYHEPSA-N 438.480 3.531 0 1 IHAF N=C(CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21)NO 1911576064 HIZNTKGPJIVMBH-UHFFFAOYSA-N 438.919 3.926 0 1 IHAF OC[C@@H]1[C@H](O)C[C@@H](NC2CCCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289802 ZUIWNJNBMHEDBR-CIAFKFPVSA-N 449.517 3.985 0 1 IHAF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5O 2356746589 FSKLZSPCEUEGAS-AYXSLVDYSA-N 435.605 3.516 0 1 IHAF COc1ccc(CCCNC(=O)[C@H]2Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1 61896396 FRENBMSHERREJG-XMMPIXPASA-N 445.519 3.768 0 3 IHAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(F)cc1 72137671 IJSPVPPJCNYJPI-IBGZPJMESA-N 443.563 3.762 0 3 IHAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc(N)cc1C(=O)O 13832839 SXTLLAYKMPLFHX-UHFFFAOYSA-N 429.484 3.626 0 1 IHAF CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCCO)cnc21 13862372 WVLFZFWWAKSJLM-UHFFFAOYSA-N 445.951 3.618 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(CCN1CCN(c3ccccc3OC)CC1)OCC2 27889268 ZYBAIWKLMLLPQJ-VWLOTQADSA-N 426.557 3.713 0 1 IHAF COc1ccc2nccc([C@H](O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 45193102 RXISBZQAIHBBBJ-HSZRJFAPSA-N 449.530 3.546 0 1 IHAF NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 89469598 KNOYHJOPRUTPSQ-QHCPKHFHSA-N 430.504 3.788 0 1 IHAF in-vitro CNc1nc(Nc2cc(C)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F 95576432 CGELVESSCKWNHU-UHFFFAOYSA-N 429.830 3.715 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc(F)cc1)CC31CCN(C)CC1 95796787 XUNOMHZPRKPJIF-HSZRJFAPSA-N 437.559 3.839 0 1 IHAF C=C1c2c(n(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@]2(C(=O)OC)C[C@H]3C=C[C@H]2N1C3 102964078 QNCHRPHCNRDGNV-IUBQTAPSSA-N 446.528 3.534 0 1 IHAF Cc1ccc(Cl)cc1-n1c(SCC(=O)NCc2ccco2)nc2nnc(C)c-2c1N 103623495 ZKMCDYLOOAYJII-UHFFFAOYSA-N 442.932 3.621 0 1 IHAF CN1CCCc2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc3n2C)C1 115009923 RVFHUEXFOFDERO-UHFFFAOYSA-N 432.499 3.820 0 1 IHAF CC(C)=C/C=C/[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)c2O 136862156 BTLXHAVSFCDQMB-WFBIBMFMSA-N 432.557 3.658 0 1 IHAF Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)n1 140457988 RYONOLMMZJYWEO-UHFFFAOYSA-N 431.355 3.915 0 1 IHAF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@H](O)[C@@H]2C(C)=CCC(=O)[C@]12C 238769691 KUCNSNKUGFEHJF-CKGSVTITSA-N 440.536 3.953 0 1 IHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)Cn2ccnc2)[C@H]1c1ccccc1 254134692 XNOJGKLWPPRNCY-SFLYRZDNSA-N 433.508 3.765 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@H]2c2ccccc2Cl)cc1 299861971 IXKTZYSXGKMTDA-PGRDOPGGSA-N 439.924 3.962 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Cl)nc2[nH]1)c1ccc2c(c1)OCCO2 586950544 YQXCYVCXYHIYSS-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2ccnc(Br)c2[nH]1 586979312 ASMPAPDOMVGVGY-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(F)cnc4[nH]3)ccc2s1 587034861 MIHGPGWGGAKRJJ-UHFFFAOYSA-N 428.445 3.644 0 1 IHAF Nc1cccc(C(=O)O)c1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587249203 FALKVPKHAFIDFR-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OC)C1 587488652 RKKMWBMPIWUKNT-GOTSBHOMSA-N 433.501 3.621 0 1 IHAF CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516885 FYJLTYSXKCMKBV-KOSHJBKYSA-N 429.513 3.699 0 1 IHAF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1CCN1CCOCC1 587579273 UBWZOWBBDJSIFN-BVAGGSTKSA-N 448.519 3.846 0 1 IHAF COCCCNc1nc(C)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587615440 WWHZJMYEVVTNTE-FDDCHVKYSA-N 440.521 4.483 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cnc(C)nc3)c(=O)c3ccccc23)cc1OCC 587670392 WUDKDRLHIQBEPE-UHFFFAOYSA-N 430.464 3.648 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 587872067 INNNLVMLIADOME-UHFFFAOYSA-N 445.516 3.807 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2C(=O)c2cc(N)c(Cl)cc21 962935115 YDDOFFXPSFDFNM-VWLOTQADSA-N 431.923 3.606 0 1 IHAF Cc1cccc2c1[C@@]1(C=C(C(=O)O)OC1(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853775 IGIDHDRCQULAPH-IQMFZBJNSA-N 431.485 3.604 0 1 IHAF CCCSc1nc(Sc2nncs2)c2ncc(=O)n(Cc3ccccc3)c2n1 1857754168 LSYMMKGPZGXWNS-UHFFFAOYSA-N 428.568 3.740 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1C[C@H]2CC[C@H]1C2 1857775174 FGDRSOIJICKCJP-VNTMZGSJSA-N 426.582 3.853 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC[C@H](O)CN5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O 1911576094 JZEOYFRYJIKIKB-UIQGXCOYSA-N 433.633 3.677 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@@H](C)[C@@](C)(CCc2ccoc2)[C@@H]13 2356288192 XWBQLBXOTJMZAK-UPZIBGIUSA-N 430.497 3.611 0 1 IHAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@H]2C 2356861440 UIXOTFLMOYJXIR-PMFGBCKVSA-N 426.553 3.933 0 1 IHAF CC(C)N1Cc2nnn(Cc3ccccc3)c2-c2cc(N3CCCC3)ccc2S1(=O)=O 96019377 HVXFFECMHJCKSD-UHFFFAOYSA-N 437.569 3.506 0 3 IHAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@@H]1c1cn(C)c2ccccc12 2468739 LYCFTVYSBQNRKL-RPBOFIJWSA-N 444.579 3.691 0 1 IHAF C=CC(C)(C)n1cc(C[C@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21 13430460 XMXNEUOHSHGXTJ-DHIUTWEWSA-N 440.547 3.812 0 1 IHAF biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(C3CCCC3)CC(=O)N12 15955710 UVPHCLCNFXTFMC-BWKNWUBXSA-N 429.520 3.804 0 1 IHAF biogenic O=C(CNc1ccc(C(F)(F)F)cc1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1 49113102 YOQKAGFQLHGGHV-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1 59028795 VLAMSHNLMPNZGJ-UHFFFAOYSA-N 433.618 3.750 0 1 IHAF C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1 84669264 PMRJMYCLQDPGBL-JOCHJYFZSA-N 449.595 3.581 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95605688 RIFWPBNOCRQOJN-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)CCCCc1ccccc1 95613298 KNPLJGMVILBNGV-AZFIIHRXSA-N 430.585 3.964 0 1 IHAF Cc1nn(-c2cc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F 103210822 HZJOLMOHMOEZDJ-AOOOYVTPSA-N 445.253 3.724 0 1 IHAF N=C(N)[C@@H]1C=C(Cn2c(C(=O)OC[C@@H]3CCC[C@H](C(=N)N)C3)cc3ccccc32)C=CC1 103535783 SDPCOHPMBQGZNR-HOJAQTOUSA-N 433.556 3.979 0 1 IHAF in-vitro COc1cc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(O)nc(O)c32)cc(OC)c1OC 103961997 LWKCZDVVVVKIQX-HNNXBMFYSA-N 427.457 3.764 0 1 IHAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(O)c(F)c2)c1 114343637 HMLDXQBTXVPSOC-ZDUSSCGKSA-N 445.454 3.999 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CC1)NCC2 114978613 GBCFBCLOQGNEOP-QFIPXVFZSA-N 449.016 3.967 0 1 IHAF CC1=C(C(=O)NC2CCCC2)[C@@H](c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1 139369913 PAJGMPJNIZDZFW-SFHVURJKSA-N 439.907 3.650 0 1 IHAF Cc1c(Cc2ccc(=O)n(Cc3cccc(F)c3F)c2)c2cc(F)ccc2n1CC(N)=O 169311301 IIFQAUUEEKYHEP-UHFFFAOYSA-N 439.437 3.653 0 1 IHAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2Cl)CC1 198339395 GTVQRSZUKJRTRA-VWLOTQADSA-N 449.083 3.595 0 1 IHAF CCN(C(=O)c1cc(F)ccc1-c1ncccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1 210448794 TYHOOCFBPYQMCS-HNNXBMFYSA-N 449.465 3.626 0 1 IHAF CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H]2CC[C@@H]3C(C)(C)[C@@H]4C[C@]23C1=C[C@@H]4OC(=O)C=C(C)C 238759503 JQLIAXTXXMKSKB-IVQUBYBMSA-N 432.513 3.672 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)[C@@H](C(=O)c4ccccc4)C[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314 253639036 UXRPJOLTEOYLAV-CYTUCYNRSA-N 443.543 3.823 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(Br)nc2[nH]1 587183647 FWYUIOPTAMFPFX-JTQLQIEISA-N 443.086 3.568 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCCO3)(c1ccccc1C(=O)O)O2 587407954 JWFTZGFFXXBINM-VWLOTQADSA-N 431.444 3.956 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cccc(I)c21 587471061 YJFZYNIUOXEILN-LJQANCHMSA-N 449.244 3.762 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706068 OPWRXKHCLCUORY-VVVCHXIZSA-N 431.252 3.901 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745443 WEOYGHYFBMJWKR-YBTHPKLGSA-N 435.293 3.799 0 1 IHAF CCOC(=O)[C@H](C(=O)c1ccccc1NC(C)=O)[C@@]1(C)NCCc2ccc(F)c(C)c21 962093580 QBNBKSWPBLGKFW-URXFXBBRSA-N 426.488 3.516 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2ccco2)([C@H](O)c2ccco2)N1 962925243 QEQHHYHEMNIDNV-QUURXOELSA-N 447.443 3.947 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(OCCN3CCCCC3)cc2)N1 963228752 IVUOZYFXXGEIFP-DQEYMECFSA-N 431.536 3.788 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccncc2)c1 1772636628 KRMWMXBJULHAPH-QGZVFWFLSA-N 444.413 3.866 0 1 IHAF Cn1c(C(=O)NC2(c3ccc(C(=O)O)c(F)c3)COC2)cc2c(Cl)c(Cl)ccc21 1857557088 XLDBOXXVXATLAQ-UHFFFAOYSA-N 437.254 3.978 0 1 IHAF Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@@H]2c2cccnc2)c1 1857605451 RFDDHROSHMFVOD-GOTSBHOMSA-N 437.503 3.767 0 1 IHAF CC1(C)CCC[C@@]2(C)[C@H](Cc3c(OS(=O)(=O)O)ccc(O)c3C=O)[C@@](C)(O)CC[C@H]12 2356856230 RYXAFXKDHMONBM-KIZRIRGWSA-N 440.558 3.922 0 1 IHAF COc1ccc(CNC(=O)[C@@H](C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)cc1 8604984 DJZWDTXPMNHAHM-GOSISDBHSA-N 430.508 3.690 0 1 IHAF CCc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)noc1C 9837796 ATKXUXCQACSZPF-UHFFFAOYSA-N 427.526 3.996 0 1 IHAF CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 27556758 NELOUQYBAFEMQO-HXUWFJFHSA-N 437.883 3.776 0 1 IHAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1cccc(Cl)c1 28702167 AKHGPHOBPSJBND-IBGZPJMESA-N 442.903 3.769 0 1 IHAF COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1 28711324 UCNUZCBZAAKMDU-VOTSOKGWSA-N 442.563 3.865 0 1 IHAF CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1 34984929 CSPRWLXCNMAWKC-UHFFFAOYSA-N 436.556 3.690 0 1 IHAF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36402876 DQHCVJQZPHDDTB-XQGASDRYSA-N 434.573 3.824 0 1 IHAF biogenic O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCn1ccnc1 38337190 YYPXONRCPHTUGC-QGZVFWFLSA-N 441.981 3.947 0 1 IHAF CCC(=O)Nc1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC 42888312 OXGSPQPAZQTQCO-UHFFFAOYSA-N 444.919 3.796 0 1 IHAF Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3Sc3ccccc3)ncc1CC2 49072917 CAYPPMFQINCSKS-UHFFFAOYSA-N 428.521 3.969 0 1 IHAF CCN1CCN(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc23)CC1 66251085 YBPWCFLZJNGMQN-UHFFFAOYSA-N 433.961 3.682 0 1 IHAF COc1ccc(CNc2nc(NC[C@@H](O)c3ccccc3)nc3c2NCN3C(C)C)cc1 70719154 OBKFZRAJQIFEKZ-HXUWFJFHSA-N 434.544 3.841 0 1 IHAF CC[C@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 72135677 PYYXBHCJGTUGIW-MWVMWFJTSA-N 445.644 3.864 0 1 IHAF O=c1[nH]c2ccc(N(CCO)Cc3ccccc3)nc2nc1CSCc1ccccc1 82231300 RSLPVTHTCLBMAA-UHFFFAOYSA-N 432.549 3.750 0 1 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)/C=C/c2ccc(Cl)cc2)C=C[C@H]3[C@H]1C5 96932834 YZMTWFVBOAETSA-YCGWHSRDSA-N 448.950 3.689 0 1 IHAF CCCCNC(=O)CNC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1 103199605 RVLMKZBUXTUTEB-CYBMUJFWSA-N 440.327 3.981 0 1 IHAF CN(CCc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 168321916 JGYSWXUWDDXLGJ-QFIPXVFZSA-N 428.584 3.788 0 1 IHAF CCN(CC)c1ncc(Cl)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261075189 AUEIGSVBYMWDBR-HNAYVOBHSA-N 431.968 3.831 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(S(C)(=O)=O)cc3)c2cn1)c1ccccc1 261093764 DYXJSSYWNFPNKU-CQSZACIVSA-N 435.509 3.911 0 1 IHAF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(c6ccccc6F)CC5)[C@H]4C[C@@]13O2 299887329 YREVLQWXFIRAHF-KRPCZDNASA-N 428.548 3.617 0 1 IHAF CCOc1n[nH]c(-c2nc3ccc(I)cc3[nH]2)c1Br 586980034 NKTVVMCJHUALGE-UHFFFAOYSA-N 433.047 3.719 0 1 IHAF COC(=O)c1ccc2nc(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)[nH]c2n1 587054996 JQPTYNFCJNURDU-UHFFFAOYSA-N 429.263 3.928 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587607044 GWNIDBMRSDCVGQ-NTMZQENFSA-N 436.460 3.509 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 587773630 KGZNYECXANPXPP-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@](C)(c1cnn3c1CCC3)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962616981 BCKXXPSFFMAFAE-RDPSFJRHSA-N 439.512 3.542 0 1 IHAF CC(=O)C[C@]1(c2ccc(Br)cc2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963227193 MUJBFBPNFXRSEU-RBBKRZOGSA-N 439.309 3.819 0 1 IHAF CC[C@@]1(C)C=C[C@]2(CC1)c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1 963700855 GJTRBGYCKGTIJH-ZCUSHOGSSA-N 448.563 3.762 0 1 IHAF Cc1c(O)c(=O)ccn1Cc1cc2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O 1857617399 QIOBYXZYYGBDGJ-UHFFFAOYSA-N 425.387 3.874 0 1 IHAF C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1c1cccc(S(C)(=O)=O)c1 1911585655 XNWXEXXFDRUVQC-JXFKEZNVSA-N 436.574 3.671 0 1 IHAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)NC)CC(C)(C)O2 756276 XPRDHBWXYJYSIS-FPOVZHCZSA-N 439.556 3.631 0 1 IHAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)cc(F)c3)CC2)CC1 22926674 IKWOVHHKALJFJY-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF CC(C)[C@@H]1C(=O)C[C@@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 40918976 RHAGDGBYHUBFSA-HUROMRQRSA-N 433.596 3.790 0 1 IHAF CN(C[C@@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 59901477 VZPKOIKDVCIVAN-LBPRGKRZSA-N 428.373 3.783 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4C)C[C@H]3C2)n1 167200603 AGHZTDJQLUCLEZ-OALUTQOASA-N 431.515 3.811 0 1 IHAF Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCCN)c2c1 205288641 LBLMPSYNGMTEEK-UHFFFAOYSA-N 438.597 3.878 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257421663 FYRLHXNMINIDCB-LPUVXLILSA-N 448.644 3.735 0 1 IHAF endogenous,in-man CCN(C)c1ncc(C(=O)N[C@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 299874861 CASVKOUJSKBPBJ-QAPCUYQASA-N 442.560 3.934 0 1 IHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 299884655 UEVPACNHVUUVLW-XJRCDPSYSA-N 443.496 3.807 0 1 IHAF Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)CC2)c1 504164958 LSGWJALQGUMIRM-MNLSEUQGSA-N 438.612 3.710 0 1 IHAF biogenic CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916481 MPMXMDNTFLFMPZ-JPYJTQIMSA-N 441.553 3.810 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cncc(Br)c4[nH]3)CC2)cc1 586955222 MZRKQHZRZOHWLZ-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF COC(=O)[C@H]1c2ccc(OC)nc2Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586987998 KGVWQINLUBGPIJ-NRFANRHFSA-N 438.439 3.765 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(C[C@@H](NC(C)=O)c3ccc(C)cc3)nc2c1 587206233 KYXWSNLUWRBRCO-MRXNPFEDSA-N 430.302 3.840 0 1 IHAF CCOC(=O)[C@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1 587209716 SQTHFZRBMLBPJM-QKKBWIMNSA-N 435.501 3.528 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(I)nc3c1OCCC3)O2 587387530 UCXKCPILPGXUQT-OAHLLOKOSA-N 436.249 3.608 0 1 IHAF COC(=O)c1c(NC(=O)C[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)sc2c1CCC2 587414188 LGLPONHMLJPPPZ-JOCHJYFZSA-N 428.510 3.667 0 1 IHAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587415219 QOOHZNUQCIFIAP-QFIPXVFZSA-N 428.510 3.971 0 1 IHAF CCn1ncc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N2CCOCC2)c1C 587623372 RGZDBUZLLRPKKB-UHFFFAOYSA-N 429.322 3.835 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccc4nccn4n3)c(=O)c3ccccc23)c(O)c1 587667536 NXLRWKXOCQEYIG-UHFFFAOYSA-N 426.480 3.647 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587834841 UBVHHTPIICLZNC-QETCGNRPSA-N 438.337 3.734 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@]3(c4ccccc4C(=O)c4c3ccc(N)c4Cl)c3cccc1c32 963022777 HNCWZWHTQVCTTQ-YMXBGEKHSA-N 429.907 3.812 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2c(c1)NCCS2 963154350 WZTLADITJINHLC-GOEBONIOSA-N 433.555 3.997 0 1 IHAF O=C(S[C@H]1CC[C@]2(SC(=O)c3ccc(F)cc3)C(=O)NC(=O)[C@H]12)c1ccc(F)cc1 1772602382 BCAKDGBIZHTRBW-CKJXQJPGSA-N 447.484 3.586 0 1 IHAF CCCNc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)NCCF)cc3)C2)c1F 1772606530 MVLJQNZGOWDXTD-QFBILLFUSA-N 432.515 3.890 0 1 IHAF COc1ccc(NC(=O)Nc2nc3c(s2)C[C@@H](N2C(=O)c4ccccc4C2=O)CC3)cc1 1857648256 MQFYILNQBYDSGI-AWEZNQCLSA-N 448.504 3.949 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(OC(=O)c2ccccc2)[C@H]1O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356532504 YYWZIOLTFTXVDF-MUWANPTKSA-N 436.548 3.708 0 1 IHAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)c3ccccc3F)CCN21 2356756772 KFEBRZOSWWSBEI-GOSISDBHSA-N 429.923 3.540 0 1 IHAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@@H]1c1c[nH]c2ccccc12 2469359 IVLCNRIGUAXUJN-RPWUZVMVSA-N 430.552 3.681 0 3 IHAF O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1 602815 PTFBEMUNZQVNBQ-IBGZPJMESA-N 448.036 3.621 0 1 IHAF CC(C)c1ccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1 3840304 CDYQCTHDLACWQT-WMZOPIPTSA-N 426.904 3.588 0 1 IHAF biogenic CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215407 UBWNEKHESAUIPO-TZYHBYERSA-N 429.561 3.836 0 1 IHAF COc1ccc(CN[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)cc1 5070831 GPOCPESPEZAFGI-VGOFRKELSA-N 425.573 3.767 0 1 IHAF COc1ccc(NC(=O)Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1Cl 8589044 NIMGGUVBJDKDLB-UHFFFAOYSA-N 441.871 3.791 0 1 IHAF COc1ccc([C@@]2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761547 FZNWHURKGWXPCC-AREMUKBSSA-N 446.455 3.831 0 1 IHAF COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC 13820615 NCLVLZIXBDQXSP-OAHLLOKOSA-N 449.345 3.566 0 1 IHAF CCCC[C@@H](C)C(=O)N[C@@H](C(=O)N1C(=O)C(C)=C(OC)[C@@H]1Cc1ccccc1)C(C)C 14635985 HMXDFLALTRZBII-JRGCBEDISA-N 428.573 3.854 0 1 IHAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2F)cc1 26377550 UMOXJZODVIUQEV-QHCPKHFHSA-N 441.547 3.542 0 1 IHAF COc1ccc(C(=O)Nc2n[nH]c(-c3cccnc3Oc3cc(OC)cc(OC)c3)n2)cc1 28529986 UMMIECXHXYGFHE-UHFFFAOYSA-N 447.451 3.937 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1 29058085 FMXNXAVYPBGJTD-UHFFFAOYSA-N 439.103 3.992 0 1 IHAF Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc32)n1Cc1ccco1 64504041 YSVGZTIVRGTXFJ-UHFFFAOYSA-N 435.509 3.674 0 1 IHAF Cc1c(C2=C[C@@H](c3ccc(Br)cc3)NC(=S)N2)nnn1Cc1ccccc1 95574701 FDVJGINHELRNNB-KRWDZBQOSA-N 440.370 3.957 0 1 IHAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894165 QACVPTYWWPPYCW-VJBWXMMDSA-N 431.467 3.847 0 1 IHAF CC1(C)CCc2cc([C@@H](O)CC(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)ccc2O1 95910763 ASZULYQAYUVSAR-FDDCHVKYSA-N 426.509 3.877 0 1 IHAF biogenic,in-vitro O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1cccnc1 101013364 SRQAGRRGQDGCLX-IECBHUPTSA-N 447.560 3.806 0 1 IHAF CCOCCN(CCOCC)C(=O)c1ccc(NC(=O)N2Cc3ccccc3C2)cc1 167361976 LGNAYQSRZLQKMI-UHFFFAOYSA-N 425.529 3.750 0 1 IHAF COc1ncc(Cl)cc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220247229 SDBDKYZLXVUCFR-UHFFFAOYSA-N 438.918 3.531 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccnc4[nH]ccc34)c2)c2cncnc21 221756894 MKCWDFIKMSCOLZ-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF N[C@H](CNc1nc(-c2ccncc2)nc2c(C(=O)NC3CC3)csc12)Cc1ccccc1 223690616 HGCRKBWTUQRLSR-KRWDZBQOSA-N 444.564 3.627 0 1 IHAF O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CCN4CCCC[C@H]4C3)cc21 253634455 NTWYASUGXMSTLR-IBGZPJMESA-N 431.508 3.831 0 1 IHAF COc1cccc(NC(=O)c2cc(-n3cc(-c4cc(OC)cc(OC)c4)nn3)ccc2O)c1 299832065 REVNRCDUDNQBSE-UHFFFAOYSA-N 446.463 3.918 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299882319 PLYNTVHPJLJFPG-UEVCKROQSA-N 429.561 3.836 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1 586949985 KUONVNRRRFAFEZ-UHFFFAOYSA-N 443.506 3.586 0 1 IHAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2cc(C(=O)O)nn12 587346708 MXQNTYQHNGZACG-QPPBQGQZSA-N 447.422 3.855 0 1 IHAF CNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587370864 YKCDDNIWSYSICG-FYYLOGMGSA-N 441.480 3.714 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cccnc1N1CCN(Cc4ccccc4)CC1)[C@@H](C2)C3=O 587441027 CVGBKSRUJGBMEQ-NVQXNPDNSA-N 441.531 3.901 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)OCC 587476643 WFHOUGGUUFIDMV-OSPHWJPCSA-N 447.528 3.869 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587764317 DHVHKQITJJQBIB-HXPMCKFVSA-N 429.330 3.585 0 1 IHAF O=C(Cn1cc(CCCO)nn1)Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1 653899398 SXGZKOPTMCXROK-UHFFFAOYSA-N 433.493 3.865 0 1 IHAF C[C@]1(CSc2cc(-c3ccccc3)nc3ncnn23)N[C@H](C(=O)O)Cc2cccc(F)c21 962906988 SADHHFZHPDRULA-FDDCHVKYSA-N 449.511 3.537 0 1 IHAF O=C(O)CC[C@@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961848 HMQBGZOGMVMBDR-ORAYPTAESA-N 431.769 3.604 0 1 IHAF CCCC[C@@]1(CC2OCCO2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963150022 PUIYXNLACJNLGC-VBKZILBWSA-N 426.535 3.538 0 1 IHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccoc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857553755 KRAMZHWXWRHMSZ-NRFANRHFSA-N 443.503 3.865 0 1 IHAF CC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1 1857596584 HEYFVSPGQUBZOE-UHFFFAOYSA-N 431.471 3.997 0 1 IHAF Cc1cc(Nc2nn(C(F)F)c3ccc(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911585031 FPOMLJWACVEBMY-UHFFFAOYSA-N 440.447 3.643 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288612 HZXNPMVETIJGJT-DPLHUUCSSA-N 441.597 3.831 0 1 IHAF Cc1cccn2c(CNCC3(c4ccccc4)CCCC3)c(C(=O)N3CCOCC3)nc12 13595839 VVQUZBZJWKXBOA-UHFFFAOYSA-N 432.568 3.717 0 3 IHAF CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1 61906376 LHHRKPJCRXCTHQ-UHFFFAOYSA-N 433.537 3.590 0 3 IHAF O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2sc([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61926852 SUNQIBGQNXLPCM-ARFHVFGLSA-N 438.427 3.751 0 3 IHAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(C(C)=O)cc2)[C@@H]1Oc1ccc(C(=O)O)cc1 27208272 IMZHWOPYRVEOPB-JOCHJYFZSA-N 438.480 3.851 0 1 IHAF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(C)c2)n2nccc2N1 34391879 BQALJAYVWFPJHY-DEOSSOPVSA-N 431.515 3.968 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@](C)(N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 40897399 VTHDVXIFEQQBDD-SGANQWHYSA-N 442.523 3.792 0 1 IHAF COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@H]3[C@]2(C)CO)cc(OC)c1 43554415 VOYRMMVMYIMTBW-ZWALLPKMSA-N 447.528 3.761 0 1 IHAF biogenic C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O 70454873 IUKLSMSEHKDIIP-APXHOZJESA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)OCCN(C)C)co2)cc1 82088033 BBMZCFMLNMXKLX-KRWDZBQOSA-N 431.533 3.524 0 1 IHAF O=C(O)C[C@@H](NC(=O)c1cc(=O)n(-c2ccccc2)[nH]1)c1ccc(Oc2ccccc2)cc1 95554851 WCERXIPSPJLCLF-OAQYLSRUSA-N 443.459 3.904 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@@H]23)cc1 95875427 SSDINZVWFGXAQN-UBBGLINKSA-N 440.609 3.642 0 1 IHAF CCN1CCc2c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)CC1 115009765 XAXYDBXIPYLCDL-UHFFFAOYSA-N 428.536 3.724 0 1 IHAF COc1ccc(OC)c([C@H]2CCN([C@H](C)c3nc4c(cnn4C4CCCC4)c(=O)[nH]3)C2)c1 116978727 PTFRIDOVQHEPEL-CVEARBPZSA-N 437.544 3.802 0 1 IHAF COc1ccccc1[C@H]1[C@H](C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694831 XYWTWQRTNSXXMQ-ROUUACIJSA-N 444.365 3.755 0 1 IHAF COc1cc(OCC2CC2)cnc1N1CC[C@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 169709303 OWVMDOCWTPGLKF-KKSFZXQISA-N 425.529 3.734 0 1 IHAF CC(C)(C)c1ccc(-n2cccc([C@H](O)C(=O)Nc3ccc4c(N)noc4c3)c2=O)cc1 205424773 JUQNBYNLXVRFQQ-FQEVSTJZSA-N 432.480 3.531 0 1 IHAF CN1CCN(CCCOc2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)CC1=O 218021387 VIXDPCATZMZUQX-UHFFFAOYSA-N 441.915 3.729 0 1 IHAF CNC(=O)N1CCC(c2cc3c(-c4cncc(NCc5cccnc5)n4)ccnc3[nH]2)CC1 220326512 PTUMEFRLYFQFSS-UHFFFAOYSA-N 442.527 3.546 0 1 IHAF Cc1ccc([C@@H]2CN(C(=O)c3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CCO2)cc1C 253638704 OOAIEIJHUZOJKO-SMIHKQSGSA-N 444.531 3.973 0 1 IHAF c1cc2cc(-c3ccc(-c4cnc(N5CCOCC5)nc4)cc3)[nH]c2cc1C1=NCCCN1 299839091 PUYXTHZGJVJORC-UHFFFAOYSA-N 438.535 3.868 0 1 IHAF CCOC(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2c1 586935085 GHVVLEDRSARHKT-KRWDZBQOSA-N 433.555 3.512 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cncc(Br)c3[nH]2)cc1OC 586975282 LQLNNAPKALNXED-CYBMUJFWSA-N 442.111 3.548 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1 587008803 XIBXGGYAQHGBNX-UHFFFAOYSA-N 448.346 3.671 0 1 IHAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c[nH]c(=N)[nH]c-2n1 587073227 HJTOQMXOYYPQPJ-NRFANRHFSA-N 428.924 3.839 0 1 IHAF COC(=O)[C@@]1(c2cn(C)c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577417 NKYOZNOYRHXYOJ-BWKNWUBXSA-N 429.428 3.914 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(N3CCCC3)ccc12 587598626 XMMIVTDAHZJIGU-BWKNWUBXSA-N 428.444 3.802 0 1 IHAF COc1ccc(C2=NO[C@@H](c3ccc(O)cc3)[C@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721956 RWBCZWQUNMYKCM-OFNKIYASSA-N 433.416 3.779 0 1 IHAF O=C(O)CCC[C@@]1(c2ccccc2I)NCCc2ccc(O)cc21 963329608 PMBGKCCAJBGKEP-IBGZPJMESA-N 437.277 3.641 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)c4ccncc4F)cn3n2)c(-c2ccc(F)cc2)n1 1772639204 QKDJZSIGRUHSSO-UHFFFAOYSA-N 431.406 3.722 0 1 IHAF CC(=O)N1CCc2cc(NC(=O)[C@]3(C)CCN3Cc3ccccc3OC(F)F)ccc21 61905559 BSMRDINDLCDVAA-QHCPKHFHSA-N 429.467 3.800 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3cccc4ccccc34)[C@@H]2C(=O)N2CCOCC2)cc1 4045533 PPWFDUXUIGDQLK-NOZRDPDXSA-N 429.520 3.856 0 1 IHAF Cc1c(C)c2c(c(C)c1OC(=O)c1ccc(N)cc1)C[C@@H](CCn1ccc(=O)c(O)c1C)O2 26972282 PUSDFXAWZIJPEW-HXUWFJFHSA-N 448.519 3.983 0 1 IHAF C/C(=C\CC(P(=O)(O)O)P(=O)(O)O)CC/C=C(\C)CNc1ccccc1C(=O)O 28713753 MURKFXDJULFOKR-KIYZNAMYSA-N 447.361 3.541 0 1 IHAF NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(-c3ccccc3)c(-c3ccccc3)nc21 29404055 HBVRDTRGJNGVPB-UHFFFAOYSA-N 441.516 3.781 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2)n1 82134192 DGYOMZOSVFMLTR-UHFFFAOYSA-N 431.540 3.742 0 1 IHAF OC[C@@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874681 ORMVNUUTXAJIFU-JIMJEQGWSA-N 432.543 3.707 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)N2CC[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c1 116828630 JCYBCKCBKJIKFC-IFMALSPDSA-N 434.565 3.660 0 1 IHAF COc1ccc([C@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(C4CC4)nn(C)c3n2)cn1 117511303 UKGSBPIAOPOOHI-NSHDSACASA-N 449.433 3.524 0 1 IHAF NC(=O)CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12 139838114 PWQVICITGUDERG-UHFFFAOYSA-N 436.859 3.561 0 1 IHAF COc1cc2c(cc1OC)CN(CCNCC(=O)Nc1ccc(Cl)cc1Cl)CC2 169702805 WQCAXZAJWXEHTA-UHFFFAOYSA-N 438.355 3.597 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3cccnc3)c2)c1 205651123 SBTZFUJQUNEVMJ-HSZRJFAPSA-N 439.519 3.721 0 1 IHAF CS(=O)(=O)c1ccccc1-c1cccc(OC[C@@H](O)CN2CCc3ccccc3C2)c1 219761156 OSCMZYKWYWQXJO-QFIPXVFZSA-N 437.561 3.555 0 1 IHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)[C@H](O)[C@H]3O[C@]321 238759118 HERMHVZPYIFSGV-FMDORUDMSA-N 442.552 3.577 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCc2ccccc21 299878474 JDKBKVMSCUGAAY-CYWRGABVSA-N 448.563 3.951 0 1 IHAF O=S(=O)(/C=C\c1nc2c(Br)cnc(Br)c2[nH]1)c1ccccc1 586923946 BDPXEWWNQQMLOH-SREVYHEPSA-N 443.120 3.928 0 1 IHAF COc1cc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c2cc1Cl 586945002 AZZASHMJPIPBHC-ZDUSSCGKSA-N 435.933 3.658 0 1 IHAF CCOC(=O)CC[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587347064 LAAYESKHESGBMI-OFNKIYASSA-N 430.428 3.535 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)CC2=O 587464520 RUYRCSIVJNYKAJ-LJQANCHMSA-N 443.443 3.664 0 1 IHAF O=C(COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)NC[C@@H]1CCCO1 587514981 ZGEJCNAYONNSCS-GBXCKJPGSA-N 435.520 3.946 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)nc1N1CCOCC1 587552039 MMJBZSFLGQURFF-SIKLNZKXSA-N 438.867 3.980 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc3c(c2)OCO3)NCCc2cccc(-c3ccccc3)c21 962666517 MUKYCDQUDCIHHF-SANMLTNESA-N 429.472 3.604 0 1 IHAF CCOC(=O)[C@H](Cc1ccccc1)[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962668843 OZHNJIQTGKPVRR-TVZXLZGTSA-N 432.520 3.797 0 1 IHAF O=C(NN1CCOCC1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772652794 RTVNDUFMQQDMAD-PKNBQFBNSA-N 440.507 3.849 0 1 IHAF COc1cccc(OC)c1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(=N)[nH]1 1857579789 GRJYIKIOGPWTLA-UHFFFAOYSA-N 428.496 3.570 0 1 IHAF Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(C5=CC=C[CH]N5)CC4)c(C)c3cc12 2356829853 CLEBWAPOJLHHKG-UHFFFAOYSA-N 446.527 3.704 0 1 IHAF COCCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491964 DVEBNHNXZUIZFO-OAQYLSRUSA-N 440.540 3.504 0 1 IHAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@H]1NC(=O)[C@@H]2CCCN2C1=O 31170216 ZGWIWQJHQKPWGB-UXHICEINSA-N 435.568 3.878 0 1 IHAF biogenic CCCCN(C)C(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 34860256 WEFZYZHUHWGACA-PKTZIBPZSA-N 440.540 3.881 0 1 IHAF CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1 35879486 BJTVHTAPKJNNGR-UHFFFAOYSA-N 433.468 3.837 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@H]1C[C@H]2CC[C@@H]1C2 64637971 JYEFKHGTKDBLGX-VXNXHJTFSA-N 428.621 3.574 0 1 IHAF O=S(=O)(C[C@H]1CS1)c1ccc(Oc2ccc(I)cc2)cc1 84725816 KUWJZFVZZLSOHK-CQSZACIVSA-N 432.304 3.973 0 1 IHAF O=C(N[C@@H]1CCc2ccccc21)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 104634839 XWXKEHSYOPYTCM-MZYLBHOOSA-N 430.504 3.883 0 1 IHAF NCC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 117684026 QJPGYWGHFLUOIS-UHFFFAOYSA-N 443.559 3.803 0 1 IHAF Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 147050689 ZYRBWNJLKSZCDD-UHFFFAOYSA-N 427.390 3.724 0 1 IHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3Cc3c(O)n(Cc4cccnc4)c(=O)n32)cc1 169717781 XBJLGMJUQWNVKP-DEOSSOPVSA-N 438.487 3.831 0 1 IHAF O=C1CCCc2ccc(N3CCOc4cc(S(=O)(=O)Nc5nccs5)ccc43)cc21 220310872 IOWZAVOJWNVIGR-UHFFFAOYSA-N 441.534 3.993 0 1 IHAF CC(C)=CCC[C@@H](C)CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 222910743 WGAPKYMQPYDYDY-YMQKTNBNSA-N 448.556 3.698 0 1 IHAF CC(=O)OCC(=O)[C@H]1CC[C@]2(O)[C@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 255264482 SHDBIRRQXSOJGM-QJJPAUNVSA-N 434.573 3.824 0 1 IHAF CN1C(=O)C[C@@]2(C(=O)Nc3ccc(Cl)cc32)c2cnn(Cc3ccc(Cl)cc3)c21 299863615 LFPBLZDSYMCXPJ-NRFANRHFSA-N 427.291 3.843 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(Br)cc4[nH]3)c2)o1 586923593 RKJMVMVPGRGOSM-UHFFFAOYSA-N 447.314 3.912 0 1 IHAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591099 UOHCEXNZYUYXDK-MHECFPHRSA-N 428.400 3.719 0 1 IHAF O=C([C@@H]1CCc2nnc(C3CC3)n2C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662268 XVWYUYOKEHLKFA-MRXNPFEDSA-N 429.455 3.574 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587779509 SYFABRNOMUCRBR-HCQWSFJTSA-N 433.321 3.805 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587798569 OYMXIBRJJBOUBA-ZSEKCTLFSA-N 434.305 3.888 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587810393 XALXJXPQOWGTFQ-WVDJIFEKSA-N 438.293 3.856 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 962632336 IWCJETGSQBBOMM-JTSKRJEESA-N 448.441 3.592 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cn3c(Br)cccc3n2)N1 962969460 FMQKKTWJWROMSX-QFYYESIMSA-N 442.647 3.717 0 1 IHAF C[C@]1(c2ncc(Br)cc2Cl)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963218052 FSDCKJYJUSOCCR-LPHOPBHVSA-N 432.705 3.908 0 1 IHAF Cc1cc(-c2nc(-c3ccc(OCF)c(C)c3)n3c2CCO[C@H](CF)C3)cc(CO)n1 1772607784 JFNLFACLBDORRG-LJQANCHMSA-N 429.467 3.938 0 1 IHAF COc1ccc(N2C(=O)[C@@H]3NN=C(c4ccc(Cl)cc4)[C@H]3[C@@H]2c2cccc(F)c2)cn1 1857560029 KTZPZGHUJINSOX-FCEUIQTBSA-N 436.874 3.963 0 1 IHAF CN(C)CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(C5CCNCC5)cc4c32)cc1 1857617594 MDGZKHJZRDNJLU-UHFFFAOYSA-N 444.535 3.704 0 1 IHAF C[C@@H](O)CN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Br)cc2)[nH]1 1857761297 OZUBDHBASGODHY-GFCCVEGCSA-N 431.338 3.662 0 1 IHAF CC(=O)O[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)C1CCC(C)CC1 2356350645 HEQIRRKWWMLMKB-JABQCBPASA-N 433.589 3.965 0 1 IHAF COC(=O)[C@H](O)CC(C)=CCC[C@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356719214 QPDZPWIKRHCGIW-XMSQKQJNSA-N 447.572 3.799 0 1 IHAF Cc1c(O)n(-c2ccccc2)c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1=O 101808368 KMVPHZOICOHXRU-UHFFFAOYSA-N 435.427 3.996 0 3 IHAF Cc1cccc(C)c1-n1nnnc1[C@]1(C)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 199214898 ZSDKWPOWYAUFBQ-SANMLTNESA-N 444.583 3.781 0 3 IHAF COc1ccc(-c2noc(-c3ccc(F)cc3Cl)c2C(=O)NCCOCCO)cc1 2480983 KESYNTJVKXYLSQ-UHFFFAOYSA-N 434.851 3.548 0 1 IHAF CC[C@H](Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)OC 13794812 KVNHPGBQTSFJCB-AWEZNQCLSA-N 447.337 3.768 0 1 IHAF O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1 45365644 WTINBRGDWRUTBK-UHFFFAOYSA-N 428.233 3.986 0 1 IHAF COc1ccccc1C(=O)c1cnc(NC2CCN(c3nc4ccccc4[nH]3)CC2)nc1 72176277 WRWBEOKKFSBSLE-UHFFFAOYSA-N 428.496 3.673 0 1 IHAF Nc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085219 JXWUQFYUDGBOCI-QHCPKHFHSA-N 440.503 3.998 0 1 IHAF CCN(C)c1ncc(C(=O)NCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144610 GFDFUFPZGBTXCL-UHFFFAOYSA-N 436.512 3.556 0 1 IHAF O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCOC2)c1ccccc1C(F)(F)F 95562342 YZRQNIUEWFRVFG-UHFFFAOYSA-N 440.443 3.564 0 1 IHAF C/C=C/CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 100791902 WIPQYHNDILMGTM-JEIUALQUSA-N 425.310 3.977 0 1 IHAF Cc1cc(-c2cnc3c(NCCC(F)(F)F)nc(C#N)cn23)ccc1C(=O)NC1CC1 146674495 UZESTMZBQKFZKK-UHFFFAOYSA-N 428.418 3.833 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1 205640007 PQGBVTXVOBDHIA-HXUWFJFHSA-N 433.405 3.903 0 1 IHAF CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C(=O)c1ccc(-c2cnco2)cc1)C1CC1 223641749 OQOURUHLVDJRGF-TZIWHRDSSA-N 441.528 3.971 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 255255833 OQTHMXQOIPMBIV-KVIGOGPASA-N 448.644 3.737 0 1 IHAF C[C@@H]1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@H]1N 261164486 ROJUIQFJWVBSKO-IUODEOHRSA-N 429.496 3.909 0 1 IHAF CC(C)(O)CCC[C@@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@H]1O 473090256 NOYKABOIKMCYIR-RCZVLFRGSA-N 444.524 3.615 0 1 IHAF Nc1n[nH]c2cccc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(F)c5)CC4)cc3)c12 473168094 KEQJVXCNVVFRCN-UHFFFAOYSA-N 443.482 3.549 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc4nc(O)[nH]c4cc3[nH]1)C(=O)OC2 586915400 LSTMTIBUGCPPHG-WCIBSUBMSA-N 448.479 3.959 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4ncc(Cl)cc4[nH]3)cc2)cc1 586944202 NUNBJNXDWNDXMZ-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF COc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586950480 XDWBJTPSIQXVDX-UHFFFAOYSA-N 437.477 3.811 0 1 IHAF CC1=C(c2ccc3nc([C@@H]4CCCC[C@H]4NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587234922 AXJWAQFPDJJMRA-HZPDHXFCSA-N 425.533 3.869 0 1 IHAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587518043 ZCAWLIPNPUFFIL-AREMUKBSSA-N 447.487 3.519 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587772758 WDOIJNCHPPWUQE-MPBGBICISA-N 432.293 3.647 0 1 IHAF O=C(O)CCCc1cn(-c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)nn1 1857629790 FLYPRAHYUOKWDN-UHFFFAOYSA-N 433.312 3.898 0 1 IHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O 2356599406 XHODRTXQJFAAJR-RDGATRHJSA-N 429.557 3.868 0 1 IHAF O[C@@H]1CC[C@H](Cc2cc(COc3ccccc3)on2)O[C@H]1CN(CC1CC1)CC1CC1 2356628476 UYBZPLOFDRUEAT-GPXOXTDOSA-N 426.557 3.827 0 1 IHAF COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@H]4CNCc3ccco3)n(C)n2)cc1OC 2356841940 MJNGSTYIHVZWET-CUWPLCDZSA-N 436.556 3.665 0 1 IHAF COc1cccc(NC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccnc2)c1 4733222 UWHFKZIYVWZHTH-GOTSBHOMSA-N 447.491 3.657 0 3 IHAF COc1ccccc1-c1onc(-c2ccccc2F)c1C(=O)NCCCN1CCCC1=O 2482581 PMTUVKKYAPMYLM-UHFFFAOYSA-N 437.471 3.899 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 4533608 CJXXTPKIJIJWRG-AZUAARDMSA-N 427.570 3.520 0 1 IHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCN4CCCC4)C(=O)N23)cc1 12360854 CLGSNEULNNWYBU-VWNXMTODSA-N 444.535 3.551 0 1 IHAF C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O 15214876 PFYKDKMYQRWRGF-DHIUTWEWSA-N 440.547 3.881 0 1 IHAF biogenic COc1ccc([S@](=O)Cc2ccc(C(=O)N3CCN(C4CCCCC4)CC3)o2)cc1 20514955 IDLBPUIMGTXYME-PMERELPUSA-N 430.570 3.687 0 1 IHAF O=C(O)C[C@H](O)C[C@@H](O)COc1cc(OCc2ccc(F)cc2)c(Cl)cc1Cl 26745002 FBQYTAFBJJNRNA-ZIAGYGMSSA-N 433.259 3.677 0 1 IHAF COC(=O)[C@@H]1C[C@@H](SC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28703476 SIUXIXPAKGOVLQ-KWMFLVSKSA-N 448.537 3.717 0 1 IHAF in-vivo O=C(Nc1cc(-c2ccccc2)n[nH]1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 40422592 KHMDATMNRPBGFF-UHFFFAOYSA-N 431.525 3.949 0 1 IHAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(F)c(O)c2)c1 68245985 SICPNVSSMIOAEC-CYBMUJFWSA-N 445.454 3.999 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCc2cccc(OC(F)(F)F)c2)co1 82073742 WLOOULFJTCKKBO-UHFFFAOYSA-N 447.413 3.937 0 1 IHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82127050 SHKPQAVRWIPOTQ-LPHOPBHVSA-N 449.555 3.577 0 1 IHAF CCCC[C@H](CC)CNc1nc(N2CCC[C@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82136503 HTTWSGHTDRBCJS-IRXDYDNUSA-N 443.592 3.977 0 1 IHAF CCCc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)cc2)cc1 84672021 DXBXXUJCXAWKMV-UHFFFAOYSA-N 427.614 3.968 0 1 IHAF biogenic Cc1cc(-c2cnn(CCCc3nn[nH]n3)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144939485 LASGABFFNCGIDD-OAQYLSRUSA-N 440.429 3.783 0 1 IHAF C[C@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)OC1=O 255242014 NABBJVJIYSVUML-VXGFSLDKSA-N 448.644 3.926 0 1 IHAF CCOc1ccc(-c2nc(NC(=O)CN)sc2-c2cc(OC)c(OC)c(OC)c2)cc1 299852418 RPYLXURUVSGFHG-UHFFFAOYSA-N 443.525 3.799 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2cc3cn[nH]c3cc2[nH]1 587109097 SCLQGYQBOBHDQJ-INIZCTEOSA-N 435.431 3.984 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(Br)ccnc2[nH]1 587184705 UPRDKHXFQSWYCY-NSHDSACASA-N 443.086 3.568 0 1 IHAF CCOC(=O)C(C[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OCC 587348198 MWXFUJRLCNPEIT-HYBUGGRVSA-N 444.455 3.781 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1nc(Br)cnc1Br)O2 587372509 LZIQDTBOIOPWGD-OAHLLOKOSA-N 427.096 3.773 0 1 IHAF COC(=O)Cn1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccccc21 962673387 UPHDZGUNSWEQHD-OZXSUGGESA-N 443.503 3.551 0 1 IHAF CCN(CC)CCNC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccccc12 1240474535 UBBSRZBMCDMZHA-UHFFFAOYSA-N 446.595 3.806 0 1 IHAF NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4nccc4n3)cc2)cc1O 1772594377 YJEOOALTTQPMKQ-UHFFFAOYSA-N 436.475 3.875 0 1 IHAF C[C@H](NC(=O)CC(N)=O)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](F)C2)cc1 1772614938 FIFQOXLINCTXDE-QMHKHESXSA-N 439.531 3.554 0 1 IHAF CC(=O)O[C@@H]1C[C@@]2(C)C=CC[C@@]34[C@@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356552560 UPWHPXWDXJPLIO-PLMFRQCPSA-N 442.552 3.988 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)COc2ccccc2)CC[C@]1(C)O 2356726438 VQSUKYOREZVZOQ-ZDXQCDESSA-N 444.597 3.773 0 1 IHAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCCCC3)cc21 760346 SMEWYKZAIFYJAP-ICSRJNTNSA-N 445.629 3.900 0 1 IHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1 13555163 AQEUHBJRRKZFBK-BRVOVERQSA-N 431.580 3.814 0 1 IHAF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O 13803826 UWHPJOBPMXNVII-INIZCTEOSA-N 430.295 3.643 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CC(=O)O)CC4)no2)cc1C#N 43206421 QIWHWPKYKRUPPI-UHFFFAOYSA-N 432.480 3.548 0 1 IHAF CCOc1ccc2oc(C(=O)N[C@@H](CS(C)(=O)=O)c3nc4ccccc4[nH]3)c(C)c2c1 71342063 KEBROSDILQVMIR-SFHVURJKSA-N 441.509 3.532 0 1 IHAF Fc1ccccc1Cn1cc(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)nn1 72171847 XGTOVQRVKOXBPN-UHFFFAOYSA-N 448.893 3.919 0 1 IHAF O=C(Nc1ccc(F)cc1)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73196229 OOFWFQVVSBEFPM-UHFFFAOYSA-N 425.366 3.820 0 1 IHAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187152 GFBTZHWWFNIOQG-UHFFFAOYSA-N 448.502 3.893 0 1 IHAF CC(C)c1n[nH]c2c1[C@H](c1cccnc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O 96177052 LBTWUUYWXYVXLJ-QFIPXVFZSA-N 445.479 3.704 0 1 IHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCC(F)(F)F)C21CC1 168376276 XVBHHAONFFWGKQ-LXTVHRRPSA-N 443.263 3.895 0 1 IHAF Cn1nnnc1SCC(=O)Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3n2C)cc1 198553697 CQFWSTDKSDJNHC-UHFFFAOYSA-N 448.339 3.801 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](c3ccoc3)OC2=O)[C@@]2(O)CC[C@H]3O[C@@]3(C)[C@@]12C 238753962 SFRFAFNPUPGNPG-CDLMHFOQSA-N 444.524 3.861 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(F)cc(Br)c3[nH]2)s1 587024397 YILIVDYWYNXDEN-UHFFFAOYSA-N 428.287 4.254 0 1 IHAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587080359 PBCROZNDXPWHDR-MRXNPFEDSA-N 433.903 3.999 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351160 IEXBZLWWJXZHCV-URXFXBBRSA-N 438.407 3.901 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(S(=O)(=O)N(C)C)cc4)o1)[C@@H](C2)C3=O 587447723 DLNDESSPINUXHZ-SBUREZEXSA-N 439.489 3.694 0 1 IHAF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1cncn1 587761772 VUTIZXFXRCDVNP-ODXCJYRJSA-N 431.309 3.860 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccn2)([C@@H](O)c2ccccn2)N1 587773348 QSMCLEPYYXXBSL-UBWHGVKJSA-N 428.305 3.890 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccc2F)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962643709 XULNSOAJKMWKHW-OWJWWREXSA-N 429.488 3.751 0 1 IHAF CCc1ccc([C@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962644789 XCVYUSGFEKHYPP-NQIIRXRSSA-N 437.414 3.855 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccc(OC)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1=O 962762613 JRBZWQXOWCLVQG-SXWKCWPCSA-N 444.453 3.577 0 1 IHAF Cc1cccc2c1[C@@H](c1ccc(-c3nn[nH]n3)cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841310 LAQPYXJDBCKAKV-WIYYLYMNSA-N 449.511 3.901 0 1 IHAF Cc1cccc(Cl)c1OC1CN([C@@H](C)c2nc(O)c3cnn(C4CCOCC4)c3n2)C1 1772589883 YKADQASNPMEPGU-AWEZNQCLSA-N 443.935 3.669 0 1 IHAF Cc1nn(-c2nc(O)c3sccc3n2)c(C)c1C(=O)N1CCC(C(F)(F)F)CC1 1857597888 NPZWXHJEFSBFKE-UHFFFAOYSA-N 425.436 3.614 0 1 IHAF O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857654293 UPMMAODZPJOUJM-OALUTQOASA-N 425.598 3.979 0 1 IHAF O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1ccc(F)cn1 1911583131 SVDUOSYBBYZAAB-KOMQPUFPSA-N 432.434 3.679 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)C1 2356408097 UTSMACJXUMPFQH-PKTRYHQESA-N 448.644 3.735 0 1 IHAF CC1=C(C(=O)N(C(C)C)C(C)C)C[C@H](CC(=O)NC2CC2)C(=O)N1Cc1ccc(F)cc1 72137670 IJSPVPPJCNYJPI-LJQANCHMSA-N 443.563 3.762 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)N1CCOCC1 773187 CWEILZUDTXKKNE-PZJWPPBQSA-N 432.879 3.828 0 1 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4296953 HUGBYUOZHOTMBK-XDCJIHQESA-N 445.947 3.515 0 1 IHAF CCN1CCN(C(=O)c2ccc(N3CCC(NCc4cc5ccccc5[nH]4)CC3)cc2)CC1 12035113 KDEDZCGAZIHYFT-UHFFFAOYSA-N 445.611 3.704 0 1 IHAF O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667588 SUHGCSTVQXPTOC-GGAORHGYSA-N 442.966 3.699 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1 49035108 NXPQBVTVDAZRRT-GDBMZVCRSA-N 448.417 3.850 0 1 IHAF Cc1ccccc1-c1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1C 49807748 HFEXLEDGEIRGNS-UHFFFAOYSA-N 429.563 3.506 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCc1ccccc1OC 82209301 XTRBJHHXMGFNHY-PBBPZSLHSA-N 428.573 3.844 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1 95893296 NKAPGTMPGWIJQI-WPFOTENUSA-N 434.536 3.591 0 1 IHAF Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@@H]2[C@H]3CN(CC4CC4)C[C@H]32)c1 101270893 DKYPWVLLGYCVPS-PMOLBWCYSA-N 448.489 3.549 0 1 IHAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC([C@H](O)c3ccccc3)CC1)=N2 101761232 IWVFIFQKSSKTEW-IIMAJNMQSA-N 429.542 3.607 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccncc1Cl 146090502 OAXYHNJEUSZWGS-KBXCAEBGSA-N 430.936 3.572 0 1 IHAF CCOCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168463822 JXVZBJWJUVBUSQ-FCGDIQPGSA-N 447.373 3.759 0 1 IHAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)C(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1 205438744 MBHAWZXUFVGFIE-QHCPKHFHSA-N 438.480 3.662 0 1 IHAF Cc1ccc(-c2noc(CNC3CC(F)(F)C3)n2)cc1NC(=O)c1cnc2ccccn12 206119129 VWCUNZJDOSTKOT-UHFFFAOYSA-N 438.438 3.832 0 1 IHAF Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C=O)CC1 218705798 OHPGVBAFZWTDHG-UHFFFAOYSA-N 448.424 3.814 0 1 IHAF CCn1ccc(-n2nnc3c2C[C@H](C)N(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1 222047151 JKXUCUMFOJGLGA-NSHDSACASA-N 438.841 3.743 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659971 LLYKFTJDMLXUDK-FTLKOTCUSA-N 433.548 3.542 0 1 IHAF COc1ccc(SCC(=O)NC[C@H]2[C@H](C/C=C/CCCC(=O)O)[C@H]3CC[C@H]2O3)cc1 253852882 NQMJGHAXAWFGIU-PYLCENNNSA-N 433.570 3.898 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299886648 XOAFWDATDIDAKC-VQUVXCFPSA-N 446.954 3.703 0 1 IHAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3ncccc3C(=O)O)nc2c1 586966997 OPMMKPKSVIZKGL-UHFFFAOYSA-N 436.287 3.888 0 1 IHAF Brc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2n1 586968627 BNRGUCKDVGXVOA-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF Oc1nc2cc3nc(CCc4nnc(-c5cc(F)ccc5Br)o4)[nH]c3cc2[nH]1 587158014 UBXZRGDNAXRXBY-UHFFFAOYSA-N 443.236 3.882 0 1 IHAF CCCCCCc1cc2c(O)nc(O)nc2nc1-c1c(O)cc(O)cc1CC(=O)OCC 587560082 WUAQNAKIRUHTLU-UHFFFAOYSA-N 441.484 3.743 0 1 IHAF CCCn1cnc2c1c(=O)n(CCCc1c(C)[nH]c3cc(Cl)c(F)cc13)c(=O)n2C 587632324 ULEWVSHRPGECDU-UHFFFAOYSA-N 431.899 3.522 0 1 IHAF CCOc1ccc(-c2nn(-c3nc(C)c(C)c(O)n3)c(=O)c3ccccc23)cc1OCC 587669414 LXXHMYQADFLMCV-UHFFFAOYSA-N 432.480 3.963 0 1 IHAF O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)n1nc2cc1Oc1ccc(F)cc1-2 587874315 UTSOMTNNXKQLHV-UHFFFAOYSA-N 430.321 3.808 0 1 IHAF CCOC(=O)[C@H]1Cc2ccncc2[C@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952119 HIWOIBCBEGFTLO-WZONZLPQSA-N 446.469 3.731 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2nc3ccccc3nc2Br)N1 963215546 BQXHRLBJRYYTCF-QZTJIDSGSA-N 435.281 3.629 0 1 IHAF Cc1cc2c(cc1O)[C@H](c1cccc(OCCCN3CCC[C@@H](C)C3)c1)N[C@H](C(=O)O)C2 963490477 KENYKUUFCNCNCH-LAMXGVLKSA-N 438.568 3.890 0 1 IHAF CCCCc1ccc(-n2c(=O)n3n(c2=O)[C@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 1772643296 MIXPWAMZPZUKCH-JOCHJYFZSA-N 433.508 3.549 0 1 IHAF O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)c1 1857565855 ADNXFCXKAMMQNI-FUHWJXTLSA-N 445.418 3.774 0 1 IHAF C[C@@H](c1ccc(NC(=O)N2CC(c3ccc(=N)[nH]c3)C2)cc1)N1Cc2ccccc2C1=O 1857601890 OAAQSHATGHZRCQ-INIZCTEOSA-N 427.508 3.842 0 1 IHAF C[C@@H]1CN2C[C@H]3[C@H]4C[C@@H]5[C@H](CC(=O)[C@@H]6C[C@H](O)CC[C@@]65C)[C@@H]4CC[C@@H]3C[C@@H]2[C@](C)(O)C1 2356516906 OVHUAFPHYGFWPY-GQVYNERASA-N 429.645 3.886 0 1 IHAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@H](C4=CC(=O)O[C@@H]4O)[C@@]3(C)CC[C@H]21 2356558375 XVZCIUKHFNVGBK-JATXVMTNSA-N 428.569 3.933 0 1 IHAF COc1ccc([C@@H]2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)cc1 13125832 FOPLKEHVOGUTNP-QFIPXVFZSA-N 438.480 3.644 0 3 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCN1CCOCC1 4212471 CVOXNWWNRXJUFU-DHIUTWEWSA-N 431.577 3.548 0 1 IHAF CCc1cc(OCC(C)(C)CN(C)C)c(F)c([C@@H](Nc2ccc(C(=N)N)cc2)C(=O)O)c1 16052582 ZLPZGXNFKLAJEI-OAQYLSRUSA-N 444.551 3.877 0 1 IHAF in-vitro COc1ccc(SCC(=O)NC[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C/C=C/CCCC(=O)O)cc1 26502449 NQMJGHAXAWFGIU-SBCGTVQOSA-N 433.570 3.898 0 1 IHAF COc1ccc(CNCCCN2CCN(CCCN(CC(C)C)CC(C)C)CC2)cc1 27212017 CIUZJEYSSWOHIB-UHFFFAOYSA-N 432.697 3.797 0 1 IHAF C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@H]1OCC2=CC(C(N)=O)=CC[C@H]21 28821528 TZGHJRPUBWXMCC-FIMBPPNMSA-N 435.543 3.636 0 1 IHAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccc(C)n2)cc1 28890896 NXEIMMLJKNNQSO-UHFFFAOYSA-N 443.956 3.864 0 1 IHAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2Br)C1=O 49070718 LBLTUIPDXNIWQO-GHTZIAJQSA-N 438.325 3.635 0 1 IHAF CCc1cc(CC)nc(OCCCn2c3c(c4cc(-n5cnnn5)ccc42)CCCC3)n1 95574482 GQFBYTIMRWRECO-UHFFFAOYSA-N 431.544 3.880 0 1 IHAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894487 AAJIKCSTSBPVLC-SLSDLSHTSA-N 446.478 3.544 0 1 IHAF Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CCNCC4)nc3)nc12 96167797 HZTVAWJXBQJPLJ-UHFFFAOYSA-N 447.930 3.907 0 1 IHAF NC1CCN(C(=O)c2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 96174146 GVURCZNLSCEFOY-UHFFFAOYSA-N 437.507 3.617 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc(Oc3ccccc3)cc2)n1 114080130 QVIJKFUZGKPKSV-UHFFFAOYSA-N 428.496 3.643 0 1 IHAF Cc1cc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)cnc1N1CCNCC1 117684927 MSKGFMBSNBBHMB-UHFFFAOYSA-N 428.544 3.951 0 1 IHAF COc1cc2nc(N3CC[C@H](C)C3)[nH]c(=NCCCCCN3CCCC3)c2cc1OC 473112491 DZVWRIJPPCWHNG-SFHVURJKSA-N 427.593 3.593 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cccc(C(N)=O)c3[nH]2)c1 587050056 MLWNXYMYSWEXCV-MDZDMXLPSA-N 425.876 3.706 0 1 IHAF O=C(CCCc1nc2cc(I)cnc2[nH]1)c1ccc(Cl)cn1 587081637 SDDCJYAYBMTIRW-UHFFFAOYSA-N 426.645 3.817 0 1 IHAF COc1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)nn1-c1ccccc1F 587157237 YIEKGQRIPVMKBT-UHFFFAOYSA-N 440.378 3.857 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339836 ZWORSKRVUSATOH-JTHBVZDNSA-N 444.455 3.969 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccsc2N(C(C)C)C(=O)[C@@H]1C(=O)OC 587494073 HWDDFWRKMSLANE-WZONZLPQSA-N 443.521 3.811 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587778357 MHEJXVRBIUTJFW-WIUDPPPLSA-N 449.320 3.980 0 1 IHAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1 962646091 WEHSUDVUOJSWFA-RBQRDFNRSA-N 449.425 3.925 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1F)c1ccccc1-n1nccn1 1772589662 HLBRMVOMAYGAMW-HOTGVXAUSA-N 434.397 3.583 0 1 IHAF COc1ccc(N(CCN(C)C)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC 1857587304 LVJWBGHLHZZZMA-UHFFFAOYSA-N 441.528 3.500 0 1 IHAF COC(=O)C[S@@](=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857608206 PGJOCOOAQOSYGO-ILHIWHGASA-N 446.956 3.912 0 1 IHAF O=C(CC[C@H]1CCCN(C(=O)CCCc2ccccc2)C1)N1CCN(c2ccccn2)CC1 19113901 WLHJZWAXDRQPAV-XMMPIXPASA-N 448.611 3.772 0 3 IHAF CC(=O)Nc1cccc(NC(=O)C[C@]2(C)N=C(c3cccc(Br)c3)N(C)O2)c1 206057235 WCMDATVGTGVBRL-HXUWFJFHSA-N 445.317 3.776 0 3 IHAF COc1ccc(CN[C@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)cc1 5070838 GPOCPESPEZAFGI-JTSKRJEESA-N 425.573 3.767 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2CCc3cc4onc(C)c4cc3CC2)n1C 29126996 VPCYWMAVRBKXBM-UHFFFAOYSA-N 438.557 3.811 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 43021568 FDJWOIWYNAKTKU-GGAORHGYSA-N 428.916 3.936 0 1 IHAF COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 45284745 NLZUDFLVRUSRKX-OAQYLSRUSA-N 441.534 3.670 0 1 IHAF COc1ccccc1-c1cn(-c2ccc(O)c(C(=O)NCCc3ccc(F)cc3)c2)nn1 53293926 IIDMRWJVLZTEOC-UHFFFAOYSA-N 432.455 3.760 0 1 IHAF CC1(C)Oc2cc(O)ccc2[C@H]2C1=CCn1c(=O)n(-c3ccc(C(C)(C)C)cc3)c(=O)n12 72107075 NBWSQFJJGIGNEX-NRFANRHFSA-N 433.508 3.504 0 1 IHAF Cc1cccc(F)c1-c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)c(=O)n(C)n12 82156174 UYBZMQSDHCLFST-UHFFFAOYSA-N 449.461 3.549 0 1 IHAF O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12 98208186 RHZPBNHUNKAZOC-UHFFFAOYSA-N 435.915 3.728 0 1 IHAF in-vitro Cc1ccc(OCCCNC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1C 101030544 BEDSVMMRGDTSTP-ZRZAMGCNSA-N 432.520 3.958 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 169366839 WSWGAWAOUISRKA-CQSOASKCSA-N 440.975 3.570 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 257374920 AEDBOXCTQDATMF-QLSBLXHVSA-N 446.628 3.944 0 1 IHAF endogenous,in-man O=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2C[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@H]1C2 261091035 DMOGSWQIKPEGKH-BJOOFOGMSA-N 446.408 3.535 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 261130090 KZGFFOLRMVIQPW-QGKKGPLKSA-N 430.552 3.954 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCCC4)c3Cl)C2)cc1 261169652 SQCOASZKLFFXMO-HNAYVOBHSA-N 429.952 3.585 0 1 IHAF CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@H]2N1CCCC1 299833814 WYIGAGMGNRKYEG-RZUBCFFCSA-N 438.399 3.612 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2 299883147 QVWREUAHNLPDHG-CCWCRHFPSA-N 441.480 3.820 0 1 IHAF O=C(c1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1)N1CCN(CCO)CC1 587026430 FHLMFUFBCQMARD-UHFFFAOYSA-N 432.549 3.709 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 587075551 DVEWWOWARYTLMR-LJQANCHMSA-N 432.933 3.864 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1ccc(OC)c(OC)c1OC)CC2=O 587481144 PVJJZTLXAHMTKT-XMMPIXPASA-N 444.480 3.794 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587701809 CZBNHMWKHJHFRL-HUTHGQBESA-N 448.258 3.929 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587726121 UREGJUVTGAZYAJ-YPMLDQLKSA-N 445.329 3.897 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1N[C@H](C)Cc3cc(Br)c(F)cc31)OCO2 587831891 AKDZPAHTAAKETL-BIBXISHDSA-N 438.293 3.966 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587833951 JDWHMKWWOGARAK-GTJPDFRWSA-N 434.305 3.864 0 1 IHAF COC(=O)c1sc2ncc([C@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2c1C 963240774 ZLWXEYNQUPMCBL-RBUKOAKNSA-N 433.489 3.628 0 1 IHAF CCOC(=O)c1ccccc1[C@@]1(c2ccsc2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963468695 IQAWLWKPOWTYIN-GBXCKJPGSA-N 437.517 3.830 0 1 IHAF COC(=O)[C@@H](NCCN(C)c1nc2ccc(Cl)nc2[nH]1)c1cc(Cl)cc(Cl)c1 1772575534 ZZQAPYUWPAKFQO-HNNXBMFYSA-N 442.734 3.858 0 1 IHAF CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cc[nH]n4)c[nH]c3n2)c(OC)c1 1772579969 ZQJBCQIDKBUHNR-UHFFFAOYSA-N 447.499 3.781 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CN(CC4CC4)CC4CC4)O3)no2)cc1 2356658324 NVTXQIANOLVGTQ-LSQMVHIFSA-N 426.557 3.923 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@@H](O)CC 770492 YYGFOQOHKFONBZ-ZKYUUJBMSA-N 434.895 3.857 0 1 IHAF Cc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cccc(C)c2)c1 13864361 HRUTVAIEKKWJGU-UHFFFAOYSA-N 440.521 3.682 0 1 IHAF COc1ccc(SCC(=O)NC[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C/C=C/CCCC(=O)O)cc1 26502452 NQMJGHAXAWFGIU-SWYZBVJMSA-N 433.570 3.898 0 1 IHAF COc1cccc([C@@H]2SCC(=O)N2CCN2C(=O)CS[C@@H]2c2cccc(OC)c2)c1 26667555 CIAMRVGNZFGZKD-SZPZYZBQSA-N 444.578 3.552 0 1 IHAF CCCN(CCC)C(=O)C1=C2c3ccccc3[C@@H]3C=CC=C(N=C1N1CCN(C)CC1)[C@H]23 29341067 AFARUHBYSUPYBG-NZQKXSOJSA-N 430.596 3.915 0 1 IHAF CCOc1ccc2cc(C3=NN(C(=O)CCC(=O)O)[C@H](c4ccc(C)cc4)C3)c(=O)[nH]c2c1 34201577 AZBQBTFKLZCMOM-QFIPXVFZSA-N 447.491 3.778 0 1 IHAF NC1=NC(=S)N=C(N)C1[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 53122824 OBXRCCNOSASWDZ-CQSZACIVSA-N 447.347 3.694 0 1 IHAF CCCCN(CCCC)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177093 LXLSECQHAMOFFZ-QHAWAJNXSA-N 426.561 3.513 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95688645 VAJTWMVZCANAHM-YZZKKUAISA-N 445.604 3.641 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95894310 KIOABNLOXBVBAW-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccccc4Cl)CC3)ccc2n1 96928679 LDJBZHHJYZPGMY-UHFFFAOYSA-N 445.017 3.788 0 1 IHAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCCO1 166158579 VZXNRXCCBRFQHT-FYYLOGMGSA-N 432.524 3.860 0 1 IHAF O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2ccccc2OC(F)(F)F)cc1 166245352 BJTHOWFGFBIACU-OAHLLOKOSA-N 439.386 3.619 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3)C2)cc1 169709185 NYUDTEMDIGEGOT-XERREHJYSA-N 431.483 3.970 0 1 IHAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@@H](c2ccc(O)cc2)[C@H](O)C3)cc1 215356409 DPHZHJSDHLZESJ-VWNXMTODSA-N 436.460 3.665 0 1 IHAF O=C(N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccs3)C[C@H]21)c1ccc(Cl)cc1Cl 261082542 BYCMIPZRERSMSB-SGIREYDYSA-N 445.393 3.884 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@H](C)CN(C)C 299879731 LDRUZTNCTPOYFP-QPJICYPMSA-N 429.948 3.897 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(C)cnc3[nH]2)c1 586931188 XYGKXTVMNUUHNN-UHFFFAOYSA-N 427.574 3.954 0 1 IHAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(I)ccc3[nH]2)cc1 586950312 FGVMHUVTMFIUON-UHFFFAOYSA-N 441.294 3.985 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 587560745 FKXIPFMZHYKBIJ-VSTWWDQDSA-N 431.492 3.931 0 1 IHAF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)c3ccc4c(c3)OCCO4)c2c1 587650135 YFXZNLXZZMSRMX-UHFFFAOYSA-N 425.384 3.592 0 1 IHAF CCCCS[C@@H]1NC(=O)[C@@H]2[C@H](N=C3CCCC(O)=C3[C@@H]2c2ccc(O)c(OCC)c2)N1 618016642 PTSIBLSZPQHRDT-DXKRWKNPSA-N 445.585 3.804 0 1 IHAF O=C(NCCOCCO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772583180 ROQOPYWHWVKAAF-PKNBQFBNSA-N 443.507 3.611 0 1 IHAF CC(=O)N[C@]1(CO)CCc2ccc(-c3nnc(-c4ccc(OC(C)C)c(C)c4)o3)cc2C1 1772649777 AICSALBSALSCEK-RUZDIDTESA-N 435.524 3.855 0 1 IHAF COc1ccc(Oc2ccc([C@@H](C(C)C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857610721 HSNIKRVHDBOQQG-HXUWFJFHSA-N 445.527 3.831 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCC(C)(C)CO)cc1 770978 AICQKJOWCHVQAK-GMAHTHKFSA-N 440.540 3.711 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045215 RDVNVFCMIYRLDP-BGWNEDDSSA-N 449.576 3.626 0 1 IHAF COc1cccc(C(=O)N2CCN(Cc3cccc(NC(=O)c4cccs4)c3)CC2)c1 45322334 XDWYRFSFQXUDNB-UHFFFAOYSA-N 435.549 3.967 0 1 IHAF Cc1ccc(OCCCCN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 49114420 JRVRAPFQNSIBJC-QHCPKHFHSA-N 430.499 3.544 0 1 IHAF COc1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59081612 DFSLJMTUTPQCHL-UHFFFAOYSA-N 429.469 3.924 0 1 IHAF O=C(NCC1CCCCC1)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081184 ILQHLZKDUPUBTM-SFHVURJKSA-N 439.512 3.619 0 1 IHAF Cc1c(C2=C[C@@H](c3cccc(Br)c3)NC(=S)N2)nnn1Cc1ccccc1 95577152 IWEJEOWWKDPROU-KRWDZBQOSA-N 440.370 3.957 0 1 IHAF COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCCC1 95866577 IPLNHAYRQIJWSP-IQFVJIFQSA-N 440.584 3.523 0 1 IHAF O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)CC2 115605771 HCEUKUYCMKEOMQ-OAHLLOKOSA-N 436.346 3.982 0 1 IHAF C[C@H]1CN(c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccsc4)nc3n2)C[C@@H](C)O1 139186763 DETPRRLRSUEHQT-HRCADAONSA-N 425.558 3.592 0 1 IHAF C[C@@H](c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1)c1n[nH]c(=O)c2c1CCCC2 169171167 LSDXFEXCIQWPIY-SFHVURJKSA-N 444.579 3.759 0 1 IHAF COCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@@H]3N4)ccc21 169694777 DTEYHUHYFFWHFM-UWJYYQICSA-N 449.576 3.961 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1 169707407 RQNZLUAQDYWSGX-ZDUSSCGKSA-N 448.376 3.652 0 1 IHAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586935313 DRCBYCQCELRLEE-LBPRGKRZSA-N 433.843 3.652 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 586951499 PGVHTOCFEZFMHZ-UHFFFAOYSA-N 445.701 3.621 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H]2CCCC[C@H]21 586962516 XIJCVXMZGBNOSU-SVIJTADQSA-N 437.525 3.839 0 1 IHAF Cc1ccc(-n2ccnc2SCc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c(C)c1 586967086 WBQVOIDRUHLKFL-UHFFFAOYSA-N 441.582 3.908 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2cc(Br)ncc2[nH]1 586980448 ZNYAJDBWIMRKFV-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@]3(C)C=C(c4ccccc4F)NO3)[nH]c2c1 587158377 WXZBVCUXGPBBEC-OAQYLSRUSA-N 430.505 3.524 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(Br)c[nH]c-2n1 587181606 WRIRIBWOZGAPOG-LURJTMIESA-N 447.078 3.506 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(F)c(-c4noc(Cn5ccnc5C)n4)c1)[C@@H](C2)C3=O 587423359 IKFFCYXTZXBNOJ-GAJHUEQPSA-N 446.438 3.926 0 1 IHAF COc1ccc(CN2CC[C@]3(CC2=O)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1 587583490 SKTVMDXEJQDNBQ-ZEQKJWHPSA-N 445.471 3.924 0 1 IHAF COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)c1ccc(Cl)cc1Cl 587649240 NFWDCYVWGRYRGK-UHFFFAOYSA-N 426.277 3.896 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587721397 PVKNNBIAKNQCAG-MGNBDDOMSA-N 430.268 3.807 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccn2)([C@H](O)c2ccccn2)N1 587768425 CWBQEIFZVTVETF-OBVPDXSSSA-N 428.305 3.890 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(Cc3ccc(Br)cc3C2)N1 962624236 BHDBLHRHUPJIBH-RDTXWAMCSA-N 442.231 3.941 0 1 IHAF CCc1ccccc1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857571754 YVQVGWYZTKDMRN-UHFFFAOYSA-N 435.592 3.673 0 1 IHAF CN(C)CCNC(=O)c1ccc(-c2cn3c(-c4ccc5ncccc5c4)cnc3cn2)cc1 1857585711 LVCLSJNUPWWVFM-UHFFFAOYSA-N 436.519 3.903 0 1 IHAF COc1cc(OC)c2c(Oc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1 1857641812 OMSKGBHSWKMKBQ-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356372797 MLLZWBSZKXPYSZ-ZRBLBEILSA-N 432.630 3.973 0 1 IHAF COc1ccc2cc1Oc1ccc(cc1)C=CC(=O)NCCCNCCCCNC(=O)C=C2 2356624649 IXYCICGPUOJVOW-UHFFFAOYSA-N 449.551 3.520 0 1 IHAF COC(=O)[C@@]1(Cc2ccc(O)c(CCC(C)(C)OC)c2)OC(=O)C(O)=C1c1ccccc1 2356786535 AVQBOUXEXZCVGX-VWLOTQADSA-N 440.492 3.730 0 1 IHAF CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(F)cc3)C2)cc1 9392120 AVNCKBXNAQVSCG-IBGZPJMESA-N 427.457 3.782 0 3 IHAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccc(F)cc2CS3)cc1 26670448 VRUCBLAUNYFIPA-UHFFFAOYSA-N 429.420 3.950 0 1 IHAF C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(S(C)(=O)=O)cc3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4 27418134 TWPUOZDHUHAUCX-BKAUZXKHSA-N 448.581 3.870 0 1 IHAF COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2CCCF 29338425 HXWLAJVUJSVENX-QZWWFDLISA-N 431.289 3.760 0 1 IHAF CNC(=O)c1ccccc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21 36348732 KWGCEVMOYJHJRB-UHFFFAOYSA-N 433.468 3.550 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 40394007 MBCIBUXZJAIISR-NKDGXUACSA-N 429.273 3.829 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C/C=C/CF 62224503 YANGDSFZAMQEBP-BYQGVBOCSA-N 443.300 3.926 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081631 MJVUWJGNYHMQQJ-FGZHOGPDSA-N 447.535 3.984 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCCCC1 95893293 NKAPGTMPGWIJQI-WMTXJRDZSA-N 434.536 3.591 0 1 IHAF CCc1nc(Cl)c([C@H]2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OCc2ccccc2)[nH]1 103287045 DACSMGZMYHSVSW-SFHVURJKSA-N 429.904 3.777 0 1 IHAF COc1cccc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n1 198797520 XEJVOHJPABBJEE-UHFFFAOYSA-N 431.871 3.676 0 1 IHAF CCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC)CC1 201234323 GGFKADSGLCZWRD-HFYIDVTOSA-N 428.536 3.729 0 1 IHAF CCNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204171672 KXTGQCBCZZJSHS-UHFFFAOYSA-N 432.528 3.795 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1 587005612 MXTXRAWPZYFNAJ-UHFFFAOYSA-N 444.742 3.514 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(CO)ccc4F)[nH]c3c2)cc1 587140200 IMJDRLUSEBICQZ-UHFFFAOYSA-N 427.457 3.671 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)[C@H]2C(=O)CCc3c2nc2cccc4c2c3CC4)c(Cl)c1 587216710 KKQYQAHJZJXHIF-NRFANRHFSA-N 439.920 3.872 0 1 IHAF COc1cc(OC)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1I 587388017 ZAPQTLFDJGTRCS-MRXNPFEDSA-N 439.249 3.906 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H](N=O)C2 587569201 FUQBWWAYECVHDT-LGVFNWMJSA-N 433.416 3.958 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587742343 KSCQFUVOJDBCAT-GTJPDFRWSA-N 433.321 3.869 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587854293 SNQPFUOBYVEAKQ-HWPZZCPQSA-N 426.355 3.813 0 1 IHAF Cc1ccc2c(C[n+]3cn(Cn4nnc5ccccc54)c4ccccc43)cc(=O)oc2c1C 653696808 AJJMJALPZKREGQ-UHFFFAOYSA-N 436.495 3.951 0 1 IHAF COc1ccc([C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@]23NCCc2cc(C)c(F)cc23)cc1 962148702 UJOAEPZIKIKARB-DQEYMECFSA-N 435.451 3.912 0 1 IHAF CCOc1cc2c(cc1[C@@H]1N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc31)O[C@@H](C)C2 962633028 LSZLGGYNYXEPSN-VNNHTSALSA-N 437.414 3.996 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(-c3ccc4c(c3)OCO4)no2)N1 962979555 STVUNWIRAJNMON-YJYMSZOUSA-N 434.782 3.690 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1cc(Cl)nc(C)n1)N(C(=O)c1ccccc1N)CC2 963134377 CALBCOIEOMDBGI-NRFANRHFSA-N 438.915 3.826 0 1 IHAF CC[C@@H](O)c1c[nH]c([C@]2(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963472138 PCDPZOLWHRMLQI-JCGVRSQUSA-N 447.746 3.685 0 1 IHAF COC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CCN1 1772603162 BCOHYAVYZWPAHD-INIZCTEOSA-N 446.429 3.501 0 1 IHAF COC(=O)c1c[nH]c2ccc(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2c1=O 1772620231 JIDLFXYFCHNELR-UHFFFAOYSA-N 445.441 3.656 0 1 IHAF COC(=O)N1N=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 1857557288 KTCYQJAKQPKENR-MRXNPFEDSA-N 430.457 3.647 0 1 IHAF O=C(c1c2c(nn1-c1ccc(O)cc1)CC[C@@H](NCCc1ccccc1)C2)N1CCCCC1 1857599253 NKJRGQRURURYMH-OAQYLSRUSA-N 444.579 3.894 0 1 IHAF COc1ccc(NC(=O)Nc2nc3c(s2)C[C@H](N2C(=O)c4ccccc4C2=O)CC3)cc1 1857648257 MQFYILNQBYDSGI-CQSZACIVSA-N 448.504 3.949 0 1 IHAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4cn(C)c5ccccc45)C[C@H]3F)[nH]c2c1 2356300047 SMFUOGGSZQYUSD-XMSQKQJNSA-N 436.487 3.580 0 1 IHAF CC(=O)O[C@@H]1C[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]12O 2356475062 NKANCEACKQLYCR-NEJLNBSCSA-N 444.568 3.784 0 1 IHAF CC(=O)N(CCOc1cccc2ccccc12)CCc1ccc(NS(C)(=O)=O)cc1 594978 NSXHCQYUSBIMAJ-UHFFFAOYSA-N 426.538 3.681 0 1 IHAF in-vivo COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1 1906689 JZNSSORGEFVGFQ-UHFFFAOYSA-N 427.478 3.725 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCC(C)CC1)[C@@H]1c3ccccc3CCN1C2=O 2456027 DPGJRRAYINADQC-ZEQRLZLVSA-N 434.536 3.799 0 1 IHAF COc1ccc(-c2noc(-c3cc(Br)ccc3F)c2C(=O)NCCO)cc1 2480899 YHZKCRHHNLXIBS-UHFFFAOYSA-N 435.249 3.641 0 1 IHAF O[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]2[C@H]1OCc1ccccc1 15206557 IADVUVVIWYXFFK-DTILQVPTSA-N 430.541 3.835 0 1 IHAF O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21 64548532 QCIZDOBRHYWEBN-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1C2 66167129 CLVJABMIVJBQTL-UHFFFAOYSA-N 449.507 3.828 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl 88261158 ZBOFPUGFDSPMNK-GMAHTHKFSA-N 449.016 3.648 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1 100286746 RXSZVATZOHGMCK-ZWKOTPCHSA-N 427.913 3.640 0 1 IHAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CCCc3ccccc3)C2=O)cc1 103243724 JIMVRPNNVVSKJE-UHFFFAOYSA-N 429.520 3.947 0 1 IHAF S=C1N=C(c2ccc(Br)cc2)C[C@H](c2cc3ccccc3n3nnnc23)N1 139226655 YHDYOKULCIVSOB-MRXNPFEDSA-N 437.326 3.849 0 1 IHAF c1cc2c3cnc(Nc4ccc(NC5CCNCC5)nn4)nc3n(C3CCCC3)c2cn1 169706678 VXTCGNYHDLHMIV-UHFFFAOYSA-N 429.532 3.792 0 1 IHAF OC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706686 ICHZFBRRGBOMQI-UHFFFAOYSA-N 430.516 3.589 0 1 IHAF Cc1nc2ccccn2c1C(=O)C(CSC(=S)N(C)C)CSC(=S)N(C)C 207748776 YNJHVHNZPGHJSH-UHFFFAOYSA-N 440.685 3.601 0 1 IHAF Cc1ccc(-c2csc(Cn3nc(C[C@@H]4CN=CCO4)c4ccccc4c3=O)n2)cc1 209639999 RRTFTCWBSZFCFT-GOSISDBHSA-N 430.533 3.889 0 1 IHAF COc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1C 586951144 IWNQMKUSADGHCI-UHFFFAOYSA-N 436.331 3.750 0 1 IHAF Nc1ccnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc12 586956625 PYSDKMHVJATDFC-UHFFFAOYSA-N 425.901 3.612 0 1 IHAF O=C(c1ccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2c1)N1CCN(CCO)CC1 587153633 WEARSJHWGPDTJD-UHFFFAOYSA-N 444.510 3.786 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610911 YJSXYWIQRNBGNS-LLMIVBOJSA-N 444.505 3.807 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587742831 UELXWZAZAAWFPV-ZSEKCTLFSA-N 435.337 3.853 0 1 IHAF COC(=O)C[S@](=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857619819 PGJOCOOAQOSYGO-WYIRRWHOSA-N 446.956 3.912 0 1 IHAF O=S(=O)(c1ccc2c(c1)c(Nc1ccc(F)cc1)nn2C1CC1)N1CCC(CO)CC1 1911580891 PKSRZMZPXOSGTP-UHFFFAOYSA-N 444.532 3.647 0 1 IHAF CCCCC(=O)N(C)c1c(C)nc2ccc(C(=O)NCCOc3ccc(OC)cc3)cn12 61928643 ILJDGORZJYLEJO-UHFFFAOYSA-N 438.528 3.613 0 3 IHAF O=C(N[C@@H](C(=O)N1CCC(CN2CCCC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 28957252 FGZDFSNJGZWWFL-RUZDIDTESA-N 444.579 3.973 0 1 IHAF O=C([C@@H]1CNCCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 29125340 VFHXHWPVNXOJOY-QHCPKHFHSA-N 434.515 3.577 0 1 IHAF COc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1N1C[C@H](C)N[C@H](C)C1 35997770 LRTHWRHTNQGKLL-CALCHBBNSA-N 425.554 3.836 0 1 IHAF COc1ccc([C@H]2CC(=O)N(c3ccc(S(C)(=O)=O)cc3)C2)cc1OC1CCCC1 36402603 GZCVMXHJFSMVTL-KRWDZBQOSA-N 429.538 3.941 0 1 IHAF COc1cc(CCc2cc(Nc3ccnc(NCc4ccccn4)n3)n[nH]2)cc(OC)c1 43208650 OGJAKSRIKBDGTD-UHFFFAOYSA-N 431.500 3.753 0 1 IHAF COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)C[C@@H](O)c1cc(OC)c(OC)c(OC)c1-2 84615817 XBIHDRYIUHKZRP-HUUCEWRRSA-N 441.402 3.545 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34[C@H](O)O[C@@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 86001276 FGQIJSAXSCUKQK-KZPLRFFLSA-N 440.492 3.548 0 1 IHAF biogenic O=S(=O)(c1ccccc1)N1CCN([C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 95586083 VOWSCGMQSMSNLN-QFIPXVFZSA-N 445.947 3.970 0 1 IHAF O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 95586704 PVZHKJWRHDKDQQ-LJQANCHMSA-N 428.882 3.916 0 1 IHAF CCOC(=O)/C=C/c1cc(OC)c2c(c1)[C@H](C(=O)OCC)[C@@H](c1cc(O)cc(OC)c1)O2 95910042 SLZLMIIRHUGVML-ZUOHZXBZSA-N 442.464 3.766 0 1 IHAF biogenic,in-vitro COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OCCCCN1CCOCC1 103271040 MMONQPDRABTMDO-UHFFFAOYSA-N 425.481 3.665 0 1 IHAF COc1cc(OC)cc(N2CCN(C(=O)c3oc(C)nc3-c3cccc(F)c3)CC2)c1 103294229 LLZURETWTJBPFR-UHFFFAOYSA-N 425.460 3.769 0 1 IHAF O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1 117693572 CFZGMAQTSTWGSI-MRXNPFEDSA-N 433.491 3.943 0 1 IHAF CCCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144920773 SGQFOQDTNFEHFH-QFIPXVFZSA-N 432.442 3.807 0 1 IHAF C[C@H](Oc1ccccc1)C(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1 167644192 LPXXVNOCVXNJGE-AWEZNQCLSA-N 425.452 3.816 0 1 IHAF C[C@@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C[C@@H](C)N1 169706698 GDVPPQZEHGLPDV-HZPDHXFCSA-N 443.559 3.815 0 1 IHAF CN[C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 257427264 GNZZACMCPHTQQZ-KCJUXMDXSA-N 432.693 3.929 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(C)ccnc3[nH]2)c1 586930367 KMWCZRPXVHDARR-UHFFFAOYSA-N 427.574 3.954 0 1 IHAF C[C@@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556272 JCAGMAQYQRGMPL-UGKGYDQZSA-N 443.452 3.780 0 1 IHAF CCOC(=O)C1CCN(C(C)(C)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587580245 BESIKSHUJQVBKZ-REWPJTCUSA-N 439.508 3.776 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597406 UVOKDPPEANQKNY-HYXIGWJBSA-N 436.552 3.773 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610920 YJSXYWIQRNBGNS-VLCIQMGPSA-N 444.505 3.807 0 1 IHAF O=C(c1[nH]nc(Br)c1Br)n1nc2cc1Oc1ccc(F)cc1-2 587872546 MSZZJVZBFRNIMG-UHFFFAOYSA-N 428.015 3.732 0 1 IHAF CC[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4C[C@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@H]3CC[C@]12C 685935960 ZFTUVYVXVWUVOQ-JWUJIQDJSA-N 432.557 3.888 0 1 IHAF biogenic,in-vitro NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCN(C(=S)Nc1ccccc1)C2 1857583782 FZHSODDWIMQLPC-UHFFFAOYSA-N 436.562 3.854 0 1 IHAF O=C(Cc1ccc(OC2CC(F)(F)C2)cc1)N=c1ccn(Cc2ccc(F)c(F)c2)[nH]1 1857639059 MPAMSENUCHVPRE-UHFFFAOYSA-N 433.405 3.989 0 1 IHAF COc1ccc(C(=O)N(CCN(C)C)C[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1 1857765800 XROAAWHGAZDETI-NRFANRHFSA-N 435.612 3.578 0 1 IHAF COc1ccc(CCCNC(=O)[C@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1 61896713 XHMBNCMZNSPROJ-SANMLTNESA-N 446.503 3.929 0 3 IHAF COc1ccc(Cn2c(CNS(=O)(=O)c3ccc(Cl)s3)nc3cccnc32)cc1 8600297 OKDPTOHUBWCURN-UHFFFAOYSA-N 448.957 3.682 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@H]1[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 13672651 KZGFFOLRMVIQPW-UYDMNARISA-N 430.552 3.954 0 1 IHAF CCCCCOc1cccc(/C=C/C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)c1 28005834 FLVULROWBMBEMN-SGWGQVFISA-N 435.484 3.933 0 1 IHAF COc1ccc2c(c1)nc(CN1CCN(c3nc(Cl)ccc3C(F)(F)F)CC1)n2C 45388643 LZJFIUTYVJDGLJ-UHFFFAOYSA-N 439.869 3.971 0 1 IHAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1 49048738 QRZJOFWXOQQWKV-QFIPXVFZSA-N 431.496 3.572 0 1 IHAF O=C(Nc1ccccc1C(=O)Nc1ncc(Cl)cn1)c1ccc(-n2ccccc2=O)cc1 49803568 QHRIPCAEEYTQHW-UHFFFAOYSA-N 445.866 3.786 0 1 IHAF COc1c(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)oc2ccc(Cl)cc12 95577629 OIRQDWMLNIFQQH-AZUAARDMSA-N 425.916 3.925 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95894029 CKHKPLFTEWBJAX-YTFSRNRJSA-N 449.457 3.986 0 1 IHAF COc1ccccc1CN1[C@H](CO)[C@H]2c3ccccc3N(C(=O)c3ccc(F)cc3)C[C@H]21 95894360 HCYBBSSEARPDHB-OYRHQHFDSA-N 432.495 3.824 0 1 IHAF O=C(C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904743 GTALSDQXGGEWEF-SDHOMARFSA-N 442.515 3.797 0 1 IHAF O=C1[C@@H]2ON=C(c3cn(-c4ccccc4)nc3-c3ccccc3)[C@H]2C(=O)N1c1ccccc1 101811798 JFRUGQFTTBDOKA-ZJSXRUAMSA-N 434.455 3.832 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 135613200 UCMNVQWKZHALAW-MYLNJYQJSA-N 446.628 3.800 0 1 IHAF C[C@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1 142967999 BYFQNMWZRKKFRI-GJZGRUSLSA-N 435.482 3.987 0 1 IHAF Cc1ccc(-c2ccn3c(-c4cncc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1 146936580 TUXDXCIDICYKTA-UHFFFAOYSA-N 427.390 3.846 0 1 IHAF O=C(NCCC1=CCCCC1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168513258 ZNATWVHYNKKTPG-UEQSERJNSA-N 439.644 3.814 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)ncc1C(F)(F)F 169705129 FWXQOOGKOJVTKJ-UHFFFAOYSA-N 439.438 3.540 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cccc(C(N)=O)c2[nH]1 587141372 QNORWALPDCAQJW-MRXNPFEDSA-N 438.912 3.520 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Br)cc1N1CCN(C)CC1)O2 587375534 DIBIGDPFRRZHOL-HXUWFJFHSA-N 430.346 3.798 0 1 IHAF CCOC(=O)N1CC[C@](C)(N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)C1 587517390 MLMOGZPYTKSSEP-DEOSSOPVSA-N 426.557 3.986 0 1 IHAF CN(C)C1(C(=O)Nc2ccc(F)cc2)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653850714 YDQAHDMMKNYRCW-UHFFFAOYSA-N 436.535 3.515 0 1 IHAF N#CN1CCc2c(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)(F)F)CC3)n[nH]c2C1 1772592734 VGWBIQACZZJMGX-UHFFFAOYSA-N 439.388 3.566 0 1 IHAF Cc1ccc(OC2CN([C@@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c(Cl)c1 1772608493 AVIPJMYHAOFUEL-AWEZNQCLSA-N 443.935 3.669 0 1 IHAF CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NCC1CCCCC1 2356811669 BPTFQEBZDCRHDB-DDOAZUFRSA-N 435.697 3.950 0 1 IHAF COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C 36384261 ZYSAMXIQCDDSLW-PZJWPPBQSA-N 428.529 3.577 0 3 IHAF COC(=O)[C@@]1(Sc2ccc(OC)cc2)CC(=O)N[C@@H]1c1ccc(OC(C)C)c(OC)c1 206021458 KILAQKDMKXSZOE-FYYLOGMGSA-N 445.537 3.756 0 3 IHAF CCOC(=O)[C@H](CCCCn1cnc2c1NC=NC[C@H]2O)c1cccc(Br)c1 13807354 JKIUINOMGZZBEO-IAGOWNOFSA-N 449.349 3.650 0 1 IHAF Nc1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1 13864529 HZQQKPOAORIYIA-UHFFFAOYSA-N 448.548 3.699 0 1 IHAF COc1ccc2c(c1F)CSc1c(C(F)F)nn(-c3ccc(S(N)(=O)=O)cc3)c1-2 28522026 LZCZACJWMQGJMA-UHFFFAOYSA-N 441.456 3.878 0 1 IHAF CCNC(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 29564574 JXRYOGMAEVISBI-UHFFFAOYSA-N 427.593 3.871 0 1 IHAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cccc(C(F)(F)F)c4)n3)cc21 71332550 UJPFVKSGRMCATN-UHFFFAOYSA-N 427.430 3.522 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82207738 VQLQAQBKBFGJAC-KSVQARGVSA-N 446.588 3.505 0 1 IHAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)OC(C)(C)C)[C@@H](C)CN(C)C2=O 95663577 NXRZEVFXAUJKKZ-MAUKXSAKSA-N 448.564 3.553 0 1 IHAF C[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCN(C)CC2)c1)c1c(Cl)ccc(F)c1Cl 96905625 SCRVVINZOYOQQE-LLVKDONJSA-N 442.318 3.785 0 1 IHAF C[C@H]([C@@H]1NC[C@H](C)C[C@@H]1O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 118930761 SSDNUGHQUZHHEE-KVNUJFCLSA-N 432.693 3.938 0 1 IHAF CCC[C@H]1CC(=O)N[C@@H](n2nc(C)cc2NC(=O)C2c3ccccc3Oc3ccccc32)N1 206202211 KUDZPYUDHHVNDB-LMKMVOKYSA-N 445.523 3.802 0 1 IHAF CNC(=O)c1ccccc1Nc1nc(Nc2cccc3c2OCCO3)nc2c1C(C)(C)CN2 221674832 HFVYVLODMSEKBJ-UHFFFAOYSA-N 446.511 3.798 0 1 IHAF COc1cccc(S(=O)(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1 299829765 MIHHBFMDBVPOKU-UHFFFAOYSA-N 443.365 3.833 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586938789 RFAMIOMQVZRCSW-LJQANCHMSA-N 432.933 3.777 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(-c3ccc4[nH]nc(Br)c4c3)nc-2[nH]1 587008562 YMOGBBRHPDFBGB-UHFFFAOYSA-N 436.273 3.928 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3cc(O)cc(NC(=O)OC(C)(C)C)c3)[nH]c2c1 587241811 JYSTZBFPHJPZFK-UHFFFAOYSA-N 432.502 3.533 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587507152 UQJDGMIKSRYKIO-DEOSSOPVSA-N 426.440 3.706 0 1 IHAF O=C(CSC(=S)N1CCCC1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660867 HXMNVPSZUPEOQA-UHFFFAOYSA-N 427.526 3.957 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587758019 WIIITVRKCUBFTB-NMLGDKRHSA-N 445.329 3.706 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587809159 RDAZPLZCVJUDLJ-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)N[C@H](C)Cc4ccc(F)c(Br)c43)cccc2c1 587812528 ZVBPSPQOAQHDTH-VERVWZFWSA-N 446.316 3.839 0 1 IHAF Cc1cccc2nc(C(=O)N3CCCCN(C)C(=O)c4cc(Cl)ccc4OCC3)cn12 618016701 ALRZSEQCKDOTAG-UHFFFAOYSA-N 440.931 3.683 0 1 IHAF COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)c(Cl)c1 1772619824 GMTIUIOUEZNLMW-UHFFFAOYSA-N 445.306 3.585 0 1 IHAF CN[C@H](C)C(=O)Nc1cc(-c2c(C)ccc3ncccc23)cc(NC(=O)c2ccccn2)n1 1772657136 CATNWFMLXOWVII-MRXNPFEDSA-N 440.507 3.799 0 1 IHAF CCOC(=O)C=Cc1cc(OC)c2c(c1)[C@@H](C(=O)OCC)[C@H](c1cc(O)cc(OC)c1)O2 2356558980 SLZLMIIRHUGVML-YADHBBJMSA-N 442.464 3.766 0 1 IHAF O=C(O)C[C@H]1CCN(S(=O)(=O)c2ccccc2)C[C@H]1Cc1nc2cccc(Cl)c2[nH]1 2356615605 HYWLMCZZVXAJIH-HUUCEWRRSA-N 447.944 3.561 0 1 IHAF CCOC(=O)c1cccn1[C@H]1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(OC)cc21 206035083 CHHJLOGHQKWIDF-HXUWFJFHSA-N 425.872 3.858 0 3 IHAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@H](OCC3CC3)C[C@H]1C(=O)N2 3839467 VPHAIKAMUNQRNV-UZLBHIALSA-N 426.900 3.977 0 1 IHAF biogenic O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12)c1ccccc1F 34949166 HWDRQVTWEDWSQL-UHFFFAOYSA-N 428.470 3.884 0 1 IHAF O[C@H]1[C@H](Cc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 40763101 CVYOMFYWELCXRQ-XQDVFQCSSA-N 434.532 3.521 0 1 IHAF CCCN(CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 40880532 AHNMVVBJGPOWFW-NRFANRHFSA-N 427.662 3.897 0 1 IHAF in-vivo CC(=O)O[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C)c1 40915485 RFAYXQFVEIFYCF-LOSJGSFVSA-N 444.531 3.584 0 1 IHAF COc1cc2c(cc1OC(C)=O)[C@H]1CCc3cc(OC)c(OC)c(OC)c3[C@@H](C2)N1C 84669799 URWYIBRSDQEZKV-QZTJIDSGSA-N 427.497 3.863 0 1 IHAF COc1ccc(NC(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)C2CCCC2)cc1 95893413 AGXRSXSDXOLYBO-RJGXRXQPSA-N 435.524 3.593 0 1 IHAF c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCOCCN1 96923680 PELSSEXGVIGMIP-UHFFFAOYSA-P 446.620 3.855 0 1 IHAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(/C=C/c2ccccc2)cc1 100096219 URJRAZXSUVPVRN-NSKHUGACSA-N 446.572 3.994 0 1 IHAF CO[C@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@@H](C)CF)[C@H]2O5 103009188 UAJHQGGBORDTST-PALKPNHCSA-N 445.575 3.583 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCOCC3)n2)on1 140123621 UXKRAASJJNQANJ-UHFFFAOYSA-N 426.525 3.627 0 1 IHAF CC[C@H](CO)Nc1nc(NCc2ccc(Br)cc2)c2ncn(C(C)C)c2n1 166303150 GYWZJUZWAKHTLQ-OAHLLOKOSA-N 433.354 3.965 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 299879084 KFEZYNQJULGGIU-DRMXPCRNSA-N 446.551 3.907 0 1 IHAF N=c1[nH]cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc-2[nH]1 586965903 UYEWJIUGEIMDGK-UHFFFAOYSA-N 438.904 3.563 0 1 IHAF CCOC(=O)[C@@]1(c2cccc(Br)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426146 LRPHVYCGCZXKAI-XCLFUZPHSA-N 435.245 3.803 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccncc2)([C@H]2CCCN(C)C2=O)N1 587764008 BHHOPAKROAHAOL-QTPGKHNVSA-N 432.337 3.629 0 1 IHAF CC(C)N1CCC(Oc2ccc3c(c2)CCN(C2CCN(C4CCC4)CC2)C3=O)CC1 653757829 LHUBPYGBROIETR-UHFFFAOYSA-N 425.617 3.953 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@H](c1cnc(N(C)C)s1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619770 GWZKEPKIYDXUTA-WMZOPIPTSA-N 445.541 3.748 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCC(=O)N(Cc3ccccc3)CC2)N1 962632339 IWCJETGSQBBOMM-VGOFRKELSA-N 448.441 3.592 0 1 IHAF Cc1cc(C)cc(N2C=C[C@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)C(C(=O)O)=N2)c1 962713127 PFKHONZIIFCUGK-XMSQKQJNSA-N 443.425 3.619 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)(C)C)cc4)C3)n2)c1 1772571716 WMMSHFHODQXWSE-UHFFFAOYSA-N 432.528 3.540 0 1 IHAF COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C)nc4)ccc23)cc1OC 1772596037 BQLFSAFAUMMOKY-UHFFFAOYSA-N 428.492 3.902 0 1 IHAF O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F 1772612847 CSOHOVNDSVOKJI-UHFFFAOYSA-N 448.948 3.916 0 1 IHAF C[C@H]1N=CC=C1c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(F)c3)c(F)c2)c1 1772636780 AIZNTVMNXLYMKO-QKFKETGDSA-N 448.473 3.929 0 1 IHAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(CC(=O)NCCN)cc2)c1 1857537701 ODGUFBMBFGXWDO-UHFFFAOYSA-N 445.629 3.700 0 1 IHAF COc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccc(C)cc1 1857644559 OVUVHRWMWWPEAZ-CYBMUJFWSA-N 441.347 3.857 0 1 IHAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@H](CC)OC(=O)[C@H](C)[C@@H]2CC[C@H](C[C@@H](O)CC)O2)O1 2356716062 ARDYSKFJCQGKCQ-WDRNGCIXSA-N 442.593 3.790 0 1 IHAF COc1cc([C@H](O)[C@H](CO)Oc2c(OC)cc(-c3ccccc3)cc2OC)ccc1O 2356866754 WHCVAWWOUGIJPS-GOTSBHOMSA-N 426.465 3.558 0 1 IHAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(C)cc3)C(=O)[C@@]21CC 12726465 VDVZKINZHALSQY-VLECTGLKSA-N 445.519 3.597 0 3 IHAF COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 23181775 DQIPAQIQIVTNGC-FDDCHVKYSA-N 436.581 3.834 0 3 IHAF CCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@H](C)C3)c(C)c2)[C@@H](C)C1 199272172 IGBTXVZABYDLIC-PKTZIBPZSA-N 449.643 3.946 0 3 IHAF Cc1onc(-c2ccccc2)c1C(=O)NCC1CCN(C(=O)C(=O)c2cccs2)CC1 199720932 JSWHZZCEYZZUMS-UHFFFAOYSA-N 437.521 3.563 0 3 IHAF COc1cccc2c1OCCCN(C(=O)CC[C@@]1(Cc3ccsc3)CCC(=O)N1)C2 12191338 TZNQLZMXCWCUEU-HSZRJFAPSA-N 428.554 3.540 0 1 IHAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2ccccc21 26576046 VJQGEEWWQQUPMG-DEOSSOPVSA-N 426.564 3.804 0 1 IHAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 26576793 FGWXXWXEHXDODE-GOSISDBHSA-N 432.467 3.643 0 1 IHAF CC(=O)S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1 27305854 FLZLYXVGRMMKAQ-WOJBJXKFSA-N 425.506 3.650 0 1 IHAF O=C(O)c1cc2c(Br)cc3c(c2c(-c2ccc4c(c2)OCO4)c1CO)OCO3 28116876 PKINCEQMLSOQHS-UHFFFAOYSA-N 445.221 3.917 0 1 IHAF COc1c(Cl)cc(Cl)c(OC)c1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 29213429 RQKVNDGFOVLJKO-OAHLLOKOSA-N 439.339 3.641 0 1 IHAF COc1ccc(CNc2c3n(c(=O)n(C(C)C)c2=O)C[C@H](CC2CCCCC2)N3)cc1 82204684 DFDKNVONYFGTTP-IBGZPJMESA-N 426.561 3.976 0 1 IHAF CCOC(=O)C1(Nc2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CC1 142453197 ALQOLRCTDNIXDY-UHFFFAOYSA-N 436.443 3.682 0 1 IHAF O=C(N[C@@H](CC(F)(F)F)c1ccccc1)c1cc(C(=O)N2CCCC2)n2c1COCC2 146092150 DTWFODPIVFSRHD-KRWDZBQOSA-N 435.446 3.678 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)n(-c3ccccc3F)n2)CN1 169707163 AYWCDGUETQTKGN-CYBMUJFWSA-N 432.377 3.772 0 1 IHAF COc1ccc(-c2c(CO)n(Cc3cccc(F)c3)c3ccc(S(C)(=O)=O)cc23)cn1 299820679 ICGDLDOJHVZFMX-UHFFFAOYSA-N 440.496 3.795 0 1 IHAF COc1nccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c12 586963153 FGYBNKDJKHMDBT-UHFFFAOYSA-N 428.905 3.751 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(Br)ccc1O[C@@H](C)C(=O)O)[C@@H](C2)C3=O 587420469 XBSXBNHHRSUMBY-WNHVPACKSA-N 433.254 3.798 0 1 IHAF COC(=O)c1cnc(-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nc1C(F)(F)F 587658341 MFYXFIPXUCYWLX-UHFFFAOYSA-N 444.344 3.787 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587778265 LZTSIHALYOVGKU-FIKIJFGZSA-N 449.320 3.980 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@H](C)Cc2ccc(F)c(Br)c21 587834199 JULLMLWBOVFVQJ-BIBXISHDSA-N 436.277 3.658 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3c(F)cccc3s2)CC1 653807567 PYMMJSADRZHAEU-INIZCTEOSA-N 443.577 3.805 0 1 IHAF COc1ccc(Nc2nc(Nc3ccc4c(O)nnc(O)c4c3)c3cccnc3n2)cc1 653817119 DJRFNHMOLNAVMO-UHFFFAOYSA-N 427.424 3.875 0 1 IHAF COc1ccc2c(c1)[C@@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)N(C(C)C)CC2 962086813 DDSZDTYFJCQEHV-JYFHCDHNSA-N 438.568 3.725 0 1 IHAF C[C@@]1(c2cccc(Br)n2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635998 LEWGNOGMQNBBHE-QFYYESIMSA-N 431.208 3.605 0 1 IHAF CCOC(=O)CC[C@@]1(c2cc(OC)cc(OC)c2)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963603300 CGRLHZWOGIWBAW-LMKMVOKYSA-N 443.540 3.842 0 1 IHAF CC(C)N1CCN(C(=O)c2[nH]c(Cc3ccc(O)cc3)c3oc4ccccc4c(=O)c23)CC1 1772627631 ZBESCOBCFOBASD-UHFFFAOYSA-N 445.519 3.737 0 1 IHAF C[C@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cncnc1 1857535895 RCJXKWGCNJMKMY-DCCYEIFPSA-N 436.287 3.751 0 1 IHAF CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCCO5)[nH]n3)cc2)CC1 1857569707 ODNQXPDPRYQVRN-UHFFFAOYSA-N 433.512 3.606 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCC[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 1911571946 GGEFNKYUDAADPY-LJQANCHMSA-N 445.502 3.668 0 1 IHAF CN(C(=O)c1ccccn1)[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1 1911586085 QGTGXNKKALILGR-WKILWMFISA-N 445.914 3.791 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356511960 SBYNPGMOHLOPMF-HEQIXBIVSA-N 446.628 3.800 0 1 IHAF CC(=O)[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356661081 RVVLLKYLBUUJGM-YKWDOPCASA-N 432.557 3.902 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@@]1(CC2=C[C](N)NC=C2)Cc2cc3ccc(=O)oc3cc2O1 2356833261 YBMXSWRHNAJGRU-RUZDIDTESA-N 435.500 3.636 0 1 IHAF CC(=O)N1c2ccccc2N=C(c2ccc3c(c2)OCO3)[C@@H]1C(=O)NCc1ccccc1 103113835 ZIJOQQYPBPYPCA-XMMPIXPASA-N 427.460 3.588 0 3 IHAF COc1cc([C@H](OC(=O)c2cc(OC)c3c(c2)OCO3)[C@@H](C)C(C)=O)cc(OC)c1OC 14824188 UMPFZWIPEWEVRH-FKIZINRSSA-N 446.452 3.573 0 1 IHAF biogenic CC(C)COc1cc(Nc2ccc(S(=O)(=O)N(C)C)cc2)n2ncc(C(C)C)c2n1 14948073 DUTKJVVQSQITCC-UHFFFAOYSA-N 431.562 3.881 0 1 IHAF COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(=O)c1ccc2ccccc2c1 15676409 XFIOPFDSOIWBFI-QHCPKHFHSA-N 425.488 3.825 0 1 IHAF biogenic Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1 26838000 VUGWDUAFDNEHMZ-QHCPKHFHSA-N 436.508 3.599 0 1 IHAF O=S(=O)(Oc1ccccc1)[C@H]1C[C@@H]2O[C@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 28638796 NJZQHRULNYNEOM-AWRGLXIESA-N 436.485 3.957 0 1 IHAF COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@H](O)[C@@H](C)C[C@@]45[C@@H]2CCCN4CCC[C@H]35)ccc1O 34950811 PEMHEVYOMFCFQG-ZGBONSSDSA-N 441.568 3.607 0 1 IHAF CCn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 40380408 OGKKNPYINZNBLU-ZDUSSCGKSA-N 444.479 3.737 0 1 IHAF COc1ccc(-c2cnnn2Cc2cc(OC)c(OC)c(OC)c2)cc1Br 58575284 JOTKYSXLTQODQL-UHFFFAOYSA-N 434.290 3.790 0 1 IHAF CCN(CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O 64448380 CCIRQCXOVCNPBI-LGMDPLHJSA-N 426.948 3.809 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95894519 FGRNHJGXTXXJTE-RJGXRXQPSA-N 436.462 3.741 0 1 IHAF CN(Cc1ccccc1)C(=O)Cn1nc(S(=O)(=O)Cc2ccccc2)c2ccccc21 96282657 NYCUGJXELJBOQX-UHFFFAOYSA-N 433.533 3.669 0 1 IHAF CO[C@]12C=C[C@@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@@H]4Cc2ccc(O)cc21 101256480 RGJHUVJQGAAZLK-LEFGHKRGSA-N 428.576 3.955 0 1 IHAF CCc1nn(Cc2cccc(OC)n2)c2cccc(NC(=O)c3cnc4ccccn34)c12 117880440 WQNUKROXRQRGPR-UHFFFAOYSA-N 426.480 3.951 0 1 IHAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccc(C)cc3)ccc2[nH]1 141224817 ACJKPTOGQNRUEV-VWLOTQADSA-N 442.475 3.899 0 1 IHAF CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32C[C@@]34CN5CCCC[C@]5(C[C@@H]3C2(C)C)C(=O)N4)O1 147542439 MEDWEEBWLKOHES-ABMOCFRJSA-N 447.579 3.604 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCF 169317558 HXWLAJVUJSVENX-VVLHAWIVSA-N 431.289 3.760 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3c(Cl)c(Br)cnc3[nH]2)cc1 586927200 VIZNHAZLMZJSQG-UHFFFAOYSA-N 442.722 3.593 0 1 IHAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587112294 HPNYDXQFOLSCGL-JOCHJYFZSA-N 445.489 3.733 0 1 IHAF COc1cncc(N)c1-c1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2[nH]1 587254407 PCIJKHFQFYNXAU-UHFFFAOYSA-N 429.889 3.670 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1ccc(OC(F)F)cc1)CC2=O 587466137 MDIJNASLHIMKBK-HSZRJFAPSA-N 448.418 3.939 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587798558 OYMXIBRJJBOUBA-ASSNKEHSSA-N 434.305 3.888 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)NC(=O)OCc1ccccc1 587868223 IMKJLJMIAVWKHD-CYBMUJFWSA-N 448.401 3.928 0 1 IHAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)n1nc2cc1Oc1ccc(F)cc1-2 587876695 WAKQHPLONXWZKY-UHFFFAOYSA-N 432.502 3.599 0 1 IHAF O=C(O)CC[C@@]1(c2cc(F)ccc2F)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630284 IAPLEXAYPVMGFS-KUHUBIRLSA-N 445.340 3.571 0 1 IHAF C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345615 WFTLFOBGVIIQCZ-PQIDGVOGSA-N 433.501 3.629 0 1 IHAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@@H]1c1cccc(Cl)c1 199422863 BGHDIZCAIDKRLH-HXUWFJFHSA-N 427.888 3.648 0 3 IHAF CCCCCCC1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCCN1CCCC1=O 4214925 BZDZVTSSRZLCRE-DHIUTWEWSA-N 429.561 3.838 0 1 IHAF CC(=O)Nc1nc2c(Oc3cc(N4CCN(C(C)(C)C)CC4)ncn3)cccc2s1 14974163 RIQNVENJFCZQHX-UHFFFAOYSA-N 426.546 3.758 0 1 IHAF COc1ccc([C@@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 27734917 KIJGKBAEJLZRTN-PMACEKPBSA-N 432.517 3.508 0 1 IHAF Cn1nccc1-c1cc(NC(=O)Nc2cccc(F)c2)ccc1OCCN1CCOCC1 45320999 LWGMDNNOEWQBBG-UHFFFAOYSA-N 439.491 3.581 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC[C@@H](N)C3)c2c1Cl 95590461 AXMYGXTZBDOWIQ-LLVKDONJSA-N 440.964 3.591 0 1 IHAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F 101403136 PHMVETVDLLQURM-ASUYLVSUSA-N 444.494 3.992 0 1 IHAF Cc1ccc(C)c(N2CCN(C(=O)Cn3ncc4c5cc(C)ccc5nc-4c3O)CC2)c1 101799487 XUMPTGBFXVZIFU-UHFFFAOYSA-N 429.524 3.516 0 1 IHAF COCCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2Cl)CC3)n1 141176090 RXKJPJYJBMDEDC-UHFFFAOYSA-N 449.946 3.806 0 1 IHAF CC1(C)C(=O)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@]13C(=O)[C@@H](CNc4ccc(F)cc4)[C@H](CC[C@@H]21)[C@H]3O 299832777 VWMFYPKCULFESU-BTESHPMTSA-N 443.559 3.586 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1 586975266 DHOSOJKANRQNBR-UHFFFAOYSA-N 444.738 3.808 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584771 AXFCMVKISKKERI-HOYKHHGWSA-N 439.464 3.502 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccc(O)cc3O)c(=O)c3ccccc23)cc1OCC 587671643 ORLLLOVIIVVTER-UHFFFAOYSA-N 446.459 3.961 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587743232 NWDCHKKGMUEOFF-LAJNKCICSA-N 433.321 3.869 0 1 IHAF COc1ccc(OC)c(-c2nc3c(I)cnc(Cl)c3[nH]2)c1OC 587926859 LSKSVLICZWJETI-UHFFFAOYSA-N 445.644 3.909 0 1 IHAF CNC(=O)COc1cccc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962637806 PINBCKBCAMLOPG-WNCULLNHSA-N 427.548 3.648 0 1 IHAF CC1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(C(=O)O)=CN1C1CC1 962948623 CCAIARHRYGUILB-JOCHJYFZSA-N 434.458 3.902 0 1 IHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCCCC1 1772631952 SATQATRPAPVDTM-UHFFFAOYSA-N 445.633 3.832 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5ncccc45)CC3)cc2N1 1772645821 OYKQSDLPRQMVDA-UHFFFAOYSA-N 446.551 3.806 0 1 IHAF CC(C)Cc1ccc([C@@H](C)C(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)cc1 1857647982 LELPHLASVPCEJD-GOSISDBHSA-N 432.586 3.611 0 1 IHAF CCCC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2I)cc1 1857765551 DWCZXVSTEWUODO-UHFFFAOYSA-N 445.278 3.798 0 1 IHAF COc1ccc(C(=O)N2C[C@H](F)[C@@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299331 GKUOFARHISUUCP-YJBOKZPZSA-N 437.393 3.970 0 1 IHAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356408753 OBUCUZOGXCBKBC-BDTNDASRSA-N 437.588 3.726 0 1 IHAF COC(=O)[C@]12CCCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCC(C)C)C2 95603435 IWJXDZHZFWCCHL-KOSHJBKYSA-N 430.545 3.798 0 3 IHAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4205222 LDRUZTNCTPOYFP-GJULWVSJSA-N 429.948 3.897 0 1 IHAF CC(=O)N(Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 13794077 POKWFAKJJPVMRZ-JOCHJYFZSA-N 442.567 3.662 0 1 IHAF C[C@H]1[C@@H](C)NCCN1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 13796217 SXXBAKJGMRVJNF-KGLIPLIRSA-N 445.951 3.603 0 1 IHAF C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(Cc1cccc(Br)c1)C(=O)O 13807372 WJETXDWIILBXCI-UZLBHIALSA-N 449.349 3.637 0 1 IHAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2C)cc1 28890845 BEYXVJNYFYLBFA-UHFFFAOYSA-N 443.956 3.864 0 1 IHAF COc1cc2c(cc1OC[C@H](O)CO)Cc1c-2n[nH]c1-c1ccc(-c2ccc(O)cc2)cc1 28952747 PRDQUWAZRMHOPI-HXUWFJFHSA-N 444.487 3.761 0 1 IHAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCN1CCN(c2ccccc2F)CC1 45496580 SOVZVSCVLVZBSS-QGZVFWFLSA-N 449.448 3.509 0 1 IHAF CS(=O)(=O)CC(=O)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 100638919 BKSMEYSMGRKVNE-KDURUIRLSA-N 449.613 3.795 0 1 IHAF COC(=O)[C@@H](C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cccnc2)O3)s1 145564811 CSMUUHKAABTOJN-ACJLOTCBSA-N 439.493 3.688 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)on1 221672357 NFYDSEIEOVKCOW-LYOVBCGYSA-N 447.854 3.803 0 1 IHAF C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5[C@H](O)[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3CN2C1 255214211 GWXNHKPESIETNT-XYRSSRAVSA-N 431.661 3.534 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)C1 299878144 ILHGBJPUZOUZGE-WSTZPKSXSA-N 441.553 3.966 0 1 IHAF CC(C)(C)OC(=O)Nc1nc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cs1 587020667 WZULXCRPYOBVOE-UHFFFAOYSA-N 429.546 3.789 0 1 IHAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(C2CC2)n1 587232418 UGMXVIGGKNYQPJ-UHFFFAOYSA-N 444.513 3.774 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574760 BVILJEYJXDDJQV-CPJSRVTESA-N 444.443 3.699 0 1 IHAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584776 AXFCMVKISKKERI-UUOWRZLLSA-N 439.464 3.502 0 1 IHAF COCCCNc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)s1 587615444 WWHZJMYEVVTNTE-JPYJTQIMSA-N 440.521 4.483 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)CCn3ccc(C)n3)c(=O)c3ccccc23)c(O)c1 587666503 BXPYYNWEZSKYBW-UHFFFAOYSA-N 445.523 3.851 0 1 IHAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)ccc1OCC[C@H](N)C(=O)O 587940269 HXCAKGHCXAETEH-AWEZNQCLSA-N 432.860 3.818 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@H]([C@H](CNC(=O)OC(C)(C)C)CC3CCOCC3)c3cccc1c32 963037978 ZCFXFRIAYHBYAN-STSQHVNTSA-N 443.588 3.739 0 1 IHAF COC[C@]1(C(C)C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963069390 RPZMSSAKAQPVRR-JXQFQVJHSA-N 446.544 3.663 0 1 IHAF COc1cc2c(cc1OC)[C@H](Cc1nc3cccnc3[nH]1)N(C(=O)c1ccccc1N)CC2 963143106 RCSZGDOVVYSHSK-FQEVSTJZSA-N 443.507 3.540 0 1 IHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@@H]1O 2356583279 PJHXIEPGWWRHRI-QAAUIHNQSA-N 443.613 3.657 0 1 IHAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@@](C)(CO)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@@]13C 2356633312 UDEJNZCSLUXJAS-KSTJXPSOSA-N 432.557 3.622 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356718577 ZRIGWQMDPBPSHA-WMQZXMCKSA-N 448.644 3.880 0 1 IHAF Cc1cccc(NC(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@H](C(F)(F)F)N3N2)c1 100489904 QRPSSYZGVIVQQI-DNVCBOLYSA-N 444.413 3.841 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCC(C)(C)CO 770950 JHBKYKAQCHEYCI-GMAHTHKFSA-N 440.540 3.711 0 1 IHAF CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21 3961889 CSOUXLJIXTUXNU-UHFFFAOYSA-N 432.480 3.853 0 1 IHAF CC(=O)N[C@@H](/C=C/C(C)=C/c1ccccc1Cc1ccccc1)[C@H](C)C(=O)N[C@H](C)C(=O)O 13537721 BFMPUFFBVZOFNK-ARFYTHITSA-N 448.563 3.967 0 1 IHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)CC1 13555156 HTFPPBKBNFBYAI-VYEPWSALSA-N 445.607 3.617 0 1 IHAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC(=O)[C@]4(O)[C@@H]3CC[C@@H]2C1 27628617 DROQQLJBFUGKRV-YNKHOLIISA-N 442.552 3.992 0 1 IHAF CN1CCC(N2C(=O)CN=C(c3ccccc3F)c3cc(Br)ccc32)CC1 27845308 FRTFKFPQKTWFKA-UHFFFAOYSA-N 430.321 3.866 0 1 IHAF COc1cc([C@H](O)[C@@H]2C(=O)OC[C@H]2C(=O)c2cccc3ccccc23)cc(OC)c1OC 28381217 LGOKFFMHRVCNOX-QIJUGHKUSA-N 436.460 3.571 0 1 IHAF C[C@H](CNC(=O)c1ccc2c(Cl)c[nH]c2c1)NC(=O)c1ccc(-n2ccccc2=O)cc1 28822828 NMWXUURYTMTKFA-OAHLLOKOSA-N 448.910 3.521 0 1 IHAF COc1ccc(NC(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccccc4)nn23)cc1 28862600 VNUYVLKBYPHRDX-UHFFFAOYSA-N 426.436 3.662 0 1 IHAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@@H]3[C@@H]2c2ccccc2)CC1 29306662 NMJWDYVOSVBLEX-HSKFNCJTSA-N 430.596 3.767 0 1 IHAF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C[C@@H](O)COc1ccccc1OC 40833671 NPWADNHNCUFFEA-QGZVFWFLSA-N 430.888 3.829 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95795402 DSZQZOFAUISKMN-WMTXJRDZSA-N 435.499 3.596 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95797483 LSELXQAPRLUSPO-CUYJMHBOSA-N 445.494 3.696 0 1 IHAF COc1ccnc(-c2nn(C)c3nc(OCC(=O)N[C@@H](C)c4ccc(C)cc4)cc(C)c23)c1 117513333 KUHPLWASZXQETH-KRWDZBQOSA-N 445.523 3.912 0 1 IHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN2CCC[C@H]2C1 144204713 AYSAWVYDAAZJHQ-IBGZPJMESA-N 439.523 3.684 0 1 IHAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2nn(CCN3CCOCC3)cc2c1 144489506 SNIFKKNDWDZVIA-UHFFFAOYSA-N 441.535 3.870 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 145708495 FNQOKYKRWVXCIL-AOMKIAJQSA-N 440.482 3.577 0 1 IHAF CCCCCC(=O)Nc1ccc(OC[C@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 169330082 SZLBTXKLOCRCQL-OAQYLSRUSA-N 444.572 3.795 0 1 IHAF COC1=C[C@H]2C(=O)[N+](c3ccc(C(=O)O)cc3)=C(/C=C/c3cccc([N+](=O)[O-])c3)N=C2C=C1 211617764 ZLXASDKCRPAANV-PCANVONCSA-O 444.423 3.746 0 1 IHAF in-vitro CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586935311 DRCBYCQCELRLEE-GFCCVEGCSA-N 433.843 3.652 0 1 IHAF Oc1cc(O)nc(SCc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)n1 586967321 XPBPGQYZZRZVOT-UHFFFAOYSA-N 437.197 3.718 0 1 IHAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1OC 587170070 NOQPJPBRNACLBV-NRFANRHFSA-N 441.484 3.787 0 1 IHAF N[C@@H](N=O)c1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170683 UIHKBILWPOIMBT-KRWDZBQOSA-N 431.474 3.955 0 1 IHAF CCOC(=O)Cc1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188123 ODFRUZKQKDVZQG-UHFFFAOYSA-N 446.248 3.588 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21 587493562 SABAEMWBMSFQSD-NKNQFRNOSA-N 441.549 3.698 0 1 IHAF Cc1c(Br)c(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)nn1C 587657738 YXTORJBATBBZHM-UHFFFAOYSA-N 441.260 3.696 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cn3c(Br)cccc3n2)N1 962969462 FMQKKTWJWROMSX-QLJPJBMISA-N 442.647 3.717 0 1 IHAF Cc1ccnc2c1CCN[C@]2(c1ccc(F)c(F)c1)c1ccccc1CN1CCN(C)CC1 963066473 HQCQCCRSYKVPOO-HHHXNRCGSA-N 448.561 3.853 0 1 IHAF COc1ccc2c(c1OC)[C@]1(CC[C@@H]3C[C@H]1CCC3=O)N(C(=O)c1ccccc1N)CC2 963147999 YLMNVOUYDAVGCV-UYPAYLBCSA-N 434.536 3.959 0 1 IHAF COc1ccc2c(c1OC)[C@@H]([C@H]1CCCO1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963780362 YOQJGDHFFJJUOH-DENIHFKCSA-N 434.492 3.673 0 1 IHAF Cc1nccn1-c1ccc(-c2cn(CC(=O)Nc3cccc(Cl)c3Cl)nn2)cn1 1772593771 FEYQJDCJMVTWIG-UHFFFAOYSA-N 428.283 3.780 0 1 IHAF CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)O)cc2)ncc1Cl 1857591516 VICDENMSYNCVKZ-UHFFFAOYSA-N 446.916 3.919 0 1 IHAF CCOC(=O)C(=O)Nc1ccc2nc(NC(=O)c3cc4cc(OC)ccc4[nH]3)sc2c1 1911578353 SEAXBVYFWMYYEI-UHFFFAOYSA-N 438.465 3.540 0 1 IHAF CC(C)=CCCC(C)=CCC[C@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@H]1O 2356786349 ANTNWUJILMFTJJ-BWKNWUBXSA-N 443.540 3.960 0 1 IHAF CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)N(CCc2ccccc2)C(=O)COC3)c1 205210423 SLDFGCRNIUDYEN-UHFFFAOYSA-N 436.533 3.831 0 3 IHAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NCc3ccccc3)ccc2O1 2488175 OXZJAKIYOQHPPA-QFIPXVFZSA-N 435.568 3.821 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080801 QHVAYXAYTVTECS-ZRCAFCQKSA-N 433.911 3.524 0 1 IHAF CC(C)(C)c1ccc(S(=O)(=O)N2CC[C@H](Oc3cccc4ccc(N)nc34)C2)cc1 28381477 MIQACOUOJSUCFX-SFHVURJKSA-N 425.554 3.957 0 1 IHAF CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2)CC1 28955828 ADICJNUDACADIN-UHFFFAOYSA-N 436.581 3.851 0 1 IHAF CC[C@@H](C)NC(=O)c1cnc(N2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144395 WDEOOIUHAPLDMJ-OAHLLOKOSA-N 428.533 3.688 0 1 IHAF C/C=C(/C)C(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H](O)[C@@H]1C3 238755245 LCNRKZPRBJXKGZ-IPKGVIKJSA-N 434.573 3.695 0 1 IHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cncc(OC)c3)c2cn1)c1ccc(F)cc1 261123584 JXJKUBAOZNPNJO-LJQANCHMSA-N 436.447 3.677 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2c1)N1CCOCC1 586896958 MSGRRJMOIDRECW-UHFFFAOYSA-N 435.505 3.623 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586945808 MGASEJYXDXXJLV-UHFFFAOYSA-N 431.392 3.919 0 1 IHAF CCOC(=O)Cc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586969884 PRMZSOPWRDNMDI-UHFFFAOYSA-N 438.465 3.740 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3cc(-n4cccn4)c(F)cc3[nH]2)cc1OC 586975248 KQUUUGIFRLQQGT-GOSISDBHSA-N 446.280 3.716 0 1 IHAF O=C(CCc1nc2ccc(OC(F)(F)F)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024381 XUYDTITUMDJZPM-UHFFFAOYSA-N 434.403 3.946 0 1 IHAF Cn1nc(C(F)(F)F)c(Cl)c1C(=O)c1c(CO)oc2cc(Br)cnc12 587276956 VLUBBLSHYVMHAG-UHFFFAOYSA-N 438.587 3.719 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332454 AFPJOAFMKBTOKG-RCZVLFRGSA-N 446.434 3.997 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(C(F)(F)F)cc1)C(O)O 587550666 VWYXVIWOGQFVFS-DYESRHJHSA-N 432.350 3.579 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2cncn2)(c2ccc(F)cc2F)N1 587724368 HKIXBOQRHFWBCV-JEOXALJRSA-N 437.263 3.936 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745437 WEOYGHYFBMJWKR-GIPWTMENSA-N 435.293 3.799 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccn2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587775336 ZGTKVIVHBDKNNN-YUNKPMOVSA-N 435.293 3.549 0 1 IHAF CCOC(=O)CC[C@]1(c2ccc(SC)cc2)NCCc2ccc(C(=O)N(C)C)cc21 962927934 FORWSLBAXFJQCW-XMMPIXPASA-N 426.582 3.843 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CC[C@H](N)C3)cc21 1857599747 CTBCUQKKHFPCLB-QFIPXVFZSA-N 440.547 3.514 0 1 IHAF O=C(/C=C/c1ccc(CO)cc1)Oc1ccccc1OC(=O)/C=C/c1ccc(CO)cc1 1857644887 IVQGULGZMGBEBU-WXUKJITCSA-N 430.456 3.909 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccncc2)cc1 1857762984 GWWMBAHAPBWEGH-HXUWFJFHSA-N 435.867 3.639 0 1 IHAF COC(=O)CCC(=O)[C@]12C(=O)N[C@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@H]2C=C(C)CCC(=O)O 2356326343 WXMBEWOWWVNEJV-GKTKTTENSA-N 447.572 3.679 0 1 IHAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@H]3CC[C@]12C 2356338510 ZFTUVYVXVWUVOQ-SFDMSNMTSA-N 432.557 3.888 0 1 IHAF NC(=O)c1cccc(-c2ccnc3c2C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)O3)c1 61904183 BLACNFJOCFZJHH-SFHVURJKSA-N 427.382 3.809 0 3 IHAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95598932 MAOYWYMOCQLXOV-IQGLISFBSA-N 442.556 3.894 0 3 IHAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 767209 GBRUVZCYHHQFOS-GRYUFTJMSA-N 430.504 3.507 0 1 IHAF CCN(Cc1ccccc1)C(=O)Cn1c(=O)cc(C)c2c(C)nn(-c3cccc(F)c3)c21 8604735 WDLSBNJGPHGDIM-UHFFFAOYSA-N 432.499 3.992 0 1 IHAF CO[P@@](=O)(Oc1ccccc1-c1ccccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 13795525 WCYRNDXJLBQZGW-YYNPFJLCSA-N 430.441 3.978 0 1 IHAF CCOc1ccc(-c2nc3c(cc4c5c(cccc53)C(=O)N(CCN(C)C)C4=O)[nH]2)cc1 28825859 WESOPYSISLJTHT-UHFFFAOYSA-N 428.492 3.939 0 1 IHAF Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1 71317974 GIALFYFYXHAZSV-UHFFFAOYSA-N 428.964 3.909 0 1 IHAF O=C(N[C@H]1CCCCNC1=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074795 ALTLQWKLFZZROP-LBPRGKRZSA-N 435.324 3.778 0 1 IHAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCCC1=CCCCC1 82081966 BTMKQHKCUUVBIE-NRFANRHFSA-N 439.512 3.831 0 1 IHAF CCCC[C@@H](CC)CNc1nc(N2CCC(C(N)=O)CC2)nc2cc(OC)c(OC)cc12 82128499 PQFAXHSZGFZGOS-MRXNPFEDSA-N 443.592 3.977 0 1 IHAF COc1cc2c(Nc3cc(Cl)ccc3F)ncnc2cc1OC[C@H]1CN(C)CCO1 115599337 YVZZAELYZKUMKK-CQSZACIVSA-N 432.883 3.884 0 1 IHAF COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1 148751384 XRVFEWYOEIYZGB-UHFFFAOYSA-N 445.847 3.973 0 1 IHAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCCO1 166158349 VZXNRXCCBRFQHT-GGAORHGYSA-N 432.524 3.860 0 1 IHAF C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@H]2O)OC1(C)C 169302237 MHAQNXPZSZLJRW-AKSIEYIASA-N 448.644 3.878 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21 169332742 HXNCWXPBJHJBEB-PAVXMLEDSA-N 437.543 3.853 0 1 IHAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCC1CCN(c3cncc(Cl)n3)CC1)[C@H]1C=C[C@H]2[C@H]2C[C@H]21 195163109 WSWGAWAOUISRKA-VABCKDIBSA-N 440.975 3.570 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)CO)c2n1 223692437 CYPRUSUQXANTOB-UHFFFAOYSA-N 433.516 3.608 0 1 IHAF O=C(NC1CCN(CCCO)CC1)c1ccc(COc2ccc(C(F)(F)F)cc2)cc1 299826572 DPHUOMOEIRXIQO-UHFFFAOYSA-N 436.474 3.861 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 587075544 DVEWWOWARYTLMR-IBGZPJMESA-N 432.933 3.864 0 1 IHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514479 ABTXKTNXTIMBEB-MHECFPHRSA-N 429.513 3.699 0 1 IHAF CC/C=C(/NOCC)[C@@H]1C(=O)C[C@H]([C@H]2CCCSC2)c2cc3c(O)nc(O)nc3nc21 587564110 OHZNPYPIRCAKLU-TVXSXERFSA-N 444.557 3.554 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789611 FAYYXHBTPZKBIC-PRWKNARSSA-N 430.277 3.836 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845226 CZOWGGUFSLJNGB-XTZNXHDOSA-N 426.307 3.825 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 587859249 HERCTKUSSXCJLV-LBPRGKRZSA-N 446.356 3.567 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccnc(C)c1O)N2C(=O)OC(C)(C)C 962709382 NBUJSLRDAZPCKY-NTKDMRAZSA-N 442.487 3.975 0 1 IHAF COC(=O)[C@@H]1CC(C)(C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962922918 RVUJJXNUUVWICX-STWLZBDKSA-N 439.508 3.978 0 1 IHAF CCCC(=O)N[C@@H](Cc1ccc2cc(OCc3ccc(C(=N)N)cc3)ccc2c1)C(=O)O 1772600910 RXXLFGUETWRYHY-QFIPXVFZSA-N 433.508 3.615 0 1 IHAF COc1cc(Cn2cc(C)nc2C)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 1857555423 WGLUXYVUCALWEA-UHFFFAOYSA-N 429.476 3.775 0 1 IHAF COc1ccc(COC[C@H]2[C@@H](c3cc(OC)c(OC)c(OC)c3)CC[C@H]2O)cc1OC 2356507687 ZVOWBNRTVCGAKR-CEXWTWQISA-N 432.513 3.801 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(OC(=O)c2ccccc2)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 2356532500 YYWZIOLTFTXVDF-BAWXBIQJSA-N 436.548 3.708 0 1 IHAF CN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12 2356761897 LCOGSGLMZHHKRF-PXDATVDWSA-N 444.579 3.781 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 767200 BNGPTXBTNDKREV-FBILRYNDSA-N 444.531 3.897 0 1 IHAF CNC(=N)c1ccc(NC(=N)c2ccc(NC(=N)c3ccc(C(=N)NC)cc3)cc2)cc1 17353894 QJLHNRAQNJMUCT-UHFFFAOYSA-N 426.528 3.651 0 1 IHAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2nc[nH]n2)cc1 26277967 OKQDPFSCOZAPNV-UHFFFAOYSA-N 432.521 3.556 0 1 IHAF C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCc3ccccc3)C2)C1=O 26383913 BTHAUVMXXHPFKU-FPOVZHCZSA-N 434.536 3.698 0 1 IHAF O=C(/C=C/c1cccs1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28133391 VKBGJCJJPQDNTE-YBJDMEARSA-N 435.789 3.955 0 1 IHAF COc1cc(Nc2ncncc2-c2n[nH]c(Nc3ccc4c(c3)OCCO4)n2)cc(OC)c1 28564561 RTIZEQVPIOTHOI-UHFFFAOYSA-N 447.455 3.537 0 1 IHAF N=C(N)c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 28754809 CIOZQXIDZUKYKM-UHFFFAOYSA-N 443.956 3.724 0 1 IHAF CCCCc1nc(Cl)c(COC)n1Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)O)cc1 28761573 YRVSTXOCNVZKRF-QGZVFWFLSA-N 433.936 3.763 0 1 IHAF Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O 29409456 FMZZUYRGAFKBEJ-RPBOFIJWSA-N 444.531 3.584 0 1 IHAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@]1(O)c3cc4c(cc3O[C@@H]1O2)OC(C)(C)C=C4 33832154 JVOZCNOWAZWOLM-ILBGXUMGSA-N 436.460 3.972 0 1 IHAF biogenic,in-vitro Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O 64245731 CYSNCSFWMHJHCY-UHFFFAOYSA-N 447.445 3.536 0 1 IHAF Cc1ccc(C)c(N2CCN(C(=O)CCc3nc(-c4ccc(N(C)C)cc4)no3)CC2)c1 70459598 HSLIIHXKMISCHJ-UHFFFAOYSA-N 433.556 3.701 0 1 IHAF C[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82070591 RXAUSBAOJDSRSH-GOSISDBHSA-N 448.592 3.709 0 1 IHAF COc1cccc(CCNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)c1 82127872 JXBXZBCMUUXTQP-UHFFFAOYSA-N 440.544 3.885 0 1 IHAF CC(=O)Oc1ccccc1C(=O)NC[C@H](C)[C@H]1CCC2=Cc3c(cc(C)oc3=O)O[C@H]2C1 95554126 JWLRXAFZBUDZCW-JKXTWKSPSA-N 437.492 3.884 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95866398 NXZSCEHJNMFMKS-VDKIKQQVSA-N 445.494 3.696 0 1 IHAF NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1 116074896 OWSLGPREZQMVQP-UHFFFAOYSA-N 430.308 3.953 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C#N)cc1F 146098809 WONRBCTZSCACKN-MGPUTAFESA-N 438.503 3.535 0 1 IHAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc3c2CCC3=O)c2cc[nH]c2c1=O 146786032 BTIBMGNFFQOAPJ-UHFFFAOYSA-N 448.500 3.858 0 1 IHAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)c1ccc(Cl)cc1Cl 217087185 LPWJFAZRQDMPJN-HNNXBMFYSA-N 449.260 3.606 0 1 IHAF CCC(C)(C)C(=O)O[C@@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 504045426 WJKSTNFUSXHVRJ-MRLVEGRYSA-N 434.573 3.701 0 1 IHAF biogenic COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]43)c2c1 504047439 IIQOLWFLRVBOEA-IVSAHMCRSA-N 438.568 3.836 0 1 IHAF biogenic CCOC(=O)c1cc(Br)c2[nH]c([C@]3(N)CCc4cc(OC)ccc4C3)nc2c1 587247799 YYMZVTDHPSMWSK-NRFANRHFSA-N 444.329 3.854 0 1 IHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(Br)c(Br)cc2[nH]1 587256084 AZAVWFVOVZCIDK-SNVBAGLBSA-N 433.144 3.690 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346605 JUARTEPEQGHNOP-NTKDMRAZSA-N 444.455 3.781 0 1 IHAF COc1cc2c(c(OC)c1)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)N2 587347150 LLNXQLLZMJSWLT-HYBUGGRVSA-N 435.407 3.755 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1nc(Br)cnc1Br)[C@@H](C2)C3=O 587418062 RKWYQMVZCLHIJE-XXFAHNHDSA-N 440.091 3.673 0 1 IHAF CCOC(=O)[C@@H]1N(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515580 VGSMPZSPZZXQLR-RDPSFJRHSA-N 429.513 3.842 0 1 IHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587599173 WHXBXVRVTNGFSK-XUZZJYLKSA-N 436.416 3.957 0 1 IHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCCN1CCCCC1 587658064 JQNNXHYJRVLMEX-UHFFFAOYSA-N 428.508 3.550 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587737061 CSQJRXCRPMTFOD-XTZNXHDOSA-N 428.298 3.683 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587775172 RFRHXQBMEYGZFX-UNAFCIBKSA-N 441.341 3.583 0 1 IHAF CC(=O)c1ccc2c(c1)[C@H](c1cnc(N(C)C)s1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962619768 GWZKEPKIYDXUTA-FUHWJXTLSA-N 445.541 3.748 0 1 IHAF C[C@@]1(c2cccc(N3CCOC3=O)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691714 CQLMRAMEDKKGMV-XLIONFOSSA-N 438.377 3.664 0 1 IHAF CCOC(=O)[C@@H]1[C@@H](C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928036 QNCHRKUABCOCMP-MWIJTXFYSA-N 425.481 3.588 0 1 IHAF Cc1cccc2c1[C@](C)(C[C@@H]1CCCC(=O)N1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862975 LJVICYQTLSARIL-RHGYRFJNSA-N 430.545 3.906 0 1 IHAF CC(=O)O[C@H]1CCCc2nc3sc4c(=O)n(-c5ccccc5Cl)nnc4c3cc21 1772601948 NVDPDZPCEFENEQ-INIZCTEOSA-N 426.885 3.984 0 1 IHAF COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)c4ccccc4)CC3)nc1-2 1772629594 YYSZFBQTFOSIAL-UHFFFAOYSA-N 446.551 3.644 0 1 IHAF CCN(CC)CCOc1cc(OC)c(OC)c2oc(-c3ccc(OC)cc3)c(O)c(=O)c12 1772629985 VHUBHOYUAYWWRJ-UHFFFAOYSA-N 443.496 3.912 0 1 IHAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)NCCCN3CCCC3)c(C)c12 1857541400 UXMCONFCEHSSMG-UHFFFAOYSA-N 443.548 3.529 0 1 IHAF CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1 1857640759 BCRZPXIIINLQPD-UHFFFAOYSA-N 434.481 3.844 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356512423 SRTGQBIWSBCVSM-GQRPMNETSA-N 448.644 3.735 0 1 IHAF C[C@]1(O)CCN(Cc2nccs2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356627017 SWTVRZRVGSYMJT-XPNTWCBSSA-N 425.529 3.779 0 1 IHAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(O)cc(C3=NCCO3)c(CO)c1O2 2356630685 ZSDLLDNVSGVBTP-XGJURIKSSA-N 429.557 3.568 0 1 IHAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3C[C@H](O)[C@@]45CC(=O)O[C@@H]4C[C@@H](O5)[C@H]3CC[C@@H]21 2356795243 LSXMFMJSCIDYJR-BQAGGMSZSA-N 446.584 3.934 0 1 IHAF C[C@]1(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3C[C@H](O)[C@@]45CC(=O)O[C@@H]4C[C@@H](O5)[C@@H]3CC[C@@H]21 2356795244 LSXMFMJSCIDYJR-FJDWIQPKSA-N 446.584 3.934 0 1 IHAF Cc1sc2c(c1C)C(c1cccs1)=NCC(=O)N2CC(=O)NCc1cccs1 4388511 PTIJMVJSZCFGDJ-UHFFFAOYSA-N 429.592 3.988 0 3 IHAF COc1ccc([C@H]2Sc3cc(F)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27733077 KEBVWAWRPKKKAC-NHCUHLMSSA-N 432.517 3.508 0 1 IHAF CCCc1nc2c(NCCc3ccc(Cl)cc3Cl)ncnc2n1CCNC(C)=O 82189404 MVRIDZVWZZPZHT-UHFFFAOYSA-N 435.359 3.876 0 1 IHAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4ccc(F)cc4)CC(=O)N3[C@H]2CO)cc1 95868842 DOVAWVSUEVQMJN-USZFVNFHSA-N 444.506 3.612 0 1 IHAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1Cc2ccccc2C1=O 95872241 CENUFSLZJTXDBJ-RJGXRXQPSA-N 432.520 3.659 0 1 IHAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@@H]2NS(=O)(=O)Cc1ccccc1 96284882 UYCMQHUVWRGPNC-HSZRJFAPSA-N 443.532 3.545 0 1 IHAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(I)cc1Cl 100912922 CITPUJYNYUEWLI-BENAWHPNSA-N 443.712 3.984 0 1 IHAF Cc1ccc(COc2cnn(-c3ccc4c5c(n(C)c4c3)C[C@H]3CCC[C@H]5N3)c(=O)c2)cn1 113219028 ZYAULWFPFXHJPZ-XMSQKQJNSA-N 441.535 3.746 0 1 IHAF CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@H]21 144758275 WYIGAGMGNRKYEG-TUNNFDKTSA-N 438.399 3.612 0 1 IHAF C[C@H](COC(C)(C)C)Oc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146392466 SMPRDRCZDFCFRT-CQSZACIVSA-N 432.542 3.520 0 1 IHAF CCOC(=O)CSc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2s1 169326366 XKDKOEOPFTXXRF-UHFFFAOYSA-N 426.516 3.891 0 1 IHAF O=C(Nc1ccc(Cc2nc3c(O)nc(S)nc3[nH]2)cc1)c1ccc(Br)o1 587007416 KWGXYZQJGDJVAP-UHFFFAOYSA-N 446.286 3.546 0 1 IHAF Cc1cc(-c2nc3c(Br)nccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587123796 HAYNQNLJSGZESI-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF Cc1c(Br)cc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1C 587134044 IYCQLIJLAHIPQY-UHFFFAOYSA-N 448.264 3.838 0 1 IHAF COc1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1F 587169680 HMMMPFYUUTXADR-HXUWFJFHSA-N 429.448 3.918 0 1 IHAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558643 XTNKEFXUCMXSBH-NOHHUPRQSA-N 434.391 3.841 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cccc2c1 587601873 VFLPRDJBCNCVEZ-ATIYNZHBSA-N 444.439 3.722 0 1 IHAF C[C@H]1C[C@]2(CN1C(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962701751 RRLBOSWXKLVRHE-HYSXXQEESA-N 432.414 3.668 0 1 IHAF COc1cccc2cc3c(nc12)[C@H](c1ccc(OCCN(C)c2cnccn2)cc1)NCC3 963068025 PXAHSRVYYTWUOJ-VWLOTQADSA-N 441.535 3.784 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1 1772597224 VSIRPIMUARLZLH-UHFFFAOYSA-N 445.310 3.549 0 1 IHAF C[C@@H](NC(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)C(=O)N(C)C 1772606088 PEXMJGLLWGKBDH-GFCCVEGCSA-N 432.402 3.647 0 1 IHAF Cc1cc(C)cc(Oc2nccc(-c3c(C(C)C)nnn3C3CCN(C(=N)N)CC3)n2)c1 1857552203 NMQNONFRGFUFFA-UHFFFAOYSA-N 434.548 3.798 0 1 IHAF CC(C)c1ccc(-c2ccc(NC3CCN(C(=O)[C@@H](N)C(C)C)CC3)c(C(N)=O)c2)cc1 1857746696 HLCXGSGSTFISQO-DEOSSOPVSA-N 436.600 3.962 0 1 IHAF CNC(=O)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1 1857753324 XHVPXAXIOGEDCH-UHFFFAOYSA-N 426.492 3.760 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@]2(C)[C@@H]([C@H]1O)[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O 2356578912 KRRVFCHKYIKQTQ-PKAKOOEDSA-N 448.644 3.735 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@H]1C(=O)N1CCOCC1 770880 VUTJFPSSEASUQN-FPOVZHCZSA-N 432.879 3.828 0 1 IHAF CCOC(=O)[C@H](Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1 13735908 VZKCASWHKFZIEV-BJKOFHAPSA-N 431.536 3.754 0 1 IHAF COc1ccc(C(=O)NCCCCN2CCN(c3ccccc3Cl)CC2)cc1OC 28603992 WGZMUKVNOBTQJA-UHFFFAOYSA-N 431.964 3.689 0 1 IHAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H]1C1CC1 49089228 XBZGUMRHZRKIKL-SJORKVTESA-N 425.432 3.545 0 1 IHAF CCOc1ccc2oc(C(=O)N[C@H](CS(C)(=O)=O)c3nc4ccccc4[nH]3)c(C)c2c1 71342064 KEBROSDILQVMIR-GOSISDBHSA-N 441.509 3.532 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@@H](N)CC2 88260902 MKHJADDECCYHKH-REWPJTCUSA-N 436.568 3.827 0 1 IHAF NC(=O)c1cnc2c(c1)OCCc1cc(-c3n[nH]nc3-c3ccc(F)cc3F)sc1-2 95584944 DCRLRAYKNYJGRE-UHFFFAOYSA-N 425.420 3.574 0 1 IHAF COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C)c3)cc2)cc1 100092697 AZJRJIDFEPPJHY-LNWKWYTESA-N 434.561 3.799 0 1 IHAF Nc1ncc(OCCc2ccc(F)c(F)c2)n2c(-c3ccc(OC(F)F)cc3)nnc12 103303073 XAQYLJFKZCILRM-UHFFFAOYSA-N 433.365 3.875 0 1 IHAF C[C@H]1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H]1N 141477968 ROJUIQFJWVBSKO-WFASDCNBSA-N 429.496 3.909 0 1 IHAF CC(C)CNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168451352 IWSYAZKBTBMLRY-FCGDIQPGSA-N 431.374 3.666 0 1 IHAF O=C(O)CC(=O)C[PH](O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1 169721385 UYWWRSARSATUCT-UHFFFAOYSA-N 447.251 3.723 0 1 IHAF C/C=C/C=C/C=C\[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@H]1OC(=O)C=C[C@@H]1C)OP(=O)(O)O 299815610 PQNNIEWMPIULRS-SKSPPLEWSA-N 428.462 3.684 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)c2c1 503886572 BJRTZLZJYHGJHK-JKSUSMHUSA-N 438.568 3.594 0 1 IHAF biogenic Cc1ccc(-n2cnnc2SCc2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1Cl 586967737 DUFAIEYFDRSANE-UHFFFAOYSA-N 426.889 3.729 0 1 IHAF O=C1CCc2cc3[nH]c(-c4cc5cc(Br)c(O)cc5oc4=O)nc3cc2N1 586999890 KBAIQZIIWIGPOY-UHFFFAOYSA-N 426.226 3.689 0 1 IHAF CCOC(=O)Cc1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019889 RQWYVAYLEDGILG-UHFFFAOYSA-N 436.493 3.674 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cnc(O)c(I)c1)CC2=O 587470145 DQZDZXMNPFKPFX-HNNXBMFYSA-N 425.222 3.756 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(-c3ccc(S(N)(=O)=O)cc3)o1)CC2=O 587488236 PMPNCFBKSLRAES-OAQYLSRUSA-N 427.478 3.959 0 1 IHAF C[C@]1(c2ccc(OCC(=O)N3CCOCC3)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587518379 GZADCFJOTRWVTR-AREMUKBSSA-N 435.520 3.684 0 1 IHAF CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O 587598321 SZZBMCUZLYYCFP-GBXCKJPGSA-N 436.416 3.957 0 1 IHAF COc1cc(CC(=O)O)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587807381 NFXIKSCOSIWQRT-CFMSYZGJSA-N 438.293 3.856 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H](C)CN1C[C@H](C)O[C@H](C)C1 587863429 JHVXIULNOYFVMH-KFWWJZLASA-N 425.451 3.963 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C1=C(C)N[C@@H]2C=CC(Cl)=CN12 587868784 SUXDQGZIIMFDPJ-HNNXBMFYSA-N 437.809 3.726 0 1 IHAF O=c1c(Br)c[nH]cc1-n1c(O)cc(-c2ccc(Br)cc2)c1O 587940039 HLUCLPYQDLKAJL-UHFFFAOYSA-N 426.064 3.769 0 1 IHAF Cc1ncc(Cn2cc(CSc3nnc(-c4ccc(Cl)cc4Cl)o3)nn2)c(N)n1 653730818 BGARNODXFSXRHU-UHFFFAOYSA-N 449.327 3.656 0 1 IHAF C[C@]1(c2ccnc(Br)c2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641573 PPFIOTMLJDYLEU-CZUORRHYSA-N 431.208 3.605 0 1 IHAF Cc1ccc([C@H](O)Cc2ccc([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c(C)n2)c(C)n1 962922221 PGKTTWQEHHKATQ-WMTXJRDZSA-N 435.499 3.505 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(F)c1)c1ncco1 963132350 AHLQOVNXFBCBKS-VFNWGFHPSA-N 445.472 3.809 0 1 IHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](C(=O)O)(c2c[nH]c3ccccc23)N1 963184313 OTEBGXFAALNSHT-QFBILLFUSA-N 438.789 3.767 0 1 IHAF CC(C)N1C(=O)[C@@]2(N[C@@H]1N)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1 1772599036 CTBSEAHWTULEBP-XCZPVHLTSA-N 445.607 3.875 0 1 IHAF O=C(O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1 1772649779 APAABAUIYLDCQO-QFIPXVFZSA-N 433.529 3.968 0 1 IHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](N3CCOCC3)C[C@H](c3ccccc3)N12 2356320206 NBBWHPWQXANBEL-CTZQYXLCSA-N 445.563 3.845 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C5=C(CC[C@H]23)C(=O)N(CCO)[C@H]5C[C@]4(C)O)O1 2356858429 SZYPGFSMEGVGPW-BKXYDPMKSA-N 443.628 3.987 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(C)CC1)[C@H]1c3ccccc3CCN1C2=O 2456025 DPGJRRAYINADQC-DNQXCXABSA-N 434.536 3.799 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4043545 XHGVZWXAKJBODT-CTNGQTDRSA-N 433.911 3.790 0 1 IHAF CC(=O)N1CCC(C(=O)NCc2nc(NC3CCCC3)c3cc(Cl)ccc3n2)CC1 12098743 IJRPGRANXBVMOB-UHFFFAOYSA-N 429.952 3.512 0 1 IHAF NCCCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832053 BNICCTVCUCXRHZ-UHFFFAOYSA-N 435.568 3.778 0 1 IHAF O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 15206563 IADVUVVIWYXFFK-HFOLXAOLSA-N 430.541 3.835 0 1 IHAF FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cncn3)nc12)[C@@H]1CCCCN1 28528793 VYJOAYZRCNHDNG-SFHVURJKSA-N 439.470 3.584 0 1 IHAF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C[C@H]1NC(=O)[C@@H]2CCCN2C1=O)OC(C)(C)C=C3 31169892 FQFSPHHVEQZCED-MOPGFXCFSA-N 433.552 3.848 0 1 IHAF biogenic CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)sc4c3=O)cn2)C1 36351524 WKUKSXXIRVSPSN-QGZVFWFLSA-N 437.956 3.961 0 1 IHAF COc1ccc2cc3[n+](cc2c1NCCCN1CCCC1)CCc1cc2c(cc1-3)OCO2 40973578 TVVGTYDADPWXRG-UHFFFAOYSA-O 432.544 3.986 0 1 IHAF CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1 52634953 TVYZZMXYQYLCHO-UHFFFAOYSA-N 448.567 3.598 0 1 IHAF CCCCNC(=O)c1cnc(N(C)CC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82143158 MIECLYVQECGXST-UHFFFAOYSA-N 430.549 3.792 0 1 IHAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2C[C@@H]2CCCO2)ccc1O 82178247 YTJODLLWGLAILN-SFHVURJKSA-N 431.496 3.999 0 1 IHAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCCc3cccc(F)c3)ncnc21 82179562 KHCVNZRSFDVBHR-UHFFFAOYSA-N 448.502 3.893 0 1 IHAF O=C(NC[C@@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc3ccccc3o2)cs1 82193854 JXUHOPRSCZJMSP-IRXDYDNUSA-N 437.525 3.598 0 1 IHAF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCN(C)CC4)n3)ccc12 103167023 IHPFHDTZQFNNTN-UHFFFAOYSA-N 444.495 3.574 0 1 IHAF C[C@@H](Cc1ccc(-c2ccccc2)cc1)SC(=O)[C@@H](C)NC(=O)CSCC(=O)O 103183764 OUXKIRZTPKYOEG-JKSUJKDBSA-N 431.579 3.867 0 1 IHAF Cc1ccc(CN2C(=O)CCC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1 169345821 DRHRRJLCHBGCQC-RTWAWAEBSA-N 443.588 3.639 0 1 IHAF COCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@H]4CC[C@H]3N4)ccc21 169694780 DTEYHUHYFFWHFM-DYESRHJHSA-N 449.576 3.961 0 1 IHAF Cc1nc(N[C@H](C)c2cccc(OC[C@H](O)CO)c2)cc(-c2ccc3ncsc3c2)n1 205336622 VVSKAJRUQNMWDK-RDTXWAMCSA-N 436.537 3.967 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CCO[C@H]1Cn1ccc(-c2ccc(F)cc2)n1 210602879 IUKVYORLFBPJNK-QFIPXVFZSA-N 447.445 3.784 0 1 IHAF Oc1ccc2c(c1)[C@]13CCN(C[C@H]4CCCO4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 221584499 GEZCLAKVGCBGTG-XHEWTTNRSA-N 442.559 3.518 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255211538 FYRLHXNMINIDCB-ZLCYJGQGSA-N 448.644 3.735 0 1 IHAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959445 KXNZNIPLHAWUGI-FXLVCCLPSA-N 439.541 3.981 0 1 IHAF N[C@H](Cc1cccc(Br)c1)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586983720 HTQLFZWEAUEHPA-GFCCVEGCSA-N 448.264 3.861 0 1 IHAF Nc1cccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1C(=O)O 587250356 NFOMBRDAYQXXFP-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF COc1cc2c3c(c1)O[C@@H](COC1CCN(C(=O)OCc4ccccc4)CC1)[C@@H](C2)C3=O 587444196 NUXPMZGNBHKFDA-IRLDBZIGSA-N 437.492 3.629 0 1 IHAF CC1=C(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)N2C=C(Cl)C=C[C@@H]2N1 587658300 KMGGPRWJZGVZOQ-LJQANCHMSA-N 434.858 3.956 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3n[nH]cc3Cl)c(=O)c3ccccc23)cc1OCC 587668137 BCDQXUTUQGQXNW-UHFFFAOYSA-N 438.871 3.926 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587766299 MZXJEJLOLUUWEC-BLVKFPJESA-N 429.330 3.585 0 1 IHAF O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccn1)Nc1ccc(F)cc1 653890297 UEHUAZSKQBFLTL-UHFFFAOYSA-N 434.496 3.904 0 1 IHAF Cc1ccc(N2N=C(C(=O)O)[C@@]3(CC2=O)NCCc2cc(-c4ccccc4)ccc23)cc1 962664858 HVFIKFXPNUGQIZ-SANMLTNESA-N 425.488 3.881 0 1 IHAF NC(=O)NC/C=C/c1ccc2ncc3oc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1 1857553138 GZISNSXSZRHKKZ-NSCUHMNNSA-N 428.370 3.832 0 1 IHAF C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)COCC2 1857553478 CJLYSVHXDHBDEJ-UHFFFAOYSA-N 439.519 3.960 0 1 IHAF CC(C)=CCC[C@](C)(O)CCc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@@H](c1ccc(O)cc1)O2 2356563607 KOACYPDYSCNTPU-SDHSZQHLSA-N 442.508 3.911 0 1 IHAF Cc1c(Cl)c(O)cc(O)c1C(=O)OCC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@]2(C)C[C@H](O)[C@@]12O 2356722626 LRJNLSGTPANDCI-QFVOXEJZSA-N 436.932 3.711 0 1 IHAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4ccccc43)[C@@H]21 13660593 KIKXSUICCPMQOQ-MDASCCDHSA-N 430.430 3.626 0 3 IHAF CCOC(=O)[C@@H](CCCCn1cnc2c1NC=NC[C@H]2O)c1cccc(Br)c1 13807351 JKIUINOMGZZBEO-DLBZAZTESA-N 449.349 3.650 0 1 IHAF O=S(=O)(c1ccc(N2CCC2)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1 28113725 WCUXCSHIFAMMQM-UHFFFAOYSA-N 438.515 3.953 0 1 IHAF CC(C)Cc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(N)nc3)cc2)ccc1C(=O)O 40393597 YEONTYSAYHGMBM-DEOSSOPVSA-N 449.551 3.930 0 1 IHAF C[C@]1([C@H](O)/C=C/[C@@H]2[C@H]3C/C(=C/CCCC(=O)O)C[C@H]3C[C@H]2O)COc2ccccc2O1 40655986 DZWSDKBRCMMABG-OUTRTSOPSA-N 428.525 3.722 0 1 IHAF COc1ccc2c(c1)O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O 43070289 GBYCXMWSDCDLFJ-GAJHUEQPSA-N 431.554 3.856 0 1 IHAF CCOc1cc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1C(=O)O 58655521 MVWFAKKKMGICFP-UHFFFAOYSA-N 425.441 3.516 0 1 IHAF in-vitro O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@@]2(CCN(C[C@H]3CCCNC3)C2)c2ccccc21 73219335 VCFBUZYRXPVGQV-QYBDOPJKSA-N 432.543 3.911 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCCCCN(C)C)cs1 82073614 JNUUOEGVQYLDSN-IBGZPJMESA-N 445.585 3.698 0 1 IHAF O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)nn(C/C=C/c2ccccc2)c(=O)c1O 84711791 RZXHGXICDNERFE-QPJJXVBHSA-N 447.388 3.750 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95894113 RIFWPBNOCRQOJN-VJBWXMMDSA-N 449.457 3.986 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 101696622 LGBFZKYXRAGZNO-QANWUKQVSA-N 447.922 3.650 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=S)Nc2ccccc2F)cc1 103279162 HUYKIYCVRNPZMA-SFHVURJKSA-N 444.557 3.991 0 1 IHAF Oc1cc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)ccc1I 114335546 YZCJAYGUDYIBGT-INIZCTEOSA-N 448.308 3.950 0 1 IHAF O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)CC2 115608658 FLPCAIYJNUVZIV-OAHLLOKOSA-N 436.346 3.982 0 1 IHAF Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cn[nH]c2c1=O 146448772 XMHPPBWSELNIFB-UHFFFAOYSA-N 445.447 3.544 0 1 IHAF O=C1c2nnc(-c3cnccn3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219206555 XYPCVHMKNGFHKW-HNNXBMFYSA-N 448.836 3.842 0 1 IHAF C[C@]1([C@H](O)/C=C/[C@H]2[C@H](O)C[C@@H]3C/C(=C\CCCC(=O)O)C[C@H]32)COc2ccccc2O1 253690396 DZWSDKBRCMMABG-BWIZPCOTSA-N 428.525 3.722 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C 255223786 KRRVFCHKYIKQTQ-PQNKHRJASA-N 448.644 3.735 0 1 IHAF CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2 299823888 AURQGFNAFLUKPW-UHFFFAOYSA-N 427.346 3.596 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299880088 LRSAWGTWCSRYGE-ZDWFJGAWSA-N 445.903 3.863 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@H](O)c5ccccc54)[nH]c3c2)cc1 586901846 IQUQCJAQADOABZ-KNQAVFIVSA-N 435.505 3.941 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 586938440 VSXQIIPIRIPRMD-CYBMUJFWSA-N 430.477 3.749 0 1 IHAF CC(C)Oc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1Br 587142299 SLTJKCAUSYTYBV-UHFFFAOYSA-N 428.283 3.566 0 1 IHAF CC[C@H](c1nc2ccc(Br)nc2[nH]1)n1cc(I)c(C)n1 587186554 ZAKGHJLKVIAPMC-SNVBAGLBSA-N 446.090 3.829 0 1 IHAF O=C(COc1ccc2c(c1)OCO2)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655598 ARCDFEJXVIJHJA-UHFFFAOYSA-N 436.370 3.790 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)N3CCCC3)c(=O)c3ccccc23)cc1OCC 587670939 WNLNSFNQCYUOCZ-QGZVFWFLSA-N 435.524 3.985 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(C)(=O)=O)(c2ccccc2F)N1 587726901 MCHILWGDQZSMJH-BBATYDOGSA-N 430.314 3.550 0 1 IHAF COC(=O)[C@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587735989 YJLIFHFUWJOFIK-BIBXISHDSA-N 438.268 3.903 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 587869414 HZSGBJQJCPLUNV-CYBMUJFWSA-N 440.422 3.870 0 1 IHAF CSc1ccc(OC2CCN(c3nc4cnncc4nc3NC3CC3)CC2)c(F)c1 653665416 ZHYGUHWOOWPQFY-UHFFFAOYSA-N 426.521 3.903 0 1 IHAF Cc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)s1 963223509 BFTQRUJQVXDTHH-JXFKEZNVSA-N 434.439 3.969 0 1 IHAF CCCC(=O)N[C@H](Cc1ccc2cc(OCc3ccc(C(=N)N)cc3)ccc2c1)C(=O)O 1772600909 RXXLFGUETWRYHY-JOCHJYFZSA-N 433.508 3.615 0 1 IHAF CCOc1ccc(Br)cc1[C@@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857636251 ZPGXVPLBDTVZDS-CYBMUJFWSA-N 441.347 3.939 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356774680 BTSHHJQHTVNSLW-SFAUSFFMSA-N 446.628 3.944 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@@H](O)CC(=O)O)O[C@H]1[C@@H](CC)C1=C(C(=O)O)CN(C)C=C1 2356813745 BUDCZVFMFFVZCK-XWSMPVQUSA-N 437.577 3.679 0 1 IHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccccn1 2356856135 RXPRIKNOCUYZJN-MOUTVQLLSA-N 447.491 3.747 0 1 IHAF O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N(Cc1cccs1)C1CC1 1363390 ZJTQJHMOQBMQOB-HNNXBMFYSA-N 439.002 3.993 0 3 IHAF CCc1c(O)n(-c2ccc(F)cc2)c(SCC(=O)Nc2c(C)cccc2C)nc1=O 103055055 VILJMKWTCKKZFF-UHFFFAOYSA-N 427.501 3.987 0 3 IHAF COc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4CCC(C)CC4)C3)sc2c1 4757510 YIVOGEBMGPMZKI-SFHVURJKSA-N 430.618 3.760 0 1 IHAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(-c3ccc(Cl)cc3)c2=O)CC1 25233031 RZWWWSOLCBDRBB-MJGOQNOKSA-N 425.960 3.599 0 1 IHAF biogenic CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3c(-c3ccc(Cl)cc3)ccc2=O)CC1 25419180 WAVZIYFOZVZUJW-MJGOQNOKSA-N 425.960 3.599 0 1 IHAF biogenic O[C@H]1[C@H](Cc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 40566143 KAVLNPBIXUNXQR-XQDVFQCSSA-N 434.532 3.521 0 1 IHAF CN1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@H]2c2ccccc2)CC1 40646448 NMJWDYVOSVBLEX-PHWXZADTSA-N 430.596 3.767 0 1 IHAF Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4ccc(Cl)cc4)c3)C2)cc1F 49785527 PFKKXWVRBRGLLI-ROUUACIJSA-N 426.879 3.809 0 1 IHAF NC(=O)c1ccc(Cn2ncc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc32)cc1 64548999 LYPYSTQHYJMALD-UHFFFAOYSA-N 428.374 3.616 0 1 IHAF Cc1c2c(n3c1CCCN1CCC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71340643 WQTXERXALASGRT-SFHVURJKSA-N 434.584 3.862 0 1 IHAF CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12 95604195 MTALYIZKNIEGKI-UHFFFAOYSA-N 435.507 3.567 0 1 IHAF O=C(C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1)Nc1ccc(-c2ccccc2)cc1 95904741 GTALSDQXGGEWEF-SDHSZQHLSA-N 442.515 3.797 0 1 IHAF CN1CCN(c2cccc(Nc3nc4c(NCc5ccc(F)cc5)cccn4n3)c2)CC1 96169896 QRPRVGOMNATDBG-UHFFFAOYSA-N 431.519 3.976 0 1 IHAF CN(CCO)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cn1 96270023 IWHYGQCRLIZICJ-UHFFFAOYSA-N 436.350 3.588 0 1 IHAF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccccc1)NC[C@H]1CCCO1 102660340 YLHMMMRFMWSQHB-MRXNPFEDSA-N 434.521 3.618 0 1 IHAF CC(C)(C)c1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(F)cc2F)CC1 103254490 PVRDMMQZHJMYJD-FQEVSTJZSA-N 448.554 3.841 0 1 IHAF O=C(O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1 115731079 HGBARHIQMAAKKA-UHFFFAOYSA-N 425.462 3.505 0 1 IHAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(OC)c1Cl 141838338 WSJVSJFIHUYMFY-TZMCWYRMSA-N 427.888 3.871 0 1 IHAF O=C(c1cc(-c2ccccc2I)c2ccccc2n1)N1CCOCC1 169322703 JEEMPXDTVZNAKY-UHFFFAOYSA-N 444.272 3.979 0 1 IHAF COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C)nn(C)c4C)nc3c2)c1 204172001 QOQWOVMERAEQMV-UHFFFAOYSA-N 433.512 3.795 0 1 IHAF Cc1cc(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1F 218119090 XSHFXIHZJXTBDV-BXTJHSDWSA-N 437.475 3.865 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3C(=O)N3CCO[C@@H](C(F)(F)F)C3)cc2F)cn1 224835498 FERLBPKKWHCKGY-LJQANCHMSA-N 446.404 3.935 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2c[nH]c3ccccc23)cc1 306120676 MEVCGMIJHJJNAZ-QFIPXVFZSA-N 434.517 3.972 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=N)N)cc3[nH]2)C[C@@H](C)O1 586968008 IRHWFLKUXJEOMI-OKILXGFUSA-N 447.568 3.696 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)C(F)(F)C1 587131949 GNRWCPKSUPLZGS-LURJTMIESA-N 427.761 3.946 0 1 IHAF Nc1ccc(Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cn1 587254531 LPJVXIPKPABIOE-UHFFFAOYSA-N 447.442 3.951 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579865 AFVLTOXLHAQJSM-JPYJTQIMSA-N 425.437 3.650 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2cccnc2=O)(c2ccccc2)N1 587777059 YWRGKBYIQNPPNA-SPLOXXLWSA-N 428.305 3.623 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587830192 CAMAHWUZBSPPOW-JAAGAFGSSA-N 438.337 3.734 0 1 IHAF O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](c1nc4c(I)cnc(Cl)c4[nH]1)(C3)C2 587969029 KSZNCLPCAKVNDC-BTBJQWHKSA-N 427.673 3.863 0 1 IHAF C[C@@]1(c2cccc(N3CCOC3=O)c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691490 CQLMRAMEDKKGMV-PXNSSMCTSA-N 438.377 3.664 0 1 IHAF Cc1oc(C2CC2)nc1Cc1nc2ccc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1 1772599849 QPDGKUPSWXNVIM-QGZVFWFLSA-N 434.544 3.561 0 1 IHAF Cc1ccc(C(=O)N2CCN3[C@H](C2)CN(C(=O)c2ccc(Cl)cc2)CC3(C)C)cc1 2356550208 QCVDNTYMPWVEGF-OAQYLSRUSA-N 425.960 3.709 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@@H]21 2356762229 IRRZYVXSAWTHTE-AWYQMGPHSA-N 438.605 3.884 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4205226 LDRUZTNCTPOYFP-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C 13555995 KUSGGGSLNMFDSU-JOCHJYFZSA-N 435.568 3.512 0 1 IHAF O=c1[nH]c2cc(Br)ccc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 27896448 NSVUKCQKNMMDMP-MRXNPFEDSA-N 444.329 3.569 0 1 IHAF Cc1c(CCCC(=O)O)c2cc(S(=O)(=O)O)ccc2n1C(=O)c1ccc(Cl)cc1 28125495 RDWMFSJPJLTNPK-UHFFFAOYSA-N 435.885 3.946 0 1 IHAF O=C(NCCCN1CCCC1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085394 HESBEMCSMMLIMZ-HSZRJFAPSA-N 446.551 3.702 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95664670 RMLKPFSGQRLKOY-OYRHQHFDSA-N 445.494 3.696 0 1 IHAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2ccccc2)C3)cc1 101283338 CIOYCGQMPDASGF-WTOYTKOKSA-N 428.554 3.902 0 1 IHAF CCc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3nnc(C)c-3c2N)cc1 103623441 RRRGKHOXWPEZKW-GJZGRUSLSA-N 438.601 3.817 0 1 IHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114347484 JWSHIVZYYNSBPC-UHFFFAOYSA-N 427.464 3.602 0 1 IHAF O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@@H]2C1 116821888 DHUXGFAIUQGLHZ-OYRHEFFESA-N 436.519 3.742 0 1 IHAF COc1ccc(C2(c3ccc(OC)cc3)N=C(N)N(Cc3c(C)cccc3C)C2=O)cc1 218894782 DUHIAUWGTFTIDJ-UHFFFAOYSA-N 429.520 3.921 0 1 IHAF Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3n1)C2=O 220200958 ASOYBTGQKMWPGU-LJQANCHMSA-N 433.903 3.915 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCCC4)ncc3Cl)C2)cc1 261098840 FXUSSJQEKBZEEX-OXJNMPFZSA-N 443.979 3.975 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 299886126 WQQFHRXAPMTGBN-CWDLOFLHSA-N 444.531 3.897 0 1 IHAF CC(C)Oc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1Br 586930748 XFHIUHIUJVOQIQ-UHFFFAOYSA-N 438.347 3.545 0 1 IHAF Cc1cc(-c2nc3nc(C(F)(F)F)ncc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124820 MEEWVWHKRSJVDI-UHFFFAOYSA-N 425.314 3.609 0 1 IHAF CC/C=C(\NOCC)[C@@H]1C(=O)C[C@H](C[C@@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587563340 RIKKGYDRJSIXAT-XISXEXIHSA-N 446.573 3.943 0 1 IHAF Nc1ncc2c(n1)C[C@@H](c1ccco1)C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577412 SEPUPZAJEDEVMU-GKVKVMPISA-N 441.443 3.945 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587714559 AEYGZISOHRCSJH-MLCYQJTMSA-N 430.268 3.807 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cccc3nc(O)n(c13)CC[C@@H]2N=O 587776802 DPEZXORZHRQTIL-PGASGAKPSA-N 445.292 3.960 0 1 IHAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@]21c2cccc(F)c2CCN1[C@@H]1CCSC1 962723519 YYSNTMSXEVPPAY-DXDFCWSHSA-N 432.605 3.583 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(CCc3ncccc3C1)N(C(=O)c1ccccc1N)CC2 963160809 UCAQWDUYLQOLIZ-SANMLTNESA-N 429.520 3.764 0 1 IHAF COc1cc(OC)cc(C(=O)Nc2nc3ccc(C)cn3c2C(=O)NC2CCCCC2)c1 1857595094 PPQLSVDVQPLWLA-UHFFFAOYSA-N 436.512 3.975 0 1 IHAF COC(=O)C[S@](=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857619657 PGJOCOOAQOSYGO-WYIRRWHOSA-N 446.956 3.912 0 1 IHAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@@H]1O 2356712857 PXLTVWHAURQFLZ-UZGFBOBMSA-N 432.630 3.719 0 1 IHAF COCCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1 12111914 JBCWDODWFAENAV-OAQYLSRUSA-N 434.580 3.857 0 3 IHAF COc1cc(CN2C(=O)[C@H](Cc3ccccc3)ON=C2c2ncccc2C)cc(OC)c1 61902879 KHTLGPBXPGYLNC-QFIPXVFZSA-N 431.492 3.739 0 3 IHAF CC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(OC)c(OC)c2)N1S(=O)(=O)c1ccc(C)cc1 61947041 SBCQBUCYQLJVDX-IERDGZPVSA-N 431.510 3.547 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3cccc4ccccc34)[C@H]2C(=O)N2CCOCC2)cc1 769636 PPWFDUXUIGDQLK-UKILVPOCSA-N 429.520 3.856 0 1 IHAF O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2 3956255 RWFUWIBTJNFBRL-UHFFFAOYSA-N 431.533 3.925 0 1 IHAF O=C(NCCOCCO)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049157 MARCRRCMUCTEHE-ZCYQVOJMSA-N 430.504 3.571 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4310444 IBEWCSNPLFXGRF-BAGYTPMASA-N 445.560 3.503 0 1 IHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)O[C@@H](c2cc(OC)c(OC)c(OC)c2)C1 5811245 IOJSNOUDRWKDLT-QGZVFWFLSA-N 430.453 3.775 0 1 IHAF CC(=O)CC[C@@]1(C)C(=O)c2c(cc3cc(O)c4c(c3c2O)C[C@H](C)OC4=O)C(C)(C)C1=O 15252603 QLSJVXODKOKHPU-VDBVYFBLSA-N 438.476 3.771 0 1 IHAF biogenic CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(CCc3cccc(F)c3)C[C@@H]21 26567260 MYHMUTRJJUPFSG-SEIBCYHCSA-N 444.558 3.677 0 1 IHAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Cc2ccccc2)cc1 27204193 UNLUMTYIPYQZRK-QGZVFWFLSA-N 429.524 3.560 0 1 IHAF CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)O)c(N4CCCC4)nc3c2)n1 27526911 NJQTVQSQZSVHMM-SOFGYWHQSA-N 438.553 3.758 0 1 IHAF O=C(O)CC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccccc2)c1 27761208 CARSCMJPENPADT-FSJBWODESA-N 436.533 3.899 0 1 IHAF O=C(NOCCO)c1cnc(Cl)c(Cl)c1Nc1ccc(Br)cc1F 28567134 YVRWHISSONJPQN-UHFFFAOYSA-N 439.068 3.687 0 1 IHAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 29125505 RCWIUIQMHKIHBL-UHFFFAOYSA-N 443.396 3.645 0 1 IHAF COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2OC1=O 40862991 VWBNKCDXJTZDIT-IBGZPJMESA-N 437.448 3.531 0 1 IHAF O=C(c1ccc(F)c([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1)N1CCOCC1 72102866 ITRIDPPZZUXLFW-HSZRJFAPSA-N 426.875 3.631 0 1 IHAF O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1 95573180 JJOQQHOWCXQERZ-UHFFFAOYSA-N 426.941 3.548 0 1 IHAF O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1Cc2ccccc2C1=O 95872242 CENUFSLZJTXDBJ-VABKMULXSA-N 432.520 3.659 0 1 IHAF Cn1cc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2OCC2CC2)c2cc[nH]c2c1=O 146444991 MDMXEIISEDTCCN-UHFFFAOYSA-N 426.416 3.616 0 1 IHAF CC(C)(C)[C@@H](NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C(=O)N1CC(F)(F)C1 149230688 HSVIFUITJOHLOK-HNNXBMFYSA-N 449.420 3.522 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OC[C@H]3CC3(F)F)cc1[C@@]21N=C(N)N(C(C)C)C1=O 201269584 NRVDQOVBBRWYRO-PGHSQECUSA-N 447.526 3.613 0 1 IHAF COc1ccc([C@@H](CC(=O)O)NC(=O)CCCCc2ccc3c(n2)NCCC3)cc1OC 299840139 UQVXTUIZRQSMCZ-LJQANCHMSA-N 441.528 3.502 0 1 IHAF COC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1 299864925 SEBDBXOSTXTLFX-QFIPXVFZSA-N 433.508 3.533 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@H](O)CC 299887493 YYGFOQOHKFONBZ-XWRIVVANSA-N 434.895 3.857 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccc(Br)nc2[nH]1 586946494 ZAOKUPLDWLOBAO-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CCCc1nc(-c2nc3ncc(I)cc3[nH]2)nn1-c1ccccc1F 587157090 VSDFPGYLLLQKAE-UHFFFAOYSA-N 448.243 3.902 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@]2(CCNC2)C1 587519120 UTBNQGCCPSVTIO-LOSJGSFVSA-N 426.557 3.890 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1)N[C@H](C)Cc1cc(Br)c(F)cc13 587792933 ITMSEBHHTOFTOM-CLBDVTDLSA-N 439.369 3.659 0 1 IHAF CC(C)c1noc(-c2ccc(NC(=O)CCC[C@@H]3NC(=O)[C@@H]4CCCC[C@H]4N3)cc2)n1 618014569 CUSZAILGTVTFPT-QRVBRYPASA-N 425.533 3.573 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@]2(CCCc3nn(-c4ccccc4)cc32)N1 962968636 PNAISRKISHDODM-GCJKJVERSA-N 429.854 3.983 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1cccc(C(=O)OC)c1)[C@@H]23 1772648577 DZQHYTBIFVPQEA-PDGJWGCVSA-N 434.602 3.527 0 1 IHAF CC(C)CCC[C@@H](C)CCSc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1 1857607778 UBHSHZHZSHKFCU-OAHLLOKOSA-O 440.459 3.600 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@@H]2[C@H]1O 2356552798 COVOPPXLDJVUSC-CBIMSVORSA-N 448.644 3.735 0 1 IHAF Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)noc2C)c1 6577663 JRGMVJJJCODYNT-UHFFFAOYSA-N 433.574 3.798 0 3 IHAF COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H]4CC(=O)O[C@@H]4CC[C@@H]3[C@@]2(C)CO)cc(OC)c1 25233326 VOYRMMVMYIMTBW-WLZGJCBXSA-N 447.528 3.761 0 1 IHAF biogenic CSCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O)C(=O)O 26772155 OHWOKIOERSCYSO-QGZVFWFLSA-N 431.510 3.720 0 1 IHAF biogenic COc1ccc2c(c1)COC(=O)N2C1CCN(CC(=O)Nc2ccc3ncccc3c2)CC1 28116620 LIQWEJFQDOTPOE-UHFFFAOYSA-N 446.507 3.803 0 1 IHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cc(Cl)ccc1Cl 35879639 KOPGNEDCUQUWHX-KRWDZBQOSA-N 439.320 3.763 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN([C@H]3CCC(C)(C)CC3(C)C)CC2)c2ccccc21 49112054 VDOBZFFHOXPQEY-NRFANRHFSA-N 426.605 3.791 0 1 IHAF CO[C@@]12CC[C@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCCCF)[C@H]2O5 58561727 ITTWYDBAQLVMMH-CWCHUYMUSA-N 445.575 3.727 0 1 IHAF CCOc1cc(CCNc2nc(N3CCN(c4ccccn4)CC3)ncc2C)ccc1OC 82204394 QWUQWMHAVDHMLU-UHFFFAOYSA-N 448.571 3.569 0 1 IHAF CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 95576910 BUWOQQNHKKRNJI-IZZNHLLZSA-N 446.547 3.934 0 1 IHAF O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1cn(-c2ccccc2Cl)nn1 103279641 XXRVKAJLJNHHQS-LSCVHKIXSA-N 440.868 3.886 0 1 IHAF C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 118937046 ILVZNZHXRYGRGV-ZSBNYWIGSA-N 448.644 3.880 0 1 IHAF endogenous,in-man CC(C)[C@@H]1C(=O)C[C@H](c2ccccc2)N(C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1 169290221 RHAGDGBYHUBFSA-XSBVVTFOSA-N 433.596 3.790 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC(F)F 169373418 FKZOXEDUAJXTNL-FQLMCAECSA-N 435.252 3.666 0 1 IHAF CC(C)[C@@H]1C(=O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 169725072 OPEWMNDONAGISI-XMSQKQJNSA-N 447.984 3.834 0 1 IHAF COc1ccc(CCN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)cc1OCCc1ccccc1 261156460 QCBXRMVDVAHCPR-DLLNKRERSA-N 429.560 3.620 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299878724 JPIVYHQXIDSWJP-ORPRQENYSA-N 448.336 3.746 0 1 IHAF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299884591 UBWNEKHESAUIPO-SXSPYAJSSA-N 429.561 3.836 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@H](C)[C@](C)(CCc2ccoc2)[C@H]13 523041979 XWBQLBXOTJMZAK-PNHPKRJJSA-N 430.497 3.611 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@H](Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(=O)O 586988242 HJKIZJGMZZNSOL-QGZVFWFLSA-N 434.448 3.672 0 1 IHAF CN1CCN(c2ccc3nc(/C=C/c4cc5c(cc4Br)OCO5)[nH]c3c2)CC1 586998798 OSSKLKHGXZVLBV-GORDUTHDSA-N 441.329 3.976 0 1 IHAF Cc1c(Br)cnc2[nH]c([C@@H](C)n3ncc(I)c3C)nc12 587181722 AVLGWLGPAJVSHK-MRVPVSSYSA-N 446.090 3.748 0 1 IHAF CCOC(=O)CC[C@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347065 LAAYESKHESGBMI-REWPJTCUSA-N 430.428 3.535 0 1 IHAF C=CN1CC[C@H]([C@@]2(CSC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587368918 BITYWJAZXJYXQY-JXHRLWIKSA-N 427.497 3.984 0 1 IHAF O=C1C[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1c1ccccc1 587660270 DZMSQYBRTCOSFA-KRWDZBQOSA-N 427.435 3.896 0 1 IHAF Cc1noc(-c2ccccc2C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(C(F)(F)F)cn2)n1 1772612597 MAQDFXCBSHPFAN-GJZGRUSLSA-N 432.406 3.617 0 1 IHAF CC(=O)Nc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857571893 NUTRAYPQEFCYSS-VWLOTQADSA-N 445.563 3.744 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857577697 ZSWAWPHPIFZGTL-KNKQGSTJSA-N 426.409 3.996 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCNCC5)C4)cc3)sc2n1 1857599830 SJNAJAYRJRARNU-UHFFFAOYSA-N 449.624 3.739 0 1 IHAF O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1 1911585429 MINRMRUBDGXGCE-UHFFFAOYSA-N 425.529 3.860 0 1 IHAF CC(C)CCN[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288790 LBFZXJOVGHKHTR-BQJUDKOJSA-N 437.506 3.699 0 1 IHAF CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 36382414 WLVBJZNQSRUVTQ-AEZSFPNCSA-N 444.597 3.651 0 3 IHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1[C@@H](O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]321 40937181 KXIBKDPQXSWDJM-JIISUPNMSA-N 440.536 3.785 0 1 IHAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2F)C1 72109256 BYLGMXUNERRZLL-UHFFFAOYSA-N 429.446 3.791 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccccc1F 82151017 JGEJSJCOOHZTGZ-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF Cc1c(C2=C[C@H](c3ccccc3Br)NC(=S)N2)nnn1Cc1ccccc1 95577251 RPCQSCPNYQLENT-QGZVFWFLSA-N 440.370 3.957 0 1 IHAF CCCCS(=O)(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Oc3cccnc3C)c1C)C2 101417607 NSIPJUIYSRQPNL-ROUUACIJSA-N 446.573 3.785 0 1 IHAF CCN(CCCNC(=O)Cn1ncc2c3cc(C)ccc3nc-2c1O)c1cccc(C)c1 101785836 WFNCHIHMGRVWBQ-UHFFFAOYSA-N 431.540 3.891 0 1 IHAF CC(C)(CC(=O)N1CC[C@](O)(c2ccc(C#N)cc2)C(C)(C)C1)NC(=O)c1ccccc1 145758829 CHHQHQMWMGHNAU-SANMLTNESA-N 433.552 3.603 0 1 IHAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc2c(ccn2CCN2CCOCC2)c1 148224986 YMQCZGCLJOSQBW-UHFFFAOYSA-N 441.535 3.870 0 1 IHAF Cn1ncc(-c2nn(C)c3ncnc(N4CC(F)C4)c23)c1-c1ccc(C(F)(F)F)cc1 169706109 MGBHLGVDDNUFLX-UHFFFAOYSA-N 431.397 3.608 0 1 IHAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586915599 GCPDBFRRUPTMLS-MZNJEOGPSA-N 429.480 3.839 0 1 IHAF COC(=O)c1cc2[nH]c([C@@](C)(NC(C)=O)c3cccc(C(F)(F)F)c3)nc2cc1OC 587111887 FJAVHKPBOUETKT-FQEVSTJZSA-N 435.402 3.777 0 1 IHAF CC(C)(C)OC(=O)NC1(c2nc3ccc(Br)c(O)c3[nH]2)CCC(O)CC1 587234673 SUTHRYKRCHOCOG-UHFFFAOYSA-N 426.311 3.686 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OCCCO4)[C@H]1c1ccc(F)cc1 587344426 CIXDKDREOZNKQR-WIOPSUGQSA-N 447.418 3.899 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCC[C@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587435578 GOKVPYLHLJMIBN-KOAQGZTJSA-N 429.513 3.617 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nc(C)cc(OC)n3)c(=O)c3ccccc23)c(O)c1 587664665 GLXGUGIOTAOQGE-UHFFFAOYSA-N 431.496 3.712 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587762918 GYYHWYCMQNKVOD-ODXCJYRJSA-N 430.277 3.636 0 1 IHAF COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1 653823855 RMOAHCIFLAJLMD-UHFFFAOYSA-N 427.508 3.745 0 1 IHAF O=C1c2ccccc2N[C@@H]2N1CC[C@@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959724 PSZNNZHFQLKVKR-GGAORHGYSA-N 443.469 3.850 0 1 IHAF COc1cc(OC)c2c(c1)O[C@@H](c1ccccc1)[C@]1(NCCc3nc4ccccn4c31)C2=O 962986480 UKYVODQOKQVVIS-IZZNHLLZSA-N 441.487 3.709 0 1 IHAF COc1cc2c(cc1OC)[C@@](C(N)=S)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963148410 ZPOGZGHTSMIQRD-RUZDIDTESA-N 447.560 3.514 0 1 IHAF COc1cc(/C=C/C(=O)N[C@H](NC(=O)Nc2ccccc2)C(C)C)cc(OC)c1OC 1772587006 BXVWRTXVSOTAIB-VDZCTEQFSA-N 427.501 3.646 0 1 IHAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccc(F)cc1 1772617237 BHKRUZKUVPRMTQ-KZULUSFZSA-N 448.449 3.576 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@@]5(CCNC5)C4)cc3)sc2n1 1857587727 CYCPONAUGISQIG-VWLOTQADSA-N 449.624 3.739 0 1 IHAF O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NCc1ccccc1 1857643866 XININGHPGDTMIW-CVQXOBEKSA-N 436.511 3.585 0 1 IHAF CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO 13118598 MNYLSMIPGVQKBP-UMEGOILYSA-N 445.556 3.957 0 3 IHAF COc1ccc([C@@H]2C=CCN(C(=O)NC(C)C)CC(=O)N2Cc2ccc(F)cc2)cc1 18062445 YCONJOZRGZTERQ-QFIPXVFZSA-N 425.504 3.894 0 3 IHAF CC(C)C[C@@H](C(=O)NC1CCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2133397 JFSKLJMGGBKSBF-NBGIEHNGSA-N 436.556 3.677 0 1 IHAF biogenic C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCc1ccccc1F)CC(C)(C)O2 5070671 DSRZHKFTQRWTGV-HTAPYJJXSA-N 427.564 3.940 0 1 IHAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 13443022 KHKDEFVNVUMQQM-UZUQRXQVSA-N 429.520 3.788 0 1 IHAF CCCCc1nn(CC(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832670 JNZPWRFNTXNWAX-UHFFFAOYSA-N 431.544 3.939 0 1 IHAF O=C(CC1CCCC1)Nc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2ccccc12 20900552 WUHXFESDANNVJT-UHFFFAOYSA-N 433.512 3.704 0 1 IHAF C[C@H]1c2cccc3cccc(c23)[C@@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCNC1 29569271 FGPRCEIOCKKCMF-OXJCWZEUSA-N 433.596 3.832 0 1 IHAF C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)N[C@H]1CCCC[C@H]1C 32731779 RVEDZZUDBQELOL-RKVPGOIHSA-N 441.494 3.943 0 1 IHAF CC(C)(C)[C@H]1C(=O)c2[nH]ncc2[C@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49036147 PMTRKYRHVQKGGU-DOTOQJQBSA-N 442.463 3.577 0 1 IHAF Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3C)c2n(C)c1=O 64274705 CYLSAHWKKKGMGY-UHFFFAOYSA-N 425.492 3.567 0 1 IHAF CCN(Cc1ccccc1)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccccc1 82134085 YICXMLOIUDNLTR-OAQYLSRUSA-N 443.551 3.508 0 1 IHAF CC(C)Cc1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]c1=O 82231559 XAZSYNYUQWGXBS-UHFFFAOYSA-N 431.462 3.862 0 1 IHAF Cn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1 96907459 JKZAHWOFWBFJNL-GOSISDBHSA-N 442.479 3.569 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633483 STALVGVRTWPADS-YWZLYKJASA-N 448.548 3.555 0 1 IHAF COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCCO4)c(=O)n(C3CCCC3)c12 117795678 FUOSKBKPXMUPKQ-UHFFFAOYSA-N 445.475 3.596 0 1 IHAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1Cl)C(=O)N1CCCC1 137466098 CWFNBBAVJVDIHQ-HNNXBMFYSA-N 430.965 3.804 0 1 IHAF Cc1cccc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)n1 167195803 GQCLAXZEWLTICB-RTBURBONSA-N 431.515 3.811 0 1 IHAF C[C@H]1CCC[C@H](C)C1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1C1CC1 207165415 WMUIONFLCJHJOC-GJZGRUSLSA-N 438.565 3.835 0 1 IHAF NC1=N[C@](CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)[C@H]2C[C@H]2O1 226070260 WWKJHKHHTSVQED-UCMVZMLTSA-N 427.238 3.678 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299876737 GEYJZLNVFUKCOD-NBHGPNQESA-N 433.911 3.524 0 1 IHAF COc1cc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2cc1OC 586944755 VOQFYMOYMXIPQO-UHFFFAOYSA-N 443.550 3.830 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(OCc3ccccc3)cc2[nH]1 587227713 SQYAAFJICNXFED-UHFFFAOYSA-N 444.491 3.685 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C(=O)c4c(O)cc(O)cc4O[C@H]1c1ccccc1)[C@@H](C2)C3=O 587455848 QMKZEIPWBYTNTE-VOFHVUKISA-N 430.412 3.609 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCCN2CCOCC2)N1 587775256 RQUASOBUHJXGJK-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF CCCn1nc(C(=O)OC)cc1[C@@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962635467 IAWIIGZMLCUTTM-OFVILXPXSA-N 430.552 3.916 0 1 IHAF COc1ccc(I)cc1[C@H]1N[C@@H](C)Cc2c(OC)ccc(OC)c21 963629389 BEFZCBCXEMWDLZ-JEOXALJRSA-N 439.293 3.941 0 1 IHAF Cn1nc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2ncnc3n[nH]cc23)c(F)c1 1857573980 COWSMIMAJBATIH-UHFFFAOYSA-N 436.329 3.681 0 1 IHAF CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Cc3ccccc3)cc2)CC1 1857594368 HZAQSUDKHPXQSV-UHFFFAOYSA-N 428.511 3.867 0 1 IHAF COc1ccc(N(CCN)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)c(F)c1OC 1857613549 OAOBCEIBKTTXFH-UHFFFAOYSA-N 430.476 3.641 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]34CO[C@@H]2[C@H]41 2356495925 LEVFOQZSXJAMIP-FZSWRXECSA-N 426.509 3.968 0 1 IHAF c1ccc(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1 13636836 VHMHLMSQYILRJP-UHFFFAOYSA-N 446.551 3.565 0 3 IHAF CCCC[C@H](NC(=O)OCC1(Cc2ccc(F)cc2)CCC1)C(=O)C(=O)Nc1ccn[nH]1 3817099 QTPYRNAKLBXKNP-SFHVURJKSA-N 444.507 3.754 0 1 IHAF in-vivo COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(OC)cc1OC 4296998 CFEFSFBAYPSFGK-TZIWHRDSSA-N 432.904 3.602 0 1 IHAF CS(=O)(=O)c1ccc(-c2cnn(Cc3nccs3)c(=O)c2-c2ccc(F)cc2)cc1 12352445 HUQIOADISQYXAW-UHFFFAOYSA-N 441.509 3.625 0 1 IHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 13555149 JBWQROHYBATLJN-IZTPNPOGSA-N 433.596 3.638 0 1 IHAF CO[P@](=O)(Oc1ccccc1-c1ccccc1O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1 13795534 WCYRNDXJLBQZGW-XETNRHBRSA-N 430.441 3.978 0 1 IHAF C[C@@H]1CN(c2ccccc2)CCN1Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1 20775953 YUZCEWYVTTXBQU-GOSISDBHSA-N 437.975 3.831 0 1 IHAF NC(=O)C1(NC(=O)CCCOc2cc(Cl)c(Cl)cc2Cl)Cc2ccccc2C1 26381982 UWDCYPCDOYAALB-UHFFFAOYSA-N 441.742 3.945 0 1 IHAF CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccccc1 40423132 BMUGGYARYJXEJP-FTJBHMTQSA-N 442.471 3.949 0 1 IHAF CCOC(=O)CCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12 40951053 NTBZBLYGADQZHY-UHFFFAOYSA-N 442.471 3.987 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)NC2CCN(Cc3ccccc3)CC2)co1 82070665 PZMMZYZSTVWUPJ-IBGZPJMESA-N 446.551 3.549 0 1 IHAF Cc1ccc(S(=O)(=O)[C@@H]2C[C@H]3CN(c4ccc(OC(F)(F)F)cc4)C(=O)N3C2)cc1 96168523 IIKMDIQTYPXUEL-MAUKXSAKSA-N 440.443 3.750 0 1 IHAF O=C(c1ccccc1)c1[nH]c2nc[nH]c(=O)c2c1-c1cccc(I)c1 96921512 FTGPIZDRDOIOJO-UHFFFAOYSA-N 441.228 3.754 0 1 IHAF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1 101881758 FSDOCPQWGDEXKE-SZNDQCEHSA-N 441.355 3.694 0 1 IHAF COc1ccc(Cn2c(=O)c3c(n4nnnc24)-c2cc(F)ccc2CC32CCCC2)cc1 169332324 SMNWZFOZMWWDMO-UHFFFAOYSA-N 431.471 3.517 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CC(F)(F)C4)c3F)C2)cc1 169709340 RYJSEYLPNCNULN-KBXCAEBGSA-N 434.462 3.531 0 1 IHAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@H](CC(=O)OCCN(C)C)[C@H](C)[C@H]3[C@@H](O)C[C@@H]12 238759780 PYTPAVWXFBRPAE-JBBVZSLPSA-N 437.621 3.510 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1/C(C)=C/CC[C@@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H](C(C)C)[C@@H]1OC(C)=O 238774338 VAHXUPCHSREXPT-NPEBCQQESA-N 436.545 3.898 0 1 IHAF O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1 254136451 SEENQGCHZHJXQG-KOMQPUFPSA-N 444.486 3.915 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)c2c1 504047440 IIQOLWFLRVBOEA-LJAADJQSSA-N 438.568 3.836 0 1 IHAF biogenic COc1cc2c3c(c1)O[C@@H](c1c(N4CCC(C)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O 587439001 SYOOBKSIXJJJBS-MHECFPHRSA-N 445.519 3.737 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2cc(OC)cc(Br)c21 587460155 RUPMXTYGRVDGLZ-HXUWFJFHSA-N 432.270 3.929 0 1 IHAF COc1ccc(CN2CC[C@@]3(CC2=O)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1 587583488 SKTVMDXEJQDNBQ-OZXSUGGESA-N 445.471 3.924 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766132 FOJNVDJFEZOALQ-HPIXMPJWSA-N 431.305 3.813 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)N[C@H](C)Cc2cc(Br)c(F)cc21 587775863 ULANMDMULOWDGX-ODXCJYRJSA-N 432.293 3.577 0 1 IHAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962988099 FHYQRBYENRBENQ-ZHRRBRCNSA-N 448.853 3.658 0 1 IHAF CCOC(=O)Cn1c(C)c([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963223786 HVKMBJHLSRQQER-SQJMNOBHSA-N 443.503 3.749 0 1 IHAF O=C1[C@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772575936 HHJUWULCHBPNME-PWRODBHTSA-N 434.458 3.922 0 1 IHAF Clc1ccc(-c2nc(NCCNc3ncccn3)ncc2-n2ccnc2)c(Cl)c1 1772607347 CXWUCGNEMPHWQF-UHFFFAOYSA-N 427.299 3.950 0 1 IHAF CCOC(=O)c1nnn(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1C(=O)OCC 1857761333 XWESRXRYUHMCGA-UHFFFAOYSA-N 445.479 3.533 0 1 IHAF O=S1(=O)N[C@@H](CCc2ccccc2)Nc2c(Br)cc(Br)cc21 1911572192 PZAMSYRDYVFGLV-AWEZNQCLSA-N 446.164 3.874 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3cccc(C(F)(F)F)c3)n2)[C@@H](NC2CCCC2)C[C@H]1O 2356640006 LLCJOXCAWZSRIQ-XSDIEEQYSA-N 435.490 3.595 0 1 IHAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]23C1=O 2356717023 DZPUAJGOIULLKE-QFIZUTEWSA-N 447.641 3.851 0 1 IHAF CN[C@H](CC(C)C)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 13312244 NGOMPZFXFWQELT-OAHLLOKOSA-N 445.199 3.986 0 1 IHAF biogenic O=C(O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21 13601248 APPWQZVIWAQIHA-CQSZACIVSA-N 440.652 3.983 0 1 IHAF C[C@@H](CNC(=O)c1cc2ncccn2n1)Oc1cccc(CN(C)Cc2ccsc2)c1 14963375 WRJPLTGRESWCEK-KRWDZBQOSA-N 435.553 3.620 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]1[C@@H]2C 25206077 XLAGJGYXKBDIQM-GJFJPMROSA-N 432.571 3.809 0 1 IHAF O=C1CCc2ccc(cc2)Oc2cccc(c2)CCNC(=O)[C@H](Cc2ccc(O)cc2)N1 26506912 FGRVNETVULBFHX-DEOSSOPVSA-N 430.504 3.517 0 1 IHAF Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-c2c(C)ccn(C)c2=O)cc1)C(=O)O 34298583 SQKRZWKSHPTTCU-IBGZPJMESA-N 438.911 3.748 0 1 IHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3ccsc3Br)CC2)nc1 64527407 QSTCBSIPVQBXSQ-UHFFFAOYSA-N 426.355 3.948 0 1 IHAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@@H]1CCCN1C 82082567 ODMFUYWLOQTNRB-FUHWJXTLSA-N 435.977 3.855 0 1 IHAF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccco3)n2)C1 82142567 BTADJTLKQXTEIJ-HZPDHXFCSA-N 434.496 3.878 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccsc1)[C@@H](c1ccccc1)CN2 82208717 PWGINCQXRFACKN-GOSISDBHSA-N 436.562 3.808 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 88260747 ZOANVEHALZVPOJ-GOTSBHOMSA-N 449.016 3.648 0 1 IHAF Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2ccc(F)cc21 95559242 XQBPHZRPJIXBAO-MRXNPFEDSA-N 439.922 3.657 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccccn2)c1 115037544 SWRFEJGOBQTCFZ-UHFFFAOYSA-N 439.855 3.694 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H](N)CC2 143001800 SNGRJBVCJVBQSD-IFMALSPDSA-N 437.005 3.648 0 1 IHAF COc1cccc(CNC(=O)c2nc(=O)c3c(NCCc4ccccc4)cccc3[nH]2)c1 204240713 NJWYBMXICXPPLV-UHFFFAOYSA-N 428.492 3.516 0 1 IHAF NC(=O)c1nc(Nc2ccc3ccccc3c2)sc1NC(=O)c1ccc(NCCO)cc1 207264835 NDXXLKCPMIKASS-UHFFFAOYSA-N 447.520 3.795 0 1 IHAF COc1ncc(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225087962 KEIDGXYHWWFTRZ-UHFFFAOYSA-N 427.873 3.550 0 1 IHAF CN[C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C 257427266 GNZZACMCPHTQQZ-XPALTOQYSA-N 432.693 3.929 0 1 IHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(F)c(Br)c2[nH]1 587204224 WMGDPRRRAOCOLH-CYBMUJFWSA-N 436.237 3.907 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCN(C(=O)OCc3ccccc3)C/C1=C\N(C)C)O2 587397254 YWHXOTASOSRDDI-KOFSXRQESA-N 435.524 3.769 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCC(=O)N(C[C@H]1CCCCO1)CC2 587582728 NVCGVEJNDZFGOM-MCCOCYNGSA-N 437.492 3.674 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767792 JQAJLPIPRAZBST-APKAMQJDSA-N 445.332 3.938 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1c(Br)cnn1C 587860821 FUTGICHPRUHXIC-UHFFFAOYSA-N 429.196 3.762 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3CCN(c4cccc(F)c4)[C@H]3C2)n1C 653746419 MYIVBWHBNPYKLU-LPHOPBHVSA-N 442.564 3.611 0 1 IHAF CCN(C(=O)C[C@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1ccccc1 962643217 PPRPFDULYIESSB-CLJLJLNGSA-N 431.536 3.992 0 1 IHAF COC(=O)[C@H](C)C[C@@H](C(C)=O)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960544 VFEJUKNQOGBCMC-YMTYPPQLSA-N 441.490 3.976 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1C2=O 963111131 RGJQGDQXCWUMPT-YHAMSUFESA-N 428.463 3.963 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1cc3cnccc3[nH]1)N(C(=O)c1ccccc1N)CC2 963133244 AHQQZKHYVWESCB-HSZRJFAPSA-N 428.492 3.950 0 1 IHAF COc1cc(N(Cc2ccc(F)c(F)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@@H]1C(=O)O 1772637798 GYFITMZTFUTBPG-CABCVRRESA-N 434.414 3.828 0 1 IHAF Cc1nn(C)c(-c2ccccc2)c1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21 1857549954 HGISQDAVZJLECG-UHFFFAOYSA-N 429.459 3.677 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1CC(=O)Nc1cc(C)ccc1F 1857561745 AEMJOLBEOYJTRV-UHFFFAOYSA-N 445.498 3.959 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC5(CCNC5)CC4)cc3)sc2n1 1857586804 WLQPYTHZTQBQPV-UHFFFAOYSA-N 449.624 3.739 0 1 IHAF CC1(C)[C@@H](O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@@H](c3ccoc3)CC(=O)[C@H]21 2356456887 UQCZNPMQMPHNTQ-BAALAHQSSA-N 430.585 3.914 0 1 IHAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@H](O)[C@H]1C3 2356605572 LCNRKZPRBJXKGZ-FRZOICIUSA-N 434.573 3.695 0 1 IHAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@@H](O)C2)OC(C)=O)ccc1O 2356701156 WJSGLRDNWBZXQR-FQOCKNPQSA-N 436.545 3.918 0 1 IHAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H]2CC[C@@H]2[C@H]3C[C@H]4OC(=O)C[C@]4(O3)[C@@H](O)C[C@H]21 2356790443 FOZBNEJOSHJUTL-GNQNQLEESA-N 432.601 3.842 0 1 IHAF Cc1nc2ccc(C(=O)NC[C@@H]3CCC4(CCN(Cc5cccnc5)CC4)O3)cc2nc1C 11995321 BIVATGDNVBWIIF-QFIPXVFZSA-N 445.567 3.585 0 1 IHAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 28972230 HRSCYVHZLUCLNT-YQCUPPGQSA-N 446.628 3.688 0 1 IHAF CCCCOc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1 43122906 MFSKJCOFTNQMOG-UHFFFAOYSA-N 435.524 3.969 0 1 IHAF CC(C)N1CCC(NC(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 49052357 ZUNBFPQTZYAJAK-UHFFFAOYSA-N 441.535 3.540 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95679418 LMGPFIORXPPIGY-PMAPCBKXSA-N 445.604 3.641 0 1 IHAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1 95894584 CLVZMKYRVQCIMH-WMTXJRDZSA-N 443.503 3.716 0 1 IHAF C=CC(=O)N1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 96167576 CLXHRDKUVCHURW-KRWDZBQOSA-N 426.480 3.827 0 1 IHAF COC(=O)c1c(CNC(=O)c2cccnc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 96170231 ZTWFZIXFGGSDIX-UHFFFAOYSA-N 447.878 3.756 0 1 IHAF Nc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)cc1 96177304 AOOBGFNNMUSTOH-UHFFFAOYSA-N 439.454 3.910 0 1 IHAF CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cnc3ccccc3n2)[nH]1 96941676 UWTLUMMUFJHRHK-NRFANRHFSA-N 448.571 3.668 0 1 IHAF COCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c3ccccc3nc-2c1O 101803939 WMZKTCBUSRASKQ-UHFFFAOYSA-N 426.473 3.758 0 1 IHAF O[C@](CN1CCOCC1)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl 103176129 UUCXSKDLJMIIHY-OAQYLSRUSA-N 449.338 3.597 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccccc3)CCC1)NCC2 114980513 UBYMZXGTNKWSQC-HSZRJFAPSA-N 428.598 3.704 0 1 IHAF CC(C)Oc1c(Cl)cc(Cl)cc1S(=O)(=O)NC1(C(=O)O)Cc2ccccc2C1 146657920 UDQBYOINRNOXIK-UHFFFAOYSA-N 444.336 3.681 0 1 IHAF CC(C)(O)/C=C1/C[C@@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)S1 147047416 VFKPCIBPVPIWMS-BQEXRTDESA-N 439.516 3.666 0 1 IHAF CC[C@@H]1C(=O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 169725071 QXBUTSUGXHNWCN-FXAWDEMLSA-N 433.957 3.588 0 1 IHAF CC(C)[C@@H](NC(=O)N1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 200508402 YNDNZLZRSDDUEH-XXBNENTESA-N 435.996 3.616 0 1 IHAF O=C1c2nnc(-c3ncccn3)n2C[C@@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219206743 RZKGZHSNXKBRQG-AWEZNQCLSA-N 448.836 3.842 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34C(=O)O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238739386 VMPSZFFQUKYFLS-LWSRYEASSA-N 438.476 3.756 0 1 IHAF COc1ccc(COC[C@@H]2[C@@H](c3cc(OC)c(OC)c(OC)c3)CC[C@H]2O)cc1OC 238784956 ZVOWBNRTVCGAKR-GUDVDZBRSA-N 432.513 3.801 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2([C@@H]1c1ccc(F)cc1)[C@H]1[C@@H]3[C@@H]4[C@@H]5C[C@@H]([C@H]41)[C@@H]2[C@@H]5C31OCCO1 587357964 PDDXPVJTLJQHKI-SYGLTZFNSA-N 446.474 3.760 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587692470 HGDPOHFTFIHWHA-RBHXEPJQSA-N 435.120 3.984 0 1 IHAF CCOC(=O)[C@@]1(c2c(C)nc3ccccn23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587773505 JIUKJIYHWDKMDP-LAJNKCICSA-N 446.320 3.885 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587840175 KBZJLPHJLOTWOV-BUXKBTBVSA-N 441.366 3.650 0 1 IHAF CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cn5ccccc5n4)c3)CC2)CC1 618009259 AFOWXSNXELAMAQ-UHFFFAOYSA-N 446.643 3.586 0 1 IHAF CCOC(=O)Cc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1 962634545 KGIJRJXGOWLMMF-IERDGZPVSA-N 437.414 3.553 0 1 IHAF COc1cccc(N2CCC3(CC2)N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)c1 962641794 YRWBWHHLDZEWEA-LJQANCHMSA-N 436.430 3.688 0 1 IHAF CCOC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)C1(C)C 962918876 ABGSOLPGVBOPPA-RDPSFJRHSA-N 440.496 3.620 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccn2)([C@H]2CCCO2)N1 963199171 PMSHHGJTKSMCHC-ZBQZNYHESA-N 426.822 3.775 0 1 IHAF CC(C)(C)NC(=O)N1CCn2c(c(C(N)=O)c(-c3cccc(OC4CC4)c3)c2C2CC2)C1 1772614697 IJNSKMIAOCHSKU-UHFFFAOYSA-N 436.556 3.996 0 1 IHAF CC=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C[C@](O)(C(C)C)[C@@H]12 2356417658 IDJVFSDISAHUHH-CCMPBZAMSA-N 434.573 3.867 0 1 IHAF CC(C)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]2[C@@H](C)CC1=O 2356652397 ZQNYDKADAGQIHK-XOZOVVKSSA-N 446.628 3.785 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCCCC1)[C@@H](c1ccccc1F)N(C)C2=O 4035253 MVMFYRVWXKOLJG-FCHUYYIVSA-N 426.488 3.766 0 3 IHAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776786 WCQLASMFKOLNCY-QUCCMNQESA-N 445.629 3.900 0 1 IHAF CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)C(C)C 13488663 SKJAOGSAOGTJSM-AWRGLXIESA-N 438.653 3.995 0 1 IHAF CCCN(CCCCNC(=O)c1ccccc1OC)[C@@H]1COc2cccc(OC)c2C1 13737110 CZSCSNOFEQMOLJ-IBGZPJMESA-N 426.557 3.930 0 1 IHAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1 25199784 APLGISPYKZKKQD-QFBILLFUSA-N 425.554 3.893 0 1 IHAF biogenic CCCO[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 28525161 RHHIHFNKCAJEAJ-XEFQSXSQSA-N 432.513 3.864 0 1 IHAF CC(C)(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1C1CCCCC1 28572771 UGFDKPSLGUWJAE-MOPGFXCFSA-N 445.585 3.612 0 1 IHAF COC(=O)CNC(=O)c1ccc(OC[C@@H]2COc3ccccc3O2)cc1-c1ccccc1C 48999466 KHFAGOJTDNVWJM-LJQANCHMSA-N 447.487 3.784 0 1 IHAF O=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCC(O)CC1 64548400 ZUOPGMKNZDWSIV-UHFFFAOYSA-N 438.431 3.930 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@H](c1ccccc1)CN2 82209114 IWNMEGVVLQCYIM-QFIPXVFZSA-N 442.494 3.824 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95874151 GZZVVNXBENMUSU-ISJGIBHGSA-N 434.584 3.625 0 1 IHAF Cc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1 103270240 WZNOZPSOUUCVKT-UHFFFAOYSA-N 437.005 3.790 0 1 IHAF COc1cc(-c2cnc3ccc(N4C(=O)OC[C@@H]4Cc4ccccc4)cn23)cnc1OC 113764753 FWFTZKCIRBSVCS-IBGZPJMESA-N 430.464 3.981 0 1 IHAF OCC1C[C@@H]2CC[C@H](C1)N2c1nc(N2CCOCC2)c2c(-c3ccccc3)csc2n1 146553762 MUXRDTRNJAJOPS-JLYLLQBASA-N 436.581 3.935 0 1 IHAF COc1cc(OC)c2c(=O)cc(-c3ccc(OC[C@H](O)CN4CCCCC4)cc3)oc2c1 169351480 QRPNIIUZSYTEDN-GOSISDBHSA-N 439.508 3.703 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 169621648 RYCUBFVMMAWZKH-OGQYGRRHSA-N 448.644 3.735 0 1 IHAF O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CC1(CC1)CNC3=O 198645079 MTQDKRAVOOVJGO-UHFFFAOYSA-N 425.492 3.662 0 1 IHAF O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCNCC4)cc3)cc2n1CC(F)(F)F 205095107 YAXAVGNETMJPHS-UHFFFAOYSA-N 427.430 3.517 0 1 IHAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H]1c2ccccc2C[C@H]1O 205604000 ZUKNBAHMLNKRIA-IFMALSPDSA-N 449.457 3.888 0 1 IHAF CCC[C@H]1CC(=O)N[C@H](n2nc(C)cc2NC(=O)C2c3ccccc3Oc3ccccc32)N1 206202155 KUDZPYUDHHVNDB-IVCQMTBJSA-N 445.523 3.802 0 1 IHAF COC[C@H](Cc1ccc2c(c1)OCO2)[C@H](COC)Cc1cc(OC)c(OC)c(OC)c1 238730825 NNBRZIPUGLSCMF-OALUTQOASA-N 432.513 3.752 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1 587038697 BHPKROBRIPBSPO-VQTJNVASSA-N 430.599 3.540 0 1 IHAF O=C(NC1(c2nc3ncc[nH]c-3n2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238858 GUODYPOQGMONGP-UHFFFAOYSA-N 441.491 3.849 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccccc1OCC(=O)NC[C@H]1CCCO1)CC2=O 587469524 IZINDNGSXYKNGY-WAIKUNEKSA-N 439.508 3.725 0 1 IHAF O=C1C[C@@H](c2ccccc2OCC(=O)N2CCC(O)CC2)Oc2c1ccc1c2CCCC1 587514879 PXJZFMQRTDLJCZ-DEOSSOPVSA-N 435.520 3.634 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)CCC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569731 HAJFEDYLFZFQBI-AZUAARDMSA-N 441.480 3.987 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810745 VUPXYTAXWOZNAA-ASSNKEHSSA-N 434.305 3.807 0 1 IHAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)c1ccccc1C[C@]1(C3CCC3)C(=O)NC(=O)N12 962668317 OAFLGNPKGOVVOH-DQEYMECFSA-N 439.556 3.950 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@@H]2Cc2ccccn2)cc1 1857640145 JSFGGWBJZGWYEV-FQEVSTJZSA-N 435.867 3.639 0 1 IHAF CCn1c(=O)cc(SCC(=O)Nc2ccccc2N2CCN(C)CC2)c2ccccc21 4057675 VMXLJOUXLGJOEA-UHFFFAOYSA-N 436.581 3.504 0 3 IHAF COc1cccc(CN2CCN3C=C(C(=O)Nc4ccc(C(C)C)cc4)OC3=NC2=O)c1 205226932 MTGNLAVJZKMKPK-UHFFFAOYSA-N 434.496 3.923 0 3 IHAF CC1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)CC1 2466666 HEHIAIHGTCJGFR-LOSJGSFVSA-N 431.580 3.762 0 1 IHAF Cn1c(O)c(C(=O)C[C@@H](Nc2cccnc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846572 HYYADDUHIDBFKM-GOSISDBHSA-N 443.459 3.794 0 1 IHAF biogenic CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4208375 HECFQRVAMZLHST-ARUPGFDUSA-N 430.932 3.964 0 1 IHAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1 4296367 DMAWDWDUXWPKQO-PZJWPPBQSA-N 446.931 3.584 0 1 IHAF CCO[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O 12358045 BXQUHZRMBBJMQI-SFHVURJKSA-N 425.403 3.676 0 1 IHAF COc1cccc(OC)c1OCCNC[C@H]1Oc2ccccc2O[C@@H]1c1ccc(O)cc1 13827445 LETDILBIJFPIPW-DNQXCXABSA-N 437.492 3.959 0 1 IHAF CNC(=O)[C@@H](NC(=O)c1cc(-c2[nH]ncc2-c2cccc(Cl)c2)c[nH]1)c1ccccc1 14959202 HRQBKMJXRJHEMV-NRFANRHFSA-N 433.899 3.942 0 1 IHAF C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2ccc(OP(=O)(O)O)cc2)C1=O 28820325 MGGVYTXKFBGFBC-INIZCTEOSA-N 436.404 3.931 0 1 IHAF CC(=O)CCc1nc2c(=O)n(Cc3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12 36242938 XVXMYYXOCWJXIE-UHFFFAOYSA-N 437.503 3.985 0 1 IHAF CC(C)CC1(CC(C)C)O[C@H]2C=C(CO)[C@]3(O)[C@@H]4OC(C)(C)O[C@@]45CCC[C@@H]4[C@@H]1[C@@H]2[C@@]453 64527673 UFQNMDZOWURJTQ-YKOPHMSHSA-N 432.601 3.816 0 1 IHAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82143277 MMURMOITMLINML-UHFFFAOYSA-N 444.576 3.990 0 1 IHAF Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccn3)cc2F)o1 95598513 NZUWRCHKMOKSOE-GASCZTMLSA-N 444.532 3.777 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(C(=O)Nc2ccccc2F)CC1 95867496 OXQZMUJXCMJBAQ-HXUWFJFHSA-N 438.503 3.518 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873704 FXYBJZPRFFBYNJ-GSDHBNRESA-N 445.538 3.953 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3cnc(C)cn3)cc(N3C(=O)OCC34CC4)c2)nc1 113541861 MJOIQVQXAGARNV-UHFFFAOYSA-N 429.480 3.575 0 1 IHAF O=C(Nc1cc(C2CCOCC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21 201334228 SVGOQCWTCILNJV-UHFFFAOYSA-N 446.467 3.789 0 1 IHAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N)CC2)C1CC1 202735482 VOKYQMGCQIHDFU-JWQCQUIFSA-N 442.625 3.869 0 1 IHAF O=C(OC1CCOCC1)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 207702342 JVPBJMYUBNLWGP-UHFFFAOYSA-N 439.512 3.726 0 1 IHAF O=C(CCc1nc(O)c2cccnc2n1)N[C@H]1CC[C@H](c2nnc(-c3ccccc3)o2)CC1 299847921 ZBCTWQCRORRYGT-QAQDUYKDSA-N 444.495 3.556 0 1 IHAF COc1ccc(C2=Nc3nc4ccccn4c3[C@H](O)[C@H](Cc3ccccc3)N2)cc1OC 299864597 MPKXGKQLSFFZCB-FDDCHVKYSA-N 428.492 3.678 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CSCN3C(=O)OC(C)(C)C)[nH]c2c1 587038969 CUIFITYRGNBJBX-INIZCTEOSA-N 440.591 3.576 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C/C1=C\N(C)C)[C@@H](C2)C3=O 587431535 GVJLWRDTSVBKEG-OMANBBHTSA-N 428.529 3.704 0 1 IHAF COc1ccccc1NC(=O)[C@H](N=O)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577811 LXWBCJTVPVDVCI-UCFCWBNQSA-N 448.431 3.895 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587771410 SGZKZDWYNYRKEM-PRWKNARSSA-N 432.293 3.647 0 1 IHAF COc1ccc([C@@H]2CC(=O)C[C@@]3(C2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1 962646092 WEHSUDVUOJSWFA-UPKQVVFYSA-N 449.425 3.925 0 1 IHAF Cc1nn(C[C@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1I 963094993 BWPVMTZFIYAILM-RDTXWAMCSA-N 425.289 3.871 0 1 IHAF COC(=O)c1sc2ncc([C@@H]3N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2c1C 963240770 ZLWXEYNQUPMCBL-OALUTQOASA-N 433.489 3.628 0 1 IHAF C[C@@]1(Nc2ccc(OC(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772580250 PVEBNXINDWQINA-FXAWDEMLSA-N 446.433 3.714 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(=O)C5CC5)CC4)cc3n2)cc1Cl 1857595374 WRRFOIAKVCTFHL-UHFFFAOYSA-N 440.931 3.731 0 1 IHAF CCCCN1CC(=O)N2[C@H]3c4ccc(OC)cc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O 36389053 OFOUXEFRYXRROF-IQMDFIRISA-N 434.536 3.772 0 3 IHAF COc1ccc(CN2CCN(c3ncc(C(=O)NCCc4ccccc4)s3)C2=O)cc1 205215985 JEYKECLZHLUWOS-UHFFFAOYSA-N 436.537 3.566 0 3 IHAF CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 2459268 LARSGGIZLAJRCE-UHFFFAOYSA-N 449.370 3.963 0 1 IHAF CCOC(=O)C(=O)c1cc2cc(Cl)ccc2n1S(=O)(=O)c1cc(Cl)ccc1N 28117285 BXUGCBPBAVURSG-UHFFFAOYSA-N 441.292 3.513 0 1 IHAF Cc1ccc(NC(=O)NCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1 28398218 PQRAOQJKNRHWOI-UHFFFAOYSA-N 428.500 3.999 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@@H](C)NC(C)C)s1 28827378 LBRVZRHWWSHEBP-DYVFJYSZSA-N 438.544 3.946 0 1 IHAF CCn1ccc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)n1 38253868 CKHWLHPHVXMPHI-UHFFFAOYSA-N 427.461 3.925 0 1 IHAF CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O 40874231 FACAOOJHBRIGQV-UHFFFAOYSA-N 447.410 3.854 0 1 IHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1 60326663 WETWCOGJYRYKDB-XZOQPEGZSA-N 445.554 3.635 0 1 IHAF Cc1ccsc1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O 66073905 CVBUCTGSDPYFLF-KRWDZBQOSA-N 426.498 3.682 0 1 IHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95679414 LMGPFIORXPPIGY-YZZKKUAISA-N 445.604 3.641 0 1 IHAF Cc1ccc(CN2CC(=O)N3[C@H](CO)[C@H](c4ccc(-c5ccccc5F)cc4)[C@@H]3C2)cc1 95795329 MTLIKKOEYLZGAR-ZWEKWIFMSA-N 430.523 3.972 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95894019 AQZIKIIOMMPBNH-ZLNRFVROSA-N 434.442 3.594 0 1 IHAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2o1 96282767 MOCWYRGNZNTWAP-UHFFFAOYSA-N 428.416 3.869 0 1 IHAF O=C(Nc1ccc2ncccc2c1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101420995 CDSKVFQQEZQMHN-YWZIVJTLSA-N 437.499 3.592 0 1 IHAF Cc1csc([C@@](C)(O)c2nnc(Nc3ccn(Cc4c(F)cccc4F)n3)s2)n1 103283784 UXRSVTXAGGLLHU-GOSISDBHSA-N 434.497 3.825 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(N3C(=O)OCC3(C)C)c2)nc1 113544473 XNMZCBBYALDDDV-UHFFFAOYSA-N 431.496 3.821 0 1 IHAF Cc1cc(Cn2cc(-c3nc(C(=O)NCc4ccc(C(=O)O)cc4)[nH]c3C)cn2)ccc1F 169703952 VTSRVYFCHOZXAB-UHFFFAOYSA-N 447.470 3.706 0 1 IHAF CC[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1 169706712 QWILCGDCQDPJCZ-INIZCTEOSA-N 443.559 3.816 0 1 IHAF c1ccc([C@@H](CN2CCC(N3CCCCC3)CC2)N2CCN(c3ccccn3)CC2)cc1 198333719 SUKZPDAPKWRDON-AREMUKBSSA-N 433.644 3.895 0 1 IHAF Cn1ccnc1[C@@H](c1ccccc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219314719 KJSXJENPHOQCGX-JOCHJYFZSA-N 443.530 3.510 0 1 IHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccc(C5CC5)cc4)O2)C3=O)cn1 221535494 WEUGMNOWYCIZHY-XUZZJYLKSA-N 444.535 3.596 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@H]3CCOC3)c2n1 224127742 BTQWDXDOIDSBEJ-OAHLLOKOSA-N 431.500 3.626 0 1 IHAF C[C@H]1CC[C@H]2[C@H](C)[C@H]3C[C@H](O)[C@@H]4C(=C3CN2C1)C[C@H]1[C@H]4C[C@@H](O)[C@H]2C[C@H](O)CC[C@@]21C 255196912 ASNJVGVDAGWRBA-OSBKOZAVSA-N 429.645 3.598 0 1 IHAF O=C(OCCF)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C/I)c1)N2 261135907 MBCIBUXZJAIISR-DYHPGFNRSA-N 429.273 3.829 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CCO)cc3[nH]2)C[C@H]2CCCC[C@H]21 586962190 VRNXWXPGJVEGIT-YHYVQYDKSA-N 425.554 3.792 0 1 IHAF COc1cc(-c2nc3cc(I)cnc3[nH]2)nn1-c1ccccc1F 587156306 KMHVAZFTVWDZBB-UHFFFAOYSA-N 435.200 3.563 0 1 IHAF Nc1ccnc2[nH]c([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc12 587201666 AQJPWPGIAOXNHH-IBGZPJMESA-N 445.479 3.641 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587344927 DHCJSMAAHHNDQQ-VAXXYWNWSA-N 426.440 3.951 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723177 WKVZERCHENRWGU-GJEGPGMTSA-N 441.203 3.640 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587763197 XOMHVUQETYMTTJ-ZQWRNJAYSA-N 433.321 3.534 0 1 IHAF O=C(NCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 653913862 GBYAVSVYSJQDNZ-UHFFFAOYSA-N 444.898 3.620 0 1 IHAF CCOC(=O)[C@@H]1[C@H](C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928039 QNCHRKUABCOCMP-XTTSIVGLSA-N 425.481 3.588 0 1 IHAF CCOC(=O)C[C@]1(c2ccc(Cl)cc2Cl)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963470751 MCMMAAJZOXOXLR-HRAATJIYSA-N 438.307 3.803 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1cccc(Cl)c1)[C@H](C)NC(C)(C)CO 963611897 RCSZJCGCLVKPAQ-CCHLGUQTSA-N 432.992 3.884 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(Br)cc1)[C@H]1CCNC1 963635687 NRHSRJQMGIFJGN-DDVAMESESA-N 431.374 3.854 0 1 IHAF O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CCOCC2)cc1 1772606432 GADFZYLJRACWPZ-FPYGCLRLSA-N 429.524 3.764 0 1 IHAF CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)NCc1ccc2c(c1)CCCN2 1857591372 AWMQVWTUQIZVPZ-OAQYLSRUSA-N 438.597 3.930 0 1 IHAF CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)[C@H](c4ccc(F)cc4)C3)cc2)ccn1 1857639537 UZMLCRHWTXNFDA-NRFANRHFSA-N 449.511 3.767 0 1 IHAF Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc12 4762538 KLMMAKNMYZDQAM-HOTGVXAUSA-N 441.553 3.733 0 3 IHAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cccc3ccccc23)C1 4051775 DOYYQVYXABUFLP-ZWSUVBHBSA-N 427.504 3.669 0 1 IHAF Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCCN(C)C4)c3)oc2C)n1 11974961 XYHWPQQSRKASIX-IBGZPJMESA-N 447.539 3.564 0 1 IHAF N=C(N)Nc1cccc(C(=O)Nc2ccccc2S[C@H](CC(=O)O)c2cccnc2)c1 13589277 YHWZOXYVBONVGT-LJQANCHMSA-N 435.509 3.947 0 1 IHAF COc1cc(C(F)(F)F)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1 13860784 GPDJBSXMCKRELI-UHFFFAOYSA-N 449.410 3.709 0 1 IHAF COc1cc([C@@H](OC(=O)c2cc(OC)c3c(c2)OCO3)[C@@H](C)C(C)=O)cc(OC)c1OC 14824186 UMPFZWIPEWEVRH-YUNKPMOVSA-N 446.452 3.573 0 1 IHAF biogenic CCCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5 26160701 LZTLVWCCEHZVHM-IFABYKJXSA-N 425.569 3.554 0 1 IHAF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1 27730725 VWJOIQMPGNLVCM-VQTJNVASSA-N 434.945 3.632 0 1 IHAF CNCc1ccc2c(c1)nc(Cn1c(=O)n(C3CC3)c(=O)c3ccccc31)n2CCC(C)C 28824461 RAKQOOFVYWWABM-UHFFFAOYSA-N 445.567 3.662 0 1 IHAF CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)NCc3ccco3)co2)cc1 82071912 RDVNBVCMKUZSQL-UHFFFAOYSA-N 425.485 3.940 0 1 IHAF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CC3)c(-c3ccccc3)n2)cc1OC 82214638 GMJIJQJQRQSEDI-UHFFFAOYSA-N 446.551 3.980 0 1 IHAF COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1 95593587 XRVJAGGPZDYDCW-UHFFFAOYSA-N 440.592 3.523 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1cccc2oc(=O)[nH]c12 95603485 OJZVEMOQUNYCHV-INIZCTEOSA-N 437.452 3.644 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CC1)CC31CN(Cc2ccc(F)cc2)C1 95867627 FXGRRILVHJOMQO-DEOSSOPVSA-N 449.570 3.839 0 1 IHAF O=C1N(Cc2ccc3c(c2)OCCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173063 SHTZMNFYPOZYOQ-UHFFFAOYSA-N 444.535 3.810 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)C[C@@H]1c2ccccc2N[C@@H]1C3 101378462 NJDLDZREEYFEDV-YFNLNCKISA-N 432.564 3.782 0 1 IHAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)CCNC(C)=O)c2c1C 118828048 PLEXKFLHWRNFAD-NSHDSACASA-N 446.504 3.963 0 1 IHAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CC(CF)(CF)Oc4ccc(F)cc43)cccc21 144400105 HYCXZVJMKDXIRO-MRXNPFEDSA-N 434.418 3.808 0 1 IHAF O=S1(=O)CCC(CNc2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)CC1 144958875 KYMIJNVVYCLDEH-UHFFFAOYSA-N 440.447 3.532 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4[C@@H](c5ccccc5)CN(C)[C@@H]4C)ncc23)ccn1 261093115 DUPRJWSHJOAFTB-LQNXUBFPSA-N 441.539 3.936 0 1 IHAF C[C@@H]1CN(Cc2ccc3nccnc3c2)C[C@@H]1c1nc(O)c2cnn(C3CCCC3)c2n1 504696228 SNCRCEGCQVMUBS-BEFAXECRSA-N 429.528 3.826 0 1 IHAF CN(Cc1nc2cc(F)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929024 PKZQXJQRZRLBNE-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586964833 LZHRUVLWUWGSEK-UHFFFAOYSA-N 437.451 3.918 0 1 IHAF CC(=O)N[C@@H](Cc1nc2ccc(Br)nc2[nH]1)c1ccc(Br)cc1 586985865 SQJRVSMWZYSMMC-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF CCOC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H](OC)C1 587343246 JBRGGHFTLQKVLV-MZKRTTBSSA-N 429.444 3.506 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C1)CC2=O 587482307 ZPOJYNHCLFEWQJ-QMHKHESXSA-N 433.501 3.621 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)N1 587776172 BJNZPRQNFHCBHB-LADRHHBVSA-N 445.288 3.926 0 1 IHAF COc1ccccc1CC(=O)c1nc2c(Br)ncc(Br)c2[nH]1 587929861 NGIZTSQOWJRMQY-UHFFFAOYSA-N 425.080 3.917 0 1 IHAF Cc1nc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)sc1Br 962623220 BGBZDSBFHHHCAY-KCJUWKMLSA-N 437.237 3.801 0 1 IHAF CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)NCCc3c2sc(C)c3C)c1C 963007984 IUVKNLNTBJWESC-HSZRJFAPSA-N 446.569 3.664 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(N1)C(=O)Nc1c(F)ccc(Cl)c12 963183047 SDCPHLVJXXIJBK-BTDLBPIBSA-N 449.187 3.946 0 1 IHAF COC(=O)[C@H]1c2ccc(OCC3CC3)cc2CCN1Cc1ccc([C@H](C)NC(C)=O)cc1 1772586474 UCKDSQBHTXZRQF-SSOJOUAXSA-N 436.552 3.945 0 1 IHAF Cc1cc(-c2cc(-c3cnn(C)c3)cnc2N)ccc1C(=O)N[C@H](CO)c1ccccc1 1772603980 QCKWNCCZMWUDQZ-HSZRJFAPSA-N 427.508 3.503 0 1 IHAF NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(Cl)c1 1772652767 PFMRDPIYQDXESU-UHFFFAOYSA-N 445.852 3.866 0 1 IHAF CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(F)c(F)c2)O3)cc1 61926910 PUGGBSUTQRZINM-DEOSSOPVSA-N 437.446 3.995 0 3 IHAF Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)ccc21 9404061 QHAVDMJGMXDOPO-LSDHQDQOSA-N 449.985 3.809 0 1 IHAF CN(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 28572051 JPGPVRMKNXNWKM-UHFFFAOYSA-N 427.366 3.820 0 1 IHAF COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 29063672 YAQGZXCLYCWIEO-UHFFFAOYSA-N 447.512 3.907 0 1 IHAF COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1 72123170 BKJSIODGIVFGTL-UHFFFAOYSA-N 438.919 3.782 0 1 IHAF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1ccco1 82141777 VUTWBRQCKRLFMP-UHFFFAOYSA-N 432.402 3.522 0 1 IHAF Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1 102923442 LLJUFFHMWHWQJA-KDURUIRLSA-N 432.524 3.997 0 1 IHAF COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccncc2)n1 142971286 DDQFSNGVSUTALS-OXQOHEQNSA-N 443.507 3.799 0 1 IHAF CCOc1cc(-c2cc(C3CCN(C4COC4)CC3)n([C@@H]3CCC(F)(F)C3)n2)cnc1N 146504506 RXNPEEBDBFVTPL-QGZVFWFLSA-N 447.530 3.865 0 1 IHAF CN1CCC(Oc2ccc(Cl)cc2C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CC1 148033906 SWLRMEBJTLFUOE-UHFFFAOYSA-N 432.929 3.823 0 1 IHAF CC1(OC(=O)N2C[C@H]3COC[C@@H](C2)[C@@H]3Oc2ncnc(Nc3ccccc3F)c2F)CC1 148857879 DNNPVQHPNDYMNP-UOIKSKOESA-N 446.454 3.513 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 255265223 SMWGITAKOUTXKQ-WMQZXMCKSA-N 448.644 3.737 0 1 IHAF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2 299875390 CVUANGBMSDDGLA-XJRCDPSYSA-N 441.480 3.822 0 1 IHAF COc1cc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2cc1Cl 587000712 SVPNTZLAVBIKBX-UHFFFAOYSA-N 436.693 3.956 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587806556 JYCJNIXETPAFOO-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF COc1ccc(C[C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962694851 BOFAXGCEWNOKAM-OXJNMPFZSA-N 427.394 3.919 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962697192 LRXFGVGSAKECMN-QRWLVFNGSA-N 443.393 3.733 0 1 IHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2c(F)cccc2Cl)C1 1772580217 NKFOMDNYZSEPSP-LBPRGKRZSA-N 447.898 3.500 0 1 IHAF CCOc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1 1857635975 SSCCJHMYKLNJKB-CYBMUJFWSA-N 441.347 3.905 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356605819 SMWGITAKOUTXKQ-AGNCJLGESA-N 448.644 3.737 0 1 IHAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 789916 HAEQABTUNIPTHQ-FGZHOGPDSA-N 436.483 3.578 0 1 IHAF Cn1c(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc2ccccc21 13589835 SWUUZPCEVKXNTQ-OAQYLSRUSA-N 441.487 3.856 0 1 IHAF CC(=O)Oc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1 13732924 YUEMCZUWZQHRNJ-QHCPKHFHSA-N 442.475 3.574 0 1 IHAF COc1cc([C@@H]2Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3O[C@@H]2CO)ccc1O 14693263 FECLWLKPCOCFKF-GGAORHGYSA-N 448.427 3.753 0 1 IHAF biogenic Cc1c(C(=O)NCCN2CCOCC2)oc2ccc3c(c12)[C@H](O)CC1(CCCCCC1)O3 20413285 BGEQSOPPZHSLPU-GOSISDBHSA-N 442.556 3.712 0 1 IHAF O=C(Cc1ccc(-c2ccccc2)cc1)Nc1n[nH]c2ccc(N3CCCS3(=O)=O)cc12 29041500 ACNJMIYZGUUYIE-UHFFFAOYSA-N 446.532 3.951 0 1 IHAF CC1(C)CC[C@@H](N2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21 40406516 WKHQHQNKNHJSFM-XMMPIXPASA-N 433.596 3.932 0 1 IHAF CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CN)cc6)ccc45)nc23)CC1 40901111 SAKBODKHQMFEKY-UHFFFAOYSA-N 437.551 3.984 0 1 IHAF Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCNCC2)C(=O)N3)oc2ccccc12 45324747 SBALHPKLSNFVNC-BQYQJAHWSA-N 444.535 3.672 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC)[C@@H](C)CO2 95688380 COGTYPOCQQQYGQ-NPPFBWRTSA-N 433.593 3.641 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95893895 MGLUOCICCQYXLO-SONWIMMPSA-N 445.494 3.776 0 1 IHAF CC(=O)c1cccc(NC(=O)NC2CCN(CC3=C[C@@H]4CCC[C@@H](C3)N4C(C)=O)CC2)c1 101157249 HUCOTUJSXRZDGC-ZEQRLZLVSA-N 438.572 3.575 0 1 IHAF C/C=C/c1cn2c(-c3ccc(C(=O)NC4CC4)c(F)c3)cnc2c(NCc2ccnn2C)n1 169230774 UGMYYWDEQWSMPN-ONEGZZNKSA-N 445.502 3.806 0 1 IHAF COc1c(F)cccc1[C@H]1CCc2cc(Oc3ncc(C(=O)NCCO)s3)ccc2O1 169710773 DLQIYAUYZYCFFY-GOSISDBHSA-N 444.484 3.872 0 1 IHAF CCCCN(CCCC)C(=O)N1CCn2c(c(O)n([C@H]3C[C@@H]3c3ccccc3)c2=O)C1 169724943 XMHAUDDYNBDROP-UXHICEINSA-N 426.561 3.922 0 1 IHAF CC(C)N1C(=O)[C@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC(F)F)CC1 201222617 KVINGKFWXAVUAO-FSEIRDBJSA-N 447.526 3.960 0 1 IHAF NCC[C@@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 207259857 VHNDENLQTFRWOM-GOSISDBHSA-N 429.442 3.967 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)c1ccccc1 261158772 QKNACGZYHIMKOB-AQYVVDRMSA-N 435.568 3.916 0 1 IHAF COc1ccc(-c2oc(-c3ccccc3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299831011 HXTDNJONBKJCMP-WGSAOQKQSA-N 442.537 3.907 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(OC)nccc5[nH]4)[nH]c23)cc1 586953353 MRBCZODGFJZQDD-UHFFFAOYSA-N 449.492 3.924 0 1 IHAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c(O)nc(O)nc4[nH]3)cs2)cc1 587014063 IBQLTDVXGQBRIT-UHFFFAOYSA-N 440.485 3.825 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 587121071 QIQCUDVNAULBKS-UHFFFAOYSA-N 445.323 3.885 0 1 IHAF C[C@@]1(c2ccc(C[C@H](N)C(=O)O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341604 ZDNCYJLKJVEQEU-XTJBDQBJSA-N 435.451 3.760 0 1 IHAF C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1 653831410 UVBPYXAIIWIQBK-GOSISDBHSA-N 443.507 3.671 0 1 IHAF COc1cccc([C@@H]2Oc3c(ccc(OC)c3OC)[C@]3(NCCc4ccc(O)cc43)C2=O)c1 963339969 DCJYBXJOPXDUEH-BKMJKUGQSA-N 447.487 3.510 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccnc2)C4)c1 1772634440 BILZCYGLJAWJQE-SFHVURJKSA-N 432.549 3.557 0 1 IHAF COCCNC(=O)c1c(C(C)(C)C)noc1-c1cc(OC)c(OC)cc1Br 2483849 RWGCYHQHQUZPIT-UHFFFAOYSA-N 441.322 3.795 0 1 IHAF C[C@@H](CN(C)C)NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049000 JPIVYHQXIDSWJP-VIZZQPHQSA-N 448.336 3.746 0 1 IHAF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4055155 INAKJWVVLPRSML-IRLDBZIGSA-N 429.948 3.898 0 1 IHAF COCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3ccc(OC)cc3)nc21 4238247 ULCSMRRYGCVUOV-UHFFFAOYSA-N 438.871 3.954 0 1 IHAF Cc1ccc2c(c1)N(C(=O)N1CCC(C(=O)NCc3ccccc3F)CC1)C[C@@H](C)O2 6842329 OEWRVGDLUGJXGM-QGZVFWFLSA-N 425.504 3.870 0 1 IHAF COc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 13452485 KTOKSMAKXHBMJM-UHFFFAOYSA-N 436.531 3.983 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4ccc(F)cc4)c32)cc1 38143471 LYCLDSKJRXLNOO-UHFFFAOYSA-N 426.469 3.838 0 1 IHAF O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1 101396338 XFDJCAOJNOATOO-KCPYNUOSSA-N 444.575 3.792 0 1 IHAF O=C(O)CC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(O)c1)C2)CC1CCCCC1 117289766 FVZOHPCTCALDNC-KOUNCHBCSA-N 428.573 3.986 0 1 IHAF CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 169689728 URUDGDDQSSVEET-XOSAIJSUSA-N 447.484 3.856 0 1 IHAF CC(C)(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3cccs3)cc2)[C@@H]1c1cccc[n+]1[O-] 169695060 USYMWIOXJSMHKD-WOJBJXKFSA-N 434.517 3.937 0 1 IHAF CCC(C)(C)C(=O)O[C@@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@H]21 504045424 WJKSTNFUSXHVRJ-IMMCHBHWSA-N 434.573 3.701 0 1 IHAF biogenic Brc1cncc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586968611 BEYGYAJIBSMQAJ-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnc(Cl)[nH]c-4n3)ccc2s1 587035339 SHCWJAOGLREMHI-UHFFFAOYSA-N 445.888 3.505 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCOCC3)ccc2N)N1 587771871 GMYDXCFKLFVPRK-YEJXKQKISA-N 434.353 3.805 0 1 IHAF CN1CCN(c2ccc(-n3c(O)cc(-c4ccc(N)cc4)c3O)cc2Br)CC1 587936650 LXOBLBCQIHFTFD-UHFFFAOYSA-N 443.345 3.652 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(CC[C@@H]3C[C@H]1CCC3=O)N(C(=O)c1ccccc1N)CC2 963147995 YLMNVOUYDAVGCV-KABRZNFWSA-N 434.536 3.959 0 1 IHAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(F)c3)nn21 1772610229 MBEOEBMVYLOVFQ-QGZVFWFLSA-N 439.878 3.971 0 1 IHAF Cc1cnc(C(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)cn1 1857747959 FSPLJANQHQTBIA-UHFFFAOYSA-N 445.310 3.637 0 1 IHAF Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(N3CCCC3)ccc2n1 1857767118 ZLFSSISRGGLLRC-UHFFFAOYSA-N 435.347 3.737 0 1 IHAF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)c2O 2356553482 BTLXHAVSFCDQMB-SSLJJVSCSA-N 432.557 3.658 0 1 IHAF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4053662 CUZFFJJUVSFTGN-AKFKNWHVSA-N 427.504 3.717 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCCOC 4152861 YRAMXMCIRUOPJM-JTHBVZDNSA-N 426.513 3.729 0 1 IHAF CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC 13794931 NPQCPPKOPUBFSR-UHFFFAOYSA-N 449.353 3.925 0 1 IHAF COc1ccc2nccc(-n3cc4c(n3)CCN(Cc3ccc5c(c3)OCCO5)C4)c2c1 28703188 WVHKRAZORLZPRX-UHFFFAOYSA-N 428.492 3.759 0 1 IHAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc([C@H](CC)OC(C)=O)c3c1O)C[C@H](C(C)(C)O)O2 38733478 VBJCSMQHVABALD-KNXALSJPSA-N 446.496 3.816 0 1 IHAF biogenic O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2ncc[nH]2)CC1 40943142 CHOPRGUGIIYHMM-UHFFFAOYSA-N 431.945 3.786 0 1 IHAF Cc1ccc(OCCCCN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 49114416 JRVRAPFQNSIBJC-HSZRJFAPSA-N 430.499 3.544 0 1 IHAF CC1(C)C(=O)N(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c21 84602210 WTQGKPCUKPVRSK-UHFFFAOYSA-N 449.580 3.801 0 1 IHAF CN1c2ccc(-c3cccc(F)c3)cc2[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95878632 GPKOVPMMPCOHRN-YMVVMYQSSA-N 431.511 3.831 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)C[C@@H]3N4)cc2)c1 100108645 SRCIAGAERCUWJC-ZUQZZMKOSA-N 439.559 3.564 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(F)c(F)c1 142048787 ULJRYBNDRRRMBJ-XUZZJYLKSA-N 448.579 3.827 0 1 IHAF CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)[C@H]4CCCCN4)CC3)ccc12 150243947 TVRNKHLXGWCGRZ-OAQYLSRUSA-N 435.597 3.538 0 1 IHAF COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@@H](C2)[C@]1(O)C[C@@H]1c2ccccc2N[C@H]1C3 261142864 NJDLDZREEYFEDV-OLOVKGPDSA-N 432.564 3.782 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C(=O)O)cc4[nH]3)CC2)cc1 586955563 QVWKMSJQANYACZ-UHFFFAOYSA-N 427.526 3.953 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(N)c(N)cc3[nH]2)CC1 587091183 HEYPOOMNRNCSQY-UHFFFAOYSA-N 429.443 3.532 0 1 IHAF Fc1cnc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c12 587118473 NDBPJZOQACIOBJ-UHFFFAOYSA-N 431.147 3.778 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587239331 JKJKYNXIAAVWLF-IATAILRESA-N 433.480 3.955 0 1 IHAF CCO/C=C(/C(=O)OCC)[C@]1(C(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558644 XTNKEFXUCMXSBH-ZIFJVBOBSA-N 434.391 3.841 0 1 IHAF CCOC(=O)Cc1[nH]c2cc(Cl)c(F)cc2c1OCCN1C(=O)c2ccccc2C1=O 587631654 GDBGJMFTCLZEPD-UHFFFAOYSA-N 444.846 3.741 0 1 IHAF COc1ccc(C(N)=O)cc1-c1nn([C@@H](C)c2ccc(Cl)cc2)c(=O)c2c(C)noc12 1772641021 OXKWRVZTYJGUFL-LBPRGKRZSA-N 438.871 3.730 0 1 IHAF C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(C(=O)O)cc2)n1 1857535722 QYDZWEQXQBHPRJ-INIZCTEOSA-N 428.448 3.742 0 1 IHAF CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2cc3cc(OC)c(OC)cc3oc2=O)cc1 1857759891 GBXCIWWDSVAPDB-UHFFFAOYSA-N 440.448 3.762 0 1 IHAF COc1ccc2nc3n(c(=O)c2c1)-c1ccc(Cl)cc1C(=O)N[C@H]3Cc1ccc(O)cc1 61931313 UGZGKJWKLKJHRX-FQEVSTJZSA-N 447.878 3.781 0 3 IHAF CC(C)(C)OC(=O)NCCc1ccccc1/C=C/S(=O)(=O)NCc1ccc(F)cc1 96019104 OYLRQCFLFGPULZ-FYWRMAATSA-N 434.533 3.983 0 3 IHAF COc1cc2c(cc1F)-c1c(c(C(F)F)nn1-c1ccc(S(N)(=O)=O)cc1)SC2 839570 SXDDZTZBQZLAJJ-UHFFFAOYSA-N 441.456 3.878 0 1 IHAF CCCOc1ccc([C@@H]2CN3C(=O)CNC(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2127343 SYJPTZGNDKNRFC-HFJWLAOPSA-N 447.535 3.675 0 1 IHAF biogenic COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N(C)C)cc1OC 4053659 UWYUTIDWRQAFBU-HKUYNNGSSA-N 433.302 3.646 0 1 IHAF COc1cc2c(Nc3cccc4cc[nH]c34)ncnc2cc1OCCCN1CCOCC1 27994660 WSCNRBSYBHOKKX-UHFFFAOYSA-N 433.512 3.964 0 1 IHAF Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 28952318 FGRRCUIJVNCQQG-NRFANRHFSA-N 449.517 3.983 0 1 IHAF COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)O)n4)c3n2)cc(OC)c1OC 36348791 IXUQRSPUDDOQPA-UHFFFAOYSA-N 449.467 3.602 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 43066086 COOZCFOSTIFBTB-FYYLOGMGSA-N 444.915 3.642 0 1 IHAF CNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1 45335958 WARHZMCNVITGFR-UHFFFAOYSA-N 432.406 3.611 0 1 IHAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3F)c3ccccc23)no1 71319041 AYEMFUUAKXKLKN-UHFFFAOYSA-N 427.457 3.538 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)N4CCCCC4)C3)cs2)c1 82081397 TVEFEQBNIKSAKW-MRXNPFEDSA-N 443.569 3.692 0 1 IHAF CCCCOC(=O)COC(=O)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082784 ULCCLZYMCSOYHF-SFHVURJKSA-N 433.530 3.528 0 1 IHAF O=C(O)C(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1C(=O)c1ccccc1 84618563 KEBDEAGZQJYBJC-UHFFFAOYSA-N 428.400 3.939 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1 100286748 RXSZVATZOHGMCK-QZTJIDSGSA-N 427.913 3.640 0 1 IHAF Cc1ccc(NC(=O)[C@H]2CN(C)CCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144683525 FMYZYMZLTNSQMW-HSZRJFAPSA-N 444.535 3.828 0 1 IHAF Cc1ccc(-c2noc(C3CC4(C3)OCCO4)n2)cc1NC(=O)c1cnc2ccccn12 206105790 JUFRLPQXDIXLQH-UHFFFAOYSA-N 431.452 3.566 0 1 IHAF CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)cn2cnnc12)C(=O)C1CC1 299829735 VEMLDKOVZZMSFA-UHFFFAOYSA-N 446.429 3.801 0 1 IHAF COC(=O)c1ccc(Nc2cccc3c2N(S(=O)(=O)c2ccc(OC)cc2)CC3)cc1 299831893 OSTJYTCDOAZPQL-UHFFFAOYSA-N 438.505 3.977 0 1 IHAF Brc1ccc2c(cnn2CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587001072 CHYXAUWRUPIZTI-UHFFFAOYSA-N 440.345 3.750 0 1 IHAF Brc1cnc2[nH]c(-c3ccc4ncc(I)n4c3)nc2c1 587186052 FMUZKHFYIPGFDI-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF COc1cc(N2CCOCC2)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584769 AXBLIJKWTOLWMF-WIOPSUGQSA-N 433.460 3.940 0 1 IHAF COC(=O)c1c(CCNC(=O)OC(C)(C)C)[nH]c2c1c(Br)cc1n[nH]cc12 587623627 YGPBVZKQTUWTJK-UHFFFAOYSA-N 437.294 3.661 0 1 IHAF O=C1C[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CN1Cc1ccco1 587657022 QICOIIZKCJOTHH-HNNXBMFYSA-N 449.413 3.624 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc([C@@H]4C[C@@H]4C(=O)OC)cc3)nc2c1 587783976 CCTOVYVNSHWRBW-ROUUACIJSA-N 427.526 3.537 0 1 IHAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)O)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962960 IAERHNBHVKUFPQ-YWZLYKJASA-N 426.847 3.923 0 1 IHAF CC(C)c1cccc2c1NC(=O)[C@@]21c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963148841 OSQGIMRCKGDBBM-NYHFZMIOSA-N 443.525 3.709 0 1 IHAF COc1cccc([C@@H]2Oc3c(ccc(OC)c3OC)[C@@]3(NCCc4ccc(O)cc43)C2=O)c1 963339977 DCJYBXJOPXDUEH-NVQXNPDNSA-N 447.487 3.510 0 1 IHAF CCCCOc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1 963487186 CDAQKCLURSPSHX-GBXCKJPGSA-N 427.497 3.587 0 1 IHAF Cc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cn(C)c1=O 1772613971 NQWDTCKZEHMRSL-UHFFFAOYSA-N 427.552 3.511 0 1 IHAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 61920952 PINQSSREANUVLF-IBGZPJMESA-N 443.613 3.856 0 3 IHAF COc1ccnc(C[S@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c1OC 13452038 AKVTWJCUGUZDRQ-GDLZYMKVSA-N 433.383 3.520 0 1 IHAF O=S(=O)(c1ccc(Br)s1)n1cc(C[C@@H]2CCCN2)c2ccccc21 28524815 YESLNFAMQRLTJX-ZDUSSCGKSA-N 425.373 3.997 0 1 IHAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN)CC2)[C@H](c2ccc(Cl)cc2)C1 28959630 ZAMJOUGYZXXDBD-XZOQPEGZSA-N 441.019 3.571 0 1 IHAF NCCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1 45373973 RURWKISHIOLFSG-UHFFFAOYSA-N 425.512 3.655 0 1 IHAF COc1nc(Cc2cccc(Cl)c2F)cc2c(=O)c(C(=O)O)cn([C@H](CO)C(C)C)c12 66156534 NLZGYEQSWILECH-QGZVFWFLSA-N 448.878 3.676 0 1 IHAF CCOC(=O)NC(=S)Nc1sc2c(c1C(=O)OCC)CCN(Cc1ccccc1)C2 68572035 FQCJXEXBWIGQHD-UHFFFAOYSA-N 447.582 3.926 0 1 IHAF biogenic COc1cc(-c2c(CO)c(CO)c3n2Cc2c(c4ccccc4n2C)C3)cc(OC)c1OC 95590553 LCEZRANYURJJQL-UHFFFAOYSA-N 448.519 3.610 0 1 IHAF CC(C)NC(=O)N1[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3)c3ccccc3[C@@H]2[C@@H]1CO 95893824 IXQGSULPPDHCMH-AABGKKOBSA-N 428.920 3.639 0 1 IHAF COCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1 147478903 DWSYTCKNFKCXFW-AWEZNQCLSA-N 425.407 3.752 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 169346386 ZPTFWAOJOHQVHT-NMMYMHLASA-N 447.560 3.806 0 1 IHAF CC1=Nc2ccnn2[C@H](c2cccc(C)c2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1 169720863 WYTXCBFPXWWJMB-DNQXCXABSA-N 431.515 3.991 0 1 IHAF COc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)cn1 204767736 UUJNDOLXMBMKNM-UHFFFAOYSA-N 425.452 3.546 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ncco4)c3)cc2Cl)CS1(=O)=O 219661374 AQBYGTNMCAHIJI-SFHVURJKSA-N 436.946 3.529 0 1 IHAF Cc1nc(-c2cnc(N)nc2C(F)(F)F)cc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n1 221282081 SCNGBROGDYZMQT-OAHLLOKOSA-N 442.445 3.863 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]12C 255200908 BSUPFYRQXCQGLJ-WMAANUOUSA-N 446.628 3.656 0 1 IHAF COc1cc2nc(Sc3sc(N)nc3C)n(Cc3ccccc3)c(=O)c2cc1OC 299825486 CONLHFXGAHPKOT-UHFFFAOYSA-N 440.550 3.960 0 1 IHAF COc1ccc(S(=O)(=O)N(C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 299829848 MOUMRPSTUCNPIR-UHFFFAOYSA-N 443.365 3.833 0 1 IHAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 299874687 BUQODQCLTTYGOJ-CVCGSLCWSA-N 445.487 3.859 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 586945505 HLMGIEOBMMMDNR-UHFFFAOYSA-N 428.417 3.777 0 1 IHAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4nc(N)ncc4[nH]3)cc2)c(C)c1C 586950977 PCLDQWPQQHVWPT-UHFFFAOYSA-N 436.541 3.945 0 1 IHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(Cl)c(Br)cnc2[nH]1 587194219 OJKZLJUMMRPXOS-JTQLQIEISA-N 432.750 3.891 0 1 IHAF C/C=C/C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575442 BLRUFGAITAFMTF-PDIOEITNSA-N 435.476 3.648 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762117 XFVGHYWPBPUZOW-LRTDBIEQSA-N 444.304 3.831 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccn2)([C@@H](O)c2ccccn2)N1 587773344 QSMCLEPYYXXBSL-HBUDHLSFSA-N 428.305 3.890 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CC(=O)N(c2ccccc2)C1 587869824 OWDXBEBUTLCJQF-AWEZNQCLSA-N 430.386 3.666 0 1 IHAF O=C(NCCCCN1CCN(c2cccc3nc(O)[nH]c23)CC1)c1ccc2ccccc2c1 653701018 DCZHKWLSZWKCQB-UHFFFAOYSA-N 443.551 3.754 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(OCCN3CCCCC3)cc2)N1 963228753 IVUOZYFXXGEIFP-JWQCQUIFSA-N 431.536 3.788 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(NCCCOc3ccc(C(F)(F)F)cc3)n2)c1 1772651447 OXWLLYVFULWXAV-UHFFFAOYSA-N 446.433 3.875 0 1 IHAF CSc1ccc(Oc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857542367 RNDNSBIBJCVLJO-CYBMUJFWSA-N 433.541 3.908 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@@H]2[C@H]1C 2356313496 BZEFESROWBFQRN-JUVYJOOESA-N 435.008 3.920 0 1 IHAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC(=O)[C@@H]1[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]12 2356696275 RUABDWHGFBIFOR-GLRTUANGSA-N 433.589 3.638 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 770473 SAEMMZLCFRKKHF-OZWPHOJSSA-N 439.556 3.642 0 1 IHAF Cc1oc(-c2ccccc2Cl)nc1CS(=O)(=O)CC(=O)NCc1ccc(F)cc1 8604044 WKSNVZGAQCZSLN-UHFFFAOYSA-N 436.892 3.674 0 1 IHAF C[S@@](=O)c1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 13782344 DNCAKXFLZHRVPT-NDEPHWFRSA-N 440.396 3.768 0 1 IHAF CN(C)CCNCc1ccc(-c2cccc(-c3ccc(CNCCN(C)C)cc3)n2)cc1 22922382 RJAWNQMCHZONCL-UHFFFAOYSA-N 431.628 3.718 0 1 IHAF COc1cc(CC(=O)NC[C@H](/C=C/C(=O)OC(C)(C)C)Cc2ccccc2)ccc1O 26741588 HJWPVAOLURVQRK-VSFZPWCASA-N 425.525 3.816 0 1 IHAF COc1ccc(-c2nc(CCc3nccn3C)nc3cc(OC)c(OC)cc23)cc1OC 27559763 FPXIEGYHHITWFD-UHFFFAOYSA-N 434.496 3.850 0 1 IHAF COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1N1CCNCC1 27642286 GMRIJJMGOGNEBK-UHFFFAOYSA-N 449.882 3.578 0 1 IHAF O=S(=O)(Nc1cccc(OCCCN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1 40393857 SCJRRJZTONQIAY-UHFFFAOYSA-N 444.475 3.607 0 1 IHAF Nc1nc(CCc2ccccc2)cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)n1 40846564 HBLBHWCBCDNYRW-UHFFFAOYSA-N 430.508 3.593 0 1 IHAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(F)n3)n2)oc1C 45260308 HJEVDCUQMMEGGL-UHFFFAOYSA-N 429.521 3.962 0 1 IHAF O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1 64511941 BDPGEMALELUGPJ-UHFFFAOYSA-N 449.517 3.638 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cccc(C)c1 82145291 QVLZGYDLJNFLLO-UHFFFAOYSA-N 434.540 3.882 0 1 IHAF CCc1cnc(-c2cnc(N3CCOCC3)nc2-c2cc(OC)c(OC)c(OC)c2)s1 82167032 SXFZCYWZNLBXAJ-UHFFFAOYSA-N 442.541 3.692 0 1 IHAF COc1ccccc1C[C@@H](CN1CCC2(CC1)OCCc1ccsc12)C(=O)N(C)C 84687312 TXGNMJQHEWURGN-FQEVSTJZSA-N 428.598 3.568 0 1 IHAF Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 95561636 CYAJYYTXFRNRLB-UHFFFAOYSA-N 430.430 3.898 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2cc(-c3cnn(C)c3)ccc2cn1 207757740 RCJYMSGCQHWXHQ-UHFFFAOYSA-N 443.507 3.858 0 1 IHAF COc1nc(-c2cnn(C)c2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224123265 NECRZXCVPZTZID-UHFFFAOYSA-N 448.531 3.718 0 1 IHAF NS(=O)(=O)c1cccc2nc(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)[nH]c12 587020660 DOQDQKFSKJHYJC-UHFFFAOYSA-N 448.533 4.139 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c2c1 587081243 LSPZQAREWNALNB-UHFFFAOYSA-N 434.949 3.895 0 1 IHAF Cn1nc(C(F)(F)F)cc1-c1nc2c(Br)cnc(Br)c2[nH]1 587119153 ZATXYTVMJAJSRT-UHFFFAOYSA-N 425.006 3.902 0 1 IHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587229787 CBFDVCCJZBXWJC-UHFFFAOYSA-N 434.418 3.529 0 1 IHAF Nc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(N2CCCC2)n1 587551108 DDFOHGPTCHTMRC-BEFAXECRSA-N 438.871 3.721 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)/C=C/C(=O)O)cc2)N1 587745654 WZIAMTKPLFCQIT-UAHAWSEBSA-N 447.304 3.965 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(COc2ccccc2OCC(=O)O)N1 587789519 CKYBUYRNSHXZPS-YUNKPMOVSA-N 438.293 3.880 0 1 IHAF O=C1c2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C(=O)N1c1cccnc1 653851608 CYTCBYNLWKLCAZ-UHFFFAOYSA-N 447.394 3.702 0 1 IHAF CCOC(=O)C[C@@]1(C(=O)OCC)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961750954 QKSMBGBIUSDYTP-DEOSSOPVSA-N 446.544 3.550 0 1 IHAF CCN1C(=O)[C@H](c2cc(O)n[nH]2)[C@@]2(c3cc(OC)ccc3CCN2C(C)C)c2ccccc21 962096530 YLKCQENBIKUSST-AHWVRZQESA-N 446.551 3.784 0 1 IHAF CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CO)c3)cc2NC(=N)C1 1772574663 JJAZAMYNYOATAB-UHFFFAOYSA-N 435.528 3.651 0 1 IHAF Ic1ccc(-c2nn(-c3ccccc3)cc2Cn2cncn2)cc1 1772632888 PNEQYNJMTUSQSI-UHFFFAOYSA-N 427.249 3.784 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@H](C[C@H]1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2 1772647331 ZPTWYAMVKNUYLG-YLJYHZDGSA-N 432.520 3.772 0 1 IHAF COc1ccc(CCNC(=O)Nc2nc([C@H](N)Cc3ccccc3)cs2)cc1OC 61927020 CCBWHEHUDBRFKO-QGZVFWFLSA-N 426.542 3.767 0 3 IHAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1 3820986 LSUKEPRJYBPAES-IBGZPJMESA-N 434.471 3.833 0 1 IHAF O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCn1ccnc1 13730378 NTOVDNVGWCTIPQ-MRXNPFEDSA-N 427.954 3.556 0 1 IHAF COc1cc(-c2c3c(nc4cc(OC)c(OC)c(OC)c24)COC3=O)cc(OC)c1OC 26844723 KWMMXSRDQHMNMH-UHFFFAOYSA-N 441.436 3.624 0 1 IHAF NS(=O)(=O)c1ccc(CNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1 28470229 DIEREUFRRRBJAM-UHFFFAOYSA-N 449.492 3.716 0 1 IHAF CCN(CC)c1cc(OC)c(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1Cl 29211151 HGYKDYRWKCTKGW-IBGZPJMESA-N 445.991 3.826 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1ccc(Cl)cc1)CC2 29251517 VCSSCFVOIAGFHP-UHFFFAOYSA-N 430.976 3.849 0 1 IHAF CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc21 70463293 DFQAJLQXPSPNJE-UHFFFAOYSA-N 430.512 3.539 0 1 IHAF in-vitro CCCCCCOc1ccc(-c2nc(C(=O)NCC(=O)OCC(C)(C)N(C)C)co2)cc1 82072247 LVKAWKDQNVCVQY-UHFFFAOYSA-N 445.560 3.914 0 1 IHAF COc1ccc(CC(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114349150 CQWDYSWFCLLWSI-UHFFFAOYSA-N 441.491 3.531 0 1 IHAF N[C@@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706703 DZQRWPVATWCVPF-OAHLLOKOSA-N 429.532 3.556 0 1 IHAF COc1cc(C(=O)c2ccn(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC 299825173 DBVZOFNRTQAJBA-UHFFFAOYSA-N 427.453 3.760 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@@H]3[C@@H]2c2ccccc2Cl)cc1 299861967 IXKTZYSXGKMTDA-AVRDEDQJSA-N 439.924 3.962 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 586935995 KZWNZLUZZRPWQS-INIZCTEOSA-N 445.545 3.660 0 1 IHAF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587070055 PKQMFPWCIPNNNG-AWEZNQCLSA-N 447.944 3.614 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2c1 587175777 VVIXJISTGTZEOQ-QGZVFWFLSA-N 429.521 3.504 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCN(C(=O)OCc3ccccc3)C/C1=C/N(C)C)O2 587397256 YWHXOTASOSRDDI-MXDSONSJSA-N 435.524 3.769 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)c(Cl)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587423255 ULTUHGJLMNICBK-ASSNKEHSSA-N 435.259 3.777 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587515850 WGNZUADAQHJZAJ-DYESRHJHSA-N 442.556 3.663 0 1 IHAF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(NOCC(=O)O)=CC[C@]4(C)[C@H]3CC[C@@]21C 957684370 WDRYDEBAPLSKFU-IHKKISOYSA-N 445.556 3.940 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H]([C@@]2(c3ccc(F)cc3)CCOC2)N1 962718066 YIUPWPHAEDAXCX-BJLQDIEVSA-N 427.369 3.982 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccc(OCCn3ccnc3)cc2)N1 962974809 WWNMHLNHTNWXFK-PXNSSMCTSA-N 433.842 3.582 0 1 IHAF CC[C@]1(CC(=O)c2cccnc2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963137861 GTVDHHHDMTXSCM-VFNWGFHPSA-N 431.514 3.663 0 1 IHAF O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(F)cc1 1857540177 NJTXUIMWMGWMIE-UHFFFAOYSA-N 432.904 3.888 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@@H](N)CN)nc12 1857555116 XWLIALNWKDACKS-KRWDZBQOSA-N 448.600 3.529 0 1 IHAF CC1=CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1 1857596233 BGSPUEOKDURDLR-NYDSKATKSA-N 431.540 3.666 0 1 IHAF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C)C[C@@]3(c4ccoc4)OC[C@]14[C@]1(C)C[C@@H]1[C@H](OC(C)=O)C[C@@]24O3 2356501740 LSJYCAIKQIVBMC-QBPUBROPSA-N 444.524 3.948 0 1 IHAF CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@H](CC[C@]34C[C@]13C(=O)O[C@H]4c1ccoc1)O2 2356728125 ZLKNSNBMQLJCPU-VOQZQDLPSA-N 440.492 3.836 0 1 IHAF CCCC[C@@H](CNC)NC[C@H](Cc1ccc(O)cc1)NCCc1ccc(OCC)cc1 22938876 UKJJBOIZPUYFDB-ZEQRLZLVSA-N 427.633 3.902 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCOC)cc1 4152894 ABEILVJQWVIPDX-FYYLOGMGSA-N 426.513 3.729 0 1 IHAF COCCn1c(=O)c(-c2cn(C)c3ccccc23)nc2cnc(OCc3ccccc3)nc21 4239062 NGMGPFHBDYUGCW-UHFFFAOYSA-N 441.491 3.571 0 1 IHAF COc1ccc(C(=O)c2ccc3c(-c4ccc(OC(C(=O)O)C(=O)O)cc4)nocc2-3)cc1 28567697 OPHJTCSARMLYPO-UHFFFAOYSA-N 447.399 3.603 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C[C@H]31 28771299 WSWGAWAOUISRKA-YORQRNKESA-N 440.975 3.570 0 1 IHAF CC(C)c1nc(-c2sc(Br)c(Br)c2OCC(=O)O)no1 28886993 YQNMROSIJKMNIN-UHFFFAOYSA-N 426.086 3.910 0 1 IHAF CCCc1c(OCCCOc2cccc(NC(=O)C(=O)OCC)c2)ccc(C(C)=O)c1O 40466364 AOJWCQSFMLOKJL-UHFFFAOYSA-N 443.496 3.897 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cn[nH]c4)cc23)c1F 113518399 MPBADXYYEQZJGR-UHFFFAOYSA-N 445.451 3.614 0 1 IHAF COc1ccc([C@H]2C[C@@H]2COc2nc3cccnc3cc2[C@@H]2CCCN(C(C)=O)C2)nc1 149499730 KDJBOXFYCVDLKX-GGPKGHCWSA-N 432.524 3.942 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)c3ccccc3)CC2)nc1)N1Cc2ccncc2C1 166056320 BHNUAGUGBQKFQX-UHFFFAOYSA-N 425.492 3.954 0 1 IHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)N[C@@H](c4ccccc4)C4CC4)cc23)c1 166797671 QCLYLXUASIKTNV-QFIPXVFZSA-N 446.532 3.758 0 1 IHAF C[C@@H](O)c1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)cn3)c2)cc1 169311749 QQXDJGCKZRFDJI-CQSZACIVSA-N 445.928 3.866 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362463 LLYKFTJDMLXUDK-PLDGYBJXSA-N 433.548 3.542 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N[C@H](c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169688206 LZWHVDIVHJSYTE-OTWHNJEPSA-N 439.493 3.825 0 1 IHAF O=C(OC[C@@H]1O[C@H](c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1O)c1ccccc1 238760386 QUAGRSUQVIEFQA-UVEVZDPXSA-N 448.471 3.544 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@]13C 238761482 NSNFAJGODRMRTH-NEKOISLOSA-N 432.557 3.621 0 1 IHAF CC(=O)c1ccc([C@@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@H]2O4)cc1 253989056 JBHNBBAICUHQSU-DXBBTUNJSA-N 431.941 3.772 0 1 IHAF Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1 474610065 ZRIJWVHRWKQLIG-UHFFFAOYSA-N 425.492 3.935 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C(=O)c1ccc3ncnn3c1)(c1cccc(C)n1)CC2=O 587485224 QOOUQYQBUXATOX-RUZDIDTESA-N 442.475 3.834 0 1 IHAF O=C1C[C@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)Oc2c1ccc1c2CCCC1 587514123 MBQDUMGCXWPZRV-XMMPIXPASA-N 435.520 3.634 0 1 IHAF C/C=C(\NOCC)[C@@H]1C(=O)C[C@H](c2c(C)cc(C)cc2C)c2cc3c(O)nc(O)nc3nc21 587556562 XNOCIDNGYDQHIM-FPJSVWAXSA-N 448.523 3.994 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773577 ZSPGMOSRBDRJKC-OCKUYBSPSA-N 445.332 3.938 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587807389 NFXIKSCOSIWQRT-SBKAZYGRSA-N 438.293 3.856 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587848382 IFNQMOLBQCETQM-CWTRNNRKSA-N 426.351 3.931 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S(C)(=O)=O 587850591 QMQKAIPKHQAMJO-WYRIXSBYSA-N 442.350 3.798 0 1 IHAF CS(=O)(=O)c1ccc([C@H]2NCCc3cccc(-c4ccccc4)c32)c(N2CCOCC2)c1 962671424 SANHZAUZMBNPDP-AREMUKBSSA-N 448.588 3.829 0 1 IHAF Cc1nn(C)c(C)c1[C@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962975000 MAXVSCXLIBJMOG-VGSWGCGISA-N 431.870 3.859 0 1 IHAF CCC[C@]1(c2c[nH]c(C(=O)NCc3ccc(F)cc3)c2)NCCc2c(C(=O)O)cccc21 963128519 BEBLAHAWFMTFLK-RUZDIDTESA-N 435.499 3.971 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1ncc3ccccn13)N(C(=O)c1ccccc1N)CC2 963158998 OSRMOHKWINBQNT-JOCHJYFZSA-N 428.492 3.722 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(Cl)c2)C[C@H]1c1ccccc1 1772578297 VOXOWWZJARHHDF-NRFANRHFSA-N 432.973 3.555 0 1 IHAF O=C(O)c1ccc2ccc(/C=C/c3cn4nc(Cl)cc(N5CCOCC5)c4n3)nc2c1 1772647760 LWSZZGUFCIJRIX-AATRIKPKSA-N 435.871 3.636 0 1 IHAF COc1cc(OC)c(OC)cc1CCCNC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857555237 ORYKPHNPDZWEDY-MDZDMXLPSA-N 445.512 3.500 0 1 IHAF CC1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nncn34)cc2)CC1 1857561062 OGPQQRCUYLHYPN-UHFFFAOYSA-N 444.543 3.929 0 1 IHAF CNCCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1 1857595246 VVZPVVKMCIYCCR-UHFFFAOYSA-N 426.513 3.763 0 1 IHAF O=C1N(Cc2cc3cc(Cl)ccc3n2[C@@H]2CCS(=O)(=O)C2)c2cnccc2C12CC2 1857605350 VYHNPWOFJBNVSD-MRXNPFEDSA-N 441.940 3.628 0 1 IHAF CN1CCN(c2ccc(-c3cc(=O)c4c(O)cc(O)c(OC5CCCC5)c4o3)cc2)CC1 1857607786 VOIWHQCNVKDEQQ-UHFFFAOYSA-N 436.508 3.944 0 1 IHAF Cc1nc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)co1 1857655389 KBXOUHBWHZCWAK-UHFFFAOYSA-N 428.434 3.658 0 1 IHAF O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(F)cc(F)cn12 1911576720 FGTPVRPBOOBOKF-UHFFFAOYSA-N 443.523 3.591 0 1 IHAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1 2356302840 FZOMFRNTXDRONS-CQSZACIVSA-N 438.480 3.619 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@H]2[C@@](C)(CCC3=C[C@@H](O)OC3=O)[C@@H](C)CC[C@]12C(=O)O 2356556449 AWOYIEKZALIOEL-ZRIOUOLESA-N 446.540 3.921 0 1 IHAF N=C(N)NCC(=CC(=O)O)[C@@H](CCCCCCCCCCCCCO)Nc1ccc[nH]1 2356618969 POUQWWCCKMDHRW-HXUWFJFHSA-N 435.613 3.963 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]4[C@@H](C[C@@]32O)O[C@H]2OC(=O)C[C@@H]24)C1 2356620106 FQNJVSJEEOTEBM-BFOSASIUSA-N 432.557 3.590 0 1 IHAF CC=C(C)C(=O)O[C@H]1C[C@@H](OC(=O)C(C)=CC)[C@](C)(CO)[C@H]2[C@@H]3C(=O)C[C@H](C)[C@@H]2[C@@]13C 2356633311 UDEJNZCSLUXJAS-KLDRIMOJSA-N 432.557 3.622 0 1 IHAF O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791104 OEUMGMHWPJXXPZ-UNMCSNQZSA-N 442.531 3.958 0 1 IHAF Cc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccccc1 3841035 INXGINIDTDLNDD-RJXGULHRSA-N 428.598 3.574 0 1 IHAF biogenic COc1cc([C@@H]2Oc3ccc4c(=O)cc(-c5ccc(O)cc5)oc4c3O[C@H]2CO)ccc1O 26579754 HLMKEIJIUSTBAH-GOTSBHOMSA-N 448.427 3.753 0 1 IHAF CCCCN1CC(=O)N2[C@@H](c3ccc(OC)cc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771543 ORDXMSHQXHTAPL-BWKNWUBXSA-N 447.535 3.670 0 1 IHAF biogenic COc1ccc([C@@H]2Sc3c(F)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 27734905 KIJGKBAEJLZRTN-UXHICEINSA-N 432.517 3.508 0 1 IHAF COc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 38147492 MJUHLHZMYQDVND-XFAFFCHDSA-N 434.580 3.821 0 1 IHAF CCn1c2ccccc2c2cc(C(=O)NCCO)nc(-c3cc(OC)c(OC)c(OC)c3)c21 45498313 HCVIXYZVNXNBBN-UHFFFAOYSA-N 449.507 3.624 0 1 IHAF N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1 64548992 ISTZLLUQEQDPQL-URXFXBBRSA-N 438.531 3.974 0 1 IHAF CN(Cc1ccccc1)C(=O)CN1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1 64559962 QFASDCSWFAYCSH-SANMLTNESA-N 430.548 3.816 0 1 IHAF NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12 95596220 XMZKFAPDXBPXLI-UHFFFAOYSA-N 431.882 3.623 0 1 IHAF Cn1nnc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)SC[C@H]3CC(=O)C2(N)CC2)n1 96178119 LRPMVZFLRWVYQY-GFCCVEGCSA-N 443.935 3.976 0 1 IHAF O=C(NC(=O)N(SN1CCOCC1)c1ccc(Cl)cc1)c1c(F)cccc1F 103200765 HLVIENDXGXMKAB-UHFFFAOYSA-N 427.860 3.870 0 1 IHAF Cc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1O[C@H]1CCCC[C@@H]1c1ccnn1C 144391749 SYVURMUJRIEXKO-QAPCUYQASA-N 445.520 3.564 0 1 IHAF CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccccc2Cl)C1 169340823 QQBJVEILERBAKR-APWZRJJASA-N 449.979 3.594 0 1 IHAF CC(C)[C@@H]1C(=O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 169725073 OPEWMNDONAGISI-PGRDOPGGSA-N 447.984 3.834 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCC(F)(F)CC2)cc1F 216244284 KFLDDFUYNBKZOT-UHFFFAOYSA-N 446.491 3.588 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@]1(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]1[C@@H]2C 261186047 XLAGJGYXKBDIQM-KSBZEPNVSA-N 432.571 3.809 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(C(=N)N)cc3[nH]2)c1 587048758 MVGGMZNDJFZSEN-UHFFFAOYSA-N 426.908 3.810 0 1 IHAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cnncc5[nH]4)(C3)C1)C2 587087256 CPBPBHIYPPYEJM-FPXVXZFJSA-N 431.327 3.755 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339833 ZWORSKRVUSATOH-GMAHTHKFSA-N 444.455 3.969 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(Cn1cccnc1=O)c1ccccc1 587593568 KJWKTSMNKCXRST-BWKNWUBXSA-N 426.428 3.506 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587765613 KPMCDOWHNMIZBM-RNODOKPDSA-N 433.321 3.684 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C(=O)Nc1ccc(OC)nc1 587857977 CCZGESFJKKKMHG-UHFFFAOYSA-N 435.267 3.938 0 1 IHAF Cc1nc([C@@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)sc1Br 962623154 BGBZDSBFHHHCAY-GZMMTYOYSA-N 437.237 3.801 0 1 IHAF O=C(O)CCN(Cc1ccc(C(=O)O)c(C(=O)O)c1)Cc1ccccc1C(F)(F)F 1772609889 OZZVJMCPGFQQCV-UHFFFAOYSA-N 425.359 3.579 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@](C)(CO)O2 2356624574 YYCIOSLBPFDAGH-MZXHWYGDSA-N 448.644 3.880 0 1 IHAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCC[C@@H](c2cc(C(=O)NCc3ccccc3)no2)C1 61902179 IOYHPIWCKJAFRF-GOSISDBHSA-N 449.555 3.655 0 3 IHAF Cc1cccc(C)c1-n1nnnc1[C@@]1(C)CCC(=O)N1C1CCN(Cc2ccccc2)CC1 199214917 ZSDKWPOWYAUFBQ-AREMUKBSSA-N 444.583 3.781 0 3 IHAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 773276 PLFUNYDNCMZUHY-TZIWHRDSSA-N 446.931 3.584 0 1 IHAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cccc2ccccc12 4053663 CUZFFJJUVSFTGN-GPXNEJASSA-N 427.504 3.717 0 1 IHAF CCOc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 28957553 HBFMUUUSKSRLLI-HXUWFJFHSA-N 436.961 3.598 0 1 IHAF CC(=O)C[C@@H]1C(=O)[C@]2(O)COC(C)(C)[C@@H]3CC[C@@](C)(C[C@@H]32)[C@H]1/C=C/OC(=O)C=C(C)C 39065596 VKHACZXOCHJKOR-AEAKGFMYSA-N 432.557 3.766 0 1 IHAF O=c1cc(NCCCNCc2cccc(I)c2)[nH]c2ccccc12 45187510 RONDBOINSPCYEW-UHFFFAOYSA-N 433.293 3.725 0 1 IHAF COc1ccccc1CN1CCc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2C1 71928121 QPFAGKSWLPZDAY-UHFFFAOYSA-N 433.531 3.509 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95877055 RPTGGNGSRVNLFR-SDHOMARFSA-N 434.584 3.625 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1 95893504 HIPZOKMVEPYQHM-VJBWXMMDSA-N 431.467 3.847 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1/C=C(\C)CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 95914885 LZXPHUXPDVBGGC-XGYHEUTCSA-N 446.540 3.962 0 1 IHAF biogenic,in-vitro NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)NCCCC(F)(F)F)CC2 112974004 IELRGHSGHRWIRX-UHFFFAOYSA-N 446.832 3.914 0 1 IHAF CC(C)OC(=O)/C=C\n1cnc(-c2cc(OCCN3CCCC3)cc(C(F)(F)F)c2)n1 115892393 SYKGZNSAXPOGIB-YVMONPNESA-N 438.450 3.861 0 1 IHAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(-c3cncc(Cl)c3)cc2[C@@]12N=C(N)N(C)O2 141810424 DAUAAOIXKZLQAE-GOTSBHOMSA-N 435.915 3.774 0 1 IHAF Cc1ccc(NC(=O)[C@H]2COCCO2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144685861 KAEZRAWJVXAPDA-JOCHJYFZSA-N 431.492 3.913 0 1 IHAF CCCCNc1c(-c2ccc(N(CCO)CCO)cc2)nc2ccc(Br)cn12 169326555 KYGOFTZIZFGSLZ-UHFFFAOYSA-N 447.377 3.767 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@H](C)CF)[C@H]2O5 195385438 UAJHQGGBORDTST-MKVIZWNGSA-N 445.575 3.583 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3c[nH]nc3C3CCC3)c2)c2cncnc21 261094290 FCVLSFLDOWPZDG-UHFFFAOYSA-N 429.484 3.881 0 1 IHAF CN(Cc1nc2cc(Br)cc(F)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928890 LKDUBHJXBCOAHT-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 586929113 RXZDBXPAHNXFBJ-UHFFFAOYSA-N 448.980 3.646 0 1 IHAF CC(C)N(C(=O)COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)c1ccccc1 587369336 GAQNRRBKACSTQM-UHFFFAOYSA-N 430.464 3.923 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1N1CCN(C)CC1)O2 587375531 DIBIGDPFRRZHOL-FQEVSTJZSA-N 430.346 3.798 0 1 IHAF C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1Cc1cc3c(O)nc(O)nc3nc12)CC1(CC4)OCCO1 587562824 LSZHATCJIUJTLD-VUMVONDWSA-N 433.508 3.830 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccnc(OC)c3)c(=O)c3ccccc23)cc1OCC 587672747 ZLKIHFXRQNXXQA-UHFFFAOYSA-N 445.475 3.953 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)N[C@@H](C)Cc3cc(Br)c(F)cc32)C1=O 587769754 QALPBIXQGKWXDA-XLDJFRKUSA-N 430.321 3.753 0 1 IHAF CCc1ccc([C@@]2(CCC(=O)O)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962644792 XCVYUSGFEKHYPP-WIYYLYMNSA-N 437.414 3.855 0 1 IHAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1 963237683 YSJWWUWSDPYCOP-CVKCXFIYSA-N 429.582 3.949 0 1 IHAF CNC(=O)c1ccc(NC(=O)c2cc(C)cn2Cc2csc(N3CCCCC3)n2)cc1 1857577722 GAQFOFCXDXJRLI-UHFFFAOYSA-N 437.569 3.904 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4050927 WQQFHRXAPMTGBN-LLZJGCNPSA-N 444.531 3.897 0 1 IHAF COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccc(C)cc2)c2ccc(C)cc2)n1 13756032 WZQLNTRMQXKHIJ-OAQYLSRUSA-N 438.480 3.533 0 1 IHAF Cc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(-n2cccc2)c1 13764568 GVUBVHFFBZGMLV-UHFFFAOYSA-N 446.599 3.507 0 1 IHAF CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O 14714664 XHODRTXQJFAAJR-SYDADURXSA-N 429.557 3.868 0 1 IHAF Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H](C)N[C@H](C)C4)cc32)c1F 26746499 NALBDVQYPKFURP-VXGBXAGGSA-N 445.441 3.601 0 1 IHAF O=S(=O)(c1ccccc1)N1CCOc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21 28572480 RSBNGIIBGHODNQ-UHFFFAOYSA-N 441.349 3.587 0 1 IHAF CCOC(=O)[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(Cl)cc1 35049999 LLBCMMLRLOVCFI-IBGZPJMESA-N 444.896 3.643 0 1 IHAF NCCCNCCCCNCCCNC(=O)N1c2ccccc2Sc2ccccc21 36322118 XCFYTBDDSQDECE-UHFFFAOYSA-N 427.618 3.697 0 1 IHAF CCCN1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 39215745 AFJGSQRHEBXBJB-FXBPSFAMSA-N 447.970 3.805 0 1 IHAF CN(CC1OCCO1)[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1 40533121 GVJLGLPJXYJFIH-NVQXNPDNSA-N 446.503 3.800 0 1 IHAF COc1c(C)cnc(CN2CC(=O)N(CCCC(C)C)c3c(Cl)nc(N)nc32)c1C 43119161 FIGWMLFVNUWSCS-UHFFFAOYSA-N 432.956 3.522 0 1 IHAF CN(C)CCNC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1 45244952 DPXLCXOTWYKETD-UHFFFAOYSA-N 441.539 3.790 0 1 IHAF COc1ccc(-c2nc3c(NC[C@@H](C)c4ccccc4)ncnc3n2CCNC(C)=O)cc1 82187760 CQXHUGZVSVXQOX-QGZVFWFLSA-N 444.539 3.854 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5C[C@H](O)[C@@H]6CC(=O)CC[C@]6(C)[C@@H]5C[C@]4(O)[C@@H]3CN2C1 85971003 XJFDPVMANWANFK-GNTFDONTSA-N 429.645 3.886 0 1 IHAF biogenic CC1=C[C@H]2Cc3nc(O)ccc3[C@@]3(C1)[C@@H]2CCCN3CN1CCN(Cc2ccccc2)CC1 95583297 PPZSMQGNJNLWDG-VYKTZEHYSA-N 444.623 3.992 0 1 IHAF CC(=O)Nc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12 95585147 XUHURDPMQZDEOC-UHFFFAOYSA-N 447.461 3.751 0 1 IHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866080 MDCOJHIZRWUMFX-SONWIMMPSA-N 445.494 3.696 0 1 IHAF C[C@@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CCN1 96248489 XGNSQBMWUTXLPY-QGZVFWFLSA-N 449.576 3.868 0 1 IHAF CC1(C)c2cc(N3CCN(C(=O)C4CC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800725 BLNORFGMOVDREO-UHFFFAOYSA-N 438.531 3.968 0 1 IHAF Cc1cc(CN2CCCC2)ccc1C(=O)Cn1ccc(OCc2ccc(F)cn2)cc1=O 169711357 ATCWIJNCEOEKPT-UHFFFAOYSA-N 435.499 3.749 0 1 IHAF COCCN1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2cccc(Cl)c2)CC1 198339384 LRQRVAKLQMICHT-RUZDIDTESA-N 449.083 3.595 0 1 IHAF C[C@@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 299845582 JQCBSJURRVBDRO-RLWLMLJZSA-N 448.611 3.834 0 1 IHAF CCS(=O)(=O)c1ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2c1 587144601 ONFMIAWJUHWJLX-AWEZNQCLSA-N 426.311 3.501 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238419 DDONFDKHCBPPNZ-KUETTWRLSA-N 429.521 3.842 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240803 XAPFPHZJULVTHJ-OLZZKDKNSA-N 433.480 3.955 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3cnccn3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587342259 CXJDVKMWMQHYPE-SWHJIRTISA-N 445.450 3.568 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)ccc1O[C@H](C)C(=O)O)[C@@H](C2)C3=O 587420470 XBSXBNHHRSUMBY-ZEBPJJPWSA-N 433.254 3.798 0 1 IHAF COC(=O)c1cccc(NC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587579491 OAJUVQODFIUKKF-SQJMNOBHSA-N 447.443 3.928 0 1 IHAF CCN1C=C(N)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(Br)=C1 587687662 ZMPCGTVPQWGVSN-XXFAHNHDSA-N 431.147 3.690 0 1 IHAF CC(C)(C)[C@]1(Cn2nnc(N3CCCC3)n2)NC2(CC2)Cc2ccc(Br)cc21 961618237 ZEVCBOUNRCWHCR-OAQYLSRUSA-N 445.409 3.656 0 1 IHAF CCOC(=O)[C@H](CCOC)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957273 MPEBTFGLFIWBJH-PXNSSMCTSA-N 429.479 3.788 0 1 IHAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1 1772611222 KSOXQHSQZWSLIA-UHFFFAOYSA-N 428.924 3.795 0 1 IHAF CC(C)NCCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(=N)[nH]3)c2)cn1 1857543664 DVFOESHWPKGAJU-UHFFFAOYSA-N 429.908 3.822 0 1 IHAF Cc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2S(=O)(=O)NC(=O)c2cccs2)cc1 1857768930 UAPYWUGYPWPUFC-UXHICEINSA-N 426.519 3.661 0 1 IHAF COC(=O)C1=C(OC)C(=O)O[C@H]1c1c(Cl)c2cc(-c3ccccc3)ccc2oc1=O 1911573758 JVCIARGPKLYOKH-SFHVURJKSA-N 426.808 3.785 0 1 IHAF CCC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C 2356571618 WKGXOOPPELFFLY-LQABMAAXSA-N 446.540 3.905 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3C[C@]4(OCC3=CC[C@@H]2C1(C)C)OC(=O)C=C4C 2356769735 MCAUFLAGJNTBCV-SEINOZAESA-N 430.541 3.844 0 1 IHAF CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1 2929330 PFJDENDHABSGHV-UHFFFAOYSA-N 436.580 3.989 0 3 IHAF COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCC[C@H](C)C3)c3ccccc3C(=O)N1CC2 4134242 AXDIXZKWQNKRIC-NAKSJZFLSA-N 434.536 3.799 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4207738 AKOCKHMRNYSUCR-ICSRJNTNSA-N 431.945 3.622 0 1 IHAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC(C)C)CC(=O)N23)c1 26771831 ZRMGYFFYBVKXNF-RDGATRHJSA-N 431.536 3.908 0 1 IHAF biogenic CC(C)CCNC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1 28822943 YOQLKBGBIOAQRL-QFIPXVFZSA-N 433.552 3.820 0 1 IHAF O=C(NCc1ccccn1)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2 36403282 OUVKQCAXDVOIIT-UHFFFAOYSA-N 442.450 3.561 0 1 IHAF Nc1nc(=S)[nH]c2c1[C@H](c1ccc(N3CCCCC3)cc1)c1c([nH]c(=S)[nH]c1=O)N2 40411580 JBJVQMPGIMNLQM-LBPRGKRZSA-N 439.570 3.695 0 1 IHAF O=c1c(NCc2cccc(O)c2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82224436 YHTFSRSKMCYGGU-JOCHJYFZSA-N 446.551 3.923 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95874547 UXWFLCHGNOUGGB-GTNKKZTPSA-N 441.575 3.742 0 1 IHAF OC[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874685 ORMVNUUTXAJIFU-KKUQBAQOSA-N 432.543 3.707 0 1 IHAF CC(C)n1cnc2c(NCc3ccc(-n4cccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 101498784 VRFCKEOJPDSCNC-KDURUIRLSA-N 445.575 3.887 0 1 IHAF CCCCn1c2c(c(O)nc1=O)[C@H](c1ccc(Br)cc1)C1=C(O)OCC1=N2 103644715 BDDNTWDAFXGFDS-CYBMUJFWSA-N 432.274 3.529 0 1 IHAF Cc1ccc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)nc1 116822804 RBFRLOPASCMBBU-RTBURBONSA-N 431.515 3.811 0 1 IHAF CCOC(=O)[C@@H](C#N)[C@H](c1cc2cc(C)ccc2n2nnnc12)P(=O)(OCC)OCC 140076413 OWZNRUFUQSZFQM-WMZOPIPTSA-N 445.416 3.596 0 1 IHAF COc1cc(-c2nc([C@H]3C[C@](C)(O)C3)n3ccnc(N)c23)ccc1C(=O)c1ccccc1 141193216 RJJHSJYURZSXQW-CKQQTVSASA-N 428.492 3.847 0 1 IHAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(-c3cncc(Cl)c3)cc2[C@]12N=C(N)N(C)O2 141810230 DAUAAOIXKZLQAE-DHIUTWEWSA-N 435.915 3.774 0 1 IHAF CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC=C(Br)C1=O 169332085 LBEUMERUVSGPJY-GXDHUFHOSA-N 438.318 3.934 0 1 IHAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3c(Br)cnc(Cl)c3[nH]2)cc1 586941182 QKHPCXGWMHFMPQ-SREVYHEPSA-N 441.738 3.773 0 1 IHAF COc1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1F 586951211 KXGGSOODGIWVDL-UHFFFAOYSA-N 440.294 3.581 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)cc3C3CC3)[nH]c2c1 587116915 CBUZNTFSDVVSNM-UHFFFAOYSA-N 441.479 3.734 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)OCO3)([C@@H](O)c1ccc3c(c1)OCO3)O2 587407423 IIMGREKUQAZSJR-DQEYMECFSA-N 447.443 3.629 0 1 IHAF CCNC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587567937 AVDXIVDXTGLUPG-WIOPSUGQSA-N 449.459 3.619 0 1 IHAF CCOC(=O)CCC1(CCC(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598780 VIZSTQWNOARCIT-OAQYLSRUSA-N 442.464 3.779 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(F)cc5F)CC4)cn3)nccc12 653730600 XWSGXVMUELGWLQ-UHFFFAOYSA-N 436.466 3.616 0 1 IHAF COc1ccc(NC(=O)CCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)cc1 1857535319 PCTPHPDJZBSBHT-KRWDZBQOSA-N 437.496 3.822 0 1 IHAF FC1(F)CCC(N=c2nc(-n3cc(Cl)cn3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)CC1 1857654802 QSWMJNNVEMLNDB-UHFFFAOYSA-N 447.868 3.534 0 1 IHAF CCOC(=O)c1cn(Cc2cn(-c3ccc(Cl)cc3)nn2)c2ccc(F)cc2c1=O 1911573773 KRIIBTNTOHIRFN-UHFFFAOYSA-N 426.835 3.600 0 1 IHAF CCO[C@](C)(c1ccc(O)c(OC)c1)[C@@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1 2356509118 CURRQPYLUHXKAK-YADARESESA-N 446.496 3.933 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356511963 SBYNPGMOHLOPMF-PKNMSLPUSA-N 446.628 3.800 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356718578 ZRIGWQMDPBPSHA-XSTUECRHSA-N 448.644 3.880 0 1 IHAF O=C(NCCCN1CCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O 13366406 GCFHPDFKCBIDFF-QHCPKHFHSA-N 437.609 3.547 0 3 IHAF O=C(NCc1ccccc1)[C@@H](c1ccncc1)n1c(=O)c(-c2ccco2)nc2ccccc21 199234945 XLYXUABBEGOZBZ-XMMPIXPASA-N 436.471 3.957 0 3 IHAF CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1 13444707 GNMIPEYDMWERLO-UHFFFAOYSA-N 432.467 3.739 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NCc3ccc(F)cc3)c2=O)cc1 25232023 FESLNAOXURAGFZ-QUCCMNQESA-N 447.510 3.868 0 1 IHAF biogenic NC1=N[C@@H](c2ccc(C(F)(F)F)cc2)NC(NCCCOc2ccc(Cl)cc2)=N1 71294370 XNGZZFNSUOAQFD-MRXNPFEDSA-N 425.842 3.690 0 1 IHAF O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2coc(-c3cccs3)n2)cc1 82081838 BSFUMVKQWCQKCZ-UHFFFAOYSA-N 438.553 3.549 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(C(C)(C)O)OC(=O)CC[C@@]3(C)[C@H]1C2 82123366 HXJGKPQYSSUARF-DCNYLISJSA-N 444.524 3.631 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2[nH]c(CC(C)(C)C)nc21 95580675 TXOQWIUPZLATHK-JAXLGGSGSA-N 440.632 3.710 0 1 IHAF Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1 96285058 HZYNIQLSEROJQQ-UHFFFAOYSA-N 444.583 3.903 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCC[C@@]3(CCCNC3)C2)cc1)N1Cc2ccc(F)cc2C1 166494687 WWSSOVNIJGZLOV-RUZDIDTESA-N 436.531 3.979 0 1 IHAF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 299874690 BUQODQCLTTYGOJ-VYSKDJSUSA-N 445.487 3.859 0 1 IHAF C1=CN2CCOCCN3C=CC(=NCCOCCN=C1c1ccccc12)c1ccccc13 377848802 QMQBICFLWMLIBB-UHFFFAOYSA-N 428.536 3.679 0 1 IHAF COc1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc2c1 586944888 PQNUGHRZAPKKPY-UHFFFAOYSA-N 435.505 3.920 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(F)cc(Br)c2[nH]1 587202690 KQEKIEZEEDIHAF-AWEZNQCLSA-N 436.237 3.907 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)CC2=O 587472217 ZIJPZXGAOXMZNI-FDDCHVKYSA-N 439.508 3.725 0 1 IHAF CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OCC(=O)O 587598324 SZZBMCUZLYYCFP-RDPSFJRHSA-N 436.416 3.957 0 1 IHAF COCCOc1cc2c(cc1[C@@H]1Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)OCO2 587612921 WOBTYYHZZBWJTP-URXFXBBRSA-N 436.416 3.849 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587714561 AEYGZISOHRCSJH-XTZNXHDOSA-N 430.268 3.807 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587758017 WIIITVRKCUBFTB-KPGGICDASA-N 445.329 3.706 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587762917 GYYHWYCMQNKVOD-MPBGBICISA-N 430.277 3.636 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587764643 AMRXGBVSJGBWIT-LAJNKCICSA-N 447.304 3.577 0 1 IHAF C=C(C(=O)O)c1cc(O)n(-c2cc(Br)c(OCC)cc2NCCC)c1O 587937940 WXGWDUBSYGQZJB-UHFFFAOYSA-N 425.279 3.969 0 1 IHAF CC(=O)c1ccc2c(c1)[C@](C)(C[C@H]1CCCCN1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962628971 QUSJCHVCESDYSU-WWEVIYMKSA-N 430.545 3.883 0 1 IHAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2nc3ccccc3nc2Br)N1 963215549 BQXHRLBJRYYTCF-ZWKOTPCHSA-N 435.281 3.629 0 1 IHAF COc1ccc2c(c1)N(CC(=O)O)C=C[C@@]21c2cccc(Br)c2CCN1C 963278835 CMBHJHHFVIQIMR-OAQYLSRUSA-N 429.314 3.608 0 1 IHAF CCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1 1772631242 RHSZXRQVJPPQHW-UHFFFAOYSA-N 427.269 3.685 0 1 IHAF CNC(=O)[C@@H]1CCCN1C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772652107 PQBDZJXGPMNBCY-SFHVURJKSA-N 444.413 3.792 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O 1857588933 JHFOVHVTTIYFHX-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF N=c1c2c([nH]c3cc(-c4cncnc4)ccc13)CC[C@H](C(=O)NCCCc1ccccc1)C2 1857760627 QSAIYXTWZROLFQ-FQEVSTJZSA-N 437.547 3.958 0 1 IHAF Cc1noc(C)c1-c1cc2ncc3c(c2cc1C(=O)O)n([C@@H](C)c1ccccn1)c(=O)n3C 1911577573 WZJNANQUDOWAMQ-ZDUSSCGKSA-N 443.463 3.863 0 1 IHAF COC(=O)[C@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 2356320547 PSTABKZVTHLQRD-NYVXKGTESA-N 442.552 3.664 0 1 IHAF COc1ccc(CN2C[C@H]3CN(C(=O)Nc4ccc(F)cc4)CCN3C(C)(C)C2)cc1 2356389670 CJDZGOQXLPKJPH-NRFANRHFSA-N 426.536 3.647 0 1 IHAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3[C@H]4C=C[C@@](CC2)([C@H]2C(=C4)OC(=C4OC(=O)C(C)=C4OC)[C@H]2C)N13 2356442818 QYZWUNJUVNSILT-KISIUGSHSA-N 439.552 3.794 0 1 IHAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=C[C@@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 2356861437 UIXOTFLMOYJXIR-FTPRTWCKSA-N 426.553 3.933 0 1 IHAF CSc1cccc(NC(=O)N2CCC[C@H](CNS(=O)(=O)Cc3ccccc3)C2)c1 12074308 NAFYMMWUKKYCGJ-GOSISDBHSA-N 433.599 3.772 0 3 IHAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H]3Cn4c(nc5cc6ccccc6cc54)[C@@H]3N2C)cc1 13660804 JKBOMXWEKIOBAQ-DCEDVJGZSA-N 440.547 3.932 0 3 IHAF COc1ccc(NC(=O)[C@@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1OC 61926580 BNTSKGSONHKLPV-XMMPIXPASA-N 434.448 3.827 0 3 IHAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95605181 YWLUPDSHRBHKRA-MZNJEOGPSA-N 428.529 3.504 0 3 IHAF CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCCC3=CCCCC3)nnc12 6868453 SXUOLSZRMYINLB-UHFFFAOYSA-N 427.574 3.845 0 1 IHAF COc1cccc(C)c1NC(=O)[C@H](OC(=O)CNC(=O)c1ccccc1)c1ccccc1 13831768 ANXKDGPGSPLLQK-HSZRJFAPSA-N 432.476 3.657 0 1 IHAF CS(=O)(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1 14944991 VICXPDHKANRRSW-UHFFFAOYSA-N 446.576 3.746 0 1 IHAF CC(C)OC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)CNC(C)(C)C 25982979 VNLBAEAUVRLVPP-MRXNPFEDSA-N 434.558 3.693 0 1 IHAF O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCc1ccccc1 26656999 KVPPVIZXCVWATN-KRWDZBQOSA-N 429.325 3.843 0 1 IHAF COc1ccc(NC(=O)Cc2cccc(NC(=O)CC[C@H]3CCCNC3)c2)cc1OC 45384158 IWHUGDMSMDVZOY-QGZVFWFLSA-N 425.529 3.603 0 1 IHAF O=C(CN1CCCCC1)Nc1ccc2ncn(CCc3c[nH]c4ccccc34)c(=O)c2c1 49072582 SKBHJCPFSQMNRC-UHFFFAOYSA-N 429.524 3.545 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccc(O)c2)nc2c(NCc3ccccc3)ncnc21 82178275 UWUUXEQTTJUZCX-UHFFFAOYSA-N 442.523 3.824 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C 85989587 APHFRIVBESOOOP-ORZGOCQPSA-N 444.480 3.684 0 1 IHAF biogenic CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(CCC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95691303 CBWRNOSECAFSLQ-SVMVAKDDSA-N 433.593 3.641 0 1 IHAF O=C1N(c2ccc(OC(F)(F)F)cc2)C[C@@H]2C[C@@H](S(=O)(=O)c3ccc(F)cc3)CN12 96168525 QGEQPBCNUKFZGM-WMLDXEAASA-N 444.406 3.581 0 1 IHAF O=C(N[C@@H]1Cc2ccc(CN3CCCCCC3)cc2C1)c1ccc(OC[C@@H]2CCCO2)cn1 96174229 CJFLHNDFAXIGTP-NOZRDPDXSA-N 449.595 3.913 0 1 IHAF CCCc1sc(-c2ccc(OC)c(OCCO)c2)nc1CSc1nccc(N)n1 96283895 OPPBRTLMYQRLRH-UHFFFAOYSA-N 432.571 3.807 0 1 IHAF CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)c1 96921172 SJMFZZYDECMXMN-UHFFFAOYSA-N 444.431 3.686 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)cc1 100807386 HSCXWVCBXQDGDC-RJGXRXQPSA-N 443.478 3.702 0 1 IHAF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 101521113 ZZGCBRWNLYUIBM-FSSWDIPSSA-N 428.444 3.744 0 1 IHAF CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(CN4CCC(O)CC4)cc3)n2n1 103206046 DFPMTKKUZCOGRX-UHFFFAOYSA-N 446.530 3.524 0 1 IHAF CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3coc(C4CC4)n3)c2)c2cncnc21 169707752 SOJOGFNIEXOWNF-UHFFFAOYSA-N 444.495 3.859 0 1 IHAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2cccc(Cl)c2)CC1 198339375 LRQRVAKLQMICHT-VWLOTQADSA-N 449.083 3.595 0 1 IHAF COc1ccc(CCC(=O)c2c(O)cc(O)c3c2O[C@H](c2ccc(O)cc2)[C@H](O)C3)cc1 215356498 DPHZHJSDHLZESJ-ISKFKSNPSA-N 436.460 3.665 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 255211536 FYRLHXNMINIDCB-FHRSWDGGSA-N 448.644 3.735 0 1 IHAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(C(=O)O)c(F)cc2[nH]1 586936257 IGPDLYHETWSHHG-INIZCTEOSA-N 425.869 3.729 0 1 IHAF O=C(O)c1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1F 587171349 WQKZTJUOTVIMCD-IBGZPJMESA-N 443.431 3.607 0 1 IHAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)cc(Cl)cc2[nH]1 587180491 RYBSGVZDAVHOGE-UHFFFAOYSA-N 437.024 3.573 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(F)c(C(=O)O)cc2[nH]1 587181157 NVDCNXCTBTUMAL-ZETCQYMHSA-N 428.205 3.839 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)NC(=O)CO3)(c1ccccc1C(=O)O)O2 587401934 TYBLRLNJYIPFNK-RUZDIDTESA-N 444.443 3.515 0 1 IHAF C[C@]1(CC(=O)Nc2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579754 PBCIFPZEGLZUIS-XUZZJYLKSA-N 433.416 3.870 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(N)=O)(c2ccc(Br)cc2)N1 587682947 SSNYQDMYDIDQNJ-VVVCHXIZSA-N 442.126 3.614 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587765654 CUJBYPWDXFZNGZ-ODXCJYRJSA-N 432.293 3.647 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12 653728054 LDSDVQOOEYCWQS-UHFFFAOYSA-N 434.931 3.992 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(Cc3cccnc3)[C@@H](CCc3ccccc3)C2)cc1 1857595379 XSEPASCRLYSBOZ-QHCPKHFHSA-N 429.520 3.576 0 1 IHAF COC(=O)[C@@H]1C[C@H](c2cc(OC)c(OC)cc2OC)[C@H]1c1cc(OC)c2c(c1)OCO2 2356405652 ZQUCLQNHKUVQMD-VTJXTGGHSA-N 430.453 3.510 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccsc1 4207732 AKOCKHMRNYSUCR-AZUAARDMSA-N 431.945 3.622 0 1 IHAF COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCNC(=O)OC(C)(C)C)c1ccccc1 5922467 OGPHIORATDELJV-FQEVSTJZSA-N 441.528 3.512 0 1 IHAF COc1ccccc1CNC(=O)[C@H](C)n1c(=O)cc(-c2ccccc2)c2c(C)nn(C)c21 8605212 SPPPHGDCNTXTNU-KRWDZBQOSA-N 430.508 3.596 0 1 IHAF CC(=O)c1ccc([C@@H]2C[C@@]34CN(Cc5cccc(Cl)c5)S(=O)(=O)[C@@H]3C[C@@H]2O4)cc1 13830445 JBHNBBAICUHQSU-FNAHDJPLSA-N 431.941 3.772 0 1 IHAF COc1ccc(CC(=O)N(C)[C@H]2c3cccc(OC)c3CC[C@@H]2N2CCCC2)cc1OC 27769721 NMBJRYLVDGIODD-LVXARBLLSA-N 438.568 3.865 0 1 IHAF CC1=C(C(=O)O)[C@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)NC(=O)N1 28706676 KMMLBPMQPHFRKX-QFIPXVFZSA-N 433.464 3.714 0 1 IHAF N[C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F 28707372 VRUOWJNRNXQCHF-KUHUBIRLSA-N 442.420 3.669 0 1 IHAF COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@@H]3c2ccccc2)cc1 35849597 RRVZOJQBRVGMMK-FIOYLPRWSA-N 434.488 3.736 0 1 IHAF biogenic,in-vitro CC1(C)C=Cc2c(O)c3c(c(C[C@H](O)C(C)(C)O)c2O1)O[C@H](c1ccc(O)cc1)CC3=O 59776642 PSOLWKCBNWNCAJ-OALUTQOASA-N 440.492 3.663 0 1 IHAF biogenic COC1CN(C(=O)c2c(NC(=O)c3ccccc3C(F)(F)F)sc3c2CCOC3)C1 95560507 NXMKARVYFGLOGB-UHFFFAOYSA-N 440.443 3.563 0 1 IHAF CCCC[P@](=O)(O)C1=CC[C@H](NC(=O)CCCCNC(=O)c2ccccc2NC)C1 95589188 KXTRHISNZLDHQI-KRWDZBQOSA-N 435.505 3.861 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@H]34)cc2)c1 95874841 NFGCDKGNBZIXOR-ZONZVBGPSA-N 444.579 3.577 0 1 IHAF Cc1cccc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)n1 167181264 OANHVFVIIQWUNC-RTBURBONSA-N 431.515 3.811 0 1 IHAF CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCC5)c4n3)nn2)CC1 169706797 YEHAPGDDUMGAOD-UHFFFAOYSA-N 443.559 3.769 0 1 IHAF CCC(=O)O[C@H]1CC/C(C)=C\[C@@]2(O)OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C 197428625 WKGXOOPPELFFLY-MATJDUTGSA-N 446.540 3.905 0 1 IHAF Cc1ccc(NC[C@@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)cc1 299824425 GWHFPFLQUUFTCA-JMPLJPSLSA-N 439.596 3.756 0 1 IHAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 299875367 CUZFFJJUVSFTGN-WMTXJRDZSA-N 427.504 3.717 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@@H](O)CC 299877923 ICHGKGRHXBAENI-JBZDTAIVSA-N 434.895 3.857 0 1 IHAF Cc1cc(C)c(CNC(=O)c2c(C)n([C@@H](C)C(=O)N3CCCC3)c3ccccc23)c(O)n1 473086003 AKANQVIAQBUJFW-SFHVURJKSA-N 434.540 3.781 0 1 IHAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2c(C(=O)O)cc(Br)cc2[nH]1 587037980 BNKNJJYMPBBOEY-UHFFFAOYSA-N 440.279 3.889 0 1 IHAF CCOC(=O)C(C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)OCC 587348201 MWXFUJRLCNPEIT-RDPSFJRHSA-N 444.455 3.781 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842632 VEUAXXYIQKQYLF-BLVKFPJESA-N 441.366 3.636 0 1 IHAF COCCCN1CCc2ccc(OC)cc2[C@@]12C=CN(CC(C)=O)c1ccc(OC)cc12 961314736 ADGPUVYDMZYKMG-AREMUKBSSA-N 436.552 3.765 0 1 IHAF CCC[C@@]1(c2c[nH]c(C(=O)NCc3ccc(F)cc3)c2)NCCc2c(C(=O)O)cccc21 963128521 BEBLAHAWFMTFLK-VWLOTQADSA-N 435.499 3.971 0 1 IHAF COCc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CN(Cc3ccccc3)Cc3ccccc3)O2)no1 2356373849 JGXSYUMMSYLKFP-SKBVVQJISA-N 436.552 3.974 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356493840 IKSYYPXUFFGNKE-WOBCFVPMSA-N 446.628 3.800 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356606325 LLBKWFWTEWVDKM-YVLFRADMSA-N 448.644 3.735 0 1 IHAF COC(=O)C1=C(c2ccc(OC)c(OC)c2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1 36388539 LVSPMVHGKMPESO-PKOBYXMFSA-N 428.529 3.719 0 3 IHAF COc1cccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccccc2)c1OC 11841634 INSRPRNVSZTWJP-OAQYLSRUSA-N 436.552 3.695 0 1 IHAF O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 13529190 UHWBVAVSBQYTQW-HSZRJFAPSA-N 434.511 3.619 0 1 IHAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@H]1NC(=O)[C@H]2CCCN2C1=O 31170222 ZGWIWQJHQKPWGB-WOJBJXKFSA-N 435.568 3.878 0 1 IHAF biogenic CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1 40420508 AYNMCJOEQAZMQI-KRWDZBQOSA-N 440.931 3.860 0 1 IHAF O=c1c2ccccc2c(Cc2nnc(C(F)(F)F)o2)nn1Cc1cnc(Cl)s1 64447570 ABSUFHFWWNOUFU-UHFFFAOYSA-N 427.795 3.547 0 1 IHAF CC(C)c1c(Cc2ccccc2)n(COCCCc2ccc(F)cc2)c(=O)n(O)c1=O 71317988 SLDQTVMDZYJVEZ-UHFFFAOYSA-N 426.488 3.708 0 1 IHAF Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73198448 WWGGVYTUKPJKPA-AATRIKPKSA-N 430.512 3.721 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2)n1 82070595 IXLHVUNSHQAFRB-SFHVURJKSA-N 430.618 3.947 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2ccco2)cs1 82072936 SZPDYLAATHWMRY-GOSISDBHSA-N 425.510 3.723 0 1 IHAF CC(C)CCNc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC1CCCCC1)N2 82207464 DOCATDMPILMHDD-FQEVSTJZSA-N 425.577 3.676 0 1 IHAF Cc1cnc(NCCc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 89469367 HOHKPYKYYQBZSD-HSZRJFAPSA-N 441.535 3.898 0 1 IHAF C[C@@H]1CC[C@H]2N(C1)C[C@@H]1[C@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O 95098765 IQDIERHFZVCNRZ-FPVCUWMVSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 95578394 DYIGGBRCCOVEFU-PCCBWWKXSA-N 441.616 3.975 0 1 IHAF CC(C)(C)c1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(F)cc2F)CC1 103254491 PVRDMMQZHJMYJD-HXUWFJFHSA-N 448.554 3.841 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1ccc(N)cc1)C2 103296371 IOUCCQZDNTVKOP-QGUHJXFESA-N 430.548 3.665 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@@H]1CC[C@@H](C2)N1 113222424 ANPVUPBHIBDWBO-JXFKEZNVSA-N 448.473 3.931 0 1 IHAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)c1 142353470 NQXTZAPPGPUTRY-FTJBHMTQSA-N 449.620 3.850 0 1 IHAF O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1Cc2ccccc2C1=O 224781239 CENUFSLZJTXDBJ-ZRBLBEILSA-N 432.520 3.659 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@](C)(O)CO2 256421894 ILVZNZHXRYGRGV-AJQJYSIZSA-N 448.644 3.880 0 1 IHAF endogenous,in-man COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 299878486 JDTPPNWNRDITKC-CCWCRHFPSA-N 443.496 3.806 0 1 IHAF O=C(C[C@@]1(O)c2ccccc2-n2c1nc1ccccc1c2=O)c1ccc(Br)cc1 473082043 FSFHDYCHVHUDER-HSZRJFAPSA-N 447.288 3.971 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cncc(C)c3[nH]2)c1 586930596 MLOBTSBPNWHZRA-UHFFFAOYSA-N 427.574 3.954 0 1 IHAF Brc1c[nH]c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)nc-2n1 586965859 SLFGSCSSLXOWRK-UHFFFAOYSA-N 442.346 3.877 0 1 IHAF O=C(Nc1ccccc1)Nc1nc(Cc2nc3nc(Br)c[nH]c-3n2)cs1 587018862 BMNMNOORQHYCDB-UHFFFAOYSA-N 430.291 3.758 0 1 IHAF CCOC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1 587101079 CAFYEQIMPYDAGO-YCRPNKLZSA-N 449.528 3.836 0 1 IHAF O=C1CC=C(c2nc3ccc(I)cc3[nH]2)NN1Cc1ccc(F)cc1 587164359 TWSBKQCKNRBFLS-UHFFFAOYSA-N 448.239 3.585 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 587259761 IAWRWFPVCHLHAH-LBPRGKRZSA-N 427.224 3.686 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C)(c1c3c(c(OC)c4c1OCO4)CN(C)CC3)CC2=O 587476392 STZOXRRDIHEXJX-RUZDIDTESA-N 439.508 3.951 0 1 IHAF CS(=O)(=O)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(N2CCOCC2)c1 587534302 YUQSHBDVAVOREP-QHCPKHFHSA-N 441.549 3.512 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609047 BDKLDCDQTPITSV-UUOWRZLLSA-N 445.500 4.378 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587695460 NSYMPGMEOJHIJZ-WNWIJWBNSA-N 435.120 3.984 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773152 JKPFURNDRHDHES-IVZQSRNASA-N 449.364 3.923 0 1 IHAF CC(=O)Oc1ccc([C@@]2(c3c(F)cccc3F)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962910456 XTGQRXHUZLLVEJ-GBXCKJPGSA-N 441.405 3.920 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C(C)=O 962975835 NAMOTOCKMXGLAV-QVKFZJNVSA-N 439.842 3.700 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 962979266 SDZVCLPYECUIKB-QILLFSRXSA-N 431.826 3.648 0 1 IHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963093353 BMKMGZGTZHQKSB-ICPLQIHGSA-N 428.529 3.696 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1ccnn1C(F)F)N(C(=O)c1ccccc1N)CC2 963133336 BGTBZKKGHVLNSW-IBGZPJMESA-N 428.439 3.666 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1cnc2ccc(Cl)cn12 963143270 LLAJAVZNKDGVPF-WFASDCNBSA-N 434.905 3.780 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC[C@H](Oc4cccc(Cl)c4)C3)n2)c1 1772657422 QDQQWDGYHWECCI-IBGZPJMESA-N 438.919 3.676 0 1 IHAF CN(C)CCCN=c1[nH]c(/C=C/c2ccc(S(C)(=O)=O)cc2)nc2ccc(Cl)cc12 1857581607 KRSFGGHKQWELHV-KPKJPENVSA-N 444.988 3.643 0 1 IHAF Cc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)nc(O)c2s1 1857596200 VLFGCZALTORUTC-UHFFFAOYSA-N 425.436 3.614 0 1 IHAF C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@H]1O 2356305163 BISNMYWJEPENMC-XDBDOTBZSA-N 444.591 3.796 0 1 IHAF COC(=O)CCC(=O)OCC=C(C)CC[C@@H]1C(C)=CC[C@H]2[C@@]1(C)C[C@@H](O)C[C@@]2(C)CO 2356489698 GVSSYXYWYPFQFO-PQUKWSIESA-N 436.589 3.951 0 1 IHAF COc1ccc(NC(=O)[C@H]2c3ccccc3OCC(=O)N2Cc2ccc3c(c2)OCO3)cc1 95566714 GVKZHXKYWGESHC-XMMPIXPASA-N 446.459 3.525 0 3 IHAF O=S1(=O)c2c(cccc2N2CCCCC2)O[C@H](COCc2ccccc2)CN1C1CC1 95603015 ZOVISYRGXURHHD-NRFANRHFSA-N 442.581 3.808 0 3 IHAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)[C@H](C)C2 3781113 QIHRCLRHOQGSMR-CQSZACIVSA-N 425.496 3.666 0 1 IHAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@@H](C)c3ccccc3)cc1CC2 8588888 PFGVYLMDPGSHEK-KRWDZBQOSA-N 432.524 3.664 0 1 IHAF Cc1ccc2c(c1)OC[C@H]([C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]13)O2 26153120 DKVKSKXAJRIWHG-ACKDDDMVSA-N 428.525 3.640 0 1 IHAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(F)cc1 26663068 VZRAFVNEUSVJQC-INIZCTEOSA-N 433.288 3.638 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Cl)cc(Cl)c1 58540872 ITAGWXHMZOIMAL-UHFFFAOYSA-N 433.339 3.703 0 1 IHAF COc1cc(-c2nnc3n2CCCN3C(=O)Cc2ccc(F)cc2)ccc1-n1cnc(C)c1 66112253 RNMKYAMNISOSLR-UHFFFAOYSA-N 446.486 3.566 0 1 IHAF COc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H](C)CN3)cc1 82211135 JQCYARXYGKNVRE-KRWDZBQOSA-N 442.519 3.819 0 1 IHAF COc1ccc2c(c1)C1=NN(C(=O)CO)[C@@H](c3ccc(OC(F)(F)F)c(F)c3)[C@H]1CC2 84706099 RPGVJSZQQKMKSB-XOBRGWDASA-N 438.377 3.575 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(Cc5ccc(C)cc5)C[C@@H]34)cc2)cc1 95795736 IXMIUTAHXVXLQC-UNCTUWKVSA-N 442.559 3.842 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC1CC1 100761637 ZGFXSRVXZARDSQ-TVFCKZIOSA-N 425.310 3.811 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1 113170837 SDVAHCXGDGYWFA-UHFFFAOYSA-N 430.483 3.614 0 1 IHAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@H](c2cnccn2)O3)s1 169710698 OGLLLJYRJHLVRS-GOSISDBHSA-N 435.465 3.710 0 1 IHAF C/C=C(\C)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@@H]1OC(=O)/C=C/C(C)=C/[C@H](CO)CCO 238765567 OHRGHFXATDKGOV-CUEVCEOCSA-N 434.573 3.892 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@H]1CCOC1 261102693 GSEFGWJFHUAOCL-BVSLBCMMSA-N 426.601 3.903 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)C[C@H]2C)c1 504531024 XZCQJZYHYNIVDU-ILGQIYDISA-N 438.612 3.791 0 1 IHAF biogenic COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@H](C)C3)[nH]c2n1 586968988 FKCNTUGOAPTFQC-OKILXGFUSA-N 436.541 3.816 0 1 IHAF Nc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)ccc1CC(=O)O 587250361 SJROGUOFYDKIIW-UHFFFAOYSA-N 425.080 3.964 0 1 IHAF C[C@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582493 LOIYOGSETXHDBJ-RCZVLFRGSA-N 427.412 3.699 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597305 YDBISRCXUAICTR-BWKNWUBXSA-N 432.428 3.690 0 1 IHAF CCOC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587609570 NSCOCUQDLBOFLD-BWKNWUBXSA-N 446.411 3.794 0 1 IHAF COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3ccc(F)c(Cl)c23)c1C(=O)OC 587630152 FUEMPQWGNVHGKU-UHFFFAOYSA-N 446.797 3.920 0 1 IHAF NC(=O)c1nc(-c2ccccc2)oc1-n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587660541 GTYIFBLUBFLPAV-UHFFFAOYSA-N 426.407 3.946 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587772667 FUGUTGCBXGNKIH-ODXCJYRJSA-N 435.293 3.549 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1ccc3oc(N)nc3c1)N(C(=O)c1ccccc1N)CC2 963158295 SDDQDUHIZZIQQD-QFIPXVFZSA-N 444.491 3.797 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1857540233 CKDAUWLSGDDWBI-JTAQYXEDSA-N 440.436 3.991 0 1 IHAF CC[C@H](c1ccc(Oc2ccc(OC)cc2)cc1)N(C)c1ncc2c(=N)[nH]c(=N)nc-2[nH]1 1857558583 KEDPHMYJQMWBEZ-LJQANCHMSA-N 431.500 3.585 0 1 IHAF Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@H](CO)C2)c1 1857636902 CIRINRRRKRRGOS-SFHVURJKSA-N 438.519 3.593 0 1 IHAF CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccccc3)c(=O)oc2c1 1857652760 WIEMZLCZCOQTAR-UHFFFAOYSA-N 446.463 3.775 0 1 IHAF OC[C@@H]1[C@H](O)C[C@H](NC2CCCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289803 ZUIWNJNBMHEDBR-CLAROIROSA-N 449.517 3.985 0 1 IHAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@H](CC(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@H](O)C[C@@H]12 2356482637 PYTPAVWXFBRPAE-JLFLNNJFSA-N 437.621 3.510 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356654377 SZMNSNNCTHEFOE-KVLKMASGSA-N 432.557 3.621 0 1 IHAF COc1cccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)CC2)c1 6494099 NTRWFDHDGGZCLV-UHFFFAOYSA-N 448.548 3.749 0 3 IHAF aggregator COc1ccc(-n2c(O)cc(=O)nc2SCC(=O)Nc2cccc3ccccc23)cc1 101904123 RZTSTYXYYDYTAQ-UHFFFAOYSA-N 433.489 3.831 0 3 IHAF COc1cc(C(=O)N[C@@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 199716508 PYJAHZVTLRFMTB-GOSISDBHSA-N 446.931 3.677 0 3 IHAF O=C(N[C@@H]1CCCc2ccccc21)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 9407332 SNNRVKQVFMQODW-ZOGYUUGASA-N 449.595 3.685 0 1 IHAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)NCCC3=CCCCC3)cc1CC2 9441703 LTVSOMRFBPXVMT-UHFFFAOYSA-N 436.556 3.793 0 1 IHAF O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2nsc3ccccc23)CC1 13745250 AGZPUSHGNOUMEV-UHFFFAOYSA-N 434.565 3.885 0 1 IHAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(N)=O 34799997 SAERMKUGKADQHG-QGZVFWFLSA-N 429.883 3.624 0 1 IHAF COC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)cc3)cc2[nH]1 35862083 QOARVMMUWHJBTQ-QHCPKHFHSA-N 448.866 3.670 0 1 IHAF Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccnc3F)n2)oc1C 45259804 JHWXXEJXTKUUTK-UHFFFAOYSA-N 429.521 3.962 0 1 IHAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCc3ccccc3F)ncnc21 82180606 SOFNSYPCNHXBBY-UHFFFAOYSA-N 437.475 3.648 0 1 IHAF COc1ccc(Br)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565434 KGNSOURCDMGICC-UHFFFAOYSA-N 441.684 3.626 0 1 IHAF CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@@H](CC[C@]34C[C@]13C(=O)O[C@H]4c1ccoc1)O2 95910048 ZLKNSNBMQLJCPU-SQXGZNBCSA-N 440.492 3.836 0 1 IHAF biogenic,in-vitro C[C@@H](Oc1c[nH]c(=O)c(C(=O)NC2CCOCC2)c1)c1c(Cl)ccc(F)c1Cl 96258130 LVAODJONWRLZLI-SNVBAGLBSA-N 429.275 3.870 0 1 IHAF COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OC[C@H](O)C1CC1 118221338 NNLOTBJXIMLYEB-IBGZPJMESA-N 439.899 3.844 0 1 IHAF Cc1nc2c(CCOCc3ccccc3)c(Cn3ccnc3-c3ncccc3F)ncn2n1 137643022 FFWKFXVAHOJBJD-UHFFFAOYSA-N 443.486 3.638 0 1 IHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21CN(CC(F)(F)F)C(N)=N1 141473086 KDRGBWLMLNYBLR-UYJHFMRCSA-N 446.311 3.969 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C1CCC(F)(F)CC1 148495012 NYPXLADZHKJEIQ-KRWDZBQOSA-N 436.524 3.995 0 1 IHAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)N2CC3(CC3)CN=C21 199087534 UEVLSFQRXXKYKI-UVOAEELBSA-N 443.389 3.599 0 1 IHAF CC(C)n1c(=O)nc(Nc2cccc(OC(F)(F)F)c2)n(Cc2ccc(F)cc2)c1=O 200508500 CFHUZVXARLKACN-UHFFFAOYSA-N 438.381 3.816 0 1 IHAF CCc1ccc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(C#N)c1 220220703 UAPJABKCJMAYRE-UHFFFAOYSA-N 426.523 3.908 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nc(Cl)c(Cl)[nH]3)c2)c2cncnc21 221758289 BQABVBVKGANLRU-UHFFFAOYSA-N 444.282 3.920 0 1 IHAF CN1CCCN(c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccccn3)cc2)CC1 299820192 GHGBFPBBUQOBQU-UHFFFAOYSA-N 429.524 3.728 0 1 IHAF Fc1ccc(-n2nnc(-c3nc4cc(I)cnc4[nH]3)c2C2CC2)cc1 587168713 NEEICADNOYZBPF-UHFFFAOYSA-N 446.227 3.827 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OC4=NS(=O)(=O)c5ccccc54)cc1)[C@@H](C2)C3=O 587449245 BYROJCGPEBJAMW-FDDCHVKYSA-N 447.468 3.712 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21 587493564 SABAEMWBMSFQSD-YFBXQHAESA-N 441.549 3.698 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568258 BDMYCQRZYBRAJR-BWKNWUBXSA-N 433.460 3.878 0 1 IHAF COc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc(OC)c1O 587657301 XZPARAFYFLKANJ-UHFFFAOYSA-N 438.386 3.753 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587735990 YJLIFHFUWJOFIK-GIPWTMENSA-N 438.268 3.903 0 1 IHAF COC(=O)C1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1 587736548 WIBCUQFOSSWXJG-FVINQWEUSA-N 436.252 3.954 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587739257 AEODHKNLZAGTIC-DYXDTQHNSA-N 435.337 3.519 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587759626 HGVULQRQSRGXMQ-UVQUFPMPSA-N 447.348 3.924 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587791218 JIXMMYHDGXYTBC-HXPMCKFVSA-N 432.330 3.670 0 1 IHAF C[C@H]1CCc2cc(C(=O)N(C)Cc3cccnc3)ccc2N1C(=O)c1ccc(O)cc1O 653674052 KLQHYYHEUCEROZ-INIZCTEOSA-N 431.492 3.747 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C(C)=O 962975833 NAMOTOCKMXGLAV-BTYIYWSLSA-N 439.842 3.700 0 1 IHAF CC(=O)Oc1ccc([C@]2(c3cncc(Br)c3)NCCc3ccc(O)cc32)cc1 963340429 HBRCDZXGGJSCSO-JOCHJYFZSA-N 439.309 3.913 0 1 IHAF CC1=C([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@@H](c2ccccc2Cl)CC(=O)N1 963494192 YDTRDEYBFOQXLU-YLNUKYHNSA-N 440.927 3.746 0 1 IHAF CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CC2)NC(=O)C2CCCCC2)cc1 1857544725 WTIVOZJPVSPNMJ-FQEVSTJZSA-N 449.617 3.567 0 1 IHAF COc1cc(F)c(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c(F)c1 1857581503 LBQVEWWZBVOANY-UHFFFAOYSA-N 449.461 3.790 0 1 IHAF CC=C(C)C(=O)O[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@]1(C)C1CCCC1 2356313073 PDXFAIVRSNOIAK-GBXCKJPGSA-N 428.481 3.753 0 1 IHAF COC(=O)CCC(=O)[C@]12C(=O)N[C@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@@H]2C=C(C)CCC(=O)O 2356326349 WXMBEWOWWVNEJV-SZQRUWIXSA-N 447.572 3.679 0 1 IHAF COc1cccc(N2CCN(C(=O)c3ccc(C[S@](=O)c4ccccc4C)o3)CC2)c1 9117869 WUMTZNSOJRLXMN-WJOKGBTCSA-N 438.549 3.867 0 3 IHAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791218 VXBJQRITRYQUSQ-VXKWHMMOSA-N 442.531 3.958 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1 26273310 PQMWKFYZTYNPLG-ZODMCCGTSA-N 447.579 3.735 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccncc1 28338582 ZPTFWAOJOHQVHT-DCLXLUIPSA-N 447.560 3.806 0 1 IHAF CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1 35308560 DZAVNSDHPJBMQG-UHFFFAOYSA-N 442.466 3.737 0 1 IHAF CC1(C)C=Cc2c(cc3occ(-c4ccc5c(c4)[C@@H](O)[C@H](C(C)(C)O)O5)c(=O)c3c2O)O1 36465065 VPGYLQVOIUEAJO-DHIUTWEWSA-N 436.460 3.915 0 1 IHAF biogenic CNC(=O)[C@@H]1Cc2c([nH]c3cc(Cl)ccc23)C2(CCN(CCc3ccccc3)CC2)N1 45321747 IZVJGHOBHCELDF-QFIPXVFZSA-N 436.987 3.615 0 1 IHAF biogenic COCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cccc(C)c2)n1 82145701 WPAYBZUXSMAKLQ-UHFFFAOYSA-N 434.496 3.559 0 1 IHAF Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n[nH]1 84635208 RMRKDMGWEDWQSO-RBUKOAKNSA-N 431.531 3.611 0 1 IHAF O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1 95586268 QYWLCGURHJOURE-UHFFFAOYSA-N 431.456 3.626 0 1 IHAF O=C(Nc1cccc(-c2ncnc3nc[nH]c23)c1)c1cccn(-c2cccc(F)c2)c1=O 95601820 PWDNNNXEVMXDDT-UHFFFAOYSA-N 426.411 3.562 0 1 IHAF O=C(NC[C@@H]1CC[C@H]2[C@H](CN2Cc2ccc(Oc3ccccc3)cc2)O1)C1CCOCC1 95797431 APRLSSRBLMWTSJ-SDHOMARFSA-N 436.552 3.754 0 1 IHAF COc1cc(-c2ncoc2-c2ccc(OC)c3c2ncn3CCCO)cc(OC)c1OC 96931663 GOVQKJKPORRNMI-UHFFFAOYSA-N 439.468 3.775 0 1 IHAF NC(=O)c1cc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc([C@@H](O)CO)n1 114602515 ULQCPFPPZVTYMK-IBGZPJMESA-N 434.370 3.564 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCC[C@]3(CCCNC3)C2)cc1)N1Cc2ccc(F)cc2C1 166494791 WWSSOVNIJGZLOV-VWLOTQADSA-N 436.531 3.979 0 1 IHAF C[C@@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169354638 CHUKXJUVKMGSDF-XXMUNEJQSA-N 443.385 3.994 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OC2CCC3(CCCC3)CC2)cc1F 216201406 WCQQRTDOBOQXQQ-UHFFFAOYSA-N 432.945 3.897 0 1 IHAF COc1cc(Nc2ncc(F)c(Nc3cc(Cl)ccc3C(N)=O)n2)cc(OC)c1OC 299855665 BEOUFDUDVWXYGM-UHFFFAOYSA-N 447.854 3.881 0 1 IHAF O=C(Nc1ccccc1)c1c(NCCO)cc(-c2cccc(Br)c2)oc1=O 473153373 BDZKCPFWODPSNK-UHFFFAOYSA-N 429.270 3.726 0 1 IHAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3c(F)cnc(Br)c3[nH]2)c1 586930651 OBNMRQZSGZTJQC-UHFFFAOYSA-N 427.299 3.557 0 1 IHAF CN(C)S(=O)(=O)c1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)o1 586931703 JUWBDYOEQIRFSW-UHFFFAOYSA-N 449.124 3.598 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)ncc2[nH]1)c1ccc2c(c1)OCCO2 586950486 XHXNBTIODYFSPY-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3cc(Br)cnc3[nH]2)cc1OC 586975635 OOAJFDSZPLPWLL-ZDUSSCGKSA-N 442.111 3.548 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@H]2CN1 586989170 ADOVDSZEWVFADJ-AXHNFQJDSA-N 428.488 3.723 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc3cn[nH]c3cc2[nH]1 587109099 SCLQGYQBOBHDQJ-MRXNPFEDSA-N 435.431 3.984 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)CC2=O 587492349 OFQYHYCXFLANGC-GTYOFVGBSA-N 446.521 3.567 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1cc(F)c(F)cc12 587574154 ZDRXQELKUOKXDR-KNQAVFIVSA-N 444.411 3.705 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581842 JFIBYSCPJCJOAM-NCDVJINYSA-N 443.455 3.787 0 1 IHAF CCCC[C@]1(CC2OCCO2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963150023 PUIYXNLACJNLGC-VLIAUNLRSA-N 426.535 3.538 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccc(OC)c2)c2cccc(Br)c2CCN1C 963289099 JPDUPGZCKQDMIJ-QFIPXVFZSA-N 446.341 3.977 0 1 IHAF COC(=O)[C@@H]1[C@H](C)CC(=O)C[C@@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963832702 ROJIHOYYRIJYOR-DLWYOUKJSA-N 432.520 3.876 0 1 IHAF O=C1[C@@H](N2CC[C@H](c3ccc(O)cc3)[C@@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772583343 HHJUWULCHBPNME-HKBOAZHASA-N 434.458 3.922 0 1 IHAF COc1cc2c(cc1OC)CN(C(=O)c1onc(-c3ccc(F)cc3)c1[C@@H](C)O)CC2 2356303583 YKCBQFIOPNAHQX-CYBMUJFWSA-N 426.444 3.750 0 1 IHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@]12C)C(C)(C)O3 2356378693 TWJNBXBSOPSJCB-BQSXCUODSA-N 442.552 3.908 0 1 IHAF Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1 2467068 NYSCSBRREHBSOY-UHFFFAOYSA-N 435.347 3.559 0 3 IHAF CCc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1 9837829 KJQLXHTWKJPHSY-UHFFFAOYSA-N 427.526 3.996 0 3 IHAF CC(C)c1nc(C(=O)N2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)cs1 13596679 LCYFXGRJFGYHPP-SFHVURJKSA-N 428.602 3.995 0 3 IHAF C[C@@]12C(=O)N(Cc3ccco3)CC(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1 61949413 ZJFTYTYJQFBXBC-IQMDFIRISA-N 428.488 3.756 0 3 IHAF CC(C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br 96019408 APSVTHXCGJVKJJ-UHFFFAOYSA-N 449.374 3.688 0 3 IHAF CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4cnc[nH]4)cc3)cncc2s1 13864435 BVCLTERVHSQEQJ-QPJJXVBHSA-N 447.520 3.543 0 1 IHAF Nc1nc(N)c(-c2ccc(NC(=O)Cc3cccnc3)cc2)c(COCc2ccccc2)n1 14970717 MFCPBMNBYFSYKR-UHFFFAOYSA-N 440.507 3.601 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28338055 YPQCBLMXONCPEU-FEAKQIBJSA-N 429.760 3.894 0 1 IHAF Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 28526096 VYIGMHGPPXZYPW-JCISHKRCSA-N 443.551 3.714 0 1 IHAF C/C=C/C=C/C=C/[C@@H](O)[C@H](C)[C@@H](CC[C@@H](C)[C@H]1OC(=O)C=C[C@H]1C)OP(=O)(O)O 38322100 PQNNIEWMPIULRS-RHHSYHSASA-N 428.462 3.684 0 1 IHAF in-vitro CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)cc1I 73198611 HBHKUPUWRATWLQ-IDCNUPLLSA-N 427.326 3.983 0 1 IHAF O=C(NCC1CCCCC1)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081185 ILQHLZKDUPUBTM-GOSISDBHSA-N 439.512 3.619 0 1 IHAF CCCCOC(=O)COC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081652 URCSMKAOFCQKDR-INIZCTEOSA-N 445.541 3.625 0 1 IHAF CC(=O)N1CCN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2cccc(C)c2)CC1 82216752 QVEICXOLKKHHNV-UHFFFAOYSA-N 435.572 3.749 0 1 IHAF OC[C@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95874687 ORMVNUUTXAJIFU-ZNZIZOMTSA-N 432.543 3.707 0 1 IHAF CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2cccc(Cl)c2)CC1 96938979 NPSGNDVZGHYSBO-UHFFFAOYSA-N 445.945 3.808 0 1 IHAF O=C(OC1CCNCC1)c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2(=O)=O 141823969 IFGSDDKTORWTCZ-UHFFFAOYSA-N 443.912 3.578 0 1 IHAF O=C1CCCN1c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143502004 XDCXRUYDNMXOLS-OAQYLSRUSA-N 446.507 3.996 0 1 IHAF O=C(CN1CCCCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 165805693 CIJXFJOJHAGOAW-UHFFFAOYSA-N 445.567 3.731 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4ccccn4)c3)C2)cc1 169709801 RPOMHWMSEPOWSW-MHECFPHRSA-N 432.524 3.910 0 1 IHAF CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 205473237 HWJZREMJMSSZCC-OPWBJGKSSA-N 432.564 3.882 0 1 IHAF COC(=O)N1CCc2c(nc(-n3c(CN)cc4ccccc43)nc2NCc2ccccc2)C1 218996921 MQTHILNXFTWCKQ-UHFFFAOYSA-N 442.523 3.616 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)[C@H](O)[C@@H](O)[C@]5(C)[C@@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CO2 255268033 SRTGQBIWSBCVSM-XZQLKIIMSA-N 448.644 3.735 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587183878 KMNNEZQUYMJBIX-MRVPVSSYSA-N 435.162 3.966 0 1 IHAF Cc1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c2c(C)nn(C)c2n1 587657531 ZFTMGQPHZCJIBG-UHFFFAOYSA-N 445.429 3.929 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2cnn(C)c2)(C(F)(F)F)N1 587706826 RLXIZNUGIXWUGD-XXFAHNHDSA-N 434.231 3.887 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587771178 VZMPQULCQBQYPO-JEOXALJRSA-N 427.314 3.875 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(OC(F)F)c2)c2cc(OC)ccc2CCN1C(C)C 962094065 VQMHLVFGWTVBFH-DEOSSOPVSA-N 447.478 3.939 0 1 IHAF CC(C)(C)OC(=O)N1CC(C)([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)C1 962656617 BLQDJEHFJXYUFD-KOSHJBKYSA-N 425.529 3.632 0 1 IHAF CN(C)c1ccccc1C1(c2ccccc2N(C)C)N[C@H](C(=O)O)Cc2cc(F)ccc21 962911087 OOGLOZWNPFQBLX-QFIPXVFZSA-N 433.527 3.849 0 1 IHAF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(OC)c(C[S@](=O)CC(=O)O)c1 963237686 YSJWWUWSDPYCOP-VSWVMGKQSA-N 429.582 3.949 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4cccc(Cl)c4)CC3)n2)c1 1772639976 GZYPTHXIORGABC-UHFFFAOYSA-N 438.919 3.676 0 1 IHAF C[C@@H]1[C@H](c2ccccc2)O[C@@](O)([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CN1C 205700185 BPRFUAULRXUBAO-LALUYCJQSA-N 426.557 3.903 0 3 IHAF CS(=O)(=O)c1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 13443534 MFAUISNSRCVPAJ-UHFFFAOYSA-N 447.576 3.696 0 1 IHAF Cc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 28819220 FEDPGAGFCOIMEX-UHFFFAOYSA-N 425.435 3.922 0 1 IHAF NCCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 28901061 IGODIYJKZLOCRX-UHFFFAOYSA-N 445.502 3.875 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1 45287820 GIKMPAPHLXAGHY-JOCHJYFZSA-N 445.450 3.985 0 1 IHAF Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12 73198447 KYUSQYYNVXPYRV-AATRIKPKSA-N 430.512 3.721 0 1 IHAF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccco3)n2)cc1OC 82142537 RLPGOJYUWDGYLO-UHFFFAOYSA-N 436.512 3.669 0 1 IHAF CCCn1ncc2nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc3c21 82158032 ZAVIFQMSACOIGK-UHFFFAOYSA-N 432.444 3.797 0 1 IHAF COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc2c1OCO2 84654943 VEIPJJWEVPDZPO-UHFFFAOYSA-N 449.488 3.803 0 1 IHAF C[C@@H]1C/C=C/C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 95664312 VYMVFFWJSQISGH-ZXMDVHLSSA-N 436.508 3.851 0 1 IHAF O=C1CCCc2cccc(NC(=O)[C@H]3CC[C@H](N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)CC3)c21 101472742 STZHJWWJMHAPHU-BPMGVFEWSA-N 434.536 3.734 0 1 IHAF COC(=O)C(=O)O[C@@]1(C(C)=O)C[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 102943177 BUCYCYBQXGGILI-VJGNERBWSA-N 442.467 3.652 0 1 IHAF COC(=O)c1ccc(COc2ccc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)cc2)cc1 117730199 BWCYBKOHQWMMEA-DEOSSOPVSA-N 446.503 3.965 0 1 IHAF N[C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1 142049214 ULJRYBNDRRRMBJ-ZJSXRUAMSA-N 448.579 3.827 0 1 IHAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NCc2nc(C3CC3)no2)cn1 143237495 ZJSBUMFNEAUGSZ-UHFFFAOYSA-N 431.452 3.814 0 1 IHAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CC1 169706654 YQWSVHFHZUWHJT-UHFFFAOYSA-N 443.559 3.816 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ncc4ccccc43)c2)c2cncnc21 169707671 NNEUJDOKPSROCC-UHFFFAOYSA-N 439.479 3.627 0 1 IHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC[Si](C)(C)C)cccc3nc2-1 195468716 SYXGVIWFCCQOEK-VWLOTQADSA-N 448.595 3.960 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3)C2)cc1 261146298 NYUDTEMDIGEGOT-KLHJMIIUSA-N 431.483 3.970 0 1 IHAF C[S@@](=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)Cc3ccc(Cl)cc3)c2)nc1 473170929 SVPQUPSWLCKQIP-MUUNZHRXSA-N 448.953 3.699 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(N)=O)cc3[nH]2)C[C@H](C)O1 586968609 PLHVSDRICFZRNR-KBPBESRZSA-N 448.552 3.511 0 1 IHAF CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587226015 OCCAHHKMJZYEON-LJQANCHMSA-N 427.917 3.721 0 1 IHAF COc1cc(O)c2c(c1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)c1cc(C)cc(O)c1C2=O 587404544 XRNSTKCIVJBMKO-VWLOTQADSA-N 431.444 3.759 0 1 IHAF COc1cc(C[C@](C)(C(=O)O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1O 587661247 VHCNOKFRXMKCBE-RUZDIDTESA-N 448.450 3.959 0 1 IHAF COC(=O)C1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1 587736552 WIBCUQFOSSWXJG-SBKAZYGRSA-N 436.252 3.954 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587756151 QCGCLRNOESWOTQ-NSPYISDASA-N 436.281 3.958 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587794743 GNNSEJWRQPCLLL-LRTDBIEQSA-N 438.337 3.508 0 1 IHAF COc1c(CN2CCC(C(=O)NC(C)(C)C)CC2)cccc1NC(=O)c1cncc(C)c1 1772569939 WMBCXOPJUJPDTH-UHFFFAOYSA-N 438.572 3.778 0 1 IHAF O=c1cc(-c2ccc(N3CCNCC3)cc2)oc2c(OC3CCCCC3)c(O)cc(O)c12 1857563573 VPMVRDJUFFTXQF-UHFFFAOYSA-N 436.508 3.992 0 1 IHAF Cc1ccc2c(c1)CCc1c([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@H](C)F)n3)ncn1-2 1857590603 JHAHIJMQOMFIBB-YZVOILCLSA-N 436.491 3.926 0 1 IHAF COc1cccnc1NC(=O)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857637555 ODKHMTPCANXJBC-HSZRJFAPSA-N 441.491 3.682 0 1 IHAF CCNC(=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 2356321708 LZQHVUJJOZYPFY-YBLHFWPGSA-N 435.634 3.511 0 1 IHAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@H]1C(=C3)OC(=C2OC(=O)C(C)=C2OC)[C@H]1C 2356448586 IBTINVNISWQTJB-UKRMYXRMSA-N 439.552 3.938 0 1 IHAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc(C3=NCCO3)c(CO)c1O2 2356630682 ZSDLLDNVSGVBTP-DRGGHITNSA-N 429.557 3.568 0 1 IHAF CCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 2662632 YYGYVECHOYGHIP-INIZCTEOSA-N 442.459 3.896 0 3 IHAF C[C@H](O)[C@H](Cl)[C@@H]1C[C@@H]1C1=C(Br)[C@@H]2O[C@@H](C=C=CBr)C[C@@H]2O1 14617104 NPYXITOJUNTZLO-GWBAWERNSA-N 440.559 3.837 0 1 IHAF biogenic COc1ccc([S@](=O)Cc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)o2)cc1 20514973 ZLHANHYGSBUIBF-PMERELPUSA-N 430.570 3.687 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccccc1)[C@H](c1ccccc1)CN2 82208503 YDDYBOTVEIYCCW-FQEVSTJZSA-N 430.533 3.747 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82209892 AXGBDDJXUVDFIT-RTWAWAEBSA-N 434.577 3.783 0 1 IHAF COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 95796249 JNOYTBHGHFWDJH-XNMGPUDCSA-N 444.575 3.919 0 1 IHAF Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCN1CCN(C)CC1 96938985 URDSNEREAIMUJJ-UHFFFAOYSA-N 439.554 3.853 0 1 IHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 100406152 UIUFUQZCCYEGES-JTAQYXEDSA-N 435.524 3.907 0 1 IHAF Nc1nccc(-c2cn(CN3C(=O)c4ccccc4C3=O)c3ccc(Br)cc23)n1 103297200 UGOFXRRZLMUGSF-UHFFFAOYSA-N 448.280 3.697 0 1 IHAF Cc1nc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)sc1C 168496198 DGPAOPQUGYCMLX-IYWMVGAKSA-N 442.629 3.519 0 1 IHAF COc1ccc2nc(N3C(=O)C(=O)[C@@H](C(=O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 169691851 XWDZCUNHPPMTJK-MSOLQXFVSA-N 436.445 3.955 0 1 IHAF COc1cccc2[nH]c3c(c12)CCN(CCCCNC(=O)C1=NCc2ccccc2C1)C3 169721066 BURMBJGIJZXZNP-UHFFFAOYSA-N 430.552 3.628 0 1 IHAF Cc1ccc(-c2noc(C3CC4(C3)OC[C@@H](C)O4)n2)cc1NC(=O)c1cnc2ccccn12 206115875 BFENDVJZXZZBMZ-HAQQTFLXSA-N 445.479 3.954 0 1 IHAF COC[C@@H](C)c1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1 220658670 SIXQNSLYMZXLPF-GFCCVEGCSA-N 426.912 3.859 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](C)CN(C)C)c1 299883805 SAEMMZLCFRKKHF-UWSIMGETSA-N 439.556 3.642 0 1 IHAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 586946876 QXTDRJODMAKQPQ-UHFFFAOYSA-N 428.739 3.672 0 1 IHAF O=S(=O)(c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1)C(F)(F)F 587006277 CMPFOQHVMIUEDZ-UHFFFAOYSA-N 445.220 3.934 0 1 IHAF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c2C1 587033580 IYMXEWMQAVFZMN-UHFFFAOYSA-N 435.527 3.831 0 1 IHAF Cc1cc(Br)c2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587201616 ADZTTWBPEKGHJJ-HNNXBMFYSA-N 432.274 3.556 0 1 IHAF CC1=C[C@]2(CC(=O)N1C[C@@H]1CCCO1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587343102 RQJTXWPEVBBPFU-DNVKUUNQSA-N 437.467 3.944 0 1 IHAF CN(C)C(=O)COc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570478 IYCVOEDXLGSBCU-RDGATRHJSA-N 433.460 3.736 0 1 IHAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606673 IQAMCPGNVZQSLS-UGKGYDQZSA-N 425.462 3.641 0 1 IHAF CCOC(=O)Cc1[nH]c2ccc(F)c(Cl)c2c1OCCN1C(=O)c2ccccc2C1=O 587631942 NDFPDSJUUAISJQ-UHFFFAOYSA-N 444.846 3.741 0 1 IHAF CN(C)CCCNC(=O)c1ccc(-c2cn3c(-c4ccc(N(C)C)cc4)cnc3cn2)cc1 653682843 PZHQBBUPKJQYTN-UHFFFAOYSA-N 442.567 3.811 0 1 IHAF COc1ccc2c(c1OC)C1(CCN(CC(=O)OCc3ccccc3)CC1)N(C)[C@@H](C)C2 962640163 ZCVGNPBRKKPNMO-IBGZPJMESA-N 438.568 3.615 0 1 IHAF CC1=C[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cccc(F)c2N1CC(=O)O 962760093 CXGIPWHNUQVCLZ-LAUBAEHRSA-N 434.389 3.523 0 1 IHAF CC1(C)Cc2occ(C(=O)O)c2[C@@]2(C1)N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973233 JRVGNMHAXBDHPW-MPBGBICISA-N 425.815 3.724 0 1 IHAF COC(=O)C1=C(COCC(F)(F)F)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857566008 HXTOAJNEEDNNKB-GOSISDBHSA-N 443.422 3.553 0 1 IHAF CCOC(=O)[C@H](C)[C@@H]1CC[C@H](C[C@H](CC)OC(=O)[C@H](C)[C@@H]2CC[C@@H](C[C@@H](O)CC)O2)O1 2356716059 ARDYSKFJCQGKCQ-GIFKPNJNSA-N 442.593 3.790 0 1 IHAF COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1 4238200 CZXZFHGCGMJLDC-LJQANCHMSA-N 447.470 3.924 0 1 IHAF COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(NC(=O)c2ccccc2F)c1 11995619 ZXBZXZROUYTGID-UHFFFAOYSA-N 436.439 3.803 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)C[C@@H](CCN)CC4)C(=O)NC2=O)c2ccccc21 13861110 VPGBMUFQHVRQOP-MRXNPFEDSA-N 438.531 3.611 0 1 IHAF CCOc1ncccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 45230318 SUXGUNQQXSCSBT-NRFANRHFSA-N 447.539 3.666 0 1 IHAF O=C(O)C[C@@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc2ccccc12 62224180 DDZWFSAIDPIZCE-HSZRJFAPSA-N 445.519 3.536 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82069170 PZXJZFAPFMIMMM-NHCUHLMSSA-N 449.576 3.789 0 1 IHAF COc1ccc2c(c1)[C@H](NC(=O)C(F)(F)F)C[C@H](O)c1cc(OC)c(OC)c(OC)c1-2 84615814 XBIHDRYIUHKZRP-CABCVRRESA-N 441.402 3.545 0 1 IHAF Cc1noc(C)c1C(=O)Nc1cccc(Oc2ccc3nc(NC(=O)C4CC4)cn3n2)c1 95605806 CGSVYSZSZILCSK-UHFFFAOYSA-N 432.440 3.727 0 1 IHAF CN(C)C(=O)c1cccc(-c2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccn2)c1 96176075 NBMRCGINQCAOHS-UHFFFAOYSA-N 442.519 3.754 0 1 IHAF CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@H]2O5 100982981 APFIBTMKZJWVHH-OVKADUIGSA-N 427.585 3.634 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(C)(=O)=O)(C3)C2 101102641 ULLPKOZNMAWTIP-XFNGAMCFSA-N 443.968 3.745 0 1 IHAF CC1(C)Oc2ccc(-c3ccccc3OC(F)(F)F)cc2[C@]2(COC(N)=N2)C12COC2 149355378 DXUBDEWFIYBFBX-OAQYLSRUSA-N 434.414 3.980 0 1 IHAF O=C1N(c2ccc(OC(F)(F)F)cc2)CC[C@@]12CC[C@@H](O)[C@H](OCC(F)(F)F)C2 169702037 PPWLUVUZMIXMJC-IIAWOOMASA-N 427.341 3.801 0 1 IHAF NC1=N[C@@](c2cc(NC(=O)c3csc(C(F)F)n3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226079895 QDHSVFNSCJPDEW-UISHXFLQSA-N 432.374 3.666 0 1 IHAF COC(=O)/C1=C\[C@H](OC(C)=O)C/C(C)=C/C=C(/C(C)C)C[C@@H](O)/C(C(=O)OC)=C/CC1 238733604 KBQKZBYGDQCBTJ-NPVOAUDJSA-N 434.529 3.581 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299881532 ODTQUJWWEVJRQO-LJGDZFJRSA-N 444.531 3.897 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@@H]2CCCC[C@@H]21 586962515 XIJCVXMZGBNOSU-MRFFXTKBSA-N 437.525 3.839 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(NC(N)=O)cc4)nc3c2)cc1 587243094 FIFGFGGOTKVIQN-UHFFFAOYSA-N 437.481 3.530 0 1 IHAF CNS(=O)(=O)c1sccc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369354 GGZNELWBTBUAKH-WIYYLYMNSA-N 447.509 3.775 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587515852 WGNZUADAQHJZAJ-UTKZUKDTSA-N 442.556 3.663 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccncc3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587765497 CQOHFGDQLLXBOC-ZQWRNJAYSA-N 430.321 3.753 0 1 IHAF COc1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc(OC)c1O 587785057 KDTUQHHRDOADSO-UHFFFAOYSA-N 429.068 3.873 0 1 IHAF CC(=O)O[C@H]1C[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@]12O 2356475061 NKANCEACKQLYCR-MPWDCXDASA-N 444.568 3.784 0 1 IHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)NCCc1ccccc1F 95605641 UOKZHXOELFYVFC-HSZRJFAPSA-N 445.494 3.769 0 3 IHAF CCc1ccccc1NC(=O)CSc1nc2nnc(C)c-2c(N)n1-c1ccc(OC)cc1 100623004 REBJBCDRPIQQEE-UHFFFAOYSA-N 448.552 3.960 0 3 IHAF CCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@@H](C)C3)c(C)c2)[C@@H](C)C1 199272153 IGBTXVZABYDLIC-GOTSBHOMSA-N 449.643 3.946 0 3 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 777206 ZJIGAZVUAPZGGH-QGZVFWFLSA-N 438.524 3.990 0 1 IHAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 2487516 UDYODQOQCZTJPP-QFIPXVFZSA-N 439.556 3.686 0 1 IHAF Cc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)cc1 8596994 XMTQMHJZQVWJHW-UHFFFAOYSA-N 441.553 3.728 0 1 IHAF Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)CC1 13745843 CQUQFVPNFARAPT-JOCHJYFZSA-N 446.473 3.819 0 1 IHAF O=C(Nc1cccc2c1O[C@H](c1nnn[nH]1)CO2)c1ccc(OCCc2ccccc2)cc1 28008017 KEBUCTJWAGUREK-NRFANRHFSA-N 443.463 3.586 0 1 IHAF CCCN1N=C2/C(=C/c3ccc(OC)cc3)CS(=O)(=O)C[C@@H]2[C@@H]1c1ccc(OC)cc1 29308478 INTWOKUWVTXFHN-SSKBKNQGSA-N 440.565 3.955 0 1 IHAF O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1 84713925 OVBRVYHGBQUXHR-IEBWSBKVSA-N 442.926 3.822 0 1 IHAF OC[C@H]1[C@@H](c2ccccc2)C2(CN(Cc3nccs3)C2)N1Cc1cc(F)ccc1F 95668592 QEMQPSVNZJOIKU-RBBKRZOGSA-N 427.520 3.636 0 1 IHAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccc(F)cc5)C[C@@H]34)cc2)cc1 95871392 VHRXQFCVUUZWJJ-KYPHJKQUSA-N 444.506 3.612 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(N2CCc3ccccc32)cc1C(F)(F)F 146093566 ZXUZAPJTRDGBSY-INIZCTEOSA-N 426.460 3.857 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cccc(F)c2[nH]1)c1ccc2c(c1)OCCO2 586949858 DAEJRYBCMQKLEP-UHFFFAOYSA-N 425.441 3.941 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cc(F)cc(F)c3[nH]2)c1 586950849 DTWZSODQLYSLPC-UHFFFAOYSA-N 428.258 3.711 0 1 IHAF O=C1CCc2cc3nc(CCC[S@@](=O)c4ccc(Br)cc4)[nH]c3cc2N1 586958103 CPPFVZQLHDBZOC-AREMUKBSSA-N 432.343 3.951 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(OC)ncc4[nH]3)ccc2s1 587034187 QOIQXBCRXYZPQR-UHFFFAOYSA-N 440.481 3.513 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc(OC)cc5[nH]4)nc3n2)cn1 587130941 RNRXAFHEADIWJI-UHFFFAOYSA-N 438.442 3.615 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc3c(c1)NC(=O)CO3)(c1ccccc1C(=O)O)O2 587401936 TYBLRLNJYIPFNK-VWLOTQADSA-N 444.443 3.515 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(CCOc4ccc(I)cc41)[C@@H](C2)C3=O 587428990 SACYKLVAQPCNAY-IFXJQAMLSA-N 434.229 3.725 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587719020 JZGNSKFYMMJKPJ-YYSFKGJASA-N 430.268 3.632 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](C(=O)c2ccc(N3CCOCC3)cc2)N1 587772582 ICBVLIPGHLBGNQ-RNODOKPDSA-N 433.321 3.883 0 1 IHAF CC(C)Cc1cc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)on1 618017130 GDCVHWDDIXIRNI-UHFFFAOYSA-N 433.936 3.914 0 1 IHAF CCCOc1nccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)[nH]nc12 653799911 GJDLFYRREIKBMM-UHFFFAOYSA-N 447.413 3.542 0 1 IHAF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(F)ccc2N2CCOCC2)N1 962705034 IZHYMEAMVCUYCW-IEBWSBKVSA-N 442.384 3.509 0 1 IHAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033166 QBCXQMOMHPAZLR-QMHKHESXSA-N 437.540 3.863 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1c(F)cccc1Cl 4296298 VPBNZFDKJVNLQJ-RBBKRZOGSA-N 443.906 3.700 0 1 IHAF Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1CO 13801700 JUQHCLFCQGFNQE-UHFFFAOYSA-N 449.554 3.824 0 1 IHAF O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1 14954857 FNDDITSMOQUAJX-UHFFFAOYSA-N 425.558 3.915 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3ccco3)cc2)cc1)C(=O)O 28563108 XCXAYHJOTCYNHW-HXUWFJFHSA-N 443.477 3.553 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)Cn1ccnc1 29565943 VXAFUEXPWHBEQW-CQSZACIVSA-N 443.866 3.811 0 1 IHAF O=C1Nc2ccc(-c3cn[nH]c3)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45262111 WTGVCLMUVPTMSM-IBGZPJMESA-N 434.349 3.966 0 1 IHAF O=C(C(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)c1c[nH]c2ccccc12 45287302 XCOUKJBXHYFHQZ-UHFFFAOYSA-N 430.291 3.642 0 1 IHAF Nc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82075355 QUJSUVNKAQKWIJ-IBGZPJMESA-N 446.532 3.643 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82207699 XGOAFONNLNQCCN-OBABYMFPSA-N 442.478 3.954 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2cccc(C)c2)n1 82216820 DELZLBXIXJOFHS-UHFFFAOYSA-N 437.931 3.583 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@H](CO)N3C)cc1 95878218 WGQKJQOHGJDIFW-TUSQITKMSA-N 429.520 3.771 0 1 IHAF COc1ccc(CNC(=O)c2ccccc2CN(C)Cc2cccc(OC)c2C(=O)O)cc1 95921394 OZXTYFPVKCOLRF-UHFFFAOYSA-N 448.519 3.964 0 1 IHAF in-vitro O=C1C[C@@H](c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 101029900 KRKQZVWWDLJDAN-IBGZPJMESA-N 427.435 3.700 0 1 IHAF CCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(C)=O)CC(C)(C)O2 104398656 PJHZZQUEJKFJEN-OAQYLSRUSA-N 443.588 3.680 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4CN(C)C[C@H]4c4ccccc4F)ncc23)ccn1 261078676 BINPOMFRZUWTSI-GHTZIAJQSA-N 445.502 3.687 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2 299883148 QVWREUAHNLPDHG-CMGIJEPMSA-N 441.480 3.820 0 1 IHAF CCN1N=C(Br)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc3c(cc21)OCO3 587374809 ZHMLAJWWOXBTDA-HXUWFJFHSA-N 444.285 3.715 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3nnnn3C)c(OCC)c1)CC2=O 587473988 BKXSWTMGTUOGMB-HXUWFJFHSA-N 438.484 3.552 0 1 IHAF CCOC(=O)C1=C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587609571 NSCOCUQDLBOFLD-OFVILXPXSA-N 446.411 3.794 0 1 IHAF CC(C)OC(=O)c1ncccc1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962691725 CSQMLWPOWMOCCY-OXJNMPFZSA-N 440.393 3.667 0 1 IHAF CC1(C)Cc2occ(C(=O)O)c2[C@@]2(C1)N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962973232 JRVGNMHAXBDHPW-FKIZINRSSA-N 425.815 3.724 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cnn(-c3ccccc3)c2C)N[C@H]2CC[C@H]2c2ccc(OC)cc21 962992604 HXIVUMKJMMBWTP-AMZDPNTKSA-N 445.519 3.680 0 1 IHAF CN1CCC(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1 1857578709 VBYSHDKIGCBESN-UHFFFAOYSA-N 429.528 3.507 0 1 IHAF CCOC(=O)N1CCc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCCO3 1857635823 GBWIQPVDLCJJLD-NRFANRHFSA-N 429.469 3.588 0 1 IHAF Cn1nnc2cc([C@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21 1911580114 HQMUAYQNXJIIGH-JOCHJYFZSA-N 440.503 3.773 0 1 IHAF C[C@H](O)C[C@@H]1C[C@H](O)CCCCCCCCCCCC[C@@H](O)C[C@H](O)C=CC(=O)O1 2356814604 CJPMQHIEMPGDOF-VJFDXUIRSA-N 428.610 3.783 0 1 IHAF COCCC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)NCc2ccc(OC)cc2)C[C@@H]1C(C)C 2356868434 XBLDBFASICYBSZ-FUPPJEDESA-N 430.589 3.709 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4057607 UFOYWIYLZHUQFL-ZEQRLZLVSA-N 432.568 3.547 0 3 IHAF COCc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)o1 12764030 HKTIAQBCYBHUOK-QHCPKHFHSA-N 438.528 3.786 0 3 IHAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCC2CCCCC2)C(=O)N1Cc1ccc(F)cc1 95602415 QSKWHPZPRWMQFA-FQEVSTJZSA-N 443.563 3.623 0 3 IHAF COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)s2)cc1 3973680 ZAMDOHCMZRPYMW-LJQANCHMSA-N 446.550 3.873 0 1 IHAF O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1c[nH]c2ccccc12 13476860 QVYKRCVCIBUXJM-JOCHJYFZSA-N 427.460 3.846 0 1 IHAF COc1ccc(NC(=O)NCCC2CCN(C[C@@H]3COc4ccccc4O3)CC2)cc1 13813638 ROHZYDZHQKABEJ-OAQYLSRUSA-N 425.529 3.759 0 1 IHAF CCCCn1c(=O)c2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051640 BWKIOYBQMPZRBR-UHFFFAOYSA-N 425.496 3.894 0 1 IHAF O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl 29125548 SEAGMAPOVPSARN-UHFFFAOYSA-N 443.396 3.645 0 1 IHAF Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4ccc(F)cc4)CC3)c(=O)c12 35080214 RPKDJVMFXMFCMV-UHFFFAOYSA-N 447.514 3.711 0 1 IHAF CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccc1 36330288 ZEZFPCHSCVGNME-UHFFFAOYSA-N 442.591 3.985 0 1 IHAF CC(C)(C)CC(=O)OC[C@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 40394020 KXVBARMBWFHBKV-WYVHHVQNSA-N 429.282 3.629 0 1 IHAF C[S@@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 95597893 BIZKOGDKLWMQPY-HKBQPEDESA-N 435.549 3.896 0 1 IHAF OC[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95877076 XNSBVUHLLQGYEX-ZNZIZOMTSA-N 432.543 3.707 0 1 IHAF CS(=O)(=O)CS(=O)(=O)N(Cc1ccc(F)c(F)c1)c1cc2ccccc2s1 115236204 UDBGEQFMZQSCHU-UHFFFAOYSA-N 431.507 3.518 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OCCCF)[C@@H](c1ccc(I)cc1)C2 253825368 ZGXAYJRDGRNZLT-VVLHAWIVSA-N 431.289 3.760 0 1 IHAF COC(=O)c1ccc2c(c1)n(O)c(C(=O)c1ccc3ccccc3c1)c(C(F)(F)F)[n+]2=O 377845664 SCCOUEVBLXTACM-UHFFFAOYSA-N 443.357 3.983 0 1 IHAF COC(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1OC 586984310 JGTMKZRFWDKSJK-INIZCTEOSA-N 446.301 3.541 0 1 IHAF O=S(=O)(c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1)C(F)(F)F 587005610 MRCYLMAVABILLJ-UHFFFAOYSA-N 441.616 3.729 0 1 IHAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cncnc5[nH]4)(C3)C1)C2 587087567 DOIGPNDUIXJOOE-FPXVXZFJSA-N 431.327 3.755 0 1 IHAF Cc1cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587202349 HPSRWPICRZTQGG-MRXNPFEDSA-N 432.274 3.556 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C(=O)Nc3cc4c(cc32)OCCCO4)[C@H]1c1ccc(F)cc1 587344411 CIXDKDREOZNKQR-DHLKQENFSA-N 447.418 3.899 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc1)O2 587397939 CQAZKWXBOSNTKV-FQEVSTJZSA-N 438.528 3.736 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(CC1=O)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579867 AFVLTOXLHAQJSM-WZONZLPQSA-N 425.437 3.650 0 1 IHAF Cc1ccccc1-n1nccc1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963154373 XDVWEMSVSYJPQY-QZTJIDSGSA-N 440.525 3.973 0 1 IHAF O=C(Nc1cccc2ccc(CCc3c(O)nc(O)nc3C(=O)O)cc12)c1ccccc1 1772598013 LNVBLWFZVSQYDJ-UHFFFAOYSA-N 429.432 3.777 0 1 IHAF CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)[nH]1 1857542115 QLXXIEMHVBSFCW-UHFFFAOYSA-N 438.509 3.934 0 1 IHAF CC(C)CC(=O)Nc1cccc(CCCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)c1 1857579521 SXSJEYJXYSXISL-QFIPXVFZSA-N 437.540 3.886 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccc4oc(=O)ccc4c1)[C@@H]23 1857744167 ZNHPSLVQRRZMIF-WTMJVXIESA-N 444.597 3.847 0 1 IHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCCCC1)C2 95604657 OSSVKEQSDLKPSA-KOSHJBKYSA-N 428.529 3.648 0 3 IHAF C/C=C/C[C@@](C(=O)OCC)(N(C)C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 1656834 YNNMBEPZXIYYOB-ZQAUEJBPSA-N 425.547 3.861 0 1 IHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1 3831912 ZLJLYLMJZPDBSJ-QNAFOZIXSA-N 433.596 3.833 0 1 IHAF Cc1nc2sccn2c1CN1CCOc2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2C1 20210000 FPMNBWYZLOKGEC-CALCHBBNSA-N 426.586 3.708 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 26500916 SOAAQDRMUAREJG-DRIIVYRESA-N 438.605 3.860 0 1 IHAF COc1ccc([C@H](C)N([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 28957753 ZQEJEBKLSLSYSP-MGPUTAFESA-N 436.961 3.769 0 1 IHAF COc1ccc([C@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)cc1 40411196 CYLOCEPVSCLIJB-DEOSSOPVSA-N 447.514 3.669 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 43062917 ZTFCHNCSBHFPIV-UHFFFAOYSA-N 442.313 3.552 0 1 IHAF COC(=O)C1=C(C(=O)OC)[C@@]2(c3ccccc3)c3ccccc3C(=O)[C@H]1N2C1CCCCC1 103014858 VXLDKAIUAGICGO-WNCULLNHSA-N 445.515 3.786 0 1 IHAF COc1ccc(Br)c(C(=O)NN2C(=O)CS[C@@H]2c2ccc(F)cc2)c1 103189446 CCCBIPXNBGXILY-QGZVFWFLSA-N 425.279 3.516 0 1 IHAF Cc1cccc(CN(C)C(=O)c2cc(-c3nnc(O)n3-c3ccccc3C)c(O)cc2O)c1 114304114 PIRDQXYEMLKABA-UHFFFAOYSA-N 444.491 3.940 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)ncc1Cl 141910335 NTTNRQXSHZICRR-WOJBJXKFSA-N 428.964 3.742 0 1 IHAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CC3(CCCC3)Oc3ccccc32)cc1F 169704457 STJAIVWIFCMIKB-LJQANCHMSA-N 447.532 3.833 0 1 IHAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@@H](C)O[C@H]3c2ccc(Cl)o2)c1 209512148 OZIRLIITHWTWGN-ASSNKEHSSA-N 439.899 3.769 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@](O)(CO)CO2 257470150 LAJZFNUUUUJYJR-ZYDQJHCLSA-N 446.628 3.801 0 1 IHAF endogenous,in-man O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@@H]2CCCC[C@H]21 587027934 UOKOIPCMCKCAIL-BEVDRBHNSA-N 433.541 3.675 0 1 IHAF Cc1ccc(NC2(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CCCC2)cc1 587237836 ZGMMGDBXCRNPCX-UHFFFAOYSA-N 440.569 3.774 0 1 IHAF CCOC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2cc(C)cc(N)c2O1 587394779 JADSQPJZUAGXBG-GYCJOSAFSA-N 446.544 3.882 0 1 IHAF CN(C)CCNc1cc(N2CCN(C(=O)C(C)(C)c3ccccc3)CC2)nc2ccccc12 653825439 XQVJLGBGRMICGI-UHFFFAOYSA-N 445.611 3.835 0 1 IHAF Cn1ncc(Br)c1-c1coc(C(=O)NC2(c3ccc(F)cc3)CCNCC2)c1 653872493 CNEGXYDHFCCMQB-UHFFFAOYSA-N 447.308 3.590 0 1 IHAF COc1ccc([C@]2(CC3OCCO3)c3cc(OC)ccc3CCN2C(C)C)c(OC)c1 962089448 JHCICEOJNIWTQT-RUZDIDTESA-N 427.541 3.986 0 1 IHAF CCCn1nc(C(=O)OC)cc1[C@H]1c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962635474 IAWIIGZMLCUTTM-SQJMNOBHSA-N 430.552 3.916 0 1 IHAF C[C@H](Nc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)ncc12)C(F)(F)F 1772640213 CWEDXGHCUAQDBW-ZBEGNZNMSA-N 436.438 3.954 0 1 IHAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@H](CN)C2)c1 1857602672 GVEIJKANJLOMJH-RTBURBONSA-N 445.567 3.818 0 1 IHAF Cc1[nH]c2ccccc2c1CN1CCC(NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CC1 1857750867 FYKOBPNNCOFNHN-QHCPKHFHSA-N 429.568 3.608 0 1 IHAF CCC(=O)[C@H](O)CC=CC=CC=CC[C@H](O)C(C)=C[C@H](C)[C@@H](C)OC(=O)CCC(=O)O 2356355151 CIKYEPRNOADIRI-OZROYSPXSA-N 436.545 3.515 0 1 IHAF N=C(N)NCC(=CC(=O)O)[C@H](CCCCCCCCCCCCCO)Nc1ccc[nH]1 2356618968 POUQWWCCKMDHRW-FQEVSTJZSA-N 435.613 3.963 0 1 IHAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4C5=C([C@H](O)[C@@H]4[C@@H]3CN2C1)[C@]1(C)CC[C@H](O)C[C@@H]1CC5 2356620784 FDIPAIOIWFYCSP-OWMVKMFFSA-N 429.645 3.598 0 1 IHAF COc1cc2c(cc1OC)C(Cc1cc(Br)c(OC)c(OC)c1)=[N+](C)CC2 1629539 HFNBYWWGCMDATJ-UHFFFAOYSA-N 435.338 3.714 0 1 IHAF CCCN(C)C(=O)CN1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760908 NRUJAWOQJOGRKM-SDUSCBPUSA-N 449.551 3.886 0 1 IHAF Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26668855 NGYLHJBERSBQHN-NVSKSXHLSA-N 428.532 3.881 0 1 IHAF Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21 28643787 XPAKBFNFPLHXTD-UHFFFAOYSA-N 431.414 3.582 0 1 IHAF COc1ccc(/C=C\C(=O)NC(=O)c2ccccc2OC(=O)c2ccccc2)cc1OC 33248290 KWYSTTBBKFBJAC-SQFISAMPSA-N 431.444 3.893 0 1 IHAF Cc1c(Cc2cccnc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O 43206325 HKWZIRZRRMVZLR-UHFFFAOYSA-N 438.480 3.992 0 1 IHAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc([C@H](C)N3C[C@H](C)O[C@H](C)C3)ns2)n1 64527998 QBWKPGNFQQJGFY-ZNMIVQPWSA-N 438.561 3.798 0 1 IHAF CC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1 87698033 GATFEPZZBAGMCQ-UHFFFAOYSA-N 435.494 3.594 0 1 IHAF CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c5ccccc5nc-4c3O)on2)cc1 103536373 DIQRILQZSHKZPX-UHFFFAOYSA-N 429.436 3.934 0 1 IHAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@H]4C[C@H](O)[C@@H](F)C[C@]4(C)[C@H]3CC[C@@]21C 118921458 YRUZRHRRGYSGOC-VYANMYJGSA-N 438.580 3.693 0 1 IHAF Cc1cn([C@@H]2C=C[C@@H](CO[P@]3(=O)OCc4cc5ccccc5cc4O3)O2)c(O)nc1=O 261160392 QSRSOGPDZUJZCE-VRFFJNRBSA-N 442.364 3.598 0 1 IHAF COc1cc(C)cc(-c2nn(C)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1 299836689 HKMRGDHNTDYZPV-INIZCTEOSA-N 430.512 3.716 0 1 IHAF Cc1nn(-c2cccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)c(C)c1Cl 587065765 XFPFTJSNGADEOO-UHFFFAOYSA-N 429.933 3.936 0 1 IHAF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(I)cnc2[nH]1 587080184 NNQURGKWXQYVMI-GFCCVEGCSA-N 437.672 3.940 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(C)ccnc4[nH]2)cn3C2CC2)CC1 587172409 HZLIFBCDYDAPCJ-UHFFFAOYSA-N 446.530 3.864 0 1 IHAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587416576 DEQIPRMVZROZFY-VFNWGFHPSA-N 447.281 3.672 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H]2COC[C@H]1C[C@H](NC(=O)OC(C)(C)C)C2 587470819 OQCIPCICSVHTSJ-HSUZCTKISA-N 431.529 3.998 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(Br)ccc12 587545467 MNNJHUHPZPSZJB-LAUBAEHRSA-N 438.233 3.964 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H]1C[C@@H](O)[C@@H](C2)N1Cc1ccccc1 587585643 FOFYDLWOBZJOIA-ZWTFWJJWSA-N 443.499 3.890 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)CC1 587767162 QSSBNEZCWXQKFH-FPTDNZKUSA-N 446.364 3.880 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587771925 GTHWRZUHPGMUKO-PVXPAJPASA-N 441.341 3.583 0 1 IHAF CC(=O)N1CCC([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)CC1 963862495 ALPKSINBBVHXCL-KNQAVFIVSA-N 430.545 3.931 0 1 IHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C(C)(C)C)cc2)[C@H]1NC(C)=O 1857653307 XDWRWOPHWVLADY-YTFSRNRJSA-N 430.589 3.936 0 1 IHAF CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1 1857655215 HVSCJBAXISNDCU-UHFFFAOYSA-N 445.516 3.636 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356389213 MGMLBFBCDCPWIV-CBSUSWGPSA-N 446.628 3.944 0 1 IHAF CN1CCC2(CC1)Nc1nc(SCc3ccc(Cl)cc3)nn1C1=C2CN(C)CC1 2647891 KXBCVGCYEHSXCS-UHFFFAOYSA-N 431.009 3.660 0 3 IHAF COc1cccc(N2CCN(C(=O)c3ccc(C[S@@](=O)c4ccccc4C)o3)CC2)c1 9117871 WUMTZNSOJRLXMN-HKBQPEDESA-N 438.549 3.867 0 3 IHAF COc1ccc(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)c(C(F)F)c1 6716354 YKAASRYYLYOVIW-UHFFFAOYSA-N 440.454 3.746 0 1 IHAF COc1cc(NC(=O)Cn2c(=O)cc(C)c3c(C)nn(-c4ccc(C)cc4)c32)cc(OC)c1 8604474 CETMACBWEAGRFY-UHFFFAOYSA-N 446.507 3.768 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(Cc1nnn[nH]1)(C3)C2 29126083 YBVGWBXXKAHRFL-MRCPVMOPSA-N 429.952 3.564 0 1 IHAF CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1Oc2cc4c(c(O)c2C(=O)[C@@]31O)C=CC(C)(C)O4 33832153 HMLFQVDHVQECID-RDGATRHJSA-N 434.444 3.942 0 1 IHAF biogenic Cc1ccccc1COc1cc(NC(=O)Cc2ccccn2)ccc1N(C)S(C)(=O)=O 45287144 SEOMYNMQXPTZSR-UHFFFAOYSA-N 439.537 3.546 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82081059 FESDXZOBAQNOOY-QGZVFWFLSA-N 441.553 3.628 0 1 IHAF COc1ccc(NC(=S)NCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)cc1 95594619 LLRIMTODRAEJAI-UHFFFAOYSA-N 442.516 3.668 0 1 IHAF CCOc1ccc(-n2c(S[C@@H](CC)C(=O)N(CC)CC)nc3nnc(C)c-3c2N)cc1 103623521 KCMMJGOISOOLFD-KRWDZBQOSA-N 442.589 3.796 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)CN1CCC2CC1 114085826 LKRXCHASLRMALH-UHFFFAOYSA-N 445.498 3.530 0 1 IHAF Cc1ccc([C@@H](CO)NC(=O)c2ccc(NC(=O)N3Cc4ccc(C#N)cc4C3)cc2)cc1 166033485 JVWZKKDBSOGBHD-XMMPIXPASA-N 440.503 3.878 0 1 IHAF Cc1ncn(-c2ncccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1 169250906 QUYKIIWKHMOUBL-UHFFFAOYSA-N 425.500 3.782 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@@]31C 238749416 NSNFAJGODRMRTH-QSYXKMSWSA-N 432.557 3.621 0 1 IHAF CC(=O)O[C@H]1[C@@H](O)C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]12C)C(C)(C)O3 238780748 TWJNBXBSOPSJCB-VTJPJHEDSA-N 442.552 3.908 0 1 IHAF CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587155079 JIFLBCVERAHYBA-UHFFFAOYSA-N 427.299 3.605 0 1 IHAF Nc1cccc(C(=O)O)c1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587249206 FCUOGVVNOBRBGD-UHFFFAOYSA-N 442.884 3.965 0 1 IHAF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2c(F)cnc(Br)c2[nH]1 587259798 MGVJSEPEKJRRRA-ZDUSSCGKSA-N 436.285 3.566 0 1 IHAF O=C1N[C@@H]2CCCCC[C@@H]2C[C@H]1C(=O)NC1(c2noc([C@@H]3CCCO3)n2)CCCCCC1 618015025 MUZLTQKMJQZZMZ-MKXGPGLRSA-N 444.576 3.672 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@]2(C)CCCOC2)c1O 1772653423 LUAZWHMHXSLENT-KUHUBIRLSA-N 428.938 3.619 0 1 IHAF O=C(O)C1(COc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)COC1 1857583658 RFDLYPKRPJDMDM-UHFFFAOYSA-N 436.855 3.820 0 1 IHAF CCOC(=O)c1c(N2CCN(c3cccc(OC)c3)CC2)c2ccccc2n(CC)c1=O 1857756298 PKFNOISPIKUNLL-UHFFFAOYSA-N 435.524 3.533 0 1 IHAF C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC[C@@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1 1857760610 LOGCDVOTLLOBOP-PXQNYGTHSA-N 448.556 3.538 0 1 IHAF COc1cc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(O)c1OC 2356483060 WMWXZVURSFZDTD-UFNANVBGSA-N 432.469 3.510 0 1 IHAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356532347 KKSBGPNKNIZKLT-PKOBYXMFSA-N 427.511 3.681 0 1 IHAF CCOCCCN1C(=O)CN(C2CCCCC2)C(=O)[C@H]1c1ccc(OCC)c(OC)c1 4034749 DXDJGDAKUPZGHP-HSZRJFAPSA-N 432.561 3.565 0 3 IHAF COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1O[C@H]1CCOC1 43025295 DABWMCYEHVDPBR-AWEZNQCLSA-N 426.473 3.619 0 3 IHAF COCCCN1C(=O)[C@H](CC(=O)NC2CCCCC2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363463 AFYSSNXGEBZSFA-FQEVSTJZSA-N 449.636 3.630 0 3 IHAF COc1cccc(CNC(=O)[C@@H](C)n2c(=O)cc(-c3ccccc3)c3c(C)nn(C)c32)c1 8605224 DWMXZEOTFGANNO-QGZVFWFLSA-N 430.508 3.596 0 1 IHAF COc1cnc(C[S@@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)cc1OC 13452043 GTZJAVFSFKBXLB-LJAQVGFWSA-N 433.383 3.520 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@@H]2CC[C@H]1N2 28711364 RXBAZUHMGOEBGO-IHOCNHGHSA-N 429.273 3.829 0 1 IHAF Brc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1 29133795 LBFLLUZYNSZHHG-UHFFFAOYSA-N 443.349 3.665 0 1 IHAF Cc1noc2c(-c3ccccc3)nn(CCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c12 35080167 LNLLATNZMAXRJC-UHFFFAOYSA-N 449.942 3.836 0 1 IHAF CCCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)ccc1OC 45245223 YYSJAHZDJKNFJF-VWLOTQADSA-N 430.508 3.786 0 1 IHAF Fc1ccc(-c2cn[nH]c2)c(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 66076954 JMRTXJAWDPAPEE-UHFFFAOYSA-N 428.515 3.919 0 1 IHAF Cc1cc(CCN2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1 72179219 RDPFIUMBFZTZQH-UHFFFAOYSA-N 427.556 3.862 0 1 IHAF O=C(NCCCC[C@@H](CO)NC(=O)c1coc(-c2cccs2)n1)OCc1ccccc1 82085026 IPYFTALPKMVOTN-KRWDZBQOSA-N 443.525 3.591 0 1 IHAF CCN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216580 CASVKOUJSKBPBJ-MAUKXSAKSA-N 442.560 3.934 0 1 IHAF COc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3ccccc3N1)c(=O)n2CCC1CC1 101657276 HWNQLPVSHOFCBE-UHFFFAOYSA-N 438.505 3.714 0 1 IHAF CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@H](O)C2)cc1 118258356 XZAVYLHZRRXARE-MRFFXTKBSA-N 442.364 3.508 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 119248315 MHNJMWLWHYJLNF-MZJOQYAGSA-N 446.628 3.656 0 1 IHAF in-man CN1CCCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144206007 HWGUWTROVHWYCU-UHFFFAOYSA-N 427.512 3.541 0 1 IHAF O=C(Nc1ccc(C2CCN(C(=O)C3CCOCC3)CC2)cc1)N1Cc2ccncc2C1 166853850 DESXNUMGUMJYNX-UHFFFAOYSA-N 434.540 3.762 0 1 IHAF COc1ccccc1[C@@H]1[C@H](C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 169690250 RPUOCZABOHWAHC-NHCUHLMSSA-N 430.416 3.894 0 1 IHAF CCCN(C)C(=O)Cn1cc2[nH]c(C)c(CN)c(-c3ccc(Cl)cc3Cl)c-2c1=O 169730459 UOKKEWWQALUTMM-UHFFFAOYSA-N 435.355 3.891 0 1 IHAF Cc1cc2cnn(C)c2cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225053777 IGABUGIMRXMYTK-UHFFFAOYSA-N 430.493 3.688 0 1 IHAF C[C@@H]1[C@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C 299879983 LORIBWYVMUVPQM-ZHODDXKCSA-N 445.567 3.652 0 1 IHAF COc1cc(CN=c2nn[nH][nH]2)cc(Cl)c1OCc1ccc(-c2csc(C)n2)cc1 473160621 YRMQONLQHVKIOG-UHFFFAOYSA-N 442.932 3.907 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916746 OALMMFINXVAOEX-WZONZLPQSA-N 441.553 3.858 0 1 IHAF O=S(=O)(NCc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc(Br)s1 586941782 FDQWIIFCXCPIHU-UHFFFAOYSA-N 440.266 3.884 0 1 IHAF CS(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587000101 FPRLHZXCISVSFS-GORDUTHDSA-N 435.299 3.671 0 1 IHAF COC(=O)c1cc2nc(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)[nH]c2cc1OC 587124060 IABYFUYJXFQTHW-UHFFFAOYSA-N 443.403 3.595 0 1 IHAF O=C1CC=C(c2nc3c(Br)cnc(Cl)c3[nH]2)NN1Cc1ccc(F)cc1 587163918 OVFXWRBYNIHIET-UHFFFAOYSA-N 436.672 3.791 0 1 IHAF COc1cc2c3c(c1)O[C@](CCCCC1OCCO1)(CNC(=O)OC(C)(C)C)[C@@H](C2)C3=O 587430866 WJCPDSDXMQPAEK-BXKMTCNYSA-N 447.528 3.639 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nnc(Cl)cc3N)c(=O)c3ccccc23)c(O)c1 587665795 QXNQXVGEIQSYGA-UHFFFAOYSA-N 436.903 3.630 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587768066 ZSLPHSKCAJMCID-YUNKPMOVSA-N 430.277 3.636 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587778358 MHEJXVRBIUTJFW-WSVYEEACSA-N 449.320 3.980 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1nn(C)c(=O)c2ccccc12 587866979 SXWLLHZDGZOOMZ-UHFFFAOYSA-N 442.397 3.903 0 1 IHAF O=C(NCCC1=CCCCC1)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2 618005475 LZVFHLGNIWSHQJ-YOEKFXIASA-N 426.944 3.629 0 1 IHAF CN(C)CCNc1cc2c(cn1)cc(NC(=O)c1cccc(-c3ccccc3)c1)c(=O)n2C 653893487 ZSIFDIFRMPNHRC-UHFFFAOYSA-N 441.535 3.826 0 1 IHAF C[C@H](N)C[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926839 MYBRLQOOBLWLHO-RKPBBICVSA-N 436.483 3.903 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@]2(CCCc3nn(-c4ccccc4)cc32)N1 962968637 PNAISRKISHDODM-PGRDOPGGSA-N 429.854 3.983 0 1 IHAF CC(C)CCOC(=O)C[C@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151263 STFNEBJGCLIRHI-JLTOFOAXSA-N 426.535 3.584 0 1 IHAF O=C1[C@@H](N2CC[C@@H](c3ccc(O)cc3)[C@H](F)C2)CCN1Cc1ccc(OC(F)F)cc1 1772575934 HHJUWULCHBPNME-HBMCJLEFSA-N 434.458 3.922 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N(C)C[C@H]4CCCNC4)cc3)sc2n1 1857588125 ZTYWDJWORNMTEO-SFHVURJKSA-N 437.613 3.595 0 1 IHAF Nc1ccc(S(=O)(=O)Nc2nccc(-n3ccc4cc(Br)ccc43)n2)cc1 1911579550 NPFZUADMRNCYAU-UHFFFAOYSA-N 444.314 3.566 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356511962 SBYNPGMOHLOPMF-JMNDEUFASA-N 446.628 3.800 0 1 IHAF COCCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 2478179 QGAZJGOZNMRIEN-UHFFFAOYSA-N 444.459 3.940 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4296419 ADLMKZIZVZATNZ-XDCJIHQESA-N 445.947 3.515 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2c(F)cccc2Cl)[C@@H]1C(=O)N1CCOCC1 4296875 CWEILZUDTXKKNE-CTNGQTDRSA-N 432.879 3.828 0 1 IHAF O=C(OCc1ccc(CN2CCC(O)CC2)o1)[C@@](O)(c1ccccc1)C1CCCCC1 13602067 LRFRYNNSTCOFES-RUZDIDTESA-N 427.541 3.748 0 1 IHAF CC(C)=CCc1c(O)cc2c(c1O)C(=O)[C@@]1(O)c3cc4c(cc3O[C@@H]1O2)OC(C)(C)C=C4 33832155 JVOZCNOWAZWOLM-NOZRDPDXSA-N 436.460 3.972 0 1 IHAF biogenic CNS(=O)(=O)c1cccc(-c2ccc(C(=O)Nc3ccc4c(c3)N(C)CCC4)cc2)c1 40567245 XTSNCIDLEBIHSB-UHFFFAOYSA-N 435.549 3.896 0 1 IHAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66138204 CHUKXJUVKMGSDF-ZIPUMODLSA-N 443.385 3.994 0 1 IHAF CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1 72109325 WGKXETUOZHHSRI-UHFFFAOYSA-N 429.446 3.791 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CC5)C[C@@H]34)cc2)cc1 95875025 FYZZZDWKAPHWBL-VJGNERBWSA-N 447.623 3.690 0 1 IHAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](c1nc(C(=O)Nc2ccc(F)cc2)co1)C(C)C 103184764 QOCJSQKGEIDNJO-BEFAXECRSA-N 448.495 3.533 0 1 IHAF CCCCc1ccc(Oc2ccc(CC[C@](N)(CO)COP(=O)(O)O)c(F)c2)cc1 103301157 DDFUBEFBOURULF-NRFANRHFSA-N 441.436 3.692 0 1 IHAF CN(C)Cc1nc(-c2ccc3[nH]nc(-c4cccc(NC(=O)c5cccnc5)c4)c3c2)n[nH]1 164811991 UBUGETKBOWKMMR-UHFFFAOYSA-N 438.495 3.724 0 1 IHAF COc1ccc([C@@]2(O)CCCC[C@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)cc1 169354661 MJUHLHZMYQDVND-OASJLCFRSA-N 434.580 3.821 0 1 IHAF NC[C@@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 169701264 DDJVUEGJFOZRNK-SVFBPWRDSA-N 442.571 3.585 0 1 IHAF Cc1cccc(-c2ocnc2C(=O)Nc2cnn(CCOc3ccc4c(c3)OCO4)c2)c1 201552499 YOZNVHSVUWBONS-UHFFFAOYSA-N 432.436 3.907 0 1 IHAF O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCC3CCNCC3)cc12)C(=O)O)c1ccccc1 473137197 WNHDJPBGBLCQNC-DEOSSOPVSA-N 449.551 3.752 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586939963 YLRPJMGPVKQAGR-FQEVSTJZSA-N 449.960 3.998 0 1 IHAF CNS(=O)(=O)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1 587369957 SDOQACAWQYOUKQ-FYYLOGMGSA-N 441.480 3.714 0 1 IHAF CCOC(=O)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)n1C(=O)OC(C)(C)C 587430289 GIOVHCICRZHXEB-JLTOFOAXSA-N 427.453 3.945 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OC)CC2=O 587475806 MTAUQCWDNGKEOY-ZEQRLZLVSA-N 447.528 3.869 0 1 IHAF CCOc1ccc(-c2nn(-c3nc(O)cc(CC)n3)c(=O)c3ccccc23)cc1OCC 587668926 JCAXHEKCPMKSCD-UHFFFAOYSA-N 432.480 3.908 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cc(OC)ccn3)c(=O)c3ccccc23)cc1OCC 587670507 ZKUIHKUIDGROMP-UHFFFAOYSA-N 445.475 3.953 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587761297 PBRLAYOTQKVVAS-LAJNKCICSA-N 429.289 3.815 0 1 IHAF CCOC(=O)C1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587838814 CLRFKZQBBXWAMH-MQJDWESPSA-N 448.288 3.911 0 1 IHAF CCOC(=O)NC(=O)C[C@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963842263 WRGOKLMLIDMQDJ-WAIKUNEKSA-N 448.516 3.510 0 1 IHAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCC(c3ccccc3)CC2)nc1 1772610949 RTWJPOBRWKQBKZ-UHFFFAOYSA-N 425.558 3.617 0 1 IHAF Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4F)nc(C)c3c2C)cc1 8593553 HCLAKSXJYOTJKD-UHFFFAOYSA-N 447.514 3.743 0 3 IHAF COc1ccc(CN2C[C@@H](COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1 61944788 PBVDRBKRIHYLQX-QFIPXVFZSA-N 439.533 3.864 0 3 IHAF CCOc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCOCCO)cc1 2482043 SXMKEQLGYQCYJR-UHFFFAOYSA-N 430.888 3.799 0 1 IHAF Cc1c(C(=O)NCCN2CCOCC2)oc2ccc3c(c12)[C@@H](O)CC1(CCCCCC1)O3 20413289 BGEQSOPPZHSLPU-SFHVURJKSA-N 442.556 3.712 0 1 IHAF CCC[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 34376546 BGMYTBSSMPGCDX-XMMPIXPASA-N 442.581 3.996 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@@H](C)C3)cccc2n1 40897216 WNZKLSJSPOZSAM-IBGZPJMESA-N 430.552 3.652 0 1 IHAF C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1 66114571 UTYMAGFCZOUQSX-HNNXBMFYSA-N 435.351 3.896 0 1 IHAF CNC(=O)c1ccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)cc1 82082778 SDLYSOJTFKHXGJ-UHFFFAOYSA-N 429.524 3.753 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1 82133006 HPUFZHOHMQPIPJ-UHFFFAOYSA-N 426.561 3.649 0 1 IHAF CC(C)=CC(=O)OCC[C@]1(C)CC[C@]2(O1)[C@@]1(C)O[C@H]1[C@@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]12C 95911372 MWCGGWSXJQDZOY-DGNUCHATSA-N 436.589 3.529 0 1 IHAF biogenic,in-vitro CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(Cc1nnn[nH]1)(C3)C2 101095893 YBVGWBXXKAHRFL-JFDPBRROSA-N 429.952 3.564 0 1 IHAF O[C@H]1Cc2cccc([125I])c2C[C@H]1N1CCC(c2ccccc2)CC1 102088925 FHYAUNJNVMGZQN-NMRYUNRYSA-N 431.334 3.999 0 1 IHAF C[C@H](C(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)N1CCCC1 166330054 XGXHIWVYDNGKLF-LJQANCHMSA-N 445.567 3.729 0 1 IHAF C[C@H](c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1)c1n[nH]c(=O)c2c1CCCC2 169171073 LSDXFEXCIQWPIY-GOSISDBHSA-N 444.579 3.759 0 1 IHAF CC1=C[C@@H]([C@H]2CC(=O)N(c3ccccc3C)C2=O)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 169306160 JQRMVDOOOSTCBW-FIXDAVPBSA-N 442.515 3.955 0 1 IHAF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C[C@H]3COc4ccccc4O3)[C@@H]2C1 169314017 WLDPJEVWPSJSAO-OLFXJVFYSA-N 428.525 3.722 0 1 IHAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc(O)cc2[nH]1 586978457 SOWZBJWPVGGBOE-NSHDSACASA-N 427.096 3.742 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2c(Br)ccnc2[nH]1 586980233 STURCMRSYUUYSH-UHFFFAOYSA-N 441.079 3.883 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4c(C(N)=O)cccc4[nH]3)cc2cc1Br 586999528 FPBYLILWUFOVFI-UHFFFAOYSA-N 428.242 3.596 0 1 IHAF CN1CCN(c2ccc3nc(Cn4c(-c5cscn5)nc5ccccc54)[nH]c3c2)CC1 587029757 UAMCVTQTNUZUFH-UHFFFAOYSA-N 429.553 3.836 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346603 JUARTEPEQGHNOP-CYFREDJKSA-N 444.455 3.781 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375216 LOEUWUMSSGFFDP-OFNKIYASSA-N 440.448 3.979 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)N[C@H](C)Cc2ccc(F)c(Br)c21 587799570 SIDTZQVIJYYMHQ-CWTRNNRKSA-N 430.314 3.614 0 1 IHAF COc1ccc(OC(F)F)c([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962626991 DXPQLDYTJSBSGR-MLGOLLRUSA-N 433.329 3.884 0 1 IHAF COc1cc(Cl)c([C@H]2N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c(OC)c1 962646747 XCEZCMPGMCVHRS-YOEHRIQHSA-N 431.794 3.944 0 1 IHAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(C(F)F)cn3)cs2)CO1 1772578296 VODMRWRUUKHXBB-DNTLEWNLSA-N 439.513 3.619 0 1 IHAF Cc1cn(Cc2nc3ccccc3s2)c(=O)n(Cc2ccc(-c3csnn3)cc2)c1=O 1857569400 GPWIQEVXHQPSKZ-UHFFFAOYSA-N 447.545 3.543 0 1 IHAF Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1C 1857763980 OMBXBKGUDIMNQL-JXMROGBWSA-N 434.492 3.780 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O 2356344482 AVROBGCULUIOHS-JSSYZSAGSA-N 432.598 3.767 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(CO)[C@@H]1[C@H]2C 2356676236 QMXUWDAZIDQJJL-OTVXMOMOSA-N 448.644 3.737 0 1 IHAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCCCCc1ccccc1)C2 203472394 BEBSPILBRGHWSO-QFQXNSOFSA-N 438.568 3.755 0 3 IHAF CCCOc1ccc([C@H]2CN3C(=O)CNC(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1OCC 2127341 SYJPTZGNDKNRFC-WXTAPIANSA-N 447.535 3.675 0 1 IHAF biogenic COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(C)o3)CC2)[C@H]1O 11979849 DCRCHIYFIXKADA-RPBOFIJWSA-N 446.547 3.976 0 1 IHAF COCN1CN(c2ccccc2)C2(CCN([C@H]3CCc4cccc(Cl)c4C3)CC2)C1=O 13806878 ZEJXBBLSIGQZQJ-NRFANRHFSA-N 439.987 3.942 0 1 IHAF COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1 16051522 AVFXBZIGDFPGBY-UHFFFAOYSA-N 442.537 3.962 0 1 IHAF in-vivo C[C@@]1([C@H](O)/C=C/[C@H]2[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]23)COc2ccccc2O1 26144189 DZWSDKBRCMMABG-XXBDOMDGSA-N 428.525 3.722 0 1 IHAF Cc1c(C)c2c(c(C)c1O)CC[C@@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27429924 GHVMCVHCRDMSIU-PKOBYXMFSA-N 427.522 3.984 0 1 IHAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O 43009047 CHCVZZOPCAVWNV-VGSWGCGISA-N 431.554 3.856 0 1 IHAF COc1ccccc1C[C@H](CN1CCC2(CC1)OCCc1ccsc12)C(=O)N(C)C 84687313 TXGNMJQHEWURGN-HXUWFJFHSA-N 428.598 3.568 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)c1 95874837 NFGCDKGNBZIXOR-KWXIBIRDSA-N 444.579 3.577 0 1 IHAF CCCSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 169689033 HEAOQBLZPLOASJ-LSDHHAIUSA-N 445.497 3.928 0 1 IHAF Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2 212106561 QNOJAPBYTXGBLX-UHFFFAOYSA-N 432.448 3.750 0 1 IHAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)NCc3ccsc3)cc2[nH]1 231557049 YIPLIXAWCFXUGF-UHFFFAOYSA-N 434.477 3.964 0 1 IHAF C[C@H]1CC[C@@H]([C@@H](C)[C@@H]2[C@H](O)C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)NC1 255260188 PXQFHWPNHJMPKN-LUTKPCGNSA-N 431.661 3.892 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@@H](O)c1ccccc1 299875933 DUFTVRNELLJIQD-FDEZCUGKSA-N 442.600 3.757 0 1 IHAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ncccc43)c(F)c2)cn1 473133754 DCQAUWNCGVQNOP-GMAHTHKFSA-N 447.514 3.658 0 1 IHAF Cc1ccc2c(ccc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c32)n1 586943257 XMTNCTPDTCXCFF-UHFFFAOYSA-N 437.344 3.722 0 1 IHAF O=S(=O)(NCc1nc2cc(Cl)c(Cl)nc2[nH]1)c1ccc(Br)s1 586943299 ZOLNIWUECWBXSH-UHFFFAOYSA-N 442.147 3.567 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c2c1 587111335 DVZLJTOYJDUBAA-INIZCTEOSA-N 440.491 3.903 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(C(C(=O)OCC)C(=O)OCC)CC2=O 587477613 DFHVYVAICBZOLB-VWLOTQADSA-N 440.492 3.948 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CNC(=O)OCc1ccccc1 587867682 MMYZOHLHVZUILO-UHFFFAOYSA-N 434.374 3.539 0 1 IHAF Cc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 587923492 SXIFHQZRKQMDHE-UHFFFAOYSA-N 444.504 3.972 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(c3ccccc3C(=O)c3ccc(N)c(N)c31)N(C)[C@@H](C)C2 962617867 CHVONTJLQRXMCE-RMKBEBRYSA-N 429.520 3.581 0 1 IHAF CC1=C2C(=NC3=C([C@H]2c2ccoc2)[C@@]2(CC(C)(C)C3)NCCc3nc4ccccn4c32)NN1 962989282 ZLJGHPZSMUDOIT-HFZDXXHNSA-N 440.551 3.920 0 1 IHAF CNC(=O)c1cc(Oc2ccc(NC(=O)c3cc(-c4ccccc4)ncn3)cc2)ccn1 1772570066 LPLQPBKUUWNDLZ-UHFFFAOYSA-N 425.448 3.943 0 1 IHAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@@H]1[C@H]3[C@@H](CN1c1cnccn1)C2 1772623854 BGPUMDXLINMSER-HVQYYCKJSA-N 428.580 3.766 0 1 IHAF COc1cc(N(Cc2ccc(F)c(F)c2F)CC2CC2)cnc1C(=O)[C@@H]1C[C@H]1C(=O)O 1772637801 GYFITMZTFUTBPG-HUUCEWRRSA-N 434.414 3.828 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccccn3)[C@@H](CCc3ccccc3)C2)cc1 1857584780 XXUMYSJBERWASS-QHCPKHFHSA-N 429.520 3.576 0 1 IHAF O=C1NC(Cc2ccc(OCc3ccccc3)cc2)=N[C@H]2[C@H]1N=CN2CCc1ccccc1 1857591599 IKJUANOJKUORDY-CLJLJLNGSA-N 438.531 3.618 0 1 IHAF COc1cc2c(c(OC)c1OCC=C(C)CCC=C(C)CC[C@H](O)C(C)(C)O)CNC2=O 2356415339 HUPCLVPOGQIJQN-NRFANRHFSA-N 447.572 3.911 0 1 IHAF COC[C@@H]1CCCN1C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cncn3C)o2)C[C@@H]1C(C)C 2356844218 NSMDXNRMTMIXLP-XSDIEEQYSA-N 427.593 3.978 0 1 IHAF Cc1cc(NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2)no1 4861433 POBXOYYHICNQJV-UHFFFAOYSA-N 426.517 3.574 0 3 IHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)NCCc1ccccc1 95603686 NYYHTELXMVKRRF-HSZRJFAPSA-N 427.504 3.630 0 3 IHAF CCN(CC)C(=O)c1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1C 2931315 RMQVNUMMJWRJGS-UHFFFAOYSA-N 427.549 3.947 0 1 IHAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)C3CCCC3)C[C@@H]12 5396509 NYEPRLBQOSLJEH-NRFANRHFSA-N 437.927 3.802 0 1 IHAF biogenic COc1ccc(Cn2c(=O)c3ccccc3n3c(-c4cccc(OC)c4OC)nnc23)cc1 8587876 HZLNMPGFDVRPPH-UHFFFAOYSA-N 442.475 3.785 0 1 IHAF COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4)CC3)c3ccccc32)c1 40406827 FCEJPBSBKKOAIP-UHFFFAOYSA-N 428.536 3.623 0 1 IHAF COC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cc(O)c(OC)c(OC)c1 45260262 MBFDIRCZQIGIDV-UHFFFAOYSA-N 434.242 3.671 0 1 IHAF CCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21 64447716 DJLSZUUSOUQLPO-UHFFFAOYSA-N 434.565 3.794 0 1 IHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1 64528471 BOKNVVDKNIATDN-XZOQPEGZSA-N 448.529 3.899 0 1 IHAF C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1COC2(C)C 71296291 NJMOMAHSXKGSRA-HNNXBMFYSA-N 433.512 3.566 0 1 IHAF CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 72120418 WFGSSWOJKQZJCC-RPWUZVMVSA-N 428.481 3.919 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 82196631 JXRHADDARRIUML-UZHXXMDBSA-N 449.595 3.782 0 1 IHAF COc1cc(C(=O)NC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC 84758591 QYEHHIQOIAJQAY-UHFFFAOYSA-N 449.463 3.927 0 1 IHAF Cc1ccc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1 95563909 QNTLSHNMRBPCNV-QGZVFWFLSA-N 435.959 3.826 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95730747 BFKPGMXAQGECHU-VSZQWZHASA-N 441.547 3.606 0 1 IHAF CC(=O)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@H]1c1ccc(Br)cc1 103204462 SDCVGQPYKXYYTM-NRFANRHFSA-N 428.330 3.983 0 1 IHAF COc1ccc(-n2c(CCN3C(=O)c4cccc(C)c4C3=O)nc3ccccc3c2=O)cc1 113765794 RRBQEHWNRRTKQE-UHFFFAOYSA-N 439.471 3.541 0 1 IHAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4[nH]ccc4c3)nc2n1 143387492 IDWMXJJHQVLJMU-IRXDYDNUSA-N 444.539 3.623 0 1 IHAF COc1cccc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 169690098 WXXCAWWVHHOQFY-NHCUHLMSSA-N 430.416 3.894 0 1 IHAF CCOC(=O)c1sc(NC(=O)C2=C(C(=O)O)CCC2)c(-c2nc(C3CC3)no2)c1C 205746435 OWCFALSIFNYTTH-UHFFFAOYSA-N 431.470 3.664 0 1 IHAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587041536 XFFUVPDWIJSEQW-ZDUSSCGKSA-N 428.518 3.605 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(N)c(N)cc2[nH]1 587141281 NUWJFZYQOULUPQ-KRWDZBQOSA-N 425.917 3.586 0 1 IHAF CN(C)C(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154412 MUXMLCZFYHWWSQ-UHFFFAOYSA-N 438.484 3.872 0 1 IHAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1 587154441 OTNNWSZJXSQFJW-UHFFFAOYSA-N 437.378 3.930 0 1 IHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCNC(C)=O 587571838 MRCFNGWDRDTMJL-RCZVLFRGSA-N 449.459 3.619 0 1 IHAF NC(=O)CCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579267 UBOKNPBBMXSIDN-RDGATRHJSA-N 428.444 3.925 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587842231 DDZOVGQMLQIGOD-NIVTXAMTSA-N 440.338 3.721 0 1 IHAF Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cc(C(=O)O)ncc1Br 587939971 GFKKIRZGPFMTMZ-UHFFFAOYSA-N 435.299 3.712 0 1 IHAF CC[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587954656 ABRRCDGVXNVNJD-AWEZNQCLSA-N 439.541 3.675 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(OC)c1 962697193 LRXFGVGSAKECMN-YWZLYKJASA-N 443.393 3.733 0 1 IHAF CCN(CC)C(=O)c1ccc(Br)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962896152 KMXLDJLHVSGEPR-RBUKOAKNSA-N 449.320 3.759 0 1 IHAF CCOC(=O)[C@]1(c2cccs2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962917715 GGKLSPPGVIADFC-CVDCTZTESA-N 439.489 3.652 0 1 IHAF O=C(NC[C@@H](c1cnc(C(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 1772583210 UTMZECMDVAECMT-AWEZNQCLSA-N 431.270 3.524 0 1 IHAF CCOC(=O)N1CCC(N2C(=O)c3ccccc3[C@H]2Nc2ccc3c(c2)OCCO3)CC1 6577465 OOTYYBKURIDEQE-QFIPXVFZSA-N 437.496 3.645 0 3 IHAF COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1 8598027 OGNSQKOBMFMDCC-UHFFFAOYSA-N 447.491 3.834 0 3 IHAF CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccc(OC)c3)c2n1 4238983 HCYKSGWPEWZZJA-UHFFFAOYSA-N 440.507 3.834 0 1 IHAF COc1ccc([C@@H]2c3nc(CCCO)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1 13859857 JOMWRKGBRATICM-KMDXXIMOSA-N 447.487 3.722 0 1 IHAF O[C@@H]1CCC[C@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927518 UBLMDZRUCWDZNJ-XUZZJYLKSA-N 430.539 3.849 0 1 IHAF C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)CCCC(=O)O)C1 29044423 WRIMUBFPDUIMNO-BETUJISGSA-N 425.323 3.761 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@@H]1C[C@H]1c1ccccc1 40430284 ZNFHTAUUBDJHTE-VQTJNVASSA-N 438.959 3.540 0 1 IHAF CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(F)cc4)n3)cc2s1 71316797 IIUAXNISMZXZFE-UHFFFAOYSA-N 443.485 3.652 0 1 IHAF COc1cc2nc(NCCCCCO)nc(NCCc3ccc(O)cc3)c2cc1OC 82127979 URWHLHSMYXDWHB-UHFFFAOYSA-N 426.517 3.582 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCc2ccccc21 82220785 JDKBKVMSCUGAAY-BDGCWHGVSA-N 448.563 3.951 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(Cc5ccccc5)C[C@@H]34)cc2)cc1 95795261 XSDFHOHDMKHWQT-ZWEKWIFMSA-N 428.532 3.533 0 1 IHAF COc1cnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c2ccccc12 118557953 XJCZLPCRYACTDC-QZTJIDSGSA-N 443.507 3.896 0 1 IHAF CC[C@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142170680 IKXMAUKEIFUWPS-LYSWSCMFSA-N 425.573 3.758 0 1 IHAF O=C(Nc1nc2ccccc2n1CC(F)(F)F)c1ccc2cc3n(c2c1)CCCNC3=O 147824039 HUUWZKOEZNZFQR-UHFFFAOYSA-N 441.413 3.939 0 1 IHAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)Cn2ccnc2)[C@@H]1c1ccccc1 169342722 XNOJGKLWPPRNCY-JCTONOIOSA-N 433.508 3.765 0 1 IHAF CCC[C@@H]1CC(=O)N[C@H](n2nc(C)cc2NC(=O)C2c3ccccc3Oc3ccccc32)N1 206202123 KUDZPYUDHHVNDB-PUAOIOHZSA-N 445.523 3.802 0 1 IHAF CC(C)COc1ccc([C@H](C)Nc2ncc(F)c(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)c(F)c1 217407377 DMKMOSRSPBXKFD-VEVIJQCQSA-N 436.459 3.669 0 1 IHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C)c3)cn2CC2CNC2)CC1 218701466 SARBPKFLMZQUBL-UHFFFAOYSA-N 449.578 3.536 0 1 IHAF CNC(=O)c1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219349732 LLPARKRXPDOMLJ-UHFFFAOYSA-N 442.523 3.947 0 1 IHAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(-c5cccnc5)c(NC(C)(C)C)nc34)[nH]c21 222367342 LHNFUMPDPUCZHQ-CYBMUJFWSA-N 428.496 3.791 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccc(Br)nc2[nH]1 586952978 LKUUYGIEMRQPFJ-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587752207 DCXYIHXWHPYDGL-JEOXALJRSA-N 436.281 3.958 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1cccn1S(=O)(=O)c1ccccc1 963040577 XKBCMFJWIVWGLZ-XMMPIXPASA-N 433.533 3.691 0 1 IHAF C[C@H](O)C(=O)N[C@@H](C)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1 1772598066 QFBFCXYEKBMPGA-HOIFWPIMSA-N 444.522 3.837 0 1 IHAF CCOC(=O)c1cnc2ccc(OCc3ccc(=NCCCN)[nH]c3)cc2c1SCC 1857644266 KQEBSRKSENIYKQ-UHFFFAOYSA-N 440.569 3.680 0 1 IHAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356302512 XHJYYSLYIQQMBC-VXNXHJTFSA-N 438.616 3.744 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1 13085070 CQGNSPLDOOOTPJ-VWLOTQADSA-N 449.595 3.587 0 3 IHAF COc1cccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)c1 16033011 RZAYGALATYLSJC-ILBGXUMGSA-N 437.499 3.963 0 1 IHAF biogenic CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1ccc(Cl)cc1 28702171 HXDNDDKDZRUZOY-IBGZPJMESA-N 442.903 3.769 0 1 IHAF O=C(C(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)c1c[nH]c2ccccc12 45299061 SDMBIRWKAIBWGY-UHFFFAOYSA-N 430.291 3.642 0 1 IHAF COC(=O)c1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2c3c(ccc2c1OC)OCO3 45388762 PMIZSGHPBHYKBE-UHFFFAOYSA-N 438.388 3.546 0 1 IHAF COc1cc2nc(N3CCN(c4ncccn4)CC3)nc(NC3CCCCC3)c2cc1OC 82119561 QMIGRJBPQYNYGU-UHFFFAOYSA-N 449.559 3.508 0 1 IHAF O=C(c1ccccn1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95667073 KLVVDZRBRPBMRO-PKTZIBPZSA-N 433.939 3.590 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@H](C)[C@H](OC)CN(C)C2=O 95691131 CBWRNOSECAFSLQ-NPPFBWRTSA-N 433.593 3.641 0 1 IHAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)O[C@H]2CCCOC2)c1 96286476 YPZQJNJQSCNYGY-FQEVSTJZSA-N 449.482 3.935 0 1 IHAF CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1 143960879 ILYQIAVPXLQYSF-HSZRJFAPSA-N 432.572 3.962 0 1 IHAF O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4ccoc4c3)cc2)C1 169704596 VMRZXKOBKHEGPT-INIZCTEOSA-N 428.492 3.775 0 1 IHAF COc1cc(Nc2nc3n(n2)C[C@@H](C)C(=O)N3Cc2ccccc2)ccc1-n1cnc(C)c1 299825134 CQLFTQBJXSWTTF-MRXNPFEDSA-N 443.511 3.707 0 1 IHAF COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)c2c1 473149641 JVEWFCQGVVKAPN-UHFFFAOYSA-O 432.519 3.943 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587480163 NOJAZSFEFXYPFK-DEOSSOPVSA-N 444.480 3.794 0 1 IHAF CC(C)([C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)N1C(=O)c2ccccc2C1=O 587582539 MDZFXIYIJWQQSA-UGKGYDQZSA-N 429.428 3.797 0 1 IHAF COCCCNc1nc(C)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587615445 WWHZJMYEVVTNTE-MBSDFSHPSA-N 440.521 4.483 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 587863176 DNEZSYDVUBYLHS-CYBMUJFWSA-N 433.386 3.859 0 1 IHAF COCCC[S@](=O)c1sc2nc(-c3nccs3)cc(-c3cnc(C)n3C)c2c1N 1772573621 BFLRCBSXUWAVFZ-LJAQVGFWSA-N 447.611 3.855 0 1 IHAF CN1CCN(Cc2ccc(-c3cccc(-c4cn([C@H]5CN6CCC5CC6)nn4)c3)cc2)CC1 1857609723 ULYNFWUAYWZWOI-MHZLTWQESA-N 442.611 3.626 0 1 IHAF O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857654294 UPMMAODZPJOUJM-RTBURBONSA-N 425.598 3.979 0 1 IHAF Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl 1857745860 TWXFDOYZBJAPPB-SNVBAGLBSA-N 442.299 3.872 0 1 IHAF CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccc(F)cc5)cnn4c3)cc2)CC1 1911576557 ZWYGWBXSEQXIHK-UHFFFAOYSA-N 431.515 3.829 0 1 IHAF COc1ccccc1NC(=O)NC[C@@H]1O[C@@H](Cc2cc(-c3ccccc3)on2)CC[C@H]1O 2356287341 HFJDFVJSWQCGGH-XQFWAAQXSA-N 437.496 3.623 0 1 IHAF O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2ccccc2)c2nnnn2C2CCCC2)CC1 72136463 IXRNLACFQBHJCT-QHCPKHFHSA-N 443.555 3.858 0 3 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC(C)CC1)[C@@H]1c3ccccc3CCN1C2=O 2456028 DPGJRRAYINADQC-RPWUZVMVSA-N 434.536 3.799 0 1 IHAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 4051940 ITRJHEYAXQSCGI-PKOBYXMFSA-N 449.320 3.815 0 1 IHAF COc1cc2c(cc1OC)NC(=O)N(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)C2 13863042 HJYOVHVIYFAHDI-OXJNMPFZSA-N 437.540 3.722 0 1 IHAF O=C1CCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26382589 GUAKGWYDXPBRKT-LADGPHEKSA-N 425.523 3.782 0 1 IHAF CCOC(=O)C[C@@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 43067029 YCQHMLQVIFMCCE-IBGZPJMESA-N 441.480 3.533 0 1 IHAF O=C(N1CCCCC1)N1CC(O[C@H](c2ccc3c(c2)OCO3)c2cccnc2Cl)C1 73274958 HLHBATTXPJZIRB-HXUWFJFHSA-N 429.904 3.860 0 1 IHAF COc1cccc(CNC(=O)CNC(=O)c2coc(-c3ccc4ccccc4c3)n2)c1OC 82084819 GNMSQJIVNPTBTB-UHFFFAOYSA-N 445.475 3.558 0 1 IHAF Cn1ccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccc3)nc1)c1ccccc12 84711537 XMRQJDILDNJZQW-UHFFFAOYSA-N 438.535 3.818 0 1 IHAF C[C@@H](Nc1c(C(N)=O)nnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)c1ccccc1 95587476 LJDRUYMIGWBCNB-OAHLLOKOSA-N 446.532 3.972 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95873710 FXYBJZPRFFBYNJ-KKUQBAQOSA-N 445.538 3.953 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(CC5CC5)C[C@@H]34)cc2)cc1 95875026 FYZZZDWKAPHWBL-GMQQYTKMSA-N 447.623 3.690 0 1 IHAF O=C(NCCF)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 101306782 RRNFUKFNHGBQEF-HZPDHXFCSA-N 427.505 3.817 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O 106392954 IUKLSMSEHKDIIP-WWKJHZJZSA-N 431.661 3.678 0 1 IHAF O=c1c(N2C[C@H]3CNC[C@@H]3C2)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114709362 LSKXILJQBKMLAT-NHCUHLMSSA-N 449.643 3.802 0 1 IHAF CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(N)=O)c(OC)cc2[C@@H](c2ccccc2)N1 139665995 NJGBVIUDIFQUNF-FYYLOGMGSA-N 430.570 3.599 0 1 IHAF O=C(COc1cc(Br)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CCC1 144848964 MKUSEZLULSJIBH-SFHVURJKSA-N 442.231 3.839 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2CCCC(F)(F)[C@@H]21 206541535 DGDKPTCWEGAKGS-LVCYWYKZSA-N 443.429 3.709 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(C34CCC(CO)(CC3)CC4)[nH]c2c1 586898652 JNJYJEKQDKLADF-UHFFFAOYSA-N 441.553 3.957 0 1 IHAF COc1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1OC 586945369 HFKPKRDJEJISIE-UHFFFAOYSA-N 435.552 3.849 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1ncc(CO)n1C)(c1ccc(F)cc1)O2 587384710 NMGWCJMDEVHTEF-JOCHJYFZSA-N 427.501 3.595 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H]2COC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C2 587470813 OQCIPCICSVHTSJ-BICKSAFISA-N 431.529 3.998 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587765652 CUJBYPWDXFZNGZ-FKIZINRSSA-N 432.293 3.647 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587767115 IIQAKOCLSFDWMS-GTJPDFRWSA-N 447.304 3.577 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(Cn2nc(C)c(Cl)c2C)n1 587870872 KLQDNCLQZUWJQT-UHFFFAOYSA-N 442.882 3.945 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5ccc(F)cc5)CC4)cn3)nccc12 653742616 AIEULFAFWDPGEJ-UHFFFAOYSA-N 432.503 3.552 0 1 IHAF CCOC(=O)[C@@]1(Cc2ccc3ccccc3n2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768316 QYEVKPALPWPZJI-OFNKIYASSA-N 442.437 3.882 0 1 IHAF CN(C(=O)c1cccc(Cl)c1)[C@@H]1CCO[C@H](c2n[nH]c(-c3cnc4ccccn34)n2)C1 1911580378 GKWCMWXKLMXDQX-AEFFLSMTSA-N 436.903 3.765 0 1 IHAF O=C(NCc1cccnc1)c1cc([C@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61930491 PVILRPDCQUTPHB-NRFANRHFSA-N 432.524 3.729 0 3 IHAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C 26663910 ZBFUVTJIIUOCNT-QGZVFWFLSA-N 429.325 3.807 0 1 IHAF CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(N2CCOCC2)c1 28966086 XVYXXIWUFQSTPU-UHFFFAOYSA-N 443.887 3.660 0 1 IHAF O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1 29127599 WMBSUDUVFFGTTA-QFIPXVFZSA-N 427.508 3.916 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)CCc2ccccc21 29399509 WUWJOQQEDQKJQL-LJQANCHMSA-N 433.508 3.587 0 1 IHAF Cc1oc(-c2ccccc2)nc1CC(=O)N(C)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 29545311 CTMRDDSJASQOHX-LJQANCHMSA-N 435.505 3.750 0 1 IHAF CCc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3[nH]/c(=N/C(=O)OC)[nH]c3c2)c1 38254263 WZYFVWXLDFMCQT-RUZDIDTESA-N 442.475 3.579 0 1 IHAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 59075580 QZXPIVIUVFOGGD-HSZRJFAPSA-N 437.521 3.707 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 82198219 KFEZYNQJULGGIU-WXVUKLJWSA-N 446.551 3.907 0 1 IHAF O=C1C[C@@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2ccccc2)CC1 101654752 DWHXMIQHORRZEV-FQEVSTJZSA-N 445.485 3.760 0 1 IHAF Cc1nc2cc(F)ccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(F)cc2s1 103246279 OIYHQABGDGTHBQ-UHFFFAOYSA-N 431.449 3.548 0 1 IHAF COC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O 169372585 BTPZWKMKNMOYLO-PTLBHJGVSA-N 448.581 3.744 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccc(C(F)(F)F)cn1 220175929 VMBAILDOFKOQNV-UHFFFAOYSA-N 442.444 3.888 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(F)c(Br)c3[nH]2)cc1 586927877 YPNDLYVBJOCGKZ-UHFFFAOYSA-N 425.279 3.684 0 1 IHAF CN(C)C(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002599 XHFDXRHUUWRKKF-UTCJRWHESA-N 428.286 3.969 0 1 IHAF CCS(=O)(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1 587172221 DGVCQUUPHZQAHU-UHFFFAOYSA-N 429.448 3.952 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Br)c(O)c3[nH]2)cc1 587226266 XUGQEONSBQPLKI-UHFFFAOYSA-N 433.262 3.529 0 1 IHAF CN1C(=O)CS/C1=C/[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616330 BSWNXEOZPDMLLS-ACNBWNNBSA-N 435.457 3.889 0 1 IHAF COc1ccc2oc(N)c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)c2c1 587743207 CNFPWNUJUGBTST-NIVTXAMTSA-N 433.277 3.909 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587793204 KHAXHUXFGFLYNE-ODXCJYRJSA-N 440.320 3.793 0 1 IHAF Cc1cc(C(F)(F)F)n(CCc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1 587923744 JMNQMAORMVJHHP-UHFFFAOYSA-N 430.477 3.948 0 1 IHAF CC[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)NCCc1ccc(OC)c(OC)c1 1857591142 REVKRIOAKWVOFJ-IBGZPJMESA-N 428.529 3.983 0 1 IHAF CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(c3)OCO4)c2)cc1 1857607630 URBBCOIWQMGDBY-UHFFFAOYSA-N 433.464 3.751 0 1 IHAF CC(C)[C@H](C1CNC1)N1CC2(CCN(c3ncnc4sc(CC(F)(F)F)cc34)C2)C1 1857755267 XNLFOGWQUFHWMA-QGZVFWFLSA-N 439.551 3.552 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCCCCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O 2356344484 AVROBGCULUIOHS-XANJAXJYSA-N 432.598 3.767 0 1 IHAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O 2356557655 VRCNIKFDZXTVPH-HUVFLSCGSA-N 448.556 3.683 0 1 IHAF COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC1(n2cccc2)CCSCC1 2356738252 ADJBAAZSUSNEPR-VXKWHMMOSA-N 433.662 3.840 0 1 IHAF COc1ccc(CNC(=O)c2sc(=O)n(Cc3cc(Cl)ccc3OC)c2C)cc1 61904842 DHCBQDLWAHDDLN-UHFFFAOYSA-N 432.929 3.867 0 3 IHAF Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 263590403 YRDVXQHMKYXHOV-NHYWBVRUSA-N 429.300 3.865 0 3 IHAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4612100 LCRANMBOMIXCGK-YFXJRYMSSA-N 430.589 3.631 0 1 IHAF CC(C)[C@H](NC(=O)COc1cccc(-c2ccccc2)n1)C(=O)c1nnc(C(C)(C)C)o1 13862584 YHOUKALOKNOMFT-FQEVSTJZSA-N 436.512 3.832 0 1 IHAF COc1ccc(CCNC[C@@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc1OC 27885545 SSBIPMPHVUHNNM-KCPMXOJXSA-N 441.568 3.525 0 1 IHAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 28818118 UESRDXOTUAFPQL-MHZLTWQESA-N 435.612 3.821 0 1 IHAF O=S1(=O)c2ccccc2CN1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 29560600 WABVGRGYPGCSGJ-UHFFFAOYSA-N 427.545 3.766 0 1 IHAF CN(Cc1cccc(C(F)(F)F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 34636444 ISHJYWJLUSCDNG-LJQANCHMSA-N 426.389 3.595 0 1 IHAF O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2Cl)CC1 42889456 DKMCLCOKQSDNMP-UHFFFAOYSA-N 445.850 3.804 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5nsnc5c4)CC3)c2c1 45322426 NRBLIBVTSFKVAQ-DEOSSOPVSA-N 449.580 3.536 0 1 IHAF O=S(=O)(Cc1ccccc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72186532 XUWAYXHVDPVAEJ-QHCPKHFHSA-N 441.984 3.972 0 1 IHAF CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O 72317600 MFMDQBPDMCWAMW-UHFFFAOYSA-N 435.355 3.647 0 1 IHAF O=C(CNC(=O)c1csc(-c2ccccc2)n1)NCc1cccc(OC(F)(F)F)c1 82071891 WOXUPAICPFWTDY-UHFFFAOYSA-N 435.427 3.755 0 1 IHAF CCc1nc(C(=O)N2CCC[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cs1 82072853 IWHGDDZWGWHHFI-OAHLLOKOSA-N 427.448 3.525 0 1 IHAF Cc1ccc(-c2nc(C(=O)N(C)CC(=O)NC3CCN(Cc4ccccc4)CC3)co2)cc1 82073872 XEUJDLBXFPPQOT-UHFFFAOYSA-N 446.551 3.503 0 1 IHAF Cc1cccc(CN2CCC(CNC(=O)Cn3ncc4c5ccccc5nc-4c3O)CC2)c1 101786410 HJMJQSKWYFNGIV-UHFFFAOYSA-N 443.551 3.579 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@@H]4C(N)[C@H]4C3)c2c1Cl 103092128 IZEVUZCGZCTIOX-RYUDHWBXSA-N 437.960 3.661 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5[C@@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 255226703 LLBKWFWTEWVDKM-PKJLHHSDSA-N 448.644 3.735 0 1 IHAF CCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC4CC4)c3OC)C2)cc1 261073478 AMWOGDANVYBQDI-OXJNMPFZSA-N 440.544 3.519 0 1 IHAF O=C(c1cc(F)ccc1-n1nccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261154880 PSMGZVKVWYLIHB-PJSAGSTRSA-N 447.392 3.502 0 1 IHAF CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1 473108775 OMFFIQMTUFOANM-HJOGWXRNSA-N 430.596 3.804 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339644 QUUTXFDXRKUSIT-DHLKQENFSA-N 449.434 3.703 0 1 IHAF CCN1C(=O)[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2cc(C)cc(Br)c21 587417888 QGLATKSAHRONMK-SZNDQCEHSA-N 428.282 3.776 0 1 IHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@H]3C2)cc1 587532484 NMZUKISGGKBWMT-PZGSVQSZSA-N 437.561 3.918 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(OCCN2CCOCC2)c1 587592064 HIEWWIWGGIBQQV-OZXSUGGESA-N 447.487 3.806 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606435 CLZGHZXMHNKYCJ-OFVILXPXSA-N 432.428 3.747 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587767116 IIQAKOCLSFDWMS-LAJNKCICSA-N 447.304 3.577 0 1 IHAF COc1cccc(OC)c1[C@@]1(CCCCCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21 962904929 ODFDKGOCXMFLRT-UUOWRZLLSA-N 445.487 3.721 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@H](C=Cc1csc(-c2csc(C(C)(C)O)n2)n1)OC 2356429654 DEBRBEDKRGQAPL-DOMZBBRYSA-N 438.571 3.862 0 1 IHAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@H]2Cn3c(nc4ccccc43)[C@@H]21 36378232 KIKXSUICCPMQOQ-ZOCIIQOWSA-N 430.430 3.626 0 3 IHAF CCCCc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)CCc2cccs2)cc1 61904789 YYFPWWHYANKKGF-QFIPXVFZSA-N 448.610 3.519 0 3 IHAF COc1ccc(Cn2cnc3cnc(Nc4ccc(C(=O)N(C)C)cc4)cc32)cc1OC 82083124 DFBMWRNCVPMUGW-UHFFFAOYSA-N 431.496 3.942 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCC(C)(C)CO)cc1 773094 OYZYJPSOKIWCLJ-TZIWHRDSSA-N 447.938 3.772 0 1 IHAF COc1cccc(OC)c1OCCNC[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 13517476 XRTCZMPGERZCKE-JOCHJYFZSA-N 435.520 3.989 0 1 IHAF CC[C@@H](C)c1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523140 KLNIHTYXOOSMBC-GOSISDBHSA-N 445.567 3.919 0 1 IHAF COc1cc2c(c(OC)c1OC(C)=O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 26578488 XDTCYUZOIFRQND-KRWDZBQOSA-N 443.521 3.502 0 1 IHAF Cc1ccccc1[C@@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O 40949271 VWIQZGAVBPGLRS-QFIPXVFZSA-N 425.960 3.703 0 1 IHAF CCCn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21 64454041 RQMUCGKCHQVFCE-UHFFFAOYSA-N 434.565 3.842 0 1 IHAF CCOC(=O)C1=CC(=C2CCC(=O)CC2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 85595026 WCTXSRMZMQVZAM-FQEVSTJZSA-N 428.481 3.506 0 1 IHAF biogenic,in-vitro O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95604907 OFPKGZSVQCTKNW-VJBWXMMDSA-N 434.442 3.594 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2 95730404 BFKPGMXAQGECHU-VAKHBYJMSA-N 441.547 3.606 0 1 IHAF COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(C)c3)cc2)cc1 100101559 AZJRJIDFEPPJHY-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF COc1ccccc1-c1ccc([C@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccccc2C)cc1 100106402 YKZHCIPBKAOCEU-BSRHZMJTSA-N 434.561 3.799 0 1 IHAF CC[C@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)nn3)nc21 169706782 CRHUKNBYXYKXBS-HNNXBMFYSA-N 431.548 3.672 0 1 IHAF CN[C@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4[C@@](C)(CO)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C 255280502 XIIQNPDBQYQJDK-MSJRYFFISA-N 430.677 3.683 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N(C)C4CCCC4)c3F)C2)cc1 261186356 XOWNTAMRMDSVHT-HRAATJIYSA-N 441.551 3.849 0 1 IHAF O=C(NC[C@H](c1ccccc1)n1ccnc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299833457 YCFUYXAFXKMNLF-HSZRJFAPSA-N 446.532 3.703 0 1 IHAF COc1ccc2c(C)c(CCc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)c(=O)oc2c1C 586918820 QEQDAXCSBHAGPY-UHFFFAOYSA-N 446.551 3.832 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Cl)c(C)c3[nH]2)C(C)C)cc1 586933891 ZEQGMAPOJLAHOK-LJQANCHMSA-N 448.976 3.836 0 1 IHAF CCCCCOc1cc2nc(CCCNS(=O)(=O)CC)[nH]c2cc1Br 586943196 XTDYQWWGAYOUBX-UHFFFAOYSA-N 432.384 3.766 0 1 IHAF CCCCOc1cc2nc(CSc3nc(O)cc(O)n3)[nH]c2cc1Br 586966258 CVTRGEDQLZBJCJ-UHFFFAOYSA-N 425.308 3.998 0 1 IHAF O=C(NC1(c2nc3cncnc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587241079 YQBGWBXMRBLKIG-UHFFFAOYSA-N 441.491 3.897 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Br)cccc1N1CCN(C)CC1)O2 587378609 WDDKHBMJTSSNFY-LJQANCHMSA-N 430.346 3.798 0 1 IHAF CCC(=O)Nc1ccccc1[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577017 IYXUXKGTXYVOQE-YKSBVNFPSA-N 433.416 3.682 0 1 IHAF COc1cc(C[C@@](C)(C(=O)O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1O 587661249 VHCNOKFRXMKCBE-VWLOTQADSA-N 448.450 3.959 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)/C=C/C(=O)O)cc2)N1 587745142 VGRCVCIPSIWNOD-LQCMPRKPSA-N 447.304 3.965 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21N[C@H](C)Cc2ccc(F)c(Br)c21 587776311 XFKZOOVNPRCJSZ-DCWGHEPTSA-N 438.429 3.998 0 1 IHAF CC(=O)c1ccc2c(c1)[C@](C(C)=O)(c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621180 CBHRLIXWJIUZJQ-OFVILXPXSA-N 437.492 3.968 0 1 IHAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@]1(O)Cc1ccccc1 1772587532 WHKSICOHHXQLPF-DEOSSOPVSA-N 437.927 3.994 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356503657 PBLXVDNSLUFVHF-SVWOGHNJSA-N 446.628 3.944 0 1 IHAF CC[C@@H](C)[C@@H](NC)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 2356781655 BONVYOKAPOATIH-MEBBXXQBSA-N 445.199 3.986 0 1 IHAF C[C@@H]1C[C@H](O)C[C@H](O)CCCCCCCCCCCC[C@@H](O)C[C@@H](O)C=CC(=O)O1 2356875579 ZRNPXUOBYDVONQ-CCSDVLNMSA-N 428.610 3.783 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4296460 SYCSNQNWVVSFFU-FPOVZHCZSA-N 432.904 3.602 0 1 IHAF Cc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)cc1 5434023 ANHXVWBPZGYADD-ONCXSQPRSA-N 438.509 3.709 0 1 IHAF biogenic C[S@@](=O)CCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21 28346758 UQFXLZOZOJMMLE-NDEPHWFRSA-N 442.372 3.587 0 1 IHAF CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4ccccn4)s3)c2)CC1 34392578 ORLXLKYURVKUJC-UHFFFAOYSA-N 439.566 3.737 0 1 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 58500259 YDAFNZGJRSJYNL-HOFKSAHLSA-N 448.412 3.546 0 1 IHAF COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 72175033 WDDCSCYJPKDFON-UHFFFAOYSA-N 435.919 3.607 0 1 IHAF Cc1ccc(CCN2C[C@H]3[C@H](NC(=O)[C@@](O)(c4ccccc4)C4CCCC4)[C@H]3C2)cc1C 101141646 CXHDLSIBBCDCEP-ARXPIFDKSA-N 432.608 3.970 0 1 IHAF Cc1ccc2nc(NC(=O)NC(=S)n3c(C)nc4cc(F)ccc4c3=O)sc2c1 103246304 NDJOTZYIYHSECU-UHFFFAOYSA-N 427.486 3.717 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCNCC4)CC3)cc12 114709887 LNBMTOYLIGPZJE-HDICACEKSA-N 429.634 3.858 0 1 IHAF CC(C)(C)c1cc(F)c2c(=O)n(Cc3ccc(-c4cc[nH]c(=O)c4)cc3CO)ncc2c1 209441458 IMQBHYSXBWWOOO-UHFFFAOYSA-N 433.483 3.729 0 1 IHAF COc1ccc(-c2cc(NC(=O)N[C@H](C(=O)O)c3ccc(O)cc3)c(C(=O)O)s2)cc1 299863902 QDJPZXKTPYTUQX-KRWDZBQOSA-N 442.449 3.775 0 1 IHAF O=C1CSC[C@@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)N1 587043376 LBDWJZRJEIZEOG-AWEZNQCLSA-N 438.406 3.877 0 1 IHAF COc1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)nn1-c1ccccc1F 587155384 FSWQJHMFLQEFEM-UHFFFAOYSA-N 431.431 3.623 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc(C)c4[nH]2)cn3C2CC2)CC1 587172401 HUHLERYFNBDEMK-UHFFFAOYSA-N 446.530 3.864 0 1 IHAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2)[C@H]1c1ccc(F)cc1 587339887 GLISFKVOZHBBQW-AZGAKELHSA-N 445.446 3.935 0 1 IHAF Cc1cccc([C@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587361175 RXLYDHZUHDPMJZ-GMAHTHKFSA-N 441.480 3.534 0 1 IHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)C(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587413936 UIFSVXQIBDMXPB-RCZVLFRGSA-N 447.443 3.561 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587761268 ABDCOPZNFJAMTL-GIPWTMENSA-N 436.325 3.613 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(C)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810750 VUPXYTAXWOZNAA-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF CC(C)(C)OC(=O)Nc1nc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cs1 963234904 RMQPYYAXQDRGSI-WBVHZDCISA-N 426.498 3.727 0 1 IHAF COC(=O)c1cccc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)n1 963905067 VCXWSYXNYNKYCU-IIBYNOLFSA-N 440.496 3.903 0 1 IHAF O=c1nc(N2CCOCC2)oc2c(-c3ccc(CO)cc3)c(OCc3ccccc3)ccc12 1772576737 QCEUNEIPEQFJSO-UHFFFAOYSA-N 444.487 3.763 0 1 IHAF CN(C)C(=O)CN1C[C@@H]2C=C(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)C[C@H]2C1 1772648191 UOCMTEODKKUQFN-IRXDYDNUSA-N 445.542 3.742 0 1 IHAF CC(C)[C@H]1CNC(=O)N1c1ccnc(NC2(c3cn(-c4ccc(Cl)cc4)cn3)CC2)n1 1857541417 YXIXBUREGCTXCV-QGZVFWFLSA-N 437.935 3.971 0 1 IHAF C[C@@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@]1Cc1ccccc1 1857546882 SXCHLPYUCIEXAY-VGGRNRAKSA-N 428.532 3.730 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CC[C@@H](O)C3)cc21 1857597677 XVGPMXDBHOPFTO-JOCHJYFZSA-N 441.531 3.547 0 1 IHAF CC(=O)O[C@H]1[C@H](OC(C)=O)C2=C(C)C(=O)O[C@@H]2CC(C)=CCC[C@H](C)[C@H]2CC[C@@]1(C)O2 2356595726 QZBVUJFNAUZPBE-LFBCRBFSSA-N 434.529 3.796 0 1 IHAF COc1cc(C=CC(=O)OC[C@@](C)(O)c2cc3cc(OC)c(OC)cc3o2)ccc1O 2356615074 TTYWRLXZHBHGQA-HSZRJFAPSA-N 428.437 3.628 0 1 IHAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O1 2356648756 OXPUVXANXMWSSL-WFGCXUCXSA-N 444.609 3.607 0 1 IHAF COc1cc(O)c([C@@H](CC(=O)N2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 13661302 ZDKAQYGEGARZCD-KRWDZBQOSA-N 445.512 3.580 0 3 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4051634 BNGPTXBTNDKREV-GGBSJPMNSA-N 444.531 3.897 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)NCc2nc(N3CCCC3)c3cc(Cl)ccc3n2)c1 12125338 YNJSELRMLVPSOD-UHFFFAOYSA-N 430.961 3.979 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@H](Oc1c(C(=O)O)ccc3c1C=CC(C)(C)O3)CO2 13434216 HYURYBOIAWCYNB-LJQANCHMSA-N 426.421 3.609 0 1 IHAF biogenic C[C@H]1C[C@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)C1 20377447 MMNDUEUKLIKNQQ-DENAFPEJSA-N 443.613 3.824 0 1 IHAF COc1ccc(CCNCc2cccn2-c2c(C(=O)O)cnn2-c2ccccc2)c(OC)c1 20413830 CWYNPHCIQAVCMQ-UHFFFAOYSA-N 446.507 3.711 0 1 IHAF OC[C@H]1O[C@@H](n2c(Cl)c(-c3ccsc3)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505295 YDEHDUKMWOZWKJ-DNNBLBMLSA-N 434.728 3.942 0 1 IHAF CC(C)[C@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82206905 QSJNTGSFNDEXLW-LJQANCHMSA-N 442.535 3.556 0 1 IHAF O=C(CN1CCCCC1)Nc1sc2c(c1C(=O)N1CCC(F)(F)CC1)CCCC2 95559959 CNBUHFOUAFLYPB-UHFFFAOYSA-N 425.545 3.923 0 1 IHAF Cc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(Cl)c4C)n[nH]c3C2=O)cc1 96916152 AGWOFOKQPOYZQT-UHFFFAOYSA-N 430.917 3.684 0 1 IHAF COc1cc(/C=C/[N+](=O)[O-])c(-c2cc3c(cc2/C=C/[N+](=O)[O-])OCO3)c(OC)c1OC 103227147 QHCMSHQKLRQMRY-YDFGWWAZSA-N 430.369 3.603 0 1 IHAF CN(C)C(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21 103242165 UBJIKKSURAYJIB-RPWUZVMVSA-N 435.616 3.527 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(OC2CN(c3ncc4nc(-c5ccsc5)oc4n3)C2)cc1 142184111 AGJHSIQJCCFQKU-ZDUSSCGKSA-N 435.509 3.811 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C2)cc1 169709140 TYNKIQOOPJQSPH-UQASEVPWSA-N 431.483 3.970 0 1 IHAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 207254044 RVDVNYIESZTRRB-KRWDZBQOSA-N 445.441 3.846 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12OC[C@H](C)C[C@H]2O 255272170 UTSMACJXUMPFQH-ZNVNOQAGSA-N 448.644 3.735 0 1 IHAF CC1=CC[C@H](C(=O)OCc2ccccc2)[C@H](C(=O)NS(=O)(=O)c2ccc(C)cc2)C1 299868624 RYCGXWUSGIURLV-LEWJYISDSA-N 427.522 3.516 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299879789 LFXZIOOPHHWIRB-VQUVXCFPSA-N 446.954 3.703 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)c2c1 503886588 BJRTZLZJYHGJHK-MRGBEWALSA-N 438.568 3.594 0 1 IHAF biogenic CCOC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@H](OC)C1 587343248 JBRGGHFTLQKVLV-VIZSFHNOSA-N 429.444 3.506 0 1 IHAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587511103 IZXURZLUOOOBQA-RUZDIDTESA-N 437.492 3.759 0 1 IHAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591098 UOHCEXNZYUYXDK-KOSHJBKYSA-N 428.400 3.719 0 1 IHAF COc1ccc(OC(F)F)c([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962626995 DXPQLDYTJSBSGR-WBMJQRKESA-N 433.329 3.884 0 1 IHAF CC(C)Oc1ccc(Nc2ncc(C(N)=O)c(=O)n2Cc2ccc(Cl)cc2)cc1F 1772634955 GHZMEQHDNWCEFY-UHFFFAOYSA-N 430.867 3.714 0 1 IHAF CN(C(=O)c1ccc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 1857774363 KPJYOHUNPRHGGZ-UHFFFAOYSA-N 444.514 3.910 0 1 IHAF CN(C(=O)c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1 1911580418 MBCIASJGMFPSJG-UHFFFAOYSA-N 435.503 3.680 0 1 IHAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@H](O)C[C@@H](O)C=CC=C1 2356718371 UGEFTPDLHPVPKD-CQJMVLFOSA-N 439.596 3.988 0 1 IHAF CC(=O)C[C@@H]1OCc2cc(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 2356872248 YQQLFNGTZOJDPF-FQUCOQSKSA-N 444.568 3.820 0 1 IHAF COc1cc(C[C@]2(CCC(=O)N3CCCC[C@H]3c3cccnc3)CCC(=O)N2)ccc1F 11785710 VJNJRHQIEWKZCN-SQJMNOBHSA-N 439.531 3.955 0 1 IHAF COC(=O)COc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)NCc1ccc(OC)cc1)CC2 12604351 RVZRBOFBPSXZDB-FXAWDEMLSA-N 439.552 3.921 0 1 IHAF biogenic O=C1O[C@](O)(c2ccc3c(c2)OCO3)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2 13761472 XRNWLGYOIPZNLV-RUZDIDTESA-N 430.412 3.542 0 1 IHAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)CF 26392548 RSUGXGPBFQPEPC-NHCUHLMSSA-N 428.504 3.594 0 1 IHAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1F 26657917 WITUQJFGIOQVDP-INIZCTEOSA-N 433.288 3.638 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 29215271 KRNNSVFLMXRFAE-KRQVXIAISA-N 426.513 3.724 0 1 IHAF CC1(C)CCc2cc(/C=C/C(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1 40404166 OGMUQWIGCUMXCQ-RMKNXTFCSA-N 432.517 3.630 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1 64504159 MKKLXKXAAUILMN-UHFFFAOYSA-N 425.536 3.986 0 1 IHAF CCCC[C@@H](CC)CNc1nc(N2CC[C@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82128487 ILQHXFQFNVSRDW-MSOLQXFVSA-N 443.592 3.990 0 1 IHAF COc1cc([C@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2O)ccc1OCC(=O)O 103181252 ZZYRKPOKGJWUFY-HXUWFJFHSA-N 446.459 3.856 0 1 IHAF O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)c1cccc(Cl)c1)c1nsnc21 219729553 NPRFEKMRZLTXIW-UHFFFAOYSA-N 440.889 3.953 0 1 IHAF Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)C[C@@H]2c2cccc3c2OCCO3)cc1 299840669 YILKRQSNHJJFJH-OAHLLOKOSA-N 426.416 3.820 0 1 IHAF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cccnc3[nH]2)CC1 586927346 XCOWKRFIABGAQH-UHFFFAOYSA-N 442.541 3.798 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(O)cc3[nH]2)c1 586930338 JXOPDTRVHBUTSF-UHFFFAOYSA-N 428.558 3.956 0 1 IHAF CN(Cc1nc2cc(Cl)cc(Br)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169652 GAMOBRWFDYVQMH-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF CCOCCN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587587174 LJDIYGRRBJXGJS-SQJMNOBHSA-N 431.444 3.632 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 587607043 GWNIDBMRSDCVGQ-MELQQIDZSA-N 436.460 3.509 0 1 IHAF CCOc1ccc(-c2nn(C(=O)C(C)(C)n3cncn3)c(=O)c3ccccc23)cc1OCC 587668407 AHFJKORRIBTCOF-UHFFFAOYSA-N 447.495 3.528 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccccc2NC=O)N1 587740133 DACOHJOFTDDLQG-ODXCJYRJSA-N 435.293 3.799 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)O 587792393 KSQGKIHNMCIPIK-PRWKNARSSA-N 438.293 3.858 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587797064 LPEIOGLYTITDBF-ZGLRSVDFSA-N 444.341 3.860 0 1 IHAF C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ncccc2C(F)(F)F)C1=O 1857550109 QVSZFVNYJYNUGG-KRWDZBQOSA-N 433.474 3.929 0 1 IHAF Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c(Br)c1 8598266 GNGRUOWBCWEOIC-UHFFFAOYSA-N 427.345 3.993 0 3 IHAF CCN(CC)CCCN1C(=O)C(=O)[C@H](C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1 2255029 ICROROLWTFDWNZ-VXKWHMMOSA-N 433.508 3.511 0 1 IHAF O=C(O)CN1CN(Cc2ccc(Br)cc2F)c2ccc(Cl)cc2C1=O 13649874 HNBMSLBDOUEOEY-UHFFFAOYSA-N 427.657 3.746 0 1 IHAF CC(C)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429855 FZBYCMCIEDXRJB-ZBFHGGJFSA-N 435.446 3.951 0 1 IHAF biogenic COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCCCN)ccc1-3 28018825 GPYZPKNSOGHHNE-UHFFFAOYSA-N 447.535 3.654 0 1 IHAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)N[C@H]4CCCc5ccccc54)cc3)nc2c1 36410613 RAMODSQMZVBGSV-FQEVSTJZSA-N 446.532 3.685 0 1 IHAF CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(C4CCCC4)CC3)oc(=O)c12 43015126 KKDHJXDWTVNXPT-UHFFFAOYSA-N 434.540 3.886 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66148471 OXIXSNXQOJMFHN-ZJMJOCHXSA-N 443.385 3.994 0 1 IHAF CCCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143345 DLRDJSLNXUGMGI-UHFFFAOYSA-N 442.560 3.936 0 1 IHAF O=C1N[C@@H](c2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1ccc(C(F)(F)F)cc1 95664123 KTOVIRYPPALXRS-WIYYLYMNSA-N 444.457 3.934 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(CC5CC5)C[C@@H]34)cc2)cc1 95875024 FYZZZDWKAPHWBL-QKDODKLFSA-N 447.623 3.690 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894493 DOLIPALMSXMAIO-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF CCCCS(=O)(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 101283316 MFTIMBVMXDIZOP-XKQJLSEDSA-N 434.480 3.754 0 1 IHAF O=C(Nc1ccc(O)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1 103256382 VJWIEZXVCVSSRN-UHFFFAOYSA-N 442.479 3.878 0 1 IHAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccccc1C 169686013 UIUFUQZCCYEGES-SXWKCWPCSA-N 435.524 3.907 0 1 IHAF CC1=NC(=O)N[C@@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)[C@H]1C(=O)O 169720026 DEXUEAINHVVMAR-VXKWHMMOSA-N 433.464 3.927 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3n[nH]c4ccc(F)cc34)c2)c2cncnc21 261113665 ILBZPKMQCIEVIF-UHFFFAOYSA-N 443.442 3.906 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 299883331 RDTPLGWALKAFEX-IFMALSPDSA-N 433.508 3.737 0 1 IHAF CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NCc1ccccc1 525915153 GGLFANNWLBOLJZ-IZZNHLLZSA-N 430.548 3.678 0 1 IHAF biogenic COC(=O)c1cc2nc([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)[nH]c2cn1 587030419 DSBUZEPLEAHYRT-IXIHQHOXSA-N 429.527 3.871 0 1 IHAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587259180 YGPAYWLORJDUNK-QFIPXVFZSA-N 443.551 3.967 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)CC2=O 587472219 ZIJPZXGAOXMZNI-MBSDFSHPSA-N 439.508 3.725 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590259 BFSJPRFMYZIPCH-SQJMNOBHSA-N 432.428 3.690 0 1 IHAF CCOc1ccc(-c2nn(-c3ccc4nnc(C)n4n3)c(=O)c3ccccc23)cc1OCC 587670290 SCNBZZGXKLWLEM-UHFFFAOYSA-N 442.479 3.596 0 1 IHAF COc1cc2c(cc1OC)[C@]1(CCC[C@H](N3CCC(CN(C)C)CC3)C1)N(C)[C@H](C)C2 962640017 YJYQJEJWOKFNIW-BORKOYIJSA-N 429.649 3.992 0 1 IHAF OC(O)[C@]1(c2cccc(Br)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962701271 JVGSGAQNDWLYLK-QRWLVFNGSA-N 438.362 3.506 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1ccc(OCC(=O)O)c(Br)c1 963608392 KXXLQARJFRLZIV-GIPWTMENSA-N 436.302 3.553 0 1 IHAF CN1CCN(Cc2cn(C(=O)c3ccccc3Br)c3ccc(F)cc23)CC1 1772604914 MYRSRMMKEDZZMI-UHFFFAOYSA-N 430.321 3.979 0 1 IHAF CC1(C)CC=C(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1 1857646248 ACSXYVBEJQOTGI-UHFFFAOYSA-N 445.560 3.685 0 1 IHAF CC(C)[C@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O 2356652394 ZQNYDKADAGQIHK-JUKQKCLGSA-N 446.628 3.785 0 1 IHAF COC(=O)[C@@H](O)CC(C)=CCC[C@@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356719211 QPDZPWIKRHCGIW-AVRDEDQJSA-N 447.572 3.799 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4546246 HIDKPFBJHOIWPJ-TZYHBYERSA-N 430.589 3.631 0 1 IHAF O=C(NCCCCCCNCCc1ccc(O)c2[nH]c(=O)sc12)Nc1ccccc1 13524219 HFZQHWABRPOZHE-UHFFFAOYSA-N 428.558 3.809 0 1 IHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)c(OC)c1 16043115 CNTURQDTTYMYSJ-PXDATVDWSA-N 447.535 3.526 0 1 IHAF biogenic Cn1c(N2CCO[C@@H](c3ccc(NC4CCCC4)cc3)C2)nc(-c2ccncc2F)cc1=O 35984768 FXGBYZAWOYEUBN-HSZRJFAPSA-N 449.530 3.914 0 1 IHAF CC(C)C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40953888 HPYXTLFBMFXODB-QATZYRQISA-N 446.676 3.530 0 1 IHAF CC(C)n1cc(CN2CCC(N3Cc4cccc(C(N)=O)c4C3=O)CC2)c2ccccc21 68248919 SRQRRBLLTSGSRF-UHFFFAOYSA-N 430.552 3.942 0 1 IHAF CCc1nc(C(=O)N2CCC[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C2)cs1 82069386 KTABNCZLYHZXGM-AWEZNQCLSA-N 441.475 3.773 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95797520 LSELXQAPRLUSPO-LSQMVHIFSA-N 445.494 3.696 0 1 IHAF O=C(Nc1cccc(NC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)n1)C1C[C@@H]2CCC[C@@H](C1)C2=O 101195105 HDSOXZZWAPFKMC-VPQNOXPISA-N 437.540 3.749 0 1 IHAF O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1 114599223 BDBDYFWUCQEXEB-UHFFFAOYSA-N 437.562 3.967 0 1 IHAF CN(C)C(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116254582 QVOPTQYYSQKUBC-RUZDIDTESA-N 441.491 3.506 0 1 IHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1[nH]c(C2CN(C)C2)nc1C 141943703 JSFLNEBPVRTDKK-UHFFFAOYSA-N 425.536 3.834 0 1 IHAF CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1cn[nH]n1 217883282 UUZWKHDGRRCFCC-UHFFFAOYSA-N 440.331 3.622 0 1 IHAF COC(=O)[C@H]1CCCN1[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 219412889 YRSNJXQUGCDFGH-PXDATVDWSA-N 431.492 3.792 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H](CC)Sc3nc(C)cc(O)n3)[nH]c2c1 586964093 UNYQMNVWSHZTMQ-INIZCTEOSA-N 435.575 3.689 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(F)c(F)c(F)c2[nH]1 587000148 MXECZJYOIPSJRB-UHFFFAOYSA-N 426.192 3.711 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(-c3ccnc4[nH]cc(Br)c34)nc-2[nH]1 587003439 KONPWIOQOWKDKE-UHFFFAOYSA-N 436.273 3.928 0 1 IHAF COC(=O)c1cc2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2cc1OC 587019043 DHAVILWEWPQKNH-UHFFFAOYSA-N 428.495 3.719 0 1 IHAF O=C(Nc1nc(Cc2nc3ccc(Br)nc3[nH]2)cs1)c1cccc(O)c1 587020092 WEEUFOHQIRIYGP-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF CCOC(=O)c1c(NC(C)=O)sc2c1CCC[C@@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587453328 QGIZQNPPRXYMIK-CMJOXMDJSA-N 441.505 3.871 0 1 IHAF CN(C)C(=O)COc1cccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587574631 YCAMGJMWZWPWPH-DHLKQENFSA-N 433.460 3.736 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587585026 BZYOPFHPSDNTRT-JYFHCDHNSA-N 444.487 3.764 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)N[C@H](C)Cc2cc(Br)c(F)cc21 587797597 MKGTZQZIFUVXGI-BLVKFPJESA-N 430.314 3.614 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1nc3nonc3nc12 587799516 ZSKBHQKGEKWEPZ-GSDQLPOLSA-N 438.260 3.721 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587845227 CZOWGGUFSLJNGB-YPMLDQLKSA-N 426.307 3.825 0 1 IHAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OCCN3CCOCC3)c(OC)c2)N1 962949149 PIRZVKTZPMMNQC-DFBJGRDBSA-N 435.568 3.901 0 1 IHAF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1NCCc2c(Cl)cc(Cl)cc21 963105497 JYRHFGLXAGDECR-YPLQCARHSA-N 430.328 3.577 0 1 IHAF COc1cc2c(cc1OC)[C@@H](Cc1nc3cccnc3[nH]1)N(C(=O)c1ccccc1N)CC2 963143110 RCSZGDOVVYSHSK-HXUWFJFHSA-N 443.507 3.540 0 1 IHAF COc1ccc2c(Br)ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2n1 963513103 YCQQYSICGLBOAW-JXFKEZNVSA-N 443.297 3.708 0 1 IHAF COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1cccc2ccccc12 1772632186 SQOLFDPPCIHHBR-UHFFFAOYSA-N 449.576 3.788 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@H](C[C@@H]1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2 1772647328 ZPTWYAMVKNUYLG-FXAWDEMLSA-N 432.520 3.772 0 1 IHAF CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c1ccsc1C(=O)OC)[C@@H]23 1772649884 DIIRQUHLHAAVIX-FAJBIJEISA-N 440.631 3.588 0 1 IHAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)c(F)c1 1857583338 CESOSYLQMRHUSE-UHFFFAOYSA-N 431.471 3.651 0 1 IHAF CC1=CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1 1857596232 BGSPUEOKDURDLR-MONBJTKQSA-N 431.540 3.666 0 1 IHAF COc1cccc2nc(C[C@@H]3CN(C(=O)c4cccc(F)c4)CC[C@H]3CC(=O)O)[nH]c12 2356322579 QBYZVNGLWAQGFF-GOEBONIOSA-N 425.460 3.506 0 1 IHAF CCCC(=O)O[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@@H]3OC(=O)C(=CC=C4CCCC(C)(C)C4)[C@@H]3[C@H]21 2356788110 BWSZCKKJVLOPJO-PZCAJWILSA-N 448.512 3.542 0 1 IHAF CN(Cc1cc(C[C@@H]2CNCC[C@H]2CC(=O)Nc2cccc(O)c2)no1)c1ccccc1 2356828006 IRFXMHVMKUHELA-RBUKOAKNSA-N 434.540 3.814 0 1 IHAF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(OC)c(OC)c1OC 773495 XFAJBNJCDSAGRM-HNNXBMFYSA-N 444.459 3.674 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4153412 YGGRVUQWWVTONA-PDXXHEQOSA-N 438.524 3.605 0 1 IHAF COC(=O)c1cccc(Nc2c(-c3cc(Br)ccc3O)nc3[nH]cnn23)c1 8608092 LJQHZAKWFACGMA-UHFFFAOYSA-N 428.246 3.723 0 1 IHAF O=C(O)C1CCC(NC(=O)[C@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C(=O)O)CC1 29406829 OARONOATNPAMKW-JKYAZJQKSA-N 437.536 3.939 0 1 IHAF COCCNC(=O)[C@@H](C)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1 33116014 ISFVFDZZMDQYIZ-KRWDZBQOSA-N 435.524 3.746 0 1 IHAF COC(=O)[C@@H](NC(=O)c1cc(COc2cccc3sc(C)nc23)on1)c1ccccc1 45245957 YXBKKJXISGIAMQ-IBGZPJMESA-N 437.477 3.816 0 1 IHAF COc1cccc(CN(CCN(C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1 49034075 OMVMGDVRMSCTFN-UHFFFAOYSA-N 435.553 3.899 0 1 IHAF NC(=O)CCCC[C@]1(c2ccccc2)CC(=O)[C@@H](SCCc2ccccc2)C(=O)O1 58498231 NNDAUEZKYMUEKL-ISKFKSNPSA-N 425.550 3.788 0 1 IHAF CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 96174587 OBXWGHIIUPFBTP-UHFFFAOYSA-N 436.900 3.617 0 1 IHAF Cc1cc(F)cc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1 101129477 HCIWYJBNOIJKCC-GOSISDBHSA-N 439.487 3.690 0 1 IHAF COc1ccc2nc(N3C(=O)C(=O)[C@H](C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 169691854 XWDZCUNHPPMTJK-ZWKOTPCHSA-N 436.445 3.955 0 1 IHAF CC1=NC(=O)N[C@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)[C@@H]1C(=O)O 169720029 DEXUEAINHVVMAR-FGZHOGPDSA-N 433.464 3.927 0 1 IHAF COC[C@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201209831 MVNFTSJOKCJMGW-NORAOPNRSA-N 439.600 3.548 0 1 IHAF C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nn2ccnc12 208236809 JDBFJYXPPSRGTL-INIZCTEOSA-N 429.484 3.660 0 1 IHAF O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCOCC2)c(-c2ccn[nH]2)c1 224351442 CIMQEFIVVZKGJL-UHFFFAOYSA-N 449.845 3.729 0 1 IHAF CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@]543)[C@@]2(C)[C@@H](O)C[C@H]1O 299873030 BKVDVQYVPMCYQR-YADXZHCCSA-N 430.585 3.866 0 1 IHAF in-vitro O=[S@](CCCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)cc1 586961660 XKIQOPTZIIOWCA-RUZDIDTESA-N 433.253 3.826 0 1 IHAF CCOc1cc(/C=C/c2nc3ccc(-n4cnnn4)cc3[nH]2)cc(Br)c1OC 586976771 BUNTWSCEVQDSHV-QPJJXVBHSA-N 441.289 3.879 0 1 IHAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1 587201670 ASGPAMGZACHBCD-CYBMUJFWSA-N 436.237 3.907 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582429 PPKYBQGHOYXKBX-URXFXBBRSA-N 436.464 3.860 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc3c(c2)c(C)nn3[C@H]2CCS(=O)(=O)C2)N1 962945106 IYGMBVZWHZOVKM-JLHGSKIFSA-N 449.580 3.594 0 1 IHAF C[C@@H]1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@@]1Cc1ccccc1 1857546883 SXCHLPYUCIEXAY-ZXSCSJPZSA-N 428.532 3.730 0 1 IHAF COc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1 1857631162 FJBOTWLVNUWQIU-UHFFFAOYSA-N 428.577 3.623 0 1 IHAF COc1ccc2[nH]cc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)c(=O)c2c1 2356763635 OULYZZYARDNUQB-PMASJOIYSA-N 433.552 3.572 0 1 IHAF CCCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363180 MRGCLQIPSPDJAK-LJQANCHMSA-N 431.577 3.854 0 3 IHAF COc1ccc([C@H]2CN3C(=O)CN(CC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)cc1 15959120 QHAKCBXNRUCPEX-FQRUVTKNSA-N 431.536 3.864 0 1 IHAF biogenic C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(OCc2ccccc2)cc1 27200282 RJKOYONXNLNXMV-KRWDZBQOSA-N 445.523 3.549 0 1 IHAF CC(=O)NCc1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40487426 MEJOLWFQFOZGKV-UTGRISEESA-N 448.306 3.920 0 1 IHAF O=C(CN1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 40935097 YAGWGHUBZRLUNH-UHFFFAOYSA-N 445.519 3.933 0 1 IHAF O=C(NC[C@H]1CCCO1)[C@H](Cc1c[nH]cn1)Nc1nc(-c2cc3ccccc3o2)cs1 82193857 JXUHOPRSCZJMSP-SJORKVTESA-N 437.525 3.598 0 1 IHAF CSc1ccccc1Nc1nc(N2CCC[C@H](N)C2)nc2c(NCC3CC3)ncnc12 84596494 QIHGNXDRDHNVTP-HNNXBMFYSA-N 436.589 3.635 0 1 IHAF O=C(CCCOc1ccc(Cl)cc1Cl)N[C@@H](C[C@@H]1NCc2ccccc21)C(=O)O 84730501 UCNPNVDHYOUWLU-ROUUACIJSA-N 437.323 3.956 0 1 IHAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)Nc2ccncc2)C1 95576466 LIXSBGIWYDEXJR-LVNIDGMPSA-N 441.535 3.600 0 1 IHAF COc1ccc2c(C)cn(S(=O)(=O)c3ccc(OC)c(NC4CCN(C)CC4)c3)c2c1 95577457 RXFRUGMTZDFIIV-UHFFFAOYSA-N 443.569 3.710 0 1 IHAF Cc1cccc2cc(C(=O)Nc3cncc(C(=O)c4cn(C(C)C)c5ncncc45)c3)nn12 169707996 XKNXGTPXGYDBGF-UHFFFAOYSA-N 439.479 3.847 0 1 IHAF C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1 213207715 HSUUGZJTCCXKGS-KGLIPLIRSA-N 441.457 3.987 0 1 IHAF Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@H]2CCc3ccccc3C2)CC1 253677896 PWXNVDVJYGFOJJ-ACRUOGEOSA-N 441.641 3.748 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 255247176 NNPPTPHVNWYNAJ-JREXVZJBSA-N 448.644 3.880 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)[C@@H](O)C[C@@]43C)[C@H]2[C@H]1O 257398100 COVOPPXLDJVUSC-MGBNPDQBSA-N 448.644 3.735 0 1 IHAF Cc1ccsc1C(=CCCN1CCN(CCO)C[C@H](C(=O)O)C1)c1sccc1C 299870271 VZWZWKXEDAVKSO-GOSISDBHSA-N 434.627 3.559 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2ccnc(Cl)c2[nH]1)c1ccc2c(c1)OCCO2 586950055 NURZLBWQWVSONE-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF O=C(Nc1nc(Cc2nc3ccnc(Br)c3[nH]2)cs1)c1cccc(O)c1 587019072 FNROZGLXGANCMK-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(F)c(Br)c3[nH]2)s1 587023437 AZPKKZXUASACEL-UHFFFAOYSA-N 428.287 4.254 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccnc(Br)c2[nH]1 587184141 OJMDPURCZCNSGA-JTQLQIEISA-N 443.086 3.568 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cncc(Br)c2[nH]1 587184185 PNNWQCCAQHOMEJ-LLVKDONJSA-N 443.086 3.568 0 1 IHAF O=C(COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)NC[C@@H]1CCCO1 587514983 ZGEJCNAYONNSCS-RDPSFJRHSA-N 435.520 3.946 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1nc3nonc3nc12 587587379 GIZIVPWULFQKIY-XDHUDOTRSA-N 436.383 3.604 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587597359 YVKBXKHTGMCBNX-PXDATVDWSA-N 432.428 3.690 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587734227 UJCFEJAFLWITQC-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587763361 YCMABUKZNRNNOR-KEQGGVEFSA-N 447.348 3.924 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587850371 DOCYNDBRKNEUCE-QFYYESIMSA-N 426.355 3.813 0 1 IHAF COc1cc(N(Cc2ccc(F)c(F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772637802 GYFITMZTFUTBPG-LSDHHAIUSA-N 434.414 3.828 0 1 IHAF COc1cccc([C@H]2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1OC 1857762605 XOVVNSUSJBLLRI-INIZCTEOSA-N 436.302 3.781 0 1 IHAF CC1=C[C@H](CNC(=O)CN(C)C)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 2356314626 ZQVOBKVBNMFFGE-NLWGTHIKSA-N 428.552 3.951 0 1 IHAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1C3 2356598922 FWXJBWSYMUZVRM-JGAJLGCZSA-N 428.525 3.580 0 1 IHAF CC[C@@H](C)Sc1ccc([C@H]2N[C@@](CC(C)C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1 36386536 JBIJHNSNJJUZHN-BDJKGAGYSA-N 446.613 3.801 0 3 IHAF Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2C[C@H]2CCCO2)CC1 59833482 HFDGPYOTOPHQJX-CTNGQTDRSA-N 433.000 3.723 0 3 IHAF CCCCCCC1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCO 4213674 GTRMFBXSGQOHEQ-ZWKOTPCHSA-N 427.339 3.580 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(Nc4ccccc4)n[nH]c2-3)C(=O)O1 11524630 DHYPFWCPDZIQAA-IBGZPJMESA-N 431.496 3.770 0 1 IHAF Cc1c(F)c(Oc2cccc(NS(C)(=O)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F 13474017 MNFKOURSJFRDBM-UHFFFAOYSA-N 448.451 3.908 0 1 IHAF CC[C@H](C)c1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561167 YDAFNZGJRSJYNL-AHFKJLMWSA-N 448.412 3.546 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCOCC1 34352217 STNFCUFBMSVMBL-UHFFFAOYSA-N 432.883 3.886 0 1 IHAF O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2cccc(-c3ccncc3)c2)CC1 40937156 CHUJGKLCCMSDCY-UHFFFAOYSA-N 427.957 3.909 0 1 IHAF COCCN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1 72114707 JXCRAGNWKFXKSX-UHFFFAOYSA-N 429.520 3.943 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccsc1)[C@H](c1ccccc1)CN2 82208723 SFQNWJBAHOWMPR-FQEVSTJZSA-N 448.523 3.886 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95875239 BFAJUVPOTUOYBT-ISJGIBHGSA-N 437.584 3.705 0 1 IHAF COc1ccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1 96169891 UXVQXUTVJBZQLM-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF CSc1nc(C)cc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)n1 96172423 DUMOSCFSXWERAB-LPHOPBHVSA-N 448.596 3.987 0 1 IHAF CCCN(CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH]cnc3cc2C1 96923987 FCNHONVEQFJWFS-QHCPKHFHSA-N 447.627 3.963 0 1 IHAF COc1ccc(Oc2nc(NC[C@H]3CC[C@@H]4C[C@@H]3C4(C)C)nc(N(C)CCO)n2)cc1 104927811 SUNZWPVQTKGHEN-MDZRGWNJSA-N 427.549 3.585 0 1 IHAF O=C(CCC(F)(F)F)N1CCC(CCCCNC(=O)N2Cc3ccncc3C2)CC1 167570304 SGNOCHGCCJCPQO-UHFFFAOYSA-N 426.483 3.858 0 1 IHAF Cc1c(O)n(-c2ccc([S@@](=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12 169724681 BXAYNBNBCCRPAN-WJOKGBTCSA-N 447.438 3.877 0 1 IHAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1c(F)cccc1Cl 198924805 YULPNVZAMMFNRI-UHFFFAOYSA-N 425.894 3.865 0 1 IHAF CC(C)c1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1 221668565 WTHXIYPSRHQDSX-CKEIUWERSA-N 438.488 3.529 0 1 IHAF O=c1cc(OC[C@@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2o1 299838500 UTVWHZVOUFXWPM-INIZCTEOSA-N 449.334 3.662 0 1 IHAF CN(C)CCOc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586968993 FLCZQNKKQYTQEX-UHFFFAOYSA-N 439.497 3.574 0 1 IHAF CC(C)(C)OC(=O)NC1(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CCC(=O)CC1 587234511 OEXZALFJDMWYEV-UHFFFAOYSA-N 433.818 3.840 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(CC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346607 JUARTEPEQGHNOP-YADARESESA-N 444.455 3.781 0 1 IHAF CC/C=C(\NOCC)[C@@H]1C(=O)C[C@H]([C@@H]2CCCSC2)c2cc3c(O)nc(O)nc3nc21 587564108 OHZNPYPIRCAKLU-RIRPNAPGSA-N 444.557 3.554 0 1 IHAF CCC[C@]1(/C(=C/N(C)C)C(=O)OCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570489 IZGJIZNGEIVFOT-IDPOYWEXSA-N 425.481 3.901 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587846779 RSPBTZUUWNJWCY-LZVRBXCZSA-N 440.338 3.721 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nc(C(F)(F)F)cc1C 587869052 ZJUBAKHMTHYLRW-UHFFFAOYSA-N 433.312 3.837 0 1 IHAF COc1ccc2c(c1)c([C@@H]1N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)c(C(=O)O)n2C 962767576 PSVPQYDXXHXVCJ-MAUKXSAKSA-N 432.398 3.620 0 1 IHAF NS(=O)(=O)c1cc(-c2csc(C(=O)NCc3ccc(Cl)cc3)n2)ccc1Cl 1772626693 TYWBSWVBVSTSDQ-UHFFFAOYSA-N 442.349 3.694 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccn2)C4)c1 1772651223 YSXZHNPOHACIDT-QGZVFWFLSA-N 432.549 3.557 0 1 IHAF COc1cc2[nH]c(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC 1857771215 FYEQJLDNQJUZMM-UHFFFAOYSA-N 449.551 3.577 0 1 IHAF C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345616 WFTLFOBGVIIQCZ-SBROKSHESA-N 433.501 3.629 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H]2[C@H]3C(=O)C[C@@H](C)[C@H]2[C@@]3(C)[C@H]1O 2356706480 GWIHCVOQQVSWBT-LKVMXPGMSA-N 432.557 3.621 0 1 IHAF O=C1C[C@@H](C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328266 RYOVRVGSPOYVOZ-QVKFZJNVSA-N 441.528 3.634 0 3 IHAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@H]2Cn3c(nc4ccccc43)[C@H]21 263591844 KIKXSUICCPMQOQ-JVPBZIDWSA-N 430.430 3.626 0 3 IHAF CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4cccc(OC)c4)c(C)c23)c1 3819154 TXPVTGLOMUSWOU-UHFFFAOYSA-N 429.480 3.689 0 1 IHAF O=C(O)C[C@@](O)(C[C@H](O)CCCCCn1ccc2cc(Cl)cc(Cl)c21)C(=O)O 13781087 ZUKDOYCDJGCYGX-KUHUBIRLSA-N 432.300 3.550 0 1 IHAF CC(C)[C@H](C(=O)NCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15956935 HPMSDLIXPJDNJF-RLWLMLJZSA-N 444.535 3.544 0 1 IHAF biogenic C[C@]1([C@H](O)/C=C/[C@H]2[C@H](O)C[C@H]3C/C(=C\CCCC(=O)O)C[C@@H]23)COc2ccccc2O1 26144196 DZWSDKBRCMMABG-FYEZDYOISA-N 428.525 3.722 0 1 IHAF CC(=O)S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1 27305860 FLZLYXVGRMMKAQ-PMACEKPBSA-N 425.506 3.650 0 1 IHAF O=C(O)Cc1cccc(CCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(Cl)c2)c1 34297695 UWSCJMNTBCHLKW-ORMBLBCUSA-N 427.928 3.660 0 1 IHAF CC1(C)C[C@H](NCCc2ccccc2F)c2cc(C(=O)N3CCC(O)CC3)ccc2O1 37492501 RKSYVXCWFWTRJO-QFIPXVFZSA-N 426.532 3.857 0 1 IHAF O=C(Cc1ccccn1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 43066843 VZEHTRHRKIGULP-UHFFFAOYSA-N 434.927 3.879 0 1 IHAF CN1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 66259274 YGTSSIFMDDURBD-UHFFFAOYSA-N 426.605 3.793 0 1 IHAF CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1 71296694 GAZUMBXPTNFZDE-UHFFFAOYSA-N 443.485 3.652 0 1 IHAF COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCCC2)cc(OC)c1OC 82143712 KIKUHQKINBAIBU-UHFFFAOYSA-N 426.517 3.760 0 1 IHAF Cc1c(Br)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565683 TWVVVARLHQOWJV-UHFFFAOYSA-N 425.685 3.925 0 1 IHAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1 95874106 LRHLGXZKNYBLCE-GMQQYTKMSA-N 428.580 3.877 0 1 IHAF CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)c1 101117182 WRZQOIBQWPDIJN-GOSISDBHSA-N 437.496 3.713 0 1 IHAF Cc1cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@@H]3C2)nc(C)n1 116828014 YXKMINSTWJSNSO-ROUUACIJSA-N 437.544 3.873 0 1 IHAF NC1CCN(c2nc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)ns2)CC1 117688328 OHGFPRQHXYPZOZ-UHFFFAOYSA-N 435.561 3.617 0 1 IHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(C6=CCNCC6)ccc5[nH]4)c3N)ccc2[nH]1 149925555 POBFQGSWQFFYGS-UHFFFAOYSA-N 437.507 3.728 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256430906 MHNJMWLWHYJLNF-UQGWAEJWSA-N 446.628 3.656 0 1 IHAF endogenous,in-man COc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SC(NC(C)=O)=NN2C(C)=O)cc1 299826835 ODRWLHLGKCRXIZ-NRFANRHFSA-N 435.509 3.549 0 1 IHAF Cc1c(Br)cnc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c12 587118875 RXWUPOTXTYGFKF-UHFFFAOYSA-N 427.184 3.947 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1 587259326 CPNGKUINRXCEDJ-NSHDSACASA-N 427.224 3.686 0 1 IHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587518777 PMOVGNTXGOMWEY-VWLOTQADSA-N 432.476 3.544 0 1 IHAF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCCN1CCOCC1 587519360 ZZWTUVAHUWQIJB-DEOSSOPVSA-N 437.536 3.992 0 1 IHAF CC/C=C(\NOCC)[C@@H]1C(=O)C[C@H]([C@H]2CCCSC2)c2cc3c(O)nc(O)nc3nc21 587564112 OHZNPYPIRCAKLU-YARIEZTCSA-N 444.557 3.554 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)N3CCCC3)c(=O)c3ccccc23)c(O)c1 587667883 SRUQQIIOYUSJNZ-QGZVFWFLSA-N 434.540 3.740 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1nc3nonc3nc12 587790500 CKDAFOSJJCUJSW-GSDQLPOLSA-N 438.260 3.721 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 587867848 PAILVZLAZQAVFB-CYBMUJFWSA-N 448.376 3.805 0 1 IHAF CCN(CC)C(=O)c1ccc(Br)cc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962896145 KMKPXYYZVGYWBV-HKUYNNGSSA-N 449.320 3.759 0 1 IHAF Clc1ccc2c(NCCn3cnc4c(N5CCOCC5)nc(Cl)nc43)ccnc2c1 1772574279 ZLKXAPJNYINEIE-UHFFFAOYSA-N 444.326 3.630 0 1 IHAF Cc1c(CCN2CCc3nc(-c4ccc5c(c4)COC5=O)oc3C2)ccc2c1COC2=O 1772648266 AJIHHAPLRULCSC-UHFFFAOYSA-N 430.460 3.592 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(C(C)=O)[C@@H](C)C4)cc3n2)cc1Cl 1857580072 XABBAMJQLIHBLR-AWEZNQCLSA-N 428.920 3.729 0 1 IHAF O=C(NC[C@@H](Cc1ccc(F)cc1)N1CC[C@@H](O)C1)C1(c2ccc(F)cc2)CCCC1 1857761185 GAWSNUHTGBEGOU-DHIUTWEWSA-N 428.523 3.571 0 1 IHAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 2356508813 RDWFCTPDCNFCGV-CVJWPJSTSA-N 446.595 3.976 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5[C@H](O)[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CO2 2356606324 LLBKWFWTEWVDKM-MXMDMKNTSA-N 448.644 3.735 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@@]1(C)CO 2356651804 CNJIHLWSBQPFHP-NOUIKFFGSA-N 430.677 3.683 0 1 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C 15936663 ICGVJRLCACXWST-LDQAXMLRSA-N 440.883 3.810 0 3 IHAF COc1ccccc1COC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1 201460688 GRPXZCLMKVHEHM-UHFFFAOYSA-N 425.506 3.873 0 3 IHAF COc1ccc(-c2noc(-c3ccoc3)c2C(=O)NCCO)cc1OCc1ccccc1 2484571 IVLNQMLBYWYXHM-UHFFFAOYSA-N 434.448 3.911 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4151899 LKHKTNPLLJKPTQ-OZWPHOJSSA-N 439.556 3.642 0 1 IHAF O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1 13797314 WGGCKIOKOAQRNS-UHFFFAOYSA-N 445.901 3.794 0 1 IHAF O[C@@H]1CCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927510 UBLMDZRUCWDZNJ-ZJSXRUAMSA-N 430.539 3.849 0 1 IHAF COc1ccc(S(=O)(=O)n2cc(C3=C(Cl)CN(C)C3)c3cc(OC)ccc32)cc1 34479600 BZMIEAZWZMSACC-UHFFFAOYSA-N 432.929 3.791 0 1 IHAF COc1ccc(-c2oc3c(OC(=O)CC(C)C)c(O)c(OC)c(O)c3c(=O)c2OC)cc1 59772436 PVQRYAUIDUWRKS-UHFFFAOYSA-N 444.436 3.849 0 1 IHAF biogenic COc1ccccc1CN1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1 96284489 UEXZCLTYAROOFY-UHFFFAOYSA-N 434.540 3.855 0 1 IHAF CC(C)c1cc(Nc2cc(O[C@H]3CCN(C)C3)nc(NCc3cc(C(C)C)no3)n2)[nH]n1 141831674 QNTBVTPJLCXDIK-HNNXBMFYSA-N 440.552 3.873 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@@]4(OC)CC[C@]5(C[C@@H]4[C@@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 169430578 GUFHEIAUPRGDNQ-YVDWJLQISA-N 427.585 3.594 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2cccs2)cc1OC 169687222 PXRKOYNZASCFHI-UXHICEINSA-N 439.489 3.553 0 1 IHAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3ccncc3)CC2)c2cc(F)ccc2c1 169701468 QPFMSGNYQMFRRC-UHFFFAOYSA-N 428.485 3.569 0 1 IHAF Nc1ncc(-c2ccc(C(=O)N3CC[C@H](N)C3)cc2)nc1-c1ccc(C(F)(F)F)cc1 205738240 IFSRLALWNRZNIR-KRWDZBQOSA-N 427.430 3.585 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)o1)O2 587400625 QWAXWBZHACILSF-IBGZPJMESA-N 427.501 3.934 0 1 IHAF CCOC(=O)[C@@]1(c2cc(Br)ccc2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424592 POSQQMJEOFTECI-VLIAUNLRSA-N 435.245 3.803 0 1 IHAF CCOC(=O)[C@]1(c2ccc(OC)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559065 VPYQGACJVBBYJJ-GBXCKJPGSA-N 438.407 3.960 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572121 NSUXWRJIHRCZBR-CDEHNYETSA-N 425.481 3.757 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587767163 IXNAMZFPDRMSDO-NVGVWMPQSA-N 429.330 3.799 0 1 IHAF CCOC(=O)CC[C@H](C(=O)CC)[C@@]1(CC)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962708956 KFTMKEAEBJPLFL-WWMYMODYSA-N 427.463 3.876 0 1 IHAF COc1ccc(-c2oc3c(OC)c(OC)cc(OCCN4CCCC4)c3c(=O)c2O)cc1 1772580902 RSJBXIJHDKYRHM-UHFFFAOYSA-N 441.480 3.666 0 1 IHAF CC[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857613365 SMTSJQGQTLTLGB-LJQANCHMSA-N 437.240 3.767 0 1 IHAF Cc1nc(-c2ccc(OCC[C@H](C)CCN3CCN(c4cc[nH]c(=N)c4)C3=O)cc2)no1 1857621001 PAOTUNRGDZBWKD-MRXNPFEDSA-N 436.516 3.590 0 1 IHAF COc1ccc(-c2c(OCc3ccncc3)ccc3c(=O)nc(N4CCOCC4)oc23)cc1 1857628714 DGSWJAJLMCZGBJ-UHFFFAOYSA-N 445.475 3.674 0 1 IHAF Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)cc1C 12574740 HKFYHWOSIFYVFO-JOCHJYFZSA-N 434.584 3.680 0 3 IHAF CCCn1c(=O)c2ccc(C)nc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 29051309 VVTDICDCDGMMCA-UHFFFAOYSA-N 425.496 3.812 0 1 IHAF Cc1cc(NC(=O)C(=O)O)cc(C)c1S(=O)(=O)c1ccc(O)c(C2CCCCC2)c1 29407816 OJTJYBVJBCPKPZ-UHFFFAOYSA-N 431.510 3.913 0 1 IHAF CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1 95597227 LAWDPDZBMWSSLX-UHFFFAOYSA-N 448.489 3.839 0 1 IHAF COc1ccc(CN(Cc2nc(C)cs2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 103252224 ZPMROIZHGCVLCD-UHFFFAOYSA-N 432.523 3.549 0 1 IHAF COc1cc(-c2ccc3c(n2)C(C)(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC 114218590 PREYTWHWBHWPFS-UHFFFAOYSA-N 447.417 3.815 0 1 IHAF COc1ccc(Oc2ccc3c(O)c(C(=O)NC(C)(C)CC(=O)O)nc(C#N)c3c2)cc1 146672437 YLAYKCQTUJKINN-UHFFFAOYSA-N 435.436 3.596 0 1 IHAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 169691223 PJKOLQOOCXPOGY-NVXWUHKLSA-N 447.285 3.596 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C4CCCC4)ncc3F)C2)cc1 261070986 ACPNCGWKIWFPCB-HRAATJIYSA-N 441.551 3.849 0 1 IHAF CC(=O)Nc1ccc([C@@H]2N[C@H](C(=O)NC3=C[C@@H]4C[C@@H]5C=CC=C[C@H]5[C@H]4C=C3)CS2)cc1 299811112 BTBYZXNVMLSMTQ-APRVBLKMSA-N 433.577 3.913 0 1 IHAF CCCOc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586932068 UUDRQGJVLRZPDB-UHFFFAOYSA-N 428.308 3.625 0 1 IHAF O=C(N[C@@H](Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)C(=O)O)OCc1ccccc1 587203755 SXCRYIXMZQYJQP-AWEZNQCLSA-N 425.338 3.643 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(N)c(N)cc2[nH]1 587219427 OMFHYWPTABYWLO-KRWDZBQOSA-N 439.516 3.817 0 1 IHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238836 GOUXGCRWCJFBSJ-DJKDLEHESA-N 429.517 3.905 0 1 IHAF COC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(F)ccc2O1 587569437 LEJAKKYUVMWIGQ-GBXCKJPGSA-N 434.375 3.838 0 1 IHAF Cc1nn(C)cc1[C@@]1(CC(=O)C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587718820 JZGNSKFYMMJKPJ-LZVRBXCZSA-N 430.268 3.632 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587761074 ODSKLKGTKXFUCO-QKAVXHIFSA-N 433.321 3.534 0 1 IHAF CCCOc1ccc([C@]2(CCC(=O)OCC)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962896130 KIPFUTJRDJDOJW-RDPSFJRHSA-N 429.488 3.800 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1c(F)cccc1-n1nccn1 1772578666 BQVBWAOFAJBNQP-GJZGRUSLSA-N 434.397 3.583 0 1 IHAF CN(C)c1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1 1857638159 XJZYTRQUCQPGSU-GOSISDBHSA-N 436.947 3.657 0 1 IHAF Cc1cc(C(=O)N[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](O)[C@H]2O)c(C(F)(F)F)o1 2356286697 MHSCCOKOIBVKGD-SPWCGHHHSA-N 437.336 3.633 0 1 IHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@@H]1c1ccc2ccccc2c1 61958916 OZLPRNGNHWYVRI-JOCHJYFZSA-N 440.496 3.817 0 3 IHAF CCC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1 13553979 TWXYXCQOGPSRAK-IBGZPJMESA-N 444.919 3.632 0 1 IHAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 13555150 JBWQROHYBATLJN-JNDMAISQSA-N 433.596 3.638 0 1 IHAF C[C@H]1O[C@@H](n2cc(-c3ccc(F)cc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 13809499 DXAYCJYCAHGALN-KEHKFPQLSA-N 438.434 3.759 0 1 IHAF CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C)cc2)cc1OC 26009546 NSZXMZNECCZRHU-UHFFFAOYSA-N 447.963 3.746 0 1 IHAF COC(=O)CCN1C(=O)S/C(=C\c2ccc(-c3ccc(O)c(C(=O)OC)c3)s2)C1=O 29044127 JZAHBCXRYKAVLE-YBEGLDIGSA-N 447.490 3.507 0 1 IHAF CCCN(CCC)C(=O)C1=C2c3ccccc3[C@H]3C=CC=C(N=C1N1CCN(C)CC1)[C@H]23 29341073 AFARUHBYSUPYBG-NFBKMPQASA-N 430.596 3.915 0 1 IHAF Cc1cc([C@]2(c3ccc(F)c(OCC(F)F)c3)NC(=N)N(C)C2=O)ccc1OC(F)F 43204080 WADUKYMEQUUKLV-HXUWFJFHSA-N 443.372 3.619 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5c(F)cccc5[nH]4)CC3)c2c1 45168826 RXISBZQAIHBBBJ-QHCPKHFHSA-N 449.530 3.546 0 1 IHAF CS(=O)(=O)c1cccc(-c2ccc3oc(C(N)=O)c(NC(=O)c4cccs4)c3c2)c1 45202105 WBXYNBVDRHQUGB-UHFFFAOYSA-N 440.502 3.916 0 1 IHAF CCn1nccc1NC(=O)c1ccc(C)c(NC(=O)c2cnn(-c3ccc(F)cc3)c2N)c1 64559949 AHVAIISSPLDTEQ-UHFFFAOYSA-N 447.474 3.623 0 1 IHAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1coc2c(ccc3occc32)c1=O 71341791 NJYNVLKKTOBTGF-HXUWFJFHSA-N 430.416 3.868 0 1 IHAF CN(C)CCNC(=O)c1cc2c([nH]c3ccccc32)c(C(=O)c2c[nH]c3ccccc23)n1 73141058 AUDQJMFYGFRHMZ-UHFFFAOYSA-N 425.492 3.720 0 1 IHAF Nc1cc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(OC(F)(F)F)ccc32)ccn1 84615678 LJYYZKZHPKOCTR-UHFFFAOYSA-N 444.369 3.619 0 1 IHAF COCCCc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175523 PJLKHUANRSTJMK-UHFFFAOYSA-N 443.511 3.615 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(/C=C\I)cc1)N2 169355480 RXBAZUHMGOEBGO-OSEZYFLBSA-N 429.273 3.829 0 1 IHAF CCOc1cc([C@H]2NC(=O)N[C@@H](c3cccnc3)[C@@H]2c2ccsc2)cc(C(=O)O)c1O 169688205 LZWHVDIVHJSYTE-GBESFXJTSA-N 439.493 3.825 0 1 IHAF CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ncc(Cl)cc4n3)C2)cc1F 169701463 IYDGGEUTAVPCGP-UHFFFAOYSA-N 448.889 3.843 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NC4CCCC4)c3F)C2)cc1 261114879 IPGOQESLDTXNBZ-MGPUTAFESA-N 427.524 3.825 0 1 IHAF COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(OC)c(OC)c3)n2)cc1 299852715 WQDOCDOPVJZUQZ-UHFFFAOYSA-N 431.452 3.607 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)c(Cl)nc2[nH]1 586999810 IHBUUSASGXSANQ-UHFFFAOYSA-N 442.100 3.995 0 1 IHAF O=C(Nc1sc2c(c1-c1nc3c(O)nc(O)nc3[nH]1)CCC2)c1ccccc1Cl 587031118 OQLFSGLCDMMSQQ-UHFFFAOYSA-N 427.873 3.887 0 1 IHAF O=C1c2ccc(O)cc2O[C@](CN2C(=O)CCC2=O)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587339886 GLISFKVOZHBBQW-AOYPEHQESA-N 445.446 3.935 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC)CC2=O 587473888 CSHAPBZGRMPAQT-AUSIDOKSSA-N 433.501 3.621 0 1 IHAF C[C@@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591313 DYVRXZAHHGZWDH-RDGATRHJSA-N 432.476 3.688 0 1 IHAF COCCOc1cc2c(cc1[C@H]1Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)OCO2 587612924 WOBTYYHZZBWJTP-ZJSXRUAMSA-N 436.416 3.849 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587742353 KSCQFUVOJDBCAT-XUSGNXJCSA-N 433.321 3.869 0 1 IHAF CCn1cc(-c2cc(C(=O)n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)no2)c(C)n1 587867886 DPVFPIFBBHEIKO-UHFFFAOYSA-N 446.389 3.841 0 1 IHAF COCC(=O)C[C@]1(C(C)C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963414248 JPYRQJZZSOVUAF-NVQXNPDNSA-N 448.519 3.777 0 1 IHAF CC(C)CCC[C@H](C)CCCc1cccc(NCC(P(=O)(O)O)P(=O)(O)O)n1 1857577335 WQBNJWFXKFGGFU-HNNXBMFYSA-N 436.426 3.960 0 1 IHAF CCCCCC(=O)N[C@H](C(=O)NCCCCN)c1ccc(OCc2ccccc2)cc1 1911583064 NRDNHCYQSKJYFX-DEOSSOPVSA-N 425.573 3.858 0 1 IHAF COc1ccc(NC(=O)N2CCC3(CC2)CCN(S(=O)(=O)c2ccccc2)CC3)cc1 3955872 DCVJFKJTFYREHF-UHFFFAOYSA-N 443.569 3.794 0 1 IHAF C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947701 JECBSVXIKMOJPA-SWDVRCMSSA-N 437.490 3.645 0 1 IHAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@H](Cc2ccccc2)C2CCCCC2)ccc1O 26819748 UCWYEMSGRCWGMV-NFBKMPQASA-N 432.586 3.578 0 1 IHAF O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27410843 GZUAAANARRVXPY-RUZDIDTESA-N 432.955 3.705 0 1 IHAF Nc1nc2c(-c3[nH]c(Br)c(Br)c3Br)nccc2[nH]1 45300457 ZVHTVCVUCORTRG-UHFFFAOYSA-N 435.905 3.823 0 1 IHAF CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCCC3CC3)ncnc12 84633264 XJFHBBNECPEYDI-UHFFFAOYSA-N 436.589 3.507 0 1 IHAF CNC(=O)[C@@H](CC(C)C)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 95554725 GNPDNOXBYDEJPO-HXUWFJFHSA-N 438.977 3.700 0 1 IHAF CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95571584 AMYMXOZDTLBQEV-OAQYLSRUSA-N 428.960 3.995 0 1 IHAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@@H]23)cc1 95868840 DOVAWVSUEVQMJN-KYPHJKQUSA-N 444.506 3.612 0 1 IHAF Cc1cc(C2CCN(C(=O)NC3CCCCC3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96283714 SCQUKGFLWYFSFD-UHFFFAOYSA-N 444.601 3.806 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(c4cc(C)on4)[C@@H]3c3ccccc3)oc12 100272144 ODKWATDFHRGPCD-WOJBJXKFSA-N 430.416 3.894 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)cc1)N1Cc2ccncc2C1 166205296 WTFMWVULNXVLJN-UHFFFAOYSA-N 433.556 3.720 0 1 IHAF CCCCCC(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 169330080 SZLBTXKLOCRCQL-NRFANRHFSA-N 444.572 3.795 0 1 IHAF N[C@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706704 DZQRWPVATWCVPF-HNNXBMFYSA-N 429.532 3.556 0 1 IHAF CCN1CCN(c2ccnc(NCCCNc3ccnc4cc(Cl)ccc34)n2)CC1 204938247 ZLGNXWDUALJXOF-UHFFFAOYSA-N 425.968 3.734 0 1 IHAF O=C(NCCN1C[C@@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc2ccccc2c1 299838789 RBCRTNHIHADOSN-VXKWHMMOSA-N 440.547 3.796 0 1 IHAF O=S(=O)(O)c1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587183378 YHNPTCWJAYUVBH-UHFFFAOYSA-N 434.642 3.735 0 1 IHAF COC(=O)c1ccc2nc(-c3ccccc3N(C)C(=O)c3ccccc3N)[nH]c2c1OC 587198414 JIRFFNFLYPCUBM-UHFFFAOYSA-N 430.464 3.884 0 1 IHAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Cl)cc(Cl)c3[nH]2)c1 587230970 KUKNRUSJSFPPAS-UHFFFAOYSA-N 435.311 3.817 0 1 IHAF COc1cc2c3c(c1)O[C@](c1cc(S)nc4ccccc14)(c1nccn1C)[C@@H](C2)C3=O 587449699 CCSOOBHQIPATMI-XDHUDOTRSA-N 429.501 3.957 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(C(=O)N2CCOCC2)cc1 587590957 DQOASMSRTLJYBY-ZJSXRUAMSA-N 431.444 3.568 0 1 IHAF CN1C(=O)CS/C1=C/[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616333 BSWNXEOZPDMLLS-ZKQHHOHRSA-N 435.457 3.889 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587779511 SYFABRNOMUCRBR-QOKQMOMRSA-N 433.321 3.805 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)N[C@H](C)Cc2cc(Br)c(F)cc21 587836635 WVEDAWRPUMCWLJ-GTJPDFRWSA-N 434.305 3.864 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)NC(C)C)cn1 587864381 ZJUREFFCJZWNPE-UHFFFAOYSA-N 440.447 3.648 0 1 IHAF COCCOCCNC(=O)[C@H]1c2cc(F)ccc2C(=O)N1C[C@H](C)c1ccc(Cl)cc1 653725537 BPSOBLSKOWSARC-YCRPNKLZSA-N 448.922 3.559 0 1 IHAF O=C([C@H]1Cc2ccccc2[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCCO3)N1)C(F)(F)F 962731241 QNQKOGRERXBEBG-DYESRHJHSA-N 443.425 3.973 0 1 IHAF CCC(=O)[C@@H]1C(=O)OC(CC)=C[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963192373 YYSFESFTXSERIP-ZSZQSSIHSA-N 445.821 3.599 0 1 IHAF O=C(c1c(O)cc(O)cc1Nc1ccnn1Cc1cccnc1)N1Cc2ccccc2C1 1857580843 MPWWEXOICFILFG-UHFFFAOYSA-N 427.464 3.637 0 1 IHAF N=c1nc(-c2cc(Cl)ccc2CO)[nH]c(=NCCc2ccc(Oc3ccccc3)cc2)[nH]1 1857601010 ZRMZSTOHCICDQU-UHFFFAOYSA-N 447.926 3.966 0 1 IHAF CCOC(=O)C1=C(OCC)C(=O)O[C@@H]1C1=C(Cl)c2cc(Br)ccc2OC1 1911579666 URIVPVLKRXPIFA-OAHLLOKOSA-N 443.677 3.571 0 1 IHAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1 1543777 CXAFWBHDYGONMZ-UHFFFAOYSA-N 442.471 3.796 0 1 IHAF O=c1c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1 4238344 TYZHNEOHPTWTBO-HXUWFJFHSA-N 428.492 3.943 0 1 IHAF COc1cc(C(=O)O[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C)C(C)=O)cc(OC)c1OC 14824200 YCTJYKCWSVOSFW-MPBGBICISA-N 446.452 3.573 0 1 IHAF biogenic CN1C[C@](C)(COc2ccc(C(=N)N)cc2)Oc2cc(NC(=O)c3ccccc3)ccc21 40429394 DENPNXDAJOUNRS-RUZDIDTESA-N 430.508 3.889 0 1 IHAF O=C(CNCCCNCc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1 40896753 AOXQOEMASXXIAZ-UHFFFAOYSA-N 433.508 3.885 0 1 IHAF COc1cc(C(=O)c2ccc(-c3ccc(O)cc3)cc2-n2cncn2)cc(OC)c1OC 64553057 NEDXMHKFQGZYBU-UHFFFAOYSA-N 431.448 3.897 0 1 IHAF COc1cc2nc(N3CCC(O)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 82126006 VUJGTNFKOLOPIP-UHFFFAOYSA-N 428.920 3.874 0 1 IHAF Nc1ncc(-c2ccc(S(=O)(=O)CC3CC3)cc2)nc1-c1ccc(C(F)(F)F)nc1 103252850 IKVDKCGDERAICR-UHFFFAOYSA-N 434.443 3.990 0 1 IHAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219958644 MUVQYJIVDRBMJO-XBTHPWMNSA-N 432.598 3.765 0 1 IHAF in-vitro C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@H](C)C(F)(F)F)n1)c1ccc(CO)c(F)c1 226127088 KTKQDRRLZACGRQ-YHAQOWFVSA-N 446.376 3.944 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299876649 GBRUVZCYHHQFOS-PBXXJUDPSA-N 430.504 3.507 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=O)[C@@H]3C[C@@H](O)CC[C@@]31C)[C@]2(C)O 299878217 IQDIERHFZVCNRZ-UZBZISOOSA-N 429.645 3.886 0 1 IHAF CC(C)n1c(-c2nc3c(O)nc(S)nc3[nH]2)cc(Br)c1Br 587004860 ACMSVFYGPRRALW-UHFFFAOYSA-N 433.129 3.922 0 1 IHAF Cc1cc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2cc1Br 587202348 HPSRWPICRZTQGG-INIZCTEOSA-N 432.274 3.556 0 1 IHAF Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369526 KDZJIRPMMNKIAF-FYYLOGMGSA-N 441.480 3.761 0 1 IHAF CCCCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@H]1CCOC1=O 587622625 DTIUOLBOCCXAHU-ZDUSSCGKSA-N 433.306 3.585 0 1 IHAF CCOc1ccc(-c2nn(C(=O)CC3CCNCC3)c(=O)c3ccccc23)cc1OCC 587669664 LRFGXENYAPEABB-UHFFFAOYSA-N 435.524 3.891 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587850438 YWOUJZCDDZTRLW-YPMLDQLKSA-N 426.307 3.560 0 1 IHAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccccc4O)cc3n2)C[C@@H](C)O1 1772627774 IPJAFJNXEKNDFO-GASCZTMLSA-N 426.542 3.514 0 1 IHAF COc1ccc2cc([C@H]3CC(c4cc(Br)ccc4O)=NO3)c3nnnn3c2c1 1857613142 GYVQFSARYQDSNV-GOSISDBHSA-N 440.257 3.620 0 1 IHAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@@H]3[C@@H]2C)cc1 2356320474 KNZIUABBUGLNHK-UFBXNALWSA-N 442.600 3.532 0 1 IHAF CC(=O)N1C(=O)SC[C@@H]1[C@]1(O)C[C@H]2C[C@@H](CC[C@H](C)C=CCCC(C)=CC(=O)O2)O1 2356332919 LNEREMNREKXZQC-SUSJXKDRSA-N 437.558 3.562 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@](C)(CO)O2 2356624571 YYCIOSLBPFDAGH-BTZUZBPASA-N 448.644 3.880 0 1 IHAF Cc1cccc(C)c1-n1nnnc1[C@H]1c2ccccc2OCC(=O)N1Cc1ccc(F)cc1 203465611 JRJSAMAVQXXZGU-XMMPIXPASA-N 443.482 3.929 0 3 IHAF O=c1[nH]c2ccccc2n1C1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 841701 SKKUDEQDDXAAON-UHFFFAOYSA-N 441.539 3.661 0 1 IHAF CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 2258176 SUOSUPJZEMHPGR-NHCUHLMSSA-N 434.448 3.546 0 1 IHAF COc1ccc(C(=O)NC[C@H](C)Oc2cccnc2)cc1OC1CCN(C(C)C)CC1 12308702 BSZAGKQVZVHTGI-SFHVURJKSA-N 427.545 3.539 0 1 IHAF CN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26296463 OJVLTRBLPKFAOC-LADGPHEKSA-N 440.538 3.527 0 1 IHAF COc1ccc2c(c1)C[C@@H](CC(=O)NCCCN1CCC3(CCc4ccccc43)CC1)C2=O 28569277 GPKMACNWBYWTPW-QFIPXVFZSA-N 446.591 3.927 0 1 IHAF Cc1cccc(N(C)c2cc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)ncn2)c1 39267382 GGPYHRJNNVYCDR-UHFFFAOYSA-N 440.551 3.926 0 1 IHAF NC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)cc1 40845815 XYWTYUUYUQJEKQ-UHFFFAOYSA-N 441.422 3.881 0 1 IHAF CC(=O)SCC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 40935102 XTMZURQRKWPPHT-UHFFFAOYSA-N 447.456 3.873 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5nnsc5c4)CC3)c2c1 45322451 VEWWVGVNTIPNMT-QHCPKHFHSA-N 449.580 3.536 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC4CC4)ncnc3n2CC[C@@H]2CCCN2C)cc1 82179954 CRZZUDMXTDCIDG-IBGZPJMESA-N 434.544 3.586 0 1 IHAF CC(=O)NCCn1c(-c2cccc(O)c2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181111 HADMRJMIUAILJR-UHFFFAOYSA-N 436.903 3.601 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82209253 DUFTVRNELLJIQD-ISSUTLSSSA-N 442.600 3.757 0 1 IHAF COc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95560883 YQIBYOQCHNPMPP-UHFFFAOYSA-N 446.429 3.851 0 1 IHAF O=C(C1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95796983 JWWKORKURDWWBL-ARNLJNQMSA-N 436.527 3.571 0 1 IHAF CC(C)C[C@H](N[P@](=O)(O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C 98208162 TXSGDQAWMSICEP-SFHVURJKSA-N 441.509 3.612 0 1 IHAF in-vitro COc1cc(OC)cc(C(=O)N[C@H]2CC[C@@H](Nc3nc(N(C)C)c4ccccc4n3)CC2)c1 101045167 FTXAKSJEBVGKHR-IYARVYRRSA-N 449.555 3.866 0 1 IHAF CN1C(=O)NCc2c(NC(=O)N[C@@H]3CCOc4c(OC(F)(F)F)cccc43)cccc21 143628861 XNOPNAUTTBOEMK-CQSZACIVSA-N 436.390 3.890 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)N1Cc2ccccc2C1 166172915 DDTLIQSRYZBZPG-HSZRJFAPSA-N 435.524 3.783 0 1 IHAF CCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCCN 169628190 MTAKQPCXFDXVHS-LIXSYLKWSA-N 437.514 3.850 0 1 IHAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697206 ICDUPLIIKZSMRC-RVWIWJKTSA-N 428.573 3.696 0 1 IHAF CC1CN(c2ncnc3c2c(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)nn3C)C1 169706114 IDYMAINXSRAFEW-UHFFFAOYSA-N 427.434 3.906 0 1 IHAF CC(C)N1CCC([S@@](=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1 223611368 UGJZPSBSNHEFMR-PMERELPUSA-N 425.554 3.738 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(CS(=O)(=O)Oc3ccccc32)[C@H]1c1ccc(F)cc1 587376556 PMOWWPQYDGFDRT-RBBKRZOGSA-N 426.421 3.508 0 1 IHAF COc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(I)c1O 587388008 YYIZBMUVVKUVOC-AWEZNQCLSA-N 425.222 3.603 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587725893 SMUDXIFIVZLABR-MLCYQJTMSA-N 430.314 3.929 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587834202 JULLMLWBOVFVQJ-YBTHPKLGSA-N 436.277 3.658 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC[C@H](CO)C2)nc2ccc(OC)cc12 1772606698 CPVSNOJFQPJTPG-FIEBXBRSSA-N 439.600 3.606 0 1 IHAF COc1cc(OC)c(-c2cn3ccc(N4CCCN(C(C)=O)CC4)cc3n2)cc1Cl 1857613137 DEDXNUFQLDICJI-UHFFFAOYSA-N 428.920 3.731 0 1 IHAF CC(C)CCN1c2nc(Nc3ccc(O)c(Br)c3)ncc2N(C)C(=O)[C@@H]1C 1911579370 ZGBPERUKZUUFIZ-LBPRGKRZSA-N 434.338 3.906 0 1 IHAF C[C@]12CC[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 2356747001 ISOLELCWKGNNOX-HMSWWZOJSA-N 428.569 3.644 0 1 IHAF COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3OC)cc2c1 8582641 GVJKUALUBUTVOO-LJQANCHMSA-N 437.496 3.758 0 3 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C 15936676 RJPZXNCZLFGYTO-LDQAXMLRSA-N 440.883 3.810 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4044548 VGONQLXIVPPBRC-GVUKDKGQSA-N 443.547 3.564 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 13403987 VMPSZFFQUKYFLS-GNHXWLSQSA-N 438.476 3.756 0 1 IHAF biogenic CCCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 13822801 HKGULUYEXDCJDO-UHFFFAOYSA-N 446.588 3.951 0 1 IHAF CCN(CCN(C)C)C(=O)c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1 14974725 BNVJXUKXMSVXHJ-UHFFFAOYSA-N 447.564 3.737 0 1 IHAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(F)cc1 26663064 VZRAFVNEUSVJQC-MRXNPFEDSA-N 433.288 3.638 0 1 IHAF COc1ccc2c(c1)[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]1CC2 29391109 XXJYEXQZTBPUJV-UZLBHIALSA-N 447.560 3.575 0 1 IHAF O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4C[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 45245344 JDKQOFWWKCLDDD-DJIMGWMZSA-N 432.499 3.810 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)COC[C@@H]2C)c1 68205323 VFWHEUULIMZDOX-RBUKOAKNSA-N 438.503 3.579 0 1 IHAF CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C(=O)Nc2ccccc2)c1 95555405 IANHCWABIFYJCS-UHFFFAOYSA-N 428.492 3.708 0 1 IHAF Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1 96927345 AOXGNJOJNWIKAH-UHFFFAOYSA-N 431.525 3.871 0 1 IHAF COc1ccccc1C(=O)c1cnc(N[C@H]2CC[C@@H](C(=O)Nc3ccccc3)CC2)nc1N 101719087 GIEFWRYEYWDRTK-SAABIXHNSA-N 445.523 3.908 0 1 IHAF NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)cc2-c2cc(O)ccc2O)cc1 103288373 KAIDEVVTQJWUKU-UHFFFAOYSA-N 441.896 3.918 0 1 IHAF CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4coc(C(N)=O)c4)c3CO)ncc2c1 143509591 FAFPPODEDOCBGI-UHFFFAOYSA-N 435.455 3.674 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4N3CCNCC3)no2)cc1C#N 198822186 HDOFCQRFEQVZDK-QFIPXVFZSA-N 429.524 3.955 0 1 IHAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3F)CC2)cc1 213935038 OCMQJVXGJONRAZ-UHFFFAOYSA-N 443.522 3.987 0 1 IHAF C[C@H]1CCN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@H]1N 261164487 ROJUIQFJWVBSKO-SWLSCSKDSA-N 429.496 3.909 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC(F)(F)CC4)n3)C2)cc1 261187377 XXEVOUCOYXBZIA-OXJNMPFZSA-N 445.514 3.567 0 1 IHAF O=C(O)c1cc(F)cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12 587064832 VYABYTQUWKCNIM-UHFFFAOYSA-N 427.819 3.961 0 1 IHAF Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@]4(CC(=O)c5ccc6c(c5O4)CCCC6)[C@H]3C2)cc1 587532483 NMZUKISGGKBWMT-KDSXSNECSA-N 437.561 3.918 0 1 IHAF CCOC(=O)CCOCCCOCCc1nc2cc(Br)c(C)c(C)c2[nH]1 587566577 UILRLASFIVFTQQ-UHFFFAOYSA-N 427.339 3.861 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCCN2CCOCC2)cc1 587593579 KKJYWCWUBRDGMU-ZEQKJWHPSA-N 447.487 3.806 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587740783 FLHPHDMIFIBSJQ-ZUOKHONESA-N 435.337 3.953 0 1 IHAF CN1CCN(c2ccc3nc(-c4ccc5ncsc5c4)c(-c4ccncc4)n3n2)CC1 653779548 SSGUNNUGCYUWCP-UHFFFAOYSA-N 427.537 3.820 0 1 IHAF CCOC(=O)CC[C@@H](C(=O)OCC)[C@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616421 RWORFERCZJEJDO-JXFKEZNVSA-N 438.362 3.865 0 1 IHAF COC(=O)C[C@H]1C(=O)N(CC(F)(F)F)C=C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962664561 OQCHTGPKLXDNLX-REWPJTCUSA-N 444.453 3.792 0 1 IHAF COC(=O)CC[C@@]1(c2ccc(C)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707844 YPVIFPCAFCEJPU-RXVVDRJESA-N 439.405 3.949 0 1 IHAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc2c(c1)NCCS2 963154351 WZTLADITJINHLC-HOCLYGCPSA-N 433.555 3.997 0 1 IHAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(O)cc1 1857774713 PIPFTHHWTOCDSB-RBNVVWFDSA-N 447.623 3.675 0 1 IHAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@@H](O)C[C@@H](O)C=CC=C1 2356718370 UGEFTPDLHPVPKD-ASDGIDEWSA-N 439.596 3.988 0 1 IHAF CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)[C@H](O)C3)OC[C@H](c1ccc(O)cc1O)C2=O 2356724867 BRUYGNJHBJDSRU-IEBWSBKVSA-N 440.492 3.745 0 1 IHAF CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1C 916563 WFPAZSRFEVLNSB-UHFFFAOYSA-N 440.525 3.610 0 3 IHAF CC(=O)c1ccc(-c2cnc3c(NC=O)cc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc1 61926371 ASBMCXDLHCOJMR-UHFFFAOYSA-N 448.504 3.811 0 3 IHAF c1ccc2c([C@@H](c3nnnn3-c3ccc4c(c3)OCCO4)N3CCCCC3)ccnc2c1 95568066 KLKUYHNLLCMLHF-QHCPKHFHSA-N 428.496 3.557 0 3 IHAF CCOc1cc2nc(=S)n(CCCC(=O)NCc3ccccn3)c(O)c2cc1OCC 253496822 KYLSTSIVNXSTCJ-UHFFFAOYSA-N 442.541 3.760 0 3 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)N[C@@H](C)CN(C)C 767995 WZTUDQFTFWDBST-GNSUPJDDSA-N 429.948 3.897 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)NCCN(CC)CC 4152512 RBONEELQWSXUKM-ISKFKSNPSA-N 439.556 3.644 0 1 IHAF CC(C)c1c(C(=O)N(C)C[C@H]2CCCN(C)C2)cnn1-c1nccc(-c2cccs2)n1 12121614 LLVCYZIMXUPMAF-KRWDZBQOSA-N 438.601 3.928 0 1 IHAF C[C@@H](CN(C)C)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 14943783 IKLPPPQPTKQVSY-INIZCTEOSA-N 426.520 3.888 0 1 IHAF Cc1c(C)c2c(c(C)c1O)CC[C@@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2 27429915 GHVMCVHCRDMSIU-HKUYNNGSSA-N 427.522 3.984 0 1 IHAF CCN(CC)CC[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29408087 BFECXTOKFYXZDH-LJQANCHMSA-N 435.572 3.898 0 1 IHAF OC[C@H]1O[C@H](n2c(Cl)c(-c3ccsc3)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49109336 YDEHDUKMWOZWKJ-MMTVNHQJSA-N 434.728 3.942 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc(C)cc2)n1 82070647 ZZHOEDRBSQLOSV-LJQANCHMSA-N 428.577 3.787 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866010 NXZSCEHJNMFMKS-ARNLJNQMSA-N 445.494 3.696 0 1 IHAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCC([C@H](O)c3ccccc3)CC1)=N2 101761229 IWVFIFQKSSKTEW-DFXYEROKSA-N 429.542 3.607 0 1 IHAF CCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 147103656 XHBVNNMMEHKRFC-JOCHJYFZSA-N 449.016 3.967 0 1 IHAF CS(=O)(=O)N(Cc1cccc(F)c1)C[C@H](O)Cn1c2ccccc2c2ccccc21 148356929 OVERNVXALKTLQP-IBGZPJMESA-N 426.513 3.756 0 1 IHAF O=C1C(=O)N(CCOc2ccc(Br)cc2)c2ccc(OC(F)(F)F)cc21 169340301 JFCLPYRSLISEHQ-UHFFFAOYSA-N 430.176 3.956 0 1 IHAF CC[C@@](c1ccc(C(F)(F)F)cc1)([C@@H](C)O)n1ncc2c(NS(C)(=O)=O)cccc21 200974117 GKBSBEVPPBUZJM-YJYMSZOUSA-N 441.475 3.961 0 1 IHAF CC(=O)N1CCc2c(c(-c3ccc(F)cc3)nn2[C@@H]2c3cc(Cl)ccc3C[C@H]2O)C1 206908536 VQTSLBZKNRVQDJ-FYYLOGMGSA-N 425.891 3.754 0 1 IHAF CC(C)Oc1cc2c(-c3cc(N4CCO[C@H](C(F)(F)F)C4)ncn3)n[nH]c2cc1F 225574154 UTKDCFLQPXKKON-INIZCTEOSA-N 425.386 3.714 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253690236 STZRRWTYBOLMHZ-DRZCSJLFSA-N 430.548 3.948 0 1 IHAF CCOC(=O)Cc1ccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c2c1 586955160 LUPQGASXEFVLBK-UHFFFAOYSA-N 441.553 3.545 0 1 IHAF O=C1CCc2cc3nc(CCn4cc(Br)c(C(F)(F)F)n4)[nH]c3cc2N1 587118467 NJVKIHAOOOJTJB-UHFFFAOYSA-N 428.212 3.668 0 1 IHAF CC1(C)OC(=O)C(c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)=C1N 587254419 SVSDWFZQKPUEFF-UHFFFAOYSA-N 428.286 3.910 0 1 IHAF Cc1ccc(S(N)(=O)=O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369136 COIQEPWYTGICOQ-JTHBVZDNSA-N 441.480 3.761 0 1 IHAF CCOc1ccc(-c2nn(-c3ccc4nccn4n3)c(=O)c3ccccc23)cc1OCC 587669725 NEKLKZXLUKJMCH-UHFFFAOYSA-N 427.464 3.893 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587707356 ULKDRNNPJQYZEP-ABKXIKBNSA-N 434.231 3.887 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711139 GFFOTMHFDBNRCG-XLFHBGCDSA-N 434.227 3.696 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(c1cc(OC(C)=O)cc(OC(C)=O)c1)N(C)[C@H](C)C2 962566851 JCTPKXKIRMVTPG-JBEBIEQOSA-N 427.497 3.694 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cccc(Cl)c2)C[C@@H]1c1ccccc1 1772578298 VOXOWWZJARHHDF-OAQYLSRUSA-N 432.973 3.555 0 1 IHAF CCOC(=O)[C@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccco3)c21 1857771498 KAYGSVKDJCBGOJ-AREMUKBSSA-N 442.519 3.983 0 1 IHAF CC(C)=CCc1c(O)ccc([C@@]2(O)COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c1O 1911576485 JXWGESPFJVNPCE-VWLOTQADSA-N 440.492 3.989 0 1 IHAF CC1(C)COC(=O)/C=C/C=C\CCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 26960260 CEQYRHXUFZDITL-PFKXJVBNSA-N 433.545 3.516 0 1 IHAF COC(=O)[C@@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 27520236 ZMOPMAIWSBRIMS-PMZGJIOCSA-N 441.531 3.814 0 1 IHAF CCOC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40878885 SRUDYSRMYFRMFY-UHFFFAOYSA-N 438.553 3.508 0 1 IHAF O=C(O[C@@H]1CCCC[C@H]1n1cc(CN2CCN(c3ccccc3)CC2)nn1)c1ccccc1 73199817 RBIHDOWZSOPZCE-JWQCQUIFSA-N 445.567 3.941 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)NCc1ccccc1F 82213944 CEIBSZWPBAVNMX-HOWWIAPNSA-N 440.515 3.603 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873754 UNIZDRPZBYZPGT-KKUQBAQOSA-N 445.538 3.953 0 1 IHAF COCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1 168327529 PFJQDTUSLSNREM-XMTFNYHQSA-N 435.362 3.593 0 1 IHAF Cc1cc(N2C(=O)c3c(c(CO)nn3C3CC3)[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261149941 OQBRSKHYDQIBJE-HXUWFJFHSA-N 448.914 3.773 0 1 IHAF CCN1C[C@H]2[C@H]3CN(C)[C@H]4C[C@@]3(C(=O)Cc3ccccc3)[C@H]1C[C@@]24C(=O)Cc1ccccc1 299846935 MIYWQUNOCKAIPS-AVSAXCLYSA-N 442.603 3.641 0 1 IHAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)N5CCCCC5)cc4)c(=O)c23)cc1 299854739 ALWBTIHOKWOCGR-UHFFFAOYSA-N 430.464 3.675 0 1 IHAF COc1ccc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2n1 587108652 NVUMPZWLOXGWCJ-ZDUSSCGKSA-N 426.420 3.511 0 1 IHAF Cc1ccccc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591659 FXWSAGDVYPAONP-ZEQKJWHPSA-N 431.488 3.890 0 1 IHAF O=C(C1CCN(c2ncccn2)CC1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657570 ZWQYWIHBHAUMQP-UHFFFAOYSA-N 447.445 3.689 0 1 IHAF O=C(NCc1cccc2nsnc12)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 621431257 SUMRMGOBZGRGBM-UHFFFAOYSA-N 448.529 3.813 0 1 IHAF C[C@H]1CCc2cc(-c3ccc(-n4ccnc4)nn3)ccc2N1C(=O)c1ccc(O)cc1O 653671932 JOJIFEAFJOWRTN-HNNXBMFYSA-N 427.464 3.722 0 1 IHAF CC(=O)c1ccc2c(c1)[C@H](c1ccc(F)cc1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636375 WRZXURBCRICEMK-PMACEKPBSA-N 428.460 3.946 0 1 IHAF CN(C)Cc1csc([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140206 JPONMVUROLENNQ-VBKZILBWSA-N 437.587 3.776 0 1 IHAF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)N[C@H](C)Cc2c(OC)ccc(OC)c21 963638632 UIMOSPGPYQCPQW-QOFFVNHYSA-N 425.525 3.701 0 1 IHAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(F)c(F)c5)ncnc43)C2)n1 1772602602 ORKSQVXJLGIROJ-IYBDPMFKSA-N 449.465 3.554 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCC(=O)N(C)C)cc21 1857617016 ICOSOOUSQYWNDJ-UHFFFAOYSA-N 429.520 3.807 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-n3cc(-c4cccnc4)nn3)cc2)c1C(F)(F)F 1857629273 QJUKMRAZKFIUTE-UHFFFAOYSA-N 428.374 3.711 0 1 IHAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)/C=C/c1ccc(O)cc1 1857774714 PIPFTHHWTOCDSB-UDFXALJUSA-N 447.623 3.675 0 1 IHAF CC=C(C)C(=O)Oc1c(O)c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(OC)cc3)oc12 2356431973 MJKSKSYTKXRLCZ-UHFFFAOYSA-N 442.420 3.769 0 1 IHAF CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2)CC[C@H](O)C(C)(C)O 2356462752 CNRLXVAPOXIIJK-IRLDBZIGSA-N 442.508 3.911 0 1 IHAF C[C@H](CCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O 2356561014 MUVQYJIVDRBMJO-PAPVWTPXSA-N 432.598 3.765 0 1 IHAF CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4C[C@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCC(C)(C)N5O 2356746591 FSKLZSPCEUEGAS-JNTYJITOSA-N 435.605 3.516 0 1 IHAF CC[C@@H](C)N(C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 4104226 RJKBUEKLODYESO-GOSISDBHSA-N 434.577 3.728 0 3 IHAF O=C(Nc1cccc(OC(F)(F)F)c1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205213868 IZPNXYFBNBOTLH-UHFFFAOYSA-N 446.385 3.689 0 3 IHAF CC(C)c1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1 4054888 HYUIXOPDXYKNNI-IFMALSPDSA-N 430.932 3.680 0 1 IHAF C[C@H]1C[C@H](C)CN([C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)C1 9630943 DKTDSSVMVIQESN-ULQDDVLXSA-N 442.025 3.820 0 1 IHAF OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3cc(F)ccc3F)CC2)CC1 22926667 JYGAJCKXKOAJLG-UHFFFAOYSA-N 430.495 3.642 0 1 IHAF COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(Cl)cc4)nn23)cc1 28862582 BVEZIYPLUYORNU-UHFFFAOYSA-N 445.866 3.924 0 1 IHAF CCN(CC)C[C@@H]1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21 29407142 AWNQBPUEPGODQB-IBGZPJMESA-N 435.572 3.817 0 1 IHAF O[C@@H](COc1ccccc1)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 29566580 KEIMGTXXADBIOY-XMMPIXPASA-N 428.576 3.932 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185638 NUHGAJQCCZYKMB-UHFFFAOYSA-N 445.502 3.652 0 1 IHAF COCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(OC)c(OC)c2)cs1 82197891 NWOVLAQTTUEMHP-HNNXBMFYSA-N 439.603 3.514 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3c4n[nH]c(=O)n4C=N[C@H]32)cc1 98085195 LMVJTSSBJHOWOT-UPVQGACJSA-N 435.487 3.968 0 1 IHAF CC[C@@H]1COC(=O)N1c1cc(C(=O)NCc2cnc(C)cn2)cc(-c2ccc(C)cn2)c1 113543310 QZNFQQIFIZPVOL-HXUWFJFHSA-N 431.496 3.821 0 1 IHAF CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC3(CC2)COCc2ccccc23)C1 139047016 WISGCBQSILUPMU-UHFFFAOYSA-N 435.959 3.935 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4F)C[C@H]3C2)n1 167099463 VWZASIBBAHJVLX-CALCHBBNSA-N 435.478 3.642 0 1 IHAF COCCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)C[C@@H]4CC[C@H]3N4)ccc21 169694779 DTEYHUHYFFWHFM-LAUBAEHRSA-N 449.576 3.961 0 1 IHAF CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1 216202222 NKPWXCDWAQWUIK-UHFFFAOYSA-N 431.476 3.990 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299874144 AWTMFRAAZZMANJ-MQSCRBSSSA-N 435.549 3.756 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299886320 WZTUDQFTFWDBST-PDXHDDNESA-N 429.948 3.897 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(C(=O)OC)nc3[nH]2)c1 587051321 VQVVBWQKFCRZQE-MDZDMXLPSA-N 441.875 3.788 0 1 IHAF CC1=C(c2ccc3nc(-c4nnn(Cc5ccc(Cl)cc5)c4C)[nH]c3c2)NNC(=O)C1 587074258 RIVIQEVDYJITOM-UHFFFAOYSA-N 433.903 3.587 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c2c1 587109324 MEJGELDAUFCKEU-UHFFFAOYSA-N 441.431 3.977 0 1 IHAF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N(CC)CC 587385006 AYQBFUCIPLMNEB-NRFANRHFSA-N 426.513 3.930 0 1 IHAF CCc1cc(O)nc(-n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)n1 587664848 KBRKBPFQLZYXNR-UHFFFAOYSA-N 431.496 3.663 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587718050 HQLMPCKVCDKRGU-NIVTXAMTSA-N 430.268 3.632 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587771188 VZMPQULCQBQYPO-WYRIXSBYSA-N 427.314 3.875 0 1 IHAF Cc1cc(OCCn2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)c(C(C)C)cc1Cl 587942878 DSUWCSYNNGIKCD-CQSZACIVSA-N 425.865 3.706 0 1 IHAF CCOC(=O)C[C@@]1(c2cccc(F)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962638507 LGSGCTMTSKGQFB-JWQCQUIFSA-N 436.483 3.669 0 1 IHAF COC(=O)[C@H](n1cccc1[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)C(C)(C)C 962676245 YFBREUKIXUVVDW-WOVHNISZSA-N 449.551 3.985 0 1 IHAF CCOC(=O)c1ccccc1[C@@]1(c2cccc(OC)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962918644 JCNAXUONLDXPCV-OZXSUGGESA-N 449.478 3.902 0 1 IHAF CCOC(=O)[C@]1(c2ccc3ccccc3c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963230928 QZAQPQPOOPCGQE-JYFHCDHNSA-N 426.472 3.794 0 1 IHAF COc1ccc(Cc2nnc3sc(SCC(=O)Nc4ccc(C)cc4)nn23)cc1 1857646670 RNBDBFMZNJGVTD-UHFFFAOYSA-N 425.539 3.824 0 1 IHAF Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cc2)n1 1857651631 QNEDIFOFDSOSLY-ISKFKSNPSA-N 443.551 3.598 0 1 IHAF CC=C(CCO)C(=O)O[C@@](C)(Cc1ccccc1)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 2356321386 KZEFRZBUYVWPGO-OZXSUGGESA-N 434.488 3.970 0 1 IHAF CCC(=O)N[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C(=O)C=C(OC)[C@@H]1CC(C)C 2356448308 YJCXZJZJBDKQTD-UPJWGTAASA-N 441.783 3.591 0 1 IHAF CCOC(=O)[C@@H](Nc1ccccc1NC(=O)OC(C)(C)C)c1nnnn1C1CCCC1 205858365 RXOJBKSBDHDDED-KRWDZBQOSA-N 430.509 3.852 0 3 IHAF C[C@H]1Cc2cc(C(=O)[C@H]3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 1863789 ZCISFTCMPGDLMT-UQDCGMOVSA-N 444.462 3.696 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCOC 4214023 XQAYTTKSDSFDNQ-PMACEKPBSA-N 436.549 3.879 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 28957559 WMMPFEDUWXXXLN-GOSISDBHSA-N 426.460 3.565 0 1 IHAF O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CCN4CCCC[C@@H]4C3)cc21 29462412 NTWYASUGXMSTLR-LJQANCHMSA-N 431.508 3.831 0 1 IHAF O=C(O)c1cccc(CN2CCn3c(=O)n(-c4cccc(Cl)c4)c(=O)c4cccc2c43)c1 34948256 XIFLTMVJFNWYBS-UHFFFAOYSA-N 447.878 3.524 0 1 IHAF CCOC(=O)c1c(NCCOC)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O 40876980 GUSMFYBTUUGVQD-UHFFFAOYSA-N 425.510 3.593 0 1 IHAF COc1cccc2c1O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O 43009044 CHCVZZOPCAVWNV-HTAPYJJXSA-N 431.554 3.856 0 1 IHAF COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 43120931 CMDXHAKUWAHYGG-UHFFFAOYSA-N 442.313 3.552 0 1 IHAF C/C=C/CNC(=N)NCCCCCCCCN1CCCCCCCCN/C(N)=N/C1=O 45300786 MQSMYZIWVVXCPW-NSCUHMNNSA-N 435.661 3.698 0 1 IHAF CCN(C)c1ncc(C(=O)NCC2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143595 QKBZVSHFQCRNNV-UHFFFAOYSA-N 442.560 3.936 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)[C@@H]3CCOC3)CC2)cc1)N1Cc2ccccc2C1 166765528 CVPMKNXPNRFEJM-HXUWFJFHSA-N 435.524 3.641 0 1 IHAF CSc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 169689037 LRWUUTZUVUTMSB-UONOGXRCSA-N 445.547 3.731 0 1 IHAF CC(C)COCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707227 BUJDHTXIAHJWOH-FQEVSTJZSA-N 432.524 3.787 0 1 IHAF C/C=C/C=C/c1cc(=O)c2c(o1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(CO)C1=C2 198604375 XTZQCANTSHHQLQ-ZYAPZJJMSA-N 426.509 3.656 0 1 IHAF COCCN1Cc2cccc(C(=O)Nc3cccc(C(=O)Nc4ccccc4)c3)c2C1=O 206066383 LXRWVZDVBAFBCW-UHFFFAOYSA-N 429.476 3.793 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]([C@H](O)C[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4C[C@H]31)[C@@]2(C)O 255262684 RMMINDRCVQZDMN-VDMAXFFXSA-N 429.645 3.598 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cnc(Cl)[nH]c-3n2)CC1 587091230 HQDLBYJERMGRJP-UHFFFAOYSA-N 435.834 3.763 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(C)nccc4[nH]2)cn3C2CC2)CC1 587172928 QWEILIDIEBSVRE-UHFFFAOYSA-N 446.530 3.864 0 1 IHAF CC1=C(c2ccc3nc(-c4cn(C5CC5)c5cc(F)c(F)cc5c4=O)[nH]c3c2)NNC(=O)C1 587173469 WRVHGQKYKLWSEH-UHFFFAOYSA-N 447.445 3.913 0 1 IHAF CCOC(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587187297 DIXWGIUINHKBFC-UHFFFAOYSA-N 432.221 3.659 0 1 IHAF CN[C@H](c1cccnc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587225614 MZKHNEYQAYCBSK-LJQANCHMSA-N 427.917 3.721 0 1 IHAF CN1c2ccccc2[C@@]2(CS1(=O)=O)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587378506 VWHGBQOYJVEJSM-FYYLOGMGSA-N 439.464 3.565 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1cc(F)c(F)cc12 587574156 ZDRXQELKUOKXDR-SIKLNZKXSA-N 444.411 3.705 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587701405 CQDKVJCHKUXZPZ-XXFAHNHDSA-N 434.231 3.621 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587727621 BXACAGAHZXQJNO-YBTHPKLGSA-N 448.267 3.931 0 1 IHAF Cc1onc(-c2ccccc2)c1C(=O)N[C@@H](CCc1ccccc1)C(=O)N=c1cc[nH]cc1 621429362 PLGGICXYSNHOIS-QFIPXVFZSA-N 440.503 3.837 0 1 IHAF C[C@]1(c2cccc(Br)n2)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635996 LEWGNOGMQNBBHE-MGPLVRAMSA-N 431.208 3.605 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)(F)F)c2cn1)c1ccc(F)cc1 1772574234 UCBUSDVGBKODSL-SNVBAGLBSA-N 427.358 3.895 0 1 IHAF O=C(N[C@@H]1CCNC[C@H]1F)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772657933 OFZFLQKGZCMBSO-NVXWUHKLSA-N 434.393 3.871 0 1 IHAF COc1ccc(CN2CCN(CCC(=O)Nc3nc(-c4ccccc4)cs3)CC2)cc1 1857610611 NMEAJKPPJLGFSR-UHFFFAOYSA-N 436.581 3.965 0 1 IHAF Cc1ccc(CNC(=O)c2cccc([C@H](C)Oc3cccnc3Nn3cnnc3)c2)cc1 1857636688 STSIENJYWQPRES-SFHVURJKSA-N 428.496 3.927 0 1 IHAF O=C1Nc2ccccc2[C@]12CCN(CCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)C2 1857643646 MOFMPCSTQOOMEP-HSZRJFAPSA-N 445.394 3.711 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]1C2 2356323926 FTNKYROKGZYOEU-WIHHIMQLSA-N 428.525 3.760 0 1 IHAF C[C@H](CCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O 2356561015 MUVQYJIVDRBMJO-RGSXGYIASA-N 432.598 3.765 0 1 IHAF C[C@@H]1C[C@H](O)[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4C5=C([C@H](O)[C@@H]4[C@@H]3CN2C1)[C@]1(C)CC[C@@H](O)C[C@@H]1CC5 2356620783 FDIPAIOIWFYCSP-GKRWPFGBSA-N 429.645 3.598 0 1 IHAF Cc1cc(=O)c(O)cc2c1C[C@H](C)[C@@H](C=CC=C[C@H]1CCc3c(C)cc(=O)c(O)cc3O1)O2 2356692690 HIFINEVHSHYJHR-DPOKWSEZSA-N 448.515 3.881 0 1 IHAF CC(C)=CCc1c2c(c(O)c3c1OC[C@@H](c1ccc(O)cc1O)C3=O)C[C@@H](O)C(C)(C)O2 2356724912 CXKZVOKMAUHIPN-PKOBYXMFSA-N 440.492 3.745 0 1 IHAF Cc1nc(C2CCCC2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)n1 2356838651 MBVSYJOEAUZSEO-UFYCRDLUSA-N 442.604 3.628 0 1 IHAF CCOC(=O)c1cc2cc(-c3c(C(=O)OCC)oc4cc(O)cc(O)c4c3=O)ccc2o1 4257880 YFBGAYXNOMDEKN-UHFFFAOYSA-N 438.388 3.971 0 3 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nnccc1C(=O)O 13832812 DANORXBBWTVCPC-UHFFFAOYSA-N 429.484 3.829 0 1 IHAF O=C(Nc1ccc2cnn(CCN3CCCC3)c2c1)NC1CCN(Cc2ccccc2)CC1 28524190 RJVGRCGIEZTCEH-UHFFFAOYSA-N 446.599 3.918 0 1 IHAF CC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1 71329608 MGEUGBNDNXYIDC-CVEARBPZSA-N 425.451 3.892 0 1 IHAF O=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@H]2CN1C(=O)C1CCCC1 73170033 VDFYHPOLPGXEBC-HSZRJFAPSA-N 441.531 3.674 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)O)cs1 82074341 CJHYHGOWNZXJMI-QGZVFWFLSA-N 426.494 3.609 0 1 IHAF COc1ccc(CCNc2nc(NC[C@H]3CCCO3)nc3cc(OC)c(OC)cc23)cc1 82132129 IBVSRHNYHJGLRH-GOSISDBHSA-N 438.528 3.901 0 1 IHAF CSc1ccccc1Nc1nc(N2CCN[C@@H](C)C2)nc2c(NCC3CC3)ncnc12 84653867 IZLJQTWVVNCVTR-AWEZNQCLSA-N 436.589 3.505 0 1 IHAF C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 136818330 IUKLSMSEHKDIIP-LXSSZXJLSA-N 431.661 3.678 0 1 IHAF O=C(N[C@H]1CC[C@H]2CN(S(=O)(=O)c3cccs3)C[C@H]12)c1ccc(Cl)cc1Cl 169313618 BYCMIPZRERSMSB-PJODQICGSA-N 445.393 3.884 0 1 IHAF Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)c3cc(C)oc3c2)cn1 169329205 KKWQRPLWHQDIIZ-UHFFFAOYSA-N 444.451 3.520 0 1 IHAF N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCc3ccccc3C(=O)N2)CC1 205108787 WPHFOPFATFRZKN-HJGNZBPTSA-N 449.938 3.735 0 1 IHAF O=S(=O)(c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)C(F)(F)F 587041765 PGIBGSJZHNJGHY-HZPDHXFCSA-N 427.473 3.803 0 1 IHAF Cc1c(I)cnn1[C@H](C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587181741 BEGZERTWGPUVTP-SSDOTTSWSA-N 432.168 3.603 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587763363 YDGREUCMFQUWMV-QLEMLULZSA-N 445.332 3.904 0 1 IHAF NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccnc2)cc1 653708477 NYDWDAUDAYAZNH-HSZRJFAPSA-N 426.476 3.668 0 1 IHAF CNC(=C[C@@]1(c2cccnc2)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3)NC 961789642 UCXFMQLTSVMXAT-AREMUKBSSA-N 449.599 3.757 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccnc(C)c1O)N2C(=O)OC(C)(C)C 962709384 NBUJSLRDAZPCKY-YADARESESA-N 442.487 3.975 0 1 IHAF COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(NC(C)=O)cc3)n2)c1 1772588218 XQUUPBAZLVSZBP-UHFFFAOYSA-N 443.467 3.940 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4oc(-c5ccccc5)cc4C3)n2)c1 1772633649 KBNYZKGVNUGNFZ-UHFFFAOYSA-N 426.480 3.798 0 1 IHAF COc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1 1857607807 YLKRJZMQGDSHIU-UHFFFAOYSA-N 444.535 3.974 0 1 IHAF CC(=O)O[C@@H]1C[C@@H]2[C@]3(C)CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@]2(C)[C@@H]2CCC(=O)C(C)(C)[C@]21O 1857775017 HOMGASGWKWGPMV-UVYKVKAASA-N 446.584 3.665 0 1 IHAF CC(C)(C)OC(=O)N1CC=C(c2nc(COc3ccc(-n4cnnn4)cc3)cs2)CC1 1911573838 CNHUBDBTWKZLTJ-UHFFFAOYSA-N 440.529 3.722 0 1 IHAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)C1CCCC1 2356313080 PDXFAIVRSNOIAK-YKSBVNFPSA-N 428.481 3.753 0 1 IHAF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C)C[C@@]3(c4ccoc4)OC[C@]14[C@]1(C)C[C@H]1[C@H](OC(C)=O)C[C@@]24O3 2356501737 LSJYCAIKQIVBMC-AEXXXHFRSA-N 444.524 3.948 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C5=C(CC[C@H]23)C(=O)N(CCO)[C@H]5C[C@@]4(C)O)O1 2356858432 SZYPGFSMEGVGPW-ZNCQPPTLSA-N 443.628 3.987 0 1 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(O)c(C)c1c32 34655622 DBGVVIGAVAIWRU-GYGPFBJXSA-N 432.557 3.589 0 3 IHAF O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=S)Nc3cccc4ccccc34)CO[C@H]12 3841714 HKDYVGNGBNGKRJ-DXBBTUNJSA-N 449.532 3.910 0 1 IHAF biogenic CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccccc1OC 4208377 HECFQRVAMZLHST-BAGSCIOBSA-N 430.932 3.964 0 1 IHAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12 4236027 MPCWPBLZCKSXMI-IBGZPJMESA-N 435.867 3.519 0 1 IHAF biogenic COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(OC)cc1OC 4296996 CFEFSFBAYPSFGK-CTNGQTDRSA-N 432.904 3.602 0 1 IHAF Cc1ccc(CNC(=O)CCCn2ccc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1 9276546 ZQYQTLRTHCVEKE-UHFFFAOYSA-N 439.581 3.831 0 1 IHAF COCN1CN(c2ccccc2)C2(CCN([C@@H]3CCc4cccc(Cl)c4C3)CC2)C1=O 13806876 ZEJXBBLSIGQZQJ-OAQYLSRUSA-N 439.987 3.942 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(CCCCc2ccccc2)CCO1 27708454 GJDNUVCWFRSBNU-IBGZPJMESA-N 445.991 3.774 0 1 IHAF CCCCN(C)C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29417324 CWVMCXHTAOYHOQ-LJQANCHMSA-N 435.572 3.898 0 1 IHAF O=C(O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(C[C@@H]3CCCO3)c(=O)n2n1 34820317 CEQJKMUFIVQIBS-IBGZPJMESA-N 445.475 3.688 0 1 IHAF Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCc1ccccc1 40898021 XVKUWJQFBCHHRX-UHFFFAOYSA-N 429.563 3.739 0 1 IHAF O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccccc1O)C2=O 49785765 YZCGUQOGRSEYPK-UHFFFAOYSA-N 436.807 3.797 0 1 IHAF CCCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1 72176901 UYQDCXTWCKGKKY-SJORKVTESA-N 442.514 3.567 0 1 IHAF CCC[C@@H](C)C(=O)N1CCc2c(c(=O)[nH]c3c2c(CC(C)C)nn3CC(F)(F)F)C1 82196354 IEBWQSWMZUKJHF-CYBMUJFWSA-N 426.483 3.806 0 1 IHAF Fc1ccc([C@@H]2C[C@@H](N3CCN(CCN4CCN=C4S)CC3)c3cc(F)ccc32)cc1 84495537 HLRUIZCWWSCWOZ-JTHBVZDNSA-N 442.579 3.761 0 1 IHAF Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1 95586586 IVYXCBVBLKBRMT-UHFFFAOYSA-N 447.630 3.706 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(CC1CCCC1)CC31CCN(C(C)=O)CC1 95666252 HIIJVBYBMXPGPI-QHCPKHFHSA-N 439.600 3.606 0 1 IHAF O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21 103252118 OYURTPRHVJSKRC-DZCCDHAISA-N 434.565 3.603 0 1 IHAF CC[C@H](O)[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1 169326158 CIDMHBYSVYEYNR-OALUTQOASA-N 435.931 3.669 0 1 IHAF CC(C)(C)[C@H](O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169707278 NUDZZKQHIYHSDI-FDDCHVKYSA-N 432.524 3.693 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195121648 ZTBMQQJACTZZDN-QXQTZIGYSA-N 429.516 3.520 0 1 IHAF CC(C)N1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(OCC(F)F)c3cn2)C1 209339424 VSLJKWAHFGHRFQ-AEFFLSMTSA-N 444.486 3.600 0 1 IHAF C[C@@H]1O[C@@H](O[C@H](C)CCCC/C=C/C(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953002 MHHAGCKXSLPDOU-SUOYGWGXSA-N 445.512 3.795 0 1 IHAF in-vitro CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 586964453 ZXCXFXNIDDQOMW-MRXNPFEDSA-N 435.575 3.641 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1 587154903 FYFXNEJKPRBQNL-UHFFFAOYSA-N 427.299 3.557 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(I)cccc12 587501862 CQIPUOSSGKWGMO-FQEVSTJZSA-N 445.256 3.983 0 1 IHAF NC(=O)CCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587579265 UBOKNPBBMXSIDN-RCZVLFRGSA-N 428.444 3.925 0 1 IHAF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757213 GHCYKRBGRUFFNH-FKIZINRSSA-N 431.309 3.860 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769247 NTHQPTIKMIFEBP-HYSWKAIVSA-N 429.330 3.799 0 1 IHAF CCOC(=O)[C@]1(c2cnc3ccccn23)N[C@@H](C)Cc2ccc(F)c(Br)c21 587773804 JSTZISKFNXOZQW-FKIZINRSSA-N 432.293 3.577 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(N3CCOCC3)nc3ccccn23)N1 587776933 ZEMDNABSYNJFKH-BFUOFWGJSA-N 445.336 3.696 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777212 ZQTUJJDDGKMLIC-FKIZINRSSA-N 441.341 3.728 0 1 IHAF Cc1cc(C)cc(N2C=C[C@@]3(N[C@@H](C(=O)C(F)(F)F)Cc4ccccc43)C(C(=O)O)=N2)c1 962713120 PFKHONZIIFCUGK-GCJKJVERSA-N 443.425 3.619 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(CCCc3ccc(I)cc32)N1 962904308 VLKOLPVAHXEFLD-PKOBYXMFSA-N 437.252 3.609 0 1 IHAF CSc1ccc([C@@]2(CCCCC(=O)O)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963467777 HLHKJKPPVNWGIU-FDDCHVKYSA-N 429.538 3.910 0 1 IHAF COc1cc(CN(CC(N)=O)C(=O)c2cccs2)ccc1OCc1ccc(F)cc1 1772623292 IODQTPLMRRQXND-UHFFFAOYSA-N 428.485 3.603 0 1 IHAF Cc1cc(-c2cc(C3CCOCC3)cnc2N)ccc1C(=O)N[C@H](CO)c1ccccc1 1772650466 DABKCWRUTKNTQU-XMMPIXPASA-N 431.536 3.997 0 1 IHAF CC(C)[C@@H](C)SN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1772653019 RHZZCGYDGHPCBR-CQSZACIVSA-N 433.549 3.988 0 1 IHAF O=C(Cc1ccccc1)N1N=C(c2ccccc2Br)C[C@]1(O)C(F)(F)F 1857752136 BRFMJIFSMIUTBE-KRWDZBQOSA-N 427.220 3.879 0 1 IHAF CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(F)cc3s2)C[C@@H]1C 1911580559 UKQOLPNYRVPCBM-AWEZNQCLSA-N 447.557 3.580 0 1 IHAF CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(O)cc1O 1911583510 IMQDPJNTBGRWMN-LFIBNONCSA-N 438.503 3.645 0 1 IHAF C[C@H]1CN[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H](O)C1 2356475872 SSDNUGHQUZHHEE-RLRRQZFGSA-N 432.693 3.938 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356649102 ZUAUXYWVXMTADI-UEBXMLGMSA-N 448.644 3.880 0 1 IHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)cc1 2111895 SDAVSHBEXSOEJO-RDGATRHJSA-N 429.520 3.804 0 1 IHAF biogenic CCCC(=O)N/[S@](=N/S(=O)(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 5852395 JPMNPILHPSZMQU-NRFANRHFSA-N 426.174 3.990 0 1 IHAF CCOc1ccccc1NC(=O)c1cncc(NS(=O)(=O)c2ccc(OC)cc2)c1 9519339 QGKUCRKIEYAZIY-UHFFFAOYSA-N 427.482 3.542 0 1 IHAF CO[P@](=O)(Oc1ccccc1-c1ccccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1 13795528 WCYRNDXJLBQZGW-DJAUYKNWSA-N 430.441 3.978 0 1 IHAF Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCN2CCc3cc(Cl)ccc32)c1 14971481 XGEOFLZCNAEENF-NRFANRHFSA-N 427.976 3.972 0 1 IHAF COC(=O)[C@@H](CCSC)NC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 15967828 PBOITYMDSFAHQS-GOSISDBHSA-N 426.494 3.876 0 1 IHAF biogenic O=C1OCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26293138 QKJLOTFQPVMUTF-GMAHTHKFSA-N 427.495 3.611 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26720920 UIVKNRTZXOCUIF-DWDFDCSBSA-N 448.412 3.546 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 26720929 UIVKNRTZXOCUIF-VSAPCILXSA-N 448.412 3.546 0 1 IHAF CCn1cnc2nc(Nc3nc(C)cs3)nc(NCc3ccc(OC)c(OC)c3)c21 26745468 OWABVZSQEMGFJD-UHFFFAOYSA-N 425.518 3.984 0 1 IHAF Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccccc3)n2)cc1 28570774 TYTFAOQPMRDEDD-UHFFFAOYSA-N 425.924 3.756 0 1 IHAF Cc1cc(COc2ccc(CCCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 28892512 LCCNKKCDBVJHEV-UHFFFAOYSA-N 431.492 3.817 0 1 IHAF C[C@H]1CN(CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126510 GCCTWQYTTRNIIF-FPDDQMOCSA-N 438.568 3.536 0 1 IHAF Cc1nc2c3c(ccc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29127324 AHTVKTAOAOXKMG-UHFFFAOYSA-N 438.557 3.811 0 1 IHAF C/C=C\[C@H](CC(=O)O)CN1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 31898168 NYLYHAJBSAZDTF-XZIMTLALSA-N 429.460 3.802 0 1 IHAF O=C([C@@H]1CCc2c(Cl)cc(OCc3cc(F)cc(F)c3F)c(=O)n21)N1CCCC1 40917785 KWINAATXZQRIIS-INIZCTEOSA-N 426.822 3.608 0 1 IHAF CCOC(=O)C1=C(Nc2ccc(Br)cc2)N=C(c2ccccc2)N2CCN=C12 45285929 GXBAUGOPLDEGFK-UHFFFAOYSA-N 439.313 3.810 0 1 IHAF CC(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1 72111326 SIYUXOXQDXHEDO-FQEVSTJZSA-N 425.483 3.897 0 1 IHAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2nn(C4CCCC4)cc2O3)cc2cn[nH]c12 73295382 ZOLCPEGDHARGIQ-UHFFFAOYSA-N 433.512 3.823 0 1 IHAF CCOC(=O)[C@@]12CC[C@H](Cc3ccccc3C1)[C@@H]2NS(=O)(=O)c1ccc(Cl)s1 101164527 PTECGOCJXJPCQL-WNYOCNMUSA-N 439.986 3.807 0 1 IHAF COc1ccc(-c2nc(C)oc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1O 103291381 PXYHDBXZUCVADZ-UHFFFAOYSA-N 427.888 3.980 0 1 IHAF CCOC(=O)[C@H](C#N)[C@@H](c1cc2cc(C)ccc2n2nnnc12)P(=O)(OCC)OCC 140076288 OWZNRUFUQSZFQM-SJLPKXTDSA-N 445.416 3.596 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2cc3ccccc3cn2)C1 146372372 ZFYHLMSFGMIYGI-HXUWFJFHSA-N 435.434 3.744 0 1 IHAF COc1ccc([C@H](O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2F)cc1 168086469 QOEKHRASAUNKBZ-DEOSSOPVSA-N 447.470 3.592 0 1 IHAF COC(=O)c1ccc2c(c1)N(C1CCN(C3CCCCCCC3)CC1)C(=O)CC(=O)N2 168263771 CKQQEQPCLLSEQM-UHFFFAOYSA-N 427.545 3.726 0 1 IHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@@H]1c1ccccc1OCCO 169695447 GNYSVKCVQFKSEQ-XZOQPEGZSA-N 447.487 3.816 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2)cn1 221907835 XSQQJNHGJYGXLX-NVGCLXPQSA-N 432.406 3.797 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@H]2[C@H](Cc3ccccc3CCC(=O)O)[C@H]3CC[C@H]2O3)n1 253693756 KRNNSVFLMXRFAE-VELGLUOQSA-N 426.513 3.724 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CCC(CO)(CO)O2 257377831 ALWIMEGFKSOEQI-BJHDNADJSA-N 446.628 3.801 0 1 IHAF endogenous,in-man CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(OCCCN(C)C)nc2ccc(OC)cc12 299855033 COJCEYDQKYMDMY-GAYMAQTPSA-N 427.589 3.728 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1 299878488 JDTPPNWNRDITKC-JUJCYFNDSA-N 443.496 3.806 0 1 IHAF CC(C)Oc1cc2[nH]c(-c3ccc(S(=O)(=O)N(C)C)o3)nc2cc1Br 586931942 QEGLNMARAUKASN-UHFFFAOYSA-N 428.308 3.623 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cnc(Cl)[nH]c-3n2)C[C@@H](C)O1 586968977 RPGCPVLJGJGSBS-TXEJJXNPSA-N 441.948 3.807 0 1 IHAF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4[nH]c(=N)[nH]c(Cl)c-4n3)nc2n1 587115400 MWUZSPCEKCMTKH-UHFFFAOYSA-N 442.858 3.836 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(C3(C(=O)OC(C)C)CC(F)(F)C3)nc2c1 587130494 LUESCEOOSNJRIW-UHFFFAOYSA-N 431.233 3.731 0 1 IHAF Nc1cc(F)c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1N 587137431 ZTLSGWXGMUJXAI-UHFFFAOYSA-N 431.880 3.988 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OC(C)=O)c(OC)c1)[C@@H](C2)C3=O 587412936 KLYLOYBBULSNTF-ORAYPTAESA-N 433.254 3.880 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CN(CC(=O)O)C=C2Cl 587701431 BXBUFIWJASJRHW-MRVPVSSYSA-N 436.108 3.878 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706269 PIYBIRQVGKVNJT-XYZCENFISA-N 431.252 3.901 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844465 AQECQBPBCGIRRZ-YPMLDQLKSA-N 426.307 3.825 0 1 IHAF Cc1nnc(N2CCCC2)c(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1C 587924310 RDAZRGJCSXCDJM-UHFFFAOYSA-N 429.571 3.856 0 1 IHAF COCCOc1ncc(C)c(-c2ccc3c(c2)CC[C@H](C)N3C(=O)c2ccc(O)cc2O)n1 653662282 REKSHMUIHDBZEL-INIZCTEOSA-N 449.507 3.870 0 1 IHAF COc1nc(N2CCCC2)ccc1[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962632091 GIJKGPLQTKBMPM-FTJBHMTQSA-N 446.551 3.601 0 1 IHAF COc1cc2c(cc1OC)[C@H](c1n[nH]c(C)c1Cl)N(C(=O)c1ccccc1N)CC2 963146491 XYFFZLWYIXFZRG-OAQYLSRUSA-N 426.904 3.759 0 1 IHAF CS(=O)(=O)c1cccc(-c2ccn3nc(NC(=O)c4cccc(Cl)c4)nc3c2)c1 1857592223 APFUSCVYCGOBMX-UHFFFAOYSA-N 426.885 3.706 0 1 IHAF CNC(=O)c1cnn2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12 1857743647 BFPNQLBXFZUNIJ-UHFFFAOYSA-N 437.454 3.511 0 1 IHAF O=C(NCCCc1ccccc1)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205219640 NFVSFLHHRLDPAW-UHFFFAOYSA-N 438.915 3.554 0 3 IHAF COc1ccc(Br)cc1-c1onc(-c2ccccc2F)c1C(=O)NCCO 2483210 VCABHGKQADXQOV-UHFFFAOYSA-N 435.249 3.641 0 1 IHAF CN(c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1)C1CCCCC1 2499560 LIGASUIMCMETDN-UHFFFAOYSA-N 449.555 3.946 0 1 IHAF C[C@@H](NC(=O)Cc1ccc(N2CC[C@H](F)C2)cc1)c1ccc(OCC(F)(F)F)cn1 43201089 KFOJVPUYEZVTSM-ZBFHGGJFSA-N 425.426 3.991 0 1 IHAF CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(CO)CC2)nc2ccc(OC)cc12 45229642 SLQATEZWVYPFSB-QLFMASBFSA-N 439.600 3.606 0 1 IHAF COc1ccc(-c2nc3c(C(=O)N=c4[nH]c5ccccc5[nH]4)cccc3[nH]2)c(OC)c1OC 71329839 VGRDCVDVSHXKQM-UHFFFAOYSA-N 443.463 3.806 0 1 IHAF CCCCOCCCNC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070565 MZYKVFDOYXFAPO-INIZCTEOSA-N 433.574 3.650 0 1 IHAF Cn1nc(-c2ccco2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 82196058 PBUHHTKIIIVJTI-UHFFFAOYSA-N 442.397 3.739 0 1 IHAF CNc1ccccc1C(=N)CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173180 NDGPRBJANYIAJL-UHFFFAOYSA-N 442.567 3.949 0 1 IHAF NS(=O)(=O)c1cccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 96916533 BQSVPHSKZQDOGJ-UHFFFAOYSA-N 440.091 3.748 0 1 IHAF COc1ccc(N2C(c3ccccc3)=C(c3ccccc3)[C@@H]3C4=NNC(=O)CN4C=N[C@@H]32)cc1 98085515 PFKYRDBQGXMEKD-AZGAKELHSA-N 449.514 3.813 0 1 IHAF C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CO1 140560503 UOHXUSCZQJMWQO-PVUDRZGPSA-N 434.924 3.808 0 1 IHAF Cc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nc[nH]c3n2)c1C 169341181 PCQHZIRDQUSESK-UHFFFAOYSA-N 428.496 3.853 0 1 IHAF Cc1onc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1C 169351706 GDDXUDHMUFTXTL-QDMKHBRRSA-N 442.466 3.669 0 1 IHAF COc1ccc2c(c1)C(=O)N[C@@H](Cc1ccc(-c3ccnc4[nH]ccc34)cc1)C(=O)N2C 169705906 DVDJHQZUJJBYLZ-NRFANRHFSA-N 426.476 3.556 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726728 QLVPIBHXPCSQDU-LELZANKISA-N 447.597 3.917 0 1 IHAF COc1ccc(F)cc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)ccc1OC 203892773 YMSMIVCSQBCGRR-SFHVURJKSA-N 442.418 3.990 0 1 IHAF O=C(O)C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@]1(C[C@@H]4/C=C/CCCCN4[C@@H]21)C3 238788403 QIXSZMKCZMNXDA-ZKFMQNCFSA-N 426.601 3.754 0 1 IHAF CCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(F)cc(OC)cc4F)CC3)ccc2o1 299830729 PILUERPGSZPSNL-UHFFFAOYSA-N 444.434 3.859 0 1 IHAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(-n5cnnn5)ccc4[nH]3)cc2)c1C 586947425 OAFWYRKXQWYUMX-UHFFFAOYSA-N 445.508 3.623 0 1 IHAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc4ncccc4c3[nH]2)c1 586950747 CBARKARVRNFFAZ-UHFFFAOYSA-N 443.326 3.981 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587239684 NFPIRRRABNGHAP-UVQUFPMPSA-N 449.573 3.521 0 1 IHAF CCOC(=O)[C@H]1CN(Cc2ccccc2)CC(F)(F)[C@]12CC(=O)c1cc(C)cc(N)c1O2 587380797 AUDNRXXXXXGOEY-JPYJTQIMSA-N 444.478 3.612 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587706203 PBGZWHMOWQZCKW-FVMDXXJSSA-N 434.231 3.621 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753136 AAUVLPDMAHSISA-LAJNKCICSA-N 430.321 3.826 0 1 IHAF COc1cccc(-c2cnnc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)n2)c1 587868501 NHMJBGAOJKXWOS-UHFFFAOYSA-N 428.374 3.822 0 1 IHAF COC(=O)[C@@H]1C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963170781 ANGXPUZBGSVBOG-URFZZILJSA-N 439.817 3.862 0 1 IHAF C[C@H](NC(=O)CO)c1ccc(CN2Cc3ccc(OC[C@@H]4CC4(F)F)cc3[C@@H](F)C2)cc1 1772646392 IGBRINDNTQJBFY-OHEPNIRZSA-N 448.485 3.917 0 1 IHAF Cn1c2ccccc2c2nc(NCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21 1772656070 VGQWMVVZSJHQHF-UHFFFAOYSA-N 429.524 3.738 0 1 IHAF FC1(F)CC[C@@H](N=c2nc(-c3cccc(Cl)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857649157 WFTCEDYVKXKHBE-GHMZBOCLSA-N 430.837 3.630 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@H]21)CN(CCO)C3=O 2356804326 ABUXPUHILMSEAW-DQFUJXRXSA-N 427.541 3.538 0 1 IHAF CCN(Cc1cc(=O)n2cc(Cl)c(C)c(Cl)c2n1)Cc1nc2ccccc2c(=O)[nH]1 3371639 DDLNGISWVPCOGY-UHFFFAOYSA-N 444.322 3.568 0 3 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61898697 BMUCTNONJUIMRJ-LJQANCHMSA-N 449.482 3.698 0 3 IHAF CN1O[C@](C)(CC(=O)N2CCc3ccccc3C2)N=C1c1cccc(Br)c1 205222844 DXBDXOJQYRBXJW-OAQYLSRUSA-N 428.330 3.764 0 3 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1 4201249 JXRHADDARRIUML-UPUFRYDGSA-N 449.595 3.782 0 1 IHAF Cc1c(C(=O)NCC2(c3ccccc3)CCOCC2)cnn1-c1nccc(-c2ccco2)n1 12126680 HWPQPBYUMHFZCW-UHFFFAOYSA-N 443.507 3.709 0 1 IHAF CC[C@@H](Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)OC 13794809 KVNHPGBQTSFJCB-CQSZACIVSA-N 447.337 3.768 0 1 IHAF COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]21 13807848 ZDDVINUQFJEMFL-BEFAXECRSA-N 447.560 3.575 0 1 IHAF CCOc1ccc(Cl)cc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1 22941507 QSFIOZUTOJIBTH-GOSISDBHSA-N 427.976 3.834 0 1 IHAF CC(C)n1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(N3CCC[C@H]3CO)nc21 27330595 HTCAEWAQOMTHDW-INIZCTEOSA-N 434.466 3.999 0 1 IHAF COC(=O)Nc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)c1 28711531 WBABSCZMWNWQAQ-UHFFFAOYSA-N 430.232 3.518 0 1 IHAF CCN1C2=C(C(=O)OC2)[C@@](C)(c2cc(OC)cc(OC)c2)c2cc(OC)c(OC)cc21 40898462 UNHXRQSUQITNPV-DEOSSOPVSA-N 425.481 3.678 0 1 IHAF Cc1oc(-c2cccc(Br)c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1 40935037 MCAPGNJZMZZKMC-UHFFFAOYSA-N 430.258 3.535 0 1 IHAF CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@@H]1CNCCO1 45505873 RVASAZVCHKJYMY-RBUKOAKNSA-N 439.293 3.798 0 1 IHAF O=C(Cn1nc(C2CCCCC2)cc(Cc2ccco2)c1=O)NC1Cc2ccccc2C1 58602767 RPQHJWKLRRXKIS-UHFFFAOYSA-N 431.536 3.758 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC[C@@H]3CCCN3C)co2)cc1 82069208 XEWVXEAFYXIAMN-VXKWHMMOSA-N 447.535 3.629 0 1 IHAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)c2ccco2)C1 82198851 LQGYDDSDIIKHEY-FUHWJXTLSA-N 449.345 3.758 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C)CC1 95867812 RFBNFQOGRBGJJB-NRFANRHFSA-N 425.573 3.596 0 1 IHAF COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1 96937402 LCDZZELKQHAKCK-SOFGYWHQSA-N 443.511 3.600 0 1 IHAF CN1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(-c4ccc(F)cc4)c3cn2)C1 261117203 IYVJTBRINRZBSF-CTNGQTDRSA-N 430.487 3.983 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NC[C@@H](O)CC 299887492 YYGFOQOHKFONBZ-UQIDSAAFSA-N 434.895 3.857 0 1 IHAF N[C@H](N=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944398 PVHRBHRPALQQPM-LJQANCHMSA-N 441.538 3.536 0 1 IHAF O=C1CSc2ccc(-c3nc4c(I)cnc(Cl)c4[nH]3)cc2N1 587044166 QOKKGPAMUWJQQU-UHFFFAOYSA-N 442.669 3.927 0 1 IHAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@]23CC(=O)c2cc(C)cc(N)c2O3)N1C(=O)OC(C)(C)C 587400544 QNQBYXCHSUHBNP-IQSOXHHHSA-N 444.528 3.632 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]2[C@@H]1C(=O)O 587517793 VJIVKPNQZJVWRS-CZAYGXOHSA-N 441.524 4.000 0 1 IHAF COc1ccc(CNC(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587582232 YYBBDOBVTFRDGA-WIOPSUGQSA-N 433.460 3.828 0 1 IHAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1cc(C(F)(F)F)nc2ncnn12 587656050 VCRMFIKUUHZCSZ-UHFFFAOYSA-N 444.323 3.787 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846421 DNIVAJHCOWXBSJ-CWTRNNRKSA-N 442.350 3.632 0 1 IHAF COc1ccc2oc(=O)cc(Cn3cc(COc4ccc(Br)cc4)nn3)c2c1 653751786 YLGMMUJVWBYBMM-UHFFFAOYSA-N 442.269 3.783 0 1 IHAF Cc1ccccc1NC(=O)C1(N(C)C)CCN(c2ncnc3[nH]c4c(c23)CCCC4)CC1 653851561 OIUPPGARAHMBQU-UHFFFAOYSA-N 432.572 3.684 0 1 IHAF CCCn1nc(C(=O)OC)cc1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962635471 IAWIIGZMLCUTTM-PXDATVDWSA-N 430.552 3.916 0 1 IHAF c1ccc(-n2cc(COc3ccc(-c4nc5cc(C6=NCCN6)ccc5[nH]4)cc3)nn2)cc1 1857537139 WNJZVQAZEPGOKN-UHFFFAOYSA-N 435.491 3.739 0 1 IHAF CCNC(=O)N1CCc2c(Br)c3c(c(OC)c2[C@H]1c1ccccc1)OCO3 1857645707 TUCDZOVSEAGIDA-MRXNPFEDSA-N 433.302 3.863 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)N(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1 6010402 CKJMXSMLMATIMK-UHFFFAOYSA-N 444.403 3.985 0 1 IHAF COc1ccc([C@H](CC(=O)NCc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 13757413 JWEDWYXWMXOFMA-NRFANRHFSA-N 444.487 3.748 0 1 IHAF CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)Nc3ccccc3)CC2)c2ccccc21 26146187 IJCAHRZDTSUFAI-UHFFFAOYSA-N 448.571 3.633 0 1 IHAF COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1 27621382 KTCCGBRQGXGXRY-MRXNPFEDSA-N 438.427 3.538 0 1 IHAF Cc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CCN(C)C3)C2)s1 28461849 KQXXPMJLPKLSLI-MOPGFXCFSA-N 440.613 3.626 0 1 IHAF Nc1c(F)c(NCCNc2ccccn2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CCCC1 72124451 BKVNXOAQHKZIMZ-UHFFFAOYSA-N 443.454 3.594 0 1 IHAF C[C@H](NC(=O)c1c(F)cccc1F)c1nnc(SCCOc2ccc(F)cc2)n1C 95920542 OUIZIUPLGXONEI-LBPRGKRZSA-N 436.459 3.895 0 1 IHAF in-vitro COc1ccccc1N1CCN(CCCn2c(C)nc3c4ccccc4nc-3c2O)CC1 102211412 RWUWDRWYNJXVCA-UHFFFAOYSA-N 431.540 3.771 0 1 IHAF C[C@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1 113648858 OWTMTJWDZILAMW-JTQLQIEISA-N 437.385 3.642 0 1 IHAF C[C@@]1(c2cccc(NC(=O)c3cnc(OCc4ccccc4)cn3)c2)CCSC(N)=N1 147727493 VCUZXDSJBFJFFB-QHCPKHFHSA-N 433.537 3.975 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@@H]2c2ccccc2OCCO)cc1 169694998 SUFJDWJGTMFJTQ-PMACEKPBSA-N 441.549 3.668 0 1 IHAF Cc1ccc2c(cnn2C)c1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12 225053952 CZZFUNLXLLJOTI-UHFFFAOYSA-N 430.493 3.688 0 1 IHAF 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[C@]32O)C1 255225500 LBCHFNLTCYDMJC-AYFIDHIXSA-N 432.557 3.743 0 1 IHAF CC(C)n1cnc2c(NCc3ccc(-n4cccn4)cc3)nc(N[C@H]3CC[C@H](N)CC3)nc21 261179341 VRFCKEOJPDSCNC-WGSAOQKQSA-N 445.575 3.887 0 1 IHAF C[C@]1(c2cc(NC(=O)c3cnc(Cl)cn3)ccc2F)NC(=N)CO[C@]1(F)C(F)(F)F 473148525 GIPPQVKFNKABNR-CVEARBPZSA-N 449.767 3.562 0 1 IHAF CCS(=O)(=O)c1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1 586922891 UXECPCLCMSWPSE-UHFFFAOYSA-N 447.685 3.677 0 1 IHAF CCOC(=O)Cc1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586985605 PZYKRTPDVLYHEX-GOSISDBHSA-N 444.329 3.851 0 1 IHAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2c(Br)nccc2[nH]1 586999782 HZAYSGJBMHLPEE-UHFFFAOYSA-N 437.047 3.962 0 1 IHAF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1 587041904 HOHCFNYRAHAQAQ-KRWDZBQOSA-N 441.509 3.645 0 1 IHAF Cc1c(I)cnn1[C@@H](C)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587181742 BEGZERTWGPUVTP-ZETCQYMHSA-N 432.168 3.603 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335064 JDWYKORDZINCIW-DMDYGQEQSA-N 449.478 3.939 0 1 IHAF CC(C)(C)[C@@]1(Cn2cc(C(=O)O)nn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342816 PVXHFWJZZIHZAB-CVDCTZTESA-N 439.443 3.665 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](C)NC(=O)CCC(=O)O)CC2=O 587471930 XIXMZOGPMKENGB-IZHWHUGBSA-N 425.481 3.575 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572315 RUSRNMLLAIVDAY-GBXCKJPGSA-N 436.391 3.521 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587370 GHGBZXUDQVQJID-NTKDMRAZSA-N 430.416 3.689 0 1 IHAF O=C1Nc2ccccc2O[C@@H]1CC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661215 LRWJJLQCHZBMMV-HXUWFJFHSA-N 429.407 3.633 0 1 IHAF COCCc1noc(-c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)nc2)n1 587661983 VQWKNWQFZYCARX-UHFFFAOYSA-N 443.438 3.826 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587839917 JFRKPAWATFDSOR-BBATYDOGSA-N 427.339 3.757 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@@]12NC1(CC1)Cc1ccc(Br)cc12 961611754 CYHOJLBWVYNWLY-REWPJTCUSA-N 441.369 3.929 0 1 IHAF O=C1Nc2ccc(Br)cc2C12CCN(c1ccc(C(F)(F)F)nn1)CC2 1857547280 KQEJFKVHECIDHC-UHFFFAOYSA-N 427.224 3.748 0 1 IHAF O=C(Nc1ncccc1F)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857638109 OMFFXCWBRGWFBW-JOCHJYFZSA-N 429.455 3.813 0 1 IHAF Cc1nc(C2CCN(C)CC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1 1857652925 QPIMFQFPRUMPDZ-UHFFFAOYSA-N 449.628 3.871 0 1 IHAF COc1ccccc1C(=O)N[C@@H]1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O 199410875 SGJOPLCHRPGSFS-GOSISDBHSA-N 436.430 3.905 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153880 WRMITBKVIRANBZ-QZYYRZQESA-N 440.540 3.709 0 1 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216338 TYKZCJBXBGLFBJ-VJBMBRPKSA-N 429.561 3.836 0 1 IHAF COc1cccc(-c2cn3c(n2)sc2cc(C(=O)N4CCC(C(N)=O)CC4)ccc23)c1 9406495 RZXOHCLQNZETLW-UHFFFAOYSA-N 434.521 3.562 0 1 IHAF O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 22940752 SUHGCSTVQXPTOC-JTHBVZDNSA-N 442.966 3.699 0 1 IHAF COC(=O)c1ccccc1OC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 68600735 CGHDTMXVJIKXDD-UHFFFAOYSA-N 425.462 3.802 0 1 IHAF biogenic C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H]13)[C@]2(C)O 70454872 IQDIERHFZVCNRZ-YJEFBLOJSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro COCCN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1ccc(-c2ccccn2)cc1 72124946 FHHWEPGQRQKFAO-UHFFFAOYSA-N 425.435 3.754 0 1 IHAF CCCS(=O)(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1 95562916 CDPSGMLFGCBADL-UHFFFAOYSA-N 433.584 3.948 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95893966 MGLUOCICCQYXLO-JBRSBNLGSA-N 445.494 3.776 0 1 IHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)C(C)C)c(OC)c2)cc1OC 96922536 RFVSAZJTXBSKRP-RBUKOAKNSA-N 442.508 3.848 0 1 IHAF CCN(CCCNC(=O)Cn1ncc2c3cc(C)ccc3nc-2c1O)Cc1ccccc1 101843806 LSPOVUAAADYVDZ-UHFFFAOYSA-N 431.540 3.579 0 1 IHAF CC(C)(CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1)C(N)=O 103229076 NOGUKCNZKGQVDB-UHFFFAOYSA-N 429.933 3.561 0 1 IHAF COc1cc(C(=O)c2ccccc2)ccc1-c1nc([C@H]2C[C@](C)(O)C2)n2ccnc(N)c12 140517237 NREAKTYMELBCOQ-CKQQTVSASA-N 428.492 3.847 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C[C@H](C)CF)[C@H]2O5 169291672 UAJHQGGBORDTST-OWOHCLOUSA-N 445.575 3.583 0 1 IHAF CC(C)(O)[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 169347466 ZUXTTXJNSUUIGO-QFIPXVFZSA-N 441.495 3.762 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ccccc4)[nH]3)cc2Cl)CS1(=O)=O 210873173 WVWGFCSJXQRWQR-IBGZPJMESA-N 434.974 3.869 0 1 IHAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)oc1-c1ccc(Cl)cc1 218210795 ADOKVKMNXUWJLY-WOSRLPQWSA-N 443.891 3.973 0 1 IHAF Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(C(=O)Nc2ccccc2)c1 225940849 JUOZTTXGXKVWCW-UHFFFAOYSA-N 440.442 3.721 0 1 IHAF CC(C)(O)CCC[C@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@H]1O 473090257 NOYKABOIKMCYIR-RDGATRHJSA-N 444.524 3.615 0 1 IHAF COc1ccc2[nH]cc(CCNC(=O)CCc3cc[n+](Cc4cccc(F)c4)cc3)c2c1 473152854 WCJWNPHMFIVHJI-UHFFFAOYSA-O 432.519 3.943 0 1 IHAF CCOC(=O)Cc1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586953973 VMAWLFXBBZHAOH-UHFFFAOYSA-N 442.522 3.593 0 1 IHAF CCS(=O)(=O)c1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587004388 UJLKDSHBBPLFFB-NSHDSACASA-N 449.326 3.754 0 1 IHAF Brc1c[nH]c2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc-2n1 587018533 GIMVXMUAVPJXLK-UHFFFAOYSA-N 430.287 3.553 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCO3)([C@H](O)c1ccc3c(c1)OCO3)O2 587407424 IIMGREKUQAZSJR-JWQCQUIFSA-N 447.443 3.629 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608150 PIEWNOQWWVNIKT-OFNKIYASSA-N 439.489 3.533 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(C=O)ccc3OC)[nH]c2c1 587786707 PIOMUQGOBFIURQ-UHFFFAOYSA-N 437.477 3.860 0 1 IHAF O=C(NCCC1=CCCCC1)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3 618005473 LZVFHLGNIWSHQJ-CTVDGRRTSA-N 426.944 3.629 0 1 IHAF COc1ccc(C2=NO[C@H](c3ccc(O)cc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721955 RWBCZWQUNMYKCM-NZQKXSOJSA-N 433.416 3.779 0 1 IHAF CCC(=O)C[C@]1(c2cccnc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926743 UVVDTCKDIVYZNT-UKILVPOCSA-N 432.476 3.791 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2ccc(C(F)(F)F)nc2)c1 1772617852 WBRJHAHYEXTPTE-IRXDYDNUSA-N 430.434 3.753 0 1 IHAF COc1ccccc1-n1cc(COC(=O)[C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)nn1 1772645661 AFLUUMVQPAIWBM-LJQANCHMSA-N 442.475 3.539 0 1 IHAF CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3NS(C)(=O)=O)cc2)nn1 1911571099 MFFNLJRXHWXCFA-UHFFFAOYSA-N 428.518 3.625 0 1 IHAF COc1cccc(NC(=O)NC[C@@H]2O[C@@H](Cc3cc(-c4ccccc4)on3)CC[C@H]2O)c1 2356286957 UHLJSDWMQRPMPK-XPNTWCBSSA-N 437.496 3.623 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356482500 NNPPTPHVNWYNAJ-AOYBFAPHSA-N 448.644 3.880 0 1 IHAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3cc(F)ccc3c(=O)n2-c2cc(Cl)ccc21 61949255 OYBUDQFIBNBOSJ-LJQANCHMSA-N 435.842 3.911 0 3 IHAF CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2nc(Br)n(C(C)C)c2n1 13538267 FEMOUEQPQKONSR-AWEZNQCLSA-N 433.354 3.965 0 1 IHAF O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 13778417 JXFQCSDDKGGRKY-JOCHJYFZSA-N 436.489 3.934 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)cc1 15703733 VOGWFGBMEJZAIM-UHFFFAOYSA-N 426.494 3.822 0 1 IHAF CC(C)Nc1nc2cc(CCc3nc(C(C)C)cs3)ccn2c(=O)c1/C=C/C(=O)O 27527055 VFABTBWZDRCTJE-SOFGYWHQSA-N 426.542 3.978 0 1 IHAF COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1 27621376 KTCCGBRQGXGXRY-INIZCTEOSA-N 438.427 3.538 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 28528602 KZGFFOLRMVIQPW-SNLAVWLJSA-N 430.552 3.954 0 1 IHAF CN(Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 34661614 GUUAOTGRAGARIQ-LJQANCHMSA-N 426.389 3.595 0 1 IHAF CC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)C(C)C)c3ccccc32)nc2ccccc21 38142824 UDRZPRJHHKTTOI-UHFFFAOYSA-N 440.569 3.833 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 44075095 GEOMINBWFXSCOW-CDUXPMJMSA-N 444.524 3.631 0 1 IHAF endogenous,in-man O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Br)cc1 49111624 NEHGHSXICYDAEU-JKSUJKDBSA-N 446.732 3.886 0 1 IHAF CCOCCN(CCOCC)C(=O)c1cnc(NCC2CC2)nc1-c1ccc(F)cc1 82139676 DNJDHLQMGZZFDP-UHFFFAOYSA-N 430.524 3.620 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@H](N)CC2 88260900 MKHJADDECCYHKH-NZQKXSOJSA-N 436.568 3.827 0 1 IHAF CN1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)nc4)c3)cc2)CC1 95571732 KTVZQGPZGOQBMV-UHFFFAOYSA-N 441.457 3.799 0 1 IHAF COc1ccccc1CN1[C@H](CO)[C@@H]2c3ccccc3N(C(=O)c3ccc(F)cc3)C[C@@H]21 95600136 HCYBBSSEARPDHB-JBRSBNLGSA-N 432.495 3.824 0 1 IHAF COc1ccccc1CNc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12 96169888 DHEIXKMEIJGYCU-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)n1 116825562 KQUSMSOSHRVDBX-ROUUACIJSA-N 437.544 3.873 0 1 IHAF COc1c(Cl)nc(-c2ccc(NC(=O)Nc3ccncc3)cc2)nc1N1CCOCC1 118176277 WZZJTZYXXAWUCS-UHFFFAOYSA-N 440.891 3.681 0 1 IHAF O=C(N[C@@H]1CNCC[C@H]1c1ccccc1)c1ccc2[nH]nc(-c3ccc4c(c3)OCO4)c2c1 199802947 RNSZHCYOFXVMOR-SIKLNZKXSA-N 440.503 3.834 0 1 IHAF C[C@H]1Cn2c(nnc2C2CCOCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl 219199807 AHEUVSMIBQWCBY-NSHDSACASA-N 428.842 3.889 0 1 IHAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O1 238762093 OXPUVXANXMWSSL-MAIAYQQESA-N 444.609 3.607 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)C)ncc3F)C2)cc1 261138255 MOIADQAZSXXHSC-OXJNMPFZSA-N 429.540 3.563 0 1 IHAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 299877268 GYTFMODRJZETBR-RZUBCFFCSA-N 428.573 3.891 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H]4C[C@@H](O)c5ccccc54)[nH]c3c2)cc1 586901848 IQUQCJAQADOABZ-SIKLNZKXSA-N 435.505 3.941 0 1 IHAF O=C(N[C@@H](Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O)OCc1ccccc1 587202151 GDLAFVIYJPVUQE-NRFANRHFSA-N 443.459 3.716 0 1 IHAF COC(=O)C[C@@]1(c2c(C)nn(C)c2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338246 BYBMRMKQVLSCNA-UPVQGACJSA-N 438.455 3.699 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCOCC3)c(C(=O)OC)c1)CC2=O 587476635 WBUABMDADZPVMR-QFIPXVFZSA-N 425.481 3.674 0 1 IHAF Cc1ccc(Cl)c(OCn2ccc(C(=O)n3ncc4ccc(Cl)cc4c3=O)n2)c1 587650886 GRONXFLGXFISFX-UHFFFAOYSA-N 429.263 3.933 0 1 IHAF COC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798826 ZNBBHWRTYQYKGY-PRWKNARSSA-N 438.293 3.772 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@H](c1cn3c(n1)SCC3)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625542 NNNORCDLIUHXME-ROUUACIJSA-N 443.525 3.527 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@@]3(N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]12 962967654 BPVTZLZZDXTLNQ-WAAJQORZSA-N 442.890 3.832 0 1 IHAF Cc1cccc2c1[C@@](C)(C[C@@H]1CCCC(=O)N1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862973 LJVICYQTLSARIL-HOOSLVGPSA-N 430.545 3.906 0 1 IHAF Cc1nc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cs1 1857569719 VGJUQZDOYBBMLP-UHFFFAOYSA-N 435.461 3.828 0 1 IHAF CNC(=O)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccn1 1857643658 PHOMZHZOMNGFJF-UHFFFAOYSA-N 437.371 3.729 0 1 IHAF CC(C)=CCC[C@H](C)CC(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 1857743456 WGAPKYMQPYDYDY-HGLUJLIGSA-N 448.556 3.698 0 1 IHAF O=C(NCc1ccco1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccnc2)=NO1 12725658 YAEWRZMHMHHLMH-FQEVSTJZSA-N 427.464 3.661 0 3 IHAF O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 20377472 GOSHGMUVURJBMT-UHFFFAOYSA-N 443.594 3.697 0 3 IHAF O=C(N[C@H]1CCCc2ccccc21)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1 4790604 JGSKRMNGLCIZPG-IBGZPJMESA-N 431.517 3.607 0 1 IHAF CCCCc1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523148 KZBOJCCPPXNSRU-UHFFFAOYSA-N 445.567 3.748 0 1 IHAF CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 26504900 XPDDXCKDXJEOPS-WPWBMXPQSA-N 430.531 3.635 0 1 IHAF CN1CCN(c2ccc(-c3cc(NCCCN4CCOCC4)c4ccccc4n3)cc2)CC1 28246834 VHAMLCSWRFGCGS-UHFFFAOYSA-N 445.611 3.788 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12 68203572 GMSMNFLOLDTIQR-DEOSSOPVSA-N 432.455 3.871 0 1 IHAF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCc1ccccn1)c1coc(-c2cccs2)n1 82081071 ZQEKYSDPYLEAPY-IBGZPJMESA-N 447.516 3.925 0 1 IHAF COCc1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2C)c2ncnc(N)c12 88346139 VYDGDFMNTBRXEJ-UHFFFAOYSA-N 440.507 3.524 0 1 IHAF Cc1noc(C)c1NC(=O)NC[C@@H]1CC[C@@H]2[C@@H](CN2Cc2cccc(-c3ccccn3)c2)O1 95795517 XMDDMKZDIRWMLB-MDNUFGMLSA-N 447.539 3.907 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](C1(c3ccccc3)CCC1)NCC2 114980510 UBYMZXGTNKWSQC-QHCPKHFHSA-N 428.598 3.704 0 1 IHAF CCCc1c(OCCCCN2C(=O)CN(C)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12 116616559 HLKCEDIORRRUOI-UHFFFAOYSA-N 440.418 3.817 0 1 IHAF COc1ccc(C(=O)NCCCCCCNC(=O)N2Cc3ccccc3C2)c(OC)c1 167172481 ZGNOKQHCKZAPKM-UHFFFAOYSA-N 425.529 3.719 0 1 IHAF COCCC(=O)N(C)C[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168516439 XTJDZZDWICIFGH-XSYGEPLQSA-N 447.373 3.711 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 169692333 YWYKRTJBNVIINV-HUUCEWRRSA-N 427.507 3.626 0 1 IHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)c(OC)c2)c1 169707311 RUNHKYLPPASXEO-KRWDZBQOSA-N 436.487 3.714 0 1 IHAF COc1ccccc1N1CCN(CCCc2cn(-c3cccc4cnccc34)nn2)CC1 299839927 TZVLEJPHIWREPX-UHFFFAOYSA-N 428.540 3.579 0 1 IHAF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(c6ccccc6F)CC5)[C@H]4C[C@]13O2 299887330 YREVLQWXFIRAHF-UTXDGPGCSA-N 428.548 3.617 0 1 IHAF CC(=O)O[C@H]1CC=C2C(=O)OC[C@@]23C[C@@H](OC(C)=O)[C@@H](C)[C@](C)(CCc2ccoc2)[C@H]13 523041980 XWBQLBXOTJMZAK-UDDKHZFRSA-N 430.497 3.611 0 1 IHAF biogenic COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(I)cnc2[nH]1 586915485 DMSIIDZGGNDUCQ-UGSOOPFHSA-N 433.249 3.779 0 1 IHAF O=C(O)c1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1F 586958047 CHSVLARPVNHTKU-VWLOTQADSA-N 425.279 3.903 0 1 IHAF CC(=O)N[C@@H](Cc1nc2ccnc(Br)c2[nH]1)c1ccc(Br)cc1 586986031 UQZCILHOHNSLLN-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF CCOC(=O)c1ccc2nc([C@H](CC)n3cc(I)c(C)n3)[nH]c2c1 587185376 SJJJLTIPPJRXAP-HNNXBMFYSA-N 438.269 3.849 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@H]2CCCO[C@H]2C1(C)C 587240499 UYAJJLXNMWLXOM-DJHSXXLPSA-N 441.454 3.878 0 1 IHAF COC(=O)COc1ccc([C@]2(c3ccccc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587440006 NEYRMMQNDPUDPE-RLWLMLJZSA-N 430.456 3.938 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)([C@@H](OC(=O)c1ccccc1)C(=O)OCC)CC2=O 587477634 DKJUXUPKGOUKTJ-URXFXBBRSA-N 426.465 3.857 0 1 IHAF CCOC(=O)C1=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587609573 NSCOCUQDLBOFLD-SQJMNOBHSA-N 446.411 3.794 0 1 IHAF COC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(OC)cc1F 587623095 YVZDKOSBEKNHRV-UHFFFAOYSA-N 446.232 3.972 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587692467 HGDPOHFTFIHWHA-QPFGOUBPSA-N 435.120 3.984 0 1 IHAF CC1=C[C@@]2(CC(=O)N1[C@@H](C)C(=O)O)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963817733 OSMAOHVENHGZTM-QLXKLKPCSA-N 445.519 3.697 0 1 IHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(CCF)CC2 1772624855 YWDLIXCPOBESJK-UHFFFAOYSA-N 449.521 3.951 0 1 IHAF Cc1cc(C)c2nc(O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 8582476 FCMYNNFNLZEDLH-WQFQCULDSA-N 436.560 3.544 0 3 IHAF COc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61948874 ZZMKNPKZBXVRFI-QHCPKHFHSA-N 437.521 3.707 0 3 IHAF CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(C(N)=O)c(NS(C)(=O)=O)cc21 3924214 FUNFIWMUTFWLPO-GTNSWQLSSA-N 442.368 3.650 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4049638 AAUOYJZCZHBGTG-MJGOQNOKSA-N 435.293 3.833 0 1 IHAF Cc1ccc(CNC2CCN(c3ccc(C(=O)N4CCC[C@H](CO)C4)cc3)CC2)cc1F 12158368 QPMLFHVJJACVQW-NRFANRHFSA-N 439.575 3.737 0 1 IHAF CC1(C)C(=O)c2ccccc2O[C@H]1N1CCN([C@@H]2Oc3ccccc3C(=O)C2(C)C)CC1 19365455 VGPSSCZRBLRGAG-DNQXCXABSA-N 434.536 3.859 0 1 IHAF CCOC(=O)[C@@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755598 QLVPIBHXPCSQDU-GHRYLNIYSA-N 447.597 3.917 0 1 IHAF CC(=O)Nc1ccc(N2CC=C([C@@H]3C[C@@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 34046860 SCNUXIXFSVZMIF-QUCCMNQESA-N 425.872 3.624 0 1 IHAF COc1ccc([C@H]2CC(=O)N(c3cccc(S(C)(=O)=O)c3)C2)cc1OC1CCCC1 38906758 SIKOMFLSJLVJSV-KRWDZBQOSA-N 429.538 3.941 0 1 IHAF COc1ccccc1N1CCN(CCn2c(C)nc3c(sc4ccccc43)c2=O)CC1 40576897 KRIXMAGTZZHFLF-UHFFFAOYSA-N 434.565 3.750 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085577 RDTPLGWALKAFEX-IRLDBZIGSA-N 433.508 3.737 0 1 IHAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H](C)N(C)C[C@H]1C 95679415 LMGPFIORXPPIGY-STSQHVNTSA-N 445.604 3.641 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2C[C@@H]3C[C@@H]1C[C@@](COCC(=O)O)(C2)C3 100387810 ONHLADOANHWPPY-LXMCBMEXSA-N 435.948 3.910 0 1 IHAF CC1(C)c2cc(N3CC[C@H](S(C)(=O)=O)C3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801798 NNVBRQCREDQPDL-INIZCTEOSA-N 433.533 3.533 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257390208 BTSHHJQHTVNSLW-CFRPHUFSSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CN(Cc1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928434 BCPOVDVKOSMPLS-UHFFFAOYSA-N 441.944 3.868 0 1 IHAF CCOC(=O)C1(C(=O)OCC)CC2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345365 FDWGTRDJEABAPD-LJQANCHMSA-N 442.439 3.535 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(C(=O)N2CCOCC2)cc1 587590947 DQOASMSRTLJYBY-QPPBQGQZSA-N 431.444 3.568 0 1 IHAF COC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)NCCc1c2sc(C)c1C 963025763 OXCKBUSLHUUOIO-WMZHIEFXSA-N 428.554 3.680 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4cccc5ccccc45)C3)n2)c1 1772600547 JFSOVPIPUOPLLO-UHFFFAOYSA-N 440.507 3.643 0 1 IHAF COc1ncc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1 1772607835 MEFSUICXZJQPFL-QPJJXVBHSA-N 436.537 3.698 0 1 IHAF COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)n1cc(CCO)nn1 1857600831 BBCUURMZDFLRJZ-FQEVSTJZSA-N 439.313 3.770 0 1 IHAF C[C@@H](n1cc(-c2ccccc2Cl)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857744670 WTXWSQGODAAHNB-ZUOKHONESA-N 430.846 3.617 0 1 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61927507 XFOWTRXREZGZHB-KRWDZBQOSA-N 449.529 3.721 0 3 IHAF COc1ccccc1CO[C@H](c1cccc(I)c1)[C@H]1CNCCO1 28881292 ROIAVNVAPGZKLU-RTBURBONSA-N 439.293 3.546 0 1 IHAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccsc1)n2CCC(N)=O 40414518 NEWALRCVHVFLBK-UHFFFAOYSA-N 447.520 3.502 0 1 IHAF C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCNC(C)=O 43153188 CFOUMODXZDZQSQ-UHFFFAOYSA-N 443.866 3.805 0 1 IHAF O=C(CN1CCCCC1)Nc1ccc(Nc2nccc(NC[C@H](O)c3ccccc3)n2)cc1 45322839 MIKPGJHYRRBNLX-QFIPXVFZSA-N 446.555 3.790 0 1 IHAF O=C1N[C@@H](c2ccccc2)COCc2cn(nn2)CC[C@H]1Cc1ccc(C(F)(F)F)cc1 95663523 KTOVIRYPPALXRS-GHTZIAJQSA-N 444.457 3.934 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CCCC1)CC31CCN(C(C)=O)CC1 95666301 HIIJVBYBMXPGPI-HSZRJFAPSA-N 439.600 3.606 0 1 IHAF CCC(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 96922532 JILHRKHTEHMUMQ-ZWKOTPCHSA-N 428.481 3.602 0 1 IHAF Cc1ccc(-c2c3c(nc(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(S(C)(=O)=O)C3)cc1 146593598 SNLGKKJMEJQCKO-NRFANRHFSA-N 446.569 3.624 0 1 IHAF O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2ccc(OC(F)F)cc2)c1 149884362 XQRPEGIEXWNFBU-LJQANCHMSA-N 432.402 3.526 0 1 IHAF COc1cccc(-c2cccc([C@@]3(c4ccccc4)N=C(N)N(C4CCOCC4)C3=O)c2)c1 218673140 ZJGDHDGFYURDGA-HHHXNRCGSA-N 441.531 3.942 0 1 IHAF Cc1nn(C2COC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261131676 LHEGCVROQQOOOL-HXUWFJFHSA-N 448.914 3.826 0 1 IHAF O=C(NCc1ccc(-c2cccnc2)cc1)c1nccnc1C(=O)Nc1ccc(F)cc1 299820276 CZFFNHIEEKPKBX-UHFFFAOYSA-N 427.439 3.860 0 1 IHAF COC(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2n1 587032095 RBTOPZFQMMCQSE-JLATVTFTSA-N 429.527 3.871 0 1 IHAF COc1ccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c2n1 587092801 YUBDGTDUARQZSH-UHFFFAOYSA-N 430.427 3.772 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CCC(=O)NCCC(=O)O)(c1cccs1)CC2=O 587495167 PPMFHJVNDOSLGZ-QFIPXVFZSA-N 431.510 3.638 0 1 IHAF COC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515212 RETMFESLLPNUGA-KOSHJBKYSA-N 429.513 3.699 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC 587589279 UJDMAIIKFXAZOP-HNAYVOBHSA-N 439.420 3.525 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587755851 PRUMBAUZOIJBGG-SCLBCKFNSA-N 443.357 3.793 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccncc2)([C@H]2CCCN(C)C2=O)N1 587769196 XZJFLZXRYXUKOX-ZQWRNJAYSA-N 432.337 3.629 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587789580 DYYMJPCOOSNAKT-QKVFXAPYSA-N 428.305 3.841 0 1 IHAF CCOC(=O)[C@H]1CN(C)CC[C@]12c1ccc3c(c1CCN2C(=O)OC(C)(C)C)NCCC3 961750962 QRZOQDZLMJIFJX-NLFFAJNJSA-N 443.588 3.548 0 1 IHAF CCOC(=O)CC[C@]1(c2ccc(OC)c(OC)c2OC)NCCc2ccc(F)c(C)c21 962140954 ADTCNMYWPDSOPP-XMMPIXPASA-N 431.504 3.893 0 1 IHAF COC(=O)c1ccccc1NC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962624899 LJEAEMMHRCGLMU-OWJWWREXSA-N 426.513 3.611 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)[C@H]4C[C@H]5C[C@@]46C[C@@H]56)cn3n2)c(-c2ccc(F)cc2)n1 1772582926 OHSJWPUMSBSYCT-LYQOTYJQSA-N 428.471 3.921 0 1 IHAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@@]2(Cl)[C@@H]31 2356321991 LWVKUHVPOAOGQO-SWIKJCECSA-N 448.943 3.856 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@@H]5CC(=O)O[C@H]5O[C@@H]4C[C@@]32O)C1 2356620107 FQNJVSJEEOTEBM-IALBXCHMSA-N 432.557 3.590 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CC2)C[C@@H](OCc2ccc(CO)cc2)O1 13657024 BYWQTSOBKHONAO-DVECYGJZSA-N 433.508 3.545 0 3 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@H]2CCCC[C@H]2O)c(OC)c1OC 775501 LOZHQHZRZOGOEV-LSDHHAIUSA-N 432.517 3.698 0 1 IHAF CN(C)C/C=C\c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964902 CTZLIARLNXSXGL-ALCCZGGFSA-N 432.517 3.778 0 1 IHAF in-vivo O=C(O)C[C@@H](CNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccccc1 22133884 ZGRDCAZKGCHVAQ-AWEZNQCLSA-N 430.254 3.544 0 1 IHAF O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)c1ccc(C(F)(F)F)cc1 28475318 ZRRKVSYANVATPQ-YEOVQUCXSA-N 428.447 3.854 0 1 IHAF CN1CCC(C(=O)N2Cc3c(n[nH]c3NC(=O)c3ccc4ccccc4c3)C2(C)C)CC1 38655301 ITRNHZPVFGOWGQ-UHFFFAOYSA-N 431.540 3.734 0 1 IHAF Cc1cccc(C(=O)c2cn3ncnc(Nc4cc(C(=O)NC5CC5)ccc4C)c3c2C)n1 38940883 KVFHAVXQLSFJDL-UHFFFAOYSA-N 440.507 3.916 0 1 IHAF O=C1Cc2c(ccc3c2OC[C@H](CNCC[C@@H]2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1 45245558 NPLIFQHCPLOMFR-HOCLYGCPSA-N 435.499 3.726 0 1 IHAF C[C@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 82083000 QLNLSPCGTZXVQC-NSHDSACASA-N 439.415 3.736 0 1 IHAF COc1ccc(-c2nc3c(NCCCNC(=O)C(C)C)c(Br)cnc3[nH]2)cc1 84618020 VLQLXNFFVREKBK-UHFFFAOYSA-N 446.349 3.970 0 1 IHAF CC(C)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(C)C)ccc1-2 96938153 JIOHDXJMKLTBLV-UHFFFAOYSA-N 436.556 3.551 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ncc(F)cc5F)cc4=O)cc31)CNCCC2 115011786 RCNPRIRZXLWEIF-UHFFFAOYSA-N 436.462 3.617 0 1 IHAF NCCn1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1 139667896 HYGQZVUMGVWITD-UHFFFAOYSA-N 443.433 3.507 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)C3CCOCC3)CC2)cn1)N1Cc2ccccc2C1 166816736 DSZQEOLTVPRZLL-UHFFFAOYSA-N 432.524 3.672 0 1 IHAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)n(-c3cccc(F)c3)n2)CN1 169707152 APSFBKCPALUFQY-CYBMUJFWSA-N 432.377 3.772 0 1 IHAF CO[C@H]1CC[C@H](NC(=O)c2n[nH]cc2NC(=O)Cc2c(Cl)cccc2Cl)CC1 299820464 HDOIATBUQVHXDJ-HAQNSBGRSA-N 425.316 3.585 0 1 IHAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938417 VOKWCBKWLOITQH-GFCCVEGCSA-N 441.481 3.657 0 1 IHAF Brc1cnc2c(-c3nc4cccc(I)c4[nH]3)cnn2c1 587009001 QQTXHUHRWYLGBU-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2ccc(Br)cc2)CC(=O)c2cc(C)cc(N)c2O1 587370095 BOHWWZFQZPAUAX-OAQYLSRUSA-N 446.297 3.723 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(OCCN3CCOCC3)c1)CC2=O 587477513 YIENDFMNSXGVAN-HSZRJFAPSA-N 441.524 3.771 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587609843 WGMDWPISPCHKDT-OFNKIYASSA-N 439.489 3.520 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(COc2ccccc2OCC(=O)O)N1 587796528 UBBOVZIQOWOYAX-FKIZINRSSA-N 438.293 3.880 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587840147 JTEBFYBFKORHHJ-BBATYDOGSA-N 427.339 3.757 0 1 IHAF C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2)C1 587877079 ZPKCINNABREZFN-KBPBESRZSA-N 428.489 3.846 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(C(=O)N(C)c3c(Br)cc(C)cc31)N(C)[C@@H](C)C2 962623936 CRUUHMSPQQPPGQ-XMHCIUCPSA-N 445.357 3.871 0 1 IHAF C[C@]1(c2csc(N)n2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448311 NVDQRLRXMVDWPK-SBUREZEXSA-N 432.505 3.622 0 1 IHAF COC(=O)[C@H](NCCN(C)c1nc2ccc(Cl)nc2[nH]1)c1cc(Cl)cc(Cl)c1 1772575535 ZZQAPYUWPAKFQO-OAHLLOKOSA-N 442.734 3.858 0 1 IHAF O=C(O)c1cc(/C=C/c2cn3nc(Cl)cc(N4CCOCC4)c3n2)nc2ccccc12 1772588631 ASGKTQYUUSZIFM-AATRIKPKSA-N 435.871 3.636 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(CF)CCOCC2)c1O 1772625266 FTEMWJAKFXVGRR-CQSZACIVSA-N 446.928 3.568 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32CO)N2C[C@H](C)CC[C@H]12 2356752485 SUXOAOUIWWNLHR-ULSZDHJESA-N 429.645 3.598 0 1 IHAF COc1ccc(C2=NO[C@@H](Cn3nc(C(=O)NCC4CC4)cc3-c3ccccc3)C2)cc1 36384172 APOZXXOHDOVDDH-OAQYLSRUSA-N 430.508 3.892 0 3 IHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N(CC)[C@H]1CCc1ccccc1 61958813 YTMBONVRCPIKAO-QFIPXVFZSA-N 446.544 3.656 0 3 IHAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2CCOCC(C)C)cc1 13746880 KJEOOPRHGXHHML-NKKJXINNSA-N 441.524 3.938 0 1 IHAF C[C@H]1C(=O)N(S(=O)(=O)/C=C/c2ccccc2)[C@H]2CC[C@H](C(=O)OCc3ccccc3)[C@@H]21 27517707 JMQRGAHHLIUVHX-JRQRCKOSSA-N 439.533 3.604 0 1 IHAF CC(C)[C@H](NC(=O)[C@H](C)N)c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 66075469 PHBRQOJJZGXNFW-LPHOPBHVSA-N 436.581 3.901 0 1 IHAF O=C(Nc1cccc(-c2ncnc3nc[nH]c23)c1)c1cccn(-c2ccc(F)cc2)c1=O 95604741 IUTUJHXPWATDBU-UHFFFAOYSA-N 426.411 3.562 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccc(F)c1)CC31CCN(C)CC1 95795916 IGFVCTVMGLHDPQ-HSZRJFAPSA-N 437.559 3.839 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OCCCF)[C@H](c1ccc(I)cc1)C2 100867023 ZGXAYJRDGRNZLT-YYIAUSFCSA-N 431.289 3.760 0 1 IHAF CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1 113201951 CVXWIJMWDFWQAT-UHFFFAOYSA-N 438.535 3.726 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c1 226057991 AGBXAMCFFKILCD-SPEDKVCISA-N 440.507 3.591 0 1 IHAF COC1=C(C(C)C)[C@H]2C/C=C(/C)[C@@H]3O[C@@](C)(O)[C@H]4C(=O)O/C(=C(\C)CC[C@]2(C)OC1=O)[C@H]43 238735134 BDGOANHBKYFDGC-OHCOVCQESA-N 446.540 3.775 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@H](O)c3ccc(Br)cc3)nc2c1 586998238 ZPLOJQJTWLNQFS-CQSZACIVSA-N 440.091 3.956 0 1 IHAF O=S(=O)(c1ccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c2c1)N1CCOCC1 587053033 ZJGCUVNSJPZHGS-UHFFFAOYSA-N 442.928 3.695 0 1 IHAF CCOC(=O)[C@@H]1CN(CC)CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349538 YVQHVAVOZRECTA-LEEZEASISA-N 427.472 3.534 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](c3ccco3)Cc3nc(N)ncc32)N1 587745015 IYGRNCCXUSRDMU-FKQSZABXSA-N 443.320 4.061 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587840393 KTJNNPSTMBYUBZ-BUXKBTBVSA-N 441.366 3.650 0 1 IHAF O=C1c2ccccc2N[C@H]2N1CC[C@@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962959726 PSZNNZHFQLKVKR-GMAHTHKFSA-N 443.469 3.850 0 1 IHAF COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@]12NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963832704 ROJIHOYYRIJYOR-NCDVJINYSA-N 432.520 3.876 0 1 IHAF CN=c1nc(Oc2c(F)c(F)c(F)c(F)c2F)[nH]c(=N[C@H](C)c2cccc(F)c2)[nH]1 1857649301 LKWAPQCNQPKTMK-SSDOTTSWSA-N 429.324 3.557 0 1 IHAF C[C@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2cccnc2)c1C(=O)O 2356309522 NOKBGAXTGJKGRW-HNNXBMFYSA-N 436.468 3.501 0 1 IHAF CCNC(=O)CCCC=CC[C@@H]1[C@H](O)C[C@H](F)[C@@H]1C=C[C@H](O)C1Cc2ccccc2C1 2356711752 VABRORXFVJOSHQ-ABZQKAAASA-N 429.576 3.906 0 1 IHAF C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3cccc(C(N)=O)c3)ccnc2O1 61907231 RVZMISCIKHDRMN-QFIPXVFZSA-N 425.847 3.972 0 3 IHAF COC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)o1 201475939 VNLYVRACJHCUMW-UHFFFAOYSA-N 445.931 3.517 0 3 IHAF CCc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NC(C)C)cc1 3670572 FQRHFQDSASZZFR-HXUWFJFHSA-N 432.318 3.733 0 1 IHAF CN1C(O)=C(C(=O)Nc2ccc(Br)cc2)c2ccc(Cl)cc2S1(=O)=O 13605530 DOEZZUPUTCLJND-UHFFFAOYSA-N 443.706 3.602 0 1 IHAF COc1cc(C[C@@H]2COC[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 14435690 ODMPKURRMRTBTB-HDICACEKSA-N 432.513 3.786 0 1 IHAF biogenic O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1CCCCc1ccccc1 26656995 KVPPVIZXCVWATN-QGZVFWFLSA-N 429.325 3.843 0 1 IHAF CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(F)CC4)ccc31)CN(C1CCCC1)C2 28955268 YLJBAIQQTOWVSQ-UHFFFAOYSA-N 447.576 3.671 0 1 IHAF COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(OC)cc2)oc1C 45353935 GUMFVHFOLWULTF-HXUWFJFHSA-N 433.464 3.654 0 1 IHAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82125560 PVMVGPCJZATHKJ-HNNXBMFYSA-N 438.484 3.579 0 1 IHAF COc1cc2nc(N3CCC[C@H](CO)C3)nc(NCc3c(F)cccc3F)c2cc1OC 82129149 QNJAIVRHGXNPTK-AWEZNQCLSA-N 444.482 3.746 0 1 IHAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2cccc(F)c2)[C@H]1CO 95878465 YAHMYUVSYAOHBK-ATZDWAIDSA-N 434.309 3.994 0 1 IHAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)C)[C@@H](C2)N(C)CC[C@]315 100825040 DGCJDEPVSXDXCG-PEGLJNFGSA-N 427.585 3.547 0 1 IHAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1sccc1Cl 101134626 SRJYNJAMTKSQHM-GFCCVEGCSA-N 433.917 3.712 0 1 IHAF CCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(CC)c2cc(C(F)(F)F)ccc2c1=O 103185723 DPCYDJODMUVUIN-INIZCTEOSA-N 426.435 3.748 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1 116776699 JCHZZFRXFBKQHC-QGZVFWFLSA-N 447.568 3.630 0 1 IHAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1)C(=O)NC 143476549 SUTAPQTUBFQVBA-UHFFFAOYSA-N 437.409 3.570 0 1 IHAF CC(C)(O)C[C@@]1(c2ccccc2)CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 147439182 LCOXQRDZMIPSDL-HNQFRQBRSA-N 440.584 3.608 0 1 IHAF Cc1nc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)c4cc[nH]c4)[C@@H]3C3CCCCC3)cc2)no1 169696616 LMXRRFJERDETGQ-PMACEKPBSA-N 432.480 3.737 0 1 IHAF NC(=O)n1cc(NC(=O)N2[C@H](C(=O)Nc3cccc(Cl)c3)C[C@H]3C[C@H]32)c2ccccc21 205054426 AIORQXWESUEOLO-DPMMWBKBSA-N 437.887 3.855 0 1 IHAF CNC(=O)c1cc(-c2ccnc(C(=O)NCc3cccc(-n4cccn4)c3)c2)ccc1Cl 231225860 JLPIMQVLIVDWEA-UHFFFAOYSA-N 445.910 3.877 0 1 IHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 299883970 SHKPQAVRWIPOTQ-VQIMIIECSA-N 449.555 3.577 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(F)(F)F)cnc4[nH]3)c2)o1 586923845 YHCKCVVJKXKXBT-UHFFFAOYSA-N 437.403 3.563 0 1 IHAF CCOC(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1 587124667 KVYMMEHVHLECFH-UHFFFAOYSA-N 427.404 3.977 0 1 IHAF Brc1cncc2nc(-c3ccc4ncc(I)n4c3)[nH]c12 587186281 GTZZBLOBKXUBLX-UHFFFAOYSA-N 440.042 3.640 0 1 IHAF CCOC(=O)C1C[C@H]2CC3(C[C@@H](C1)N2)Oc1cc(O)ccc1C(=O)[C@@H]3c1ccc(F)cc1 587349436 PSURAEYHVBOBQI-WDXSTWORSA-N 439.483 3.723 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587778269 LZTSIHALYOVGKU-WIUDPPPLSA-N 449.320 3.980 0 1 IHAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587787712 QVWHQMOZESPENH-UHFFFAOYSA-N 426.416 3.989 0 1 IHAF CCN(c1ccc(-c2csc(CC(=O)Nc3ccccc3OC)n2)cc1)S(C)(=O)=O 587923561 WZMLDTRCAJOOPO-UHFFFAOYSA-N 445.566 3.786 0 1 IHAF C[C@]1(O)CCN(C(=O)c2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356462713 BTXYRTCJOTWTPT-FXSPECFOSA-N 432.495 3.963 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 2356482503 NNPPTPHVNWYNAJ-ULYCKOAPSA-N 448.644 3.880 0 1 IHAF CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cccnc4)o3)C[C@@H]2C(C)C)CC1 2356487269 VHTIRHSNKMDBHN-RJGXRXQPSA-N 437.588 3.693 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](O)C[C@]2(C)C(C)=CCC[C@@H]21 2356734946 LLGRHTFEBLFXIE-UPDLAZJFSA-N 436.589 3.950 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N(C)Cc1ccccc1)[C@@H](c1cccnc1)N(C)C2=O 4733300 ACJUMISZHGMFOV-DNQXCXABSA-N 445.519 3.668 0 3 IHAF C[C@@H]1[C@H](CCC(C)(C)O)O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 263590665 GLFCGZPFUUQBJC-YLLGUCPDSA-N 448.644 3.721 0 3 IHAF N=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 13816154 UDRSKXKDDPXGOH-LJQANCHMSA-N 441.377 3.836 0 1 IHAF CCCN1CC(=O)N2[C@@H](c3ccc(OCC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16032653 SOZPWJVLFFYVJS-NLFFAJNJSA-N 447.535 3.670 0 1 IHAF biogenic CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(=N)N)cc2)nc(N)n1 26385177 BLDGCKHLVAORGY-UHFFFAOYSA-N 427.306 3.915 0 1 IHAF N=C(c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1 28235011 JLIOHWNTJTXGTP-UHFFFAOYSA-N 447.449 3.767 0 1 IHAF Cc1ccc(OCCCNC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1C 28525280 BEDSVMMRGDTSTP-DHIUTWEWSA-N 432.520 3.958 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)CCCc2ccccc21 29406932 WAEWDKLOGBNWCF-HXUWFJFHSA-N 447.535 3.978 0 1 IHAF COC(=O)c1cc(-c2ccccn2)nc(-c2cc(C(=O)OC)cc(-c3ccccn3)n2)c1 35654149 UORPCIFSGIVUGT-UHFFFAOYSA-N 426.432 3.841 0 1 IHAF CN(C)C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3N(C)C)n2)c1 40835683 HDYKBDDVLBBJFO-IAGOWNOFSA-N 436.482 3.835 0 1 IHAF O=C(CN1CCCCC1)Nc1ccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)cc1 45322837 MIKPGJHYRRBNLX-JOCHJYFZSA-N 446.555 3.790 0 1 IHAF Cn1cccc1CCCNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1 103218420 YINJPFCODKLEMT-UHFFFAOYSA-N 438.475 3.949 0 1 IHAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)n2)c1 118591484 XGAAYWRXILMTMK-UHFFFAOYSA-N 443.429 3.866 0 1 IHAF O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)N1CCN2CCCC[C@H]2C1 169339422 XVZNZRQKXRZWCK-ZDUSSCGKSA-N 440.384 3.879 0 1 IHAF COC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586946949 WJZOJQXFNRVBEB-UHFFFAOYSA-N 433.536 3.618 0 1 IHAF CC/C=C(/NOCC)[C@@H]1C(=O)C[C@H](C[C@@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587563341 RIKKGYDRJSIXAT-XUTNWYEYSA-N 446.573 3.943 0 1 IHAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589879 YHWORXXAZWMJLU-NFBKMPQASA-N 439.427 3.893 0 1 IHAF COC(=O)[C@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587590573 SRAQDGWGNOLJCK-SQJMNOBHSA-N 445.427 3.912 0 1 IHAF COC(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587798823 ZNBBHWRTYQYKGY-BIBXISHDSA-N 438.293 3.772 0 1 IHAF COc1ccc([C@@H]2CC(=O)C[C@]3(C2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc23)cc1 962646089 WEHSUDVUOJSWFA-PDXHDDNESA-N 449.425 3.925 0 1 IHAF CCn1ncc(Br)c1[C@@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962662713 IYZFUMDBUJNMRO-NHCUHLMSSA-N 443.345 3.576 0 1 IHAF COc1cc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2cn1 1857599498 LPGVSKFBSDXBJP-UHFFFAOYSA-N 432.402 3.952 0 1 IHAF CC1=C[C@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356320840 QVTCFMYLOUITJV-XJUOHMSHSA-N 429.580 3.574 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(CO)[C@@H]1[C@@H]2C 2356676235 QMXUWDAZIDQJJL-JMKJHTKESA-N 448.644 3.737 0 1 IHAF CN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4cccc(CO)c4)ccc32)cc1 205221204 NKKUWLUPPTZALI-UHFFFAOYSA-N 430.504 3.611 0 3 IHAF CN(C)C(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(Br)ccc1F 770068 PCIZLGJFKHFPHW-HKUYNNGSSA-N 434.309 3.834 0 1 IHAF COc1cc([C@H]2Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3O[C@@H]2CO)ccc1O 5833587 FECLWLKPCOCFKF-FYYLOGMGSA-N 448.427 3.753 0 1 IHAF biogenic COc1cccc2c1[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CC2 13807854 AUTDQXWEIXAWCN-FUHWJXTLSA-N 447.560 3.575 0 1 IHAF CC(C)=CCc1c(O)ccc([C@@]2(O)COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O 14641714 MXPGJAQAKIJGNA-VWLOTQADSA-N 440.492 3.989 0 1 IHAF biogenic C[C@H]1CN(c2ccccc2)CCN1Cc1nc(N2CCOCC2)c2ccc(Cl)cc2n1 20775956 YUZCEWYVTTXBQU-SFHVURJKSA-N 437.975 3.831 0 1 IHAF CN(C(=O)CCCCCCOc1ccc2c(c1)CN1CC(=O)N=C1N2)C1CCCCC1 26939557 HLVYVQRDFVLTGJ-UHFFFAOYSA-N 426.561 3.931 0 1 IHAF C[C@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)N1Cc1ccccc1 28530283 SXCHLPYUCIEXAY-GWPVHXRBSA-N 428.532 3.730 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)ccc1F 36088266 LNPVVDKIXXYELR-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF CCCOc1cccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(=O)(=O)O)cc2)c1 40866521 LCVHMLWCRKMTRB-LJQANCHMSA-N 428.443 3.857 0 1 IHAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccccc5)cc43)cc2)CC1 45498361 ZWIUBGVHIYOLTM-BWAHOGKJSA-N 438.531 3.828 0 1 IHAF CS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1 66102141 QAJWJDHDAREANU-JOCHJYFZSA-N 427.909 3.593 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1ccc(C(F)(F)F)cc1 72134065 NRYGRYMEQIJPJP-HNNXBMFYSA-N 446.473 3.804 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)NCc2ccco2)C(C)C)cs1 82070065 KEYKVFOAACTFOX-LJQANCHMSA-N 427.526 3.873 0 1 IHAF CO[C@@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CCCCF)[C@H]2O5 100660152 ITTWYDBAQLVMMH-NUZWPQDXSA-N 445.575 3.727 0 1 IHAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3ccco3)CC2)C1 103230954 IROZYWLBPKVLBJ-UHFFFAOYSA-N 437.418 3.838 0 1 IHAF CC[C@@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142170492 IKXMAUKEIFUWPS-VBUUVFHZSA-N 425.573 3.758 0 1 IHAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(OC)cc3)ccc2[nH]1 145447095 BIWSAOSOLYQECL-XMMPIXPASA-N 444.447 3.604 0 1 IHAF Cn1c(=O)n(-c2ccc(N3CCOCC3)cc2)c2c3cc(-c4ccncc4)ccc3ncc21 169354045 CTIBFDALUXHGTI-UHFFFAOYSA-N 437.503 3.776 0 1 IHAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OC[C@H]3NC(=O)C2(N)CC2)no1 169697155 NELJVFSIQMBCNA-MRXNPFEDSA-N 428.851 3.546 0 1 IHAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2n1C 201166073 XYUPUAMHUFESKM-RUZDIDTESA-N 442.475 3.601 0 1 IHAF COc1cc(C#N)ccc1N1C[C@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 205726218 TYWNGSSFIGWHOV-ZDUSSCGKSA-N 442.522 3.743 0 1 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299882771 QHVAYXAYTVTECS-NYSBEXSLSA-N 433.911 3.524 0 1 IHAF O=C1CSC[C@H](c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)N1 587043389 LBDWJZRJEIZEOG-CQSZACIVSA-N 438.406 3.877 0 1 IHAF CCCCc1c(CC(=O)N[C@@H]2CCOC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587104252 PBZUOKQHAJIZTK-HXUWFJFHSA-N 428.488 3.763 0 1 IHAF CCOC(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587118883 QTROZPWZSGVBIK-UHFFFAOYSA-N 431.212 3.960 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587121013 NOAVIBYIHMUDFS-UHFFFAOYSA-N 431.205 3.689 0 1 IHAF CC(C)[C@@H](c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1)N(C)C 587198278 DIAPETBDZMMTFJ-DEOSSOPVSA-N 448.615 3.821 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCOC[C@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587439030 SQWCTKLGEUTXGA-LZDTVADOSA-N 429.513 3.617 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@@]1(C)C(=O)OCC 587473910 AESQBFRMUKTKAX-ZEQRLZLVSA-N 447.528 3.869 0 1 IHAF COc1ccc([C@]2(CCn3cncn3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587581104 KATHRMBMKFZYKX-DHLKQENFSA-N 443.459 3.940 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587589857 AWWWHMFGYNNQAA-ATIYNZHBSA-N 446.455 3.998 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778611 NJGQWOFGJYSVAG-LADRHHBVSA-N 445.288 3.926 0 1 IHAF COc1ccc(/C=C/C(=O)NCCN=c2c3c([nH]c4ccccc24)CCCC3)cc1OC 653707701 HCFKBWAYUYFTIL-WYMLVPIESA-N 431.536 3.794 0 1 IHAF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)C(=O)C[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 685935461 ZFTUVYVXVWUVOQ-LRQQJGBDSA-N 432.557 3.888 0 1 IHAF biogenic,in-vitro O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(N1)C(=O)Nc1c(F)ccc(Cl)c12 963183044 SDCPHLVJXXIJBK-BMLIUANNSA-N 449.187 3.946 0 1 IHAF COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(Cc3ccccc3OC)C2=O)cc1 1772635360 KPLMJDYWCOGVBO-UHFFFAOYSA-N 431.492 3.523 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@@H](C[C@@H]1C=CN(Cc3ccccc3C)C=C1C(N)=O)C2 1772647329 ZPTWYAMVKNUYLG-PXNSSMCTSA-N 432.520 3.772 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(OC(=O)c2ccccc2)[C@H]1O)[C@H]1[C@H](C[C@H]3C)C1(C)C 2356532507 YYWZIOLTFTXVDF-WSLYJENFSA-N 436.548 3.708 0 1 IHAF COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1 8584104 XPEYGMCYECRCEX-HXUWFJFHSA-N 425.460 3.889 0 3 IHAF COc1ccc(Cc2noc(CN3CCN(Cc4cccc(Cl)c4)CC3)n2)cc1OC 19744968 FWPHVQCNJKFGMY-UHFFFAOYSA-N 442.947 3.649 0 3 IHAF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cccc3ccccc23)C1 4051770 DOYYQVYXABUFLP-OPHFCASCSA-N 427.504 3.669 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 4533614 CJXXTPKIJIJWRG-UYAOXDASSA-N 427.570 3.520 0 1 IHAF CC(=O)OCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 14974496 XDOQNCRRKOFTCA-UHFFFAOYSA-N 434.934 3.776 0 1 IHAF C[C@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@@H](C)N1 29124777 SRHBHJZOQDZOTG-IYBDPMFKSA-N 428.583 3.798 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@H]2O 40862030 KYGXFLIBLYFPAZ-APTRMMRNSA-N 440.492 3.878 0 1 IHAF biogenic C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)c1ccc(Cl)cc1 72136918 XYFYPTXOUKXAET-AWEZNQCLSA-N 430.911 3.578 0 1 IHAF COc1ccc(CNc2nc(N3CCSCC3)nc3cc(OC)c(OC)cc23)cc1 82136484 TWCNTYBOHPFDAJ-UHFFFAOYSA-N 426.542 3.821 0 1 IHAF O=C1CCCN1CCCn1c(-c2ccoc2)nc2c(NCc3ccc(F)cc3)ncnc21 82185557 FWEYDKQGZAXHPL-UHFFFAOYSA-N 434.475 3.850 0 1 IHAF Cc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC2CC2)O3)cc1 95871763 JGVRAFJJGXRMJW-YDIMBITNSA-N 437.584 3.619 0 1 IHAF CC(=O)O[C@@H]1C[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]12O 96926966 NKANCEACKQLYCR-AHBNOPRMSA-N 444.568 3.784 0 1 IHAF O=c1c(-c2nnc(-c3ccccc3)o2)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 103289859 JWHXGLZTHYVSPE-UHFFFAOYSA-N 431.471 3.602 0 1 IHAF O=C(NCCc1ccc(Cl)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCc1ccccn1)C21CC1 168530970 YTMLPIOLPSVXOM-WBADGQHESA-N 449.982 3.581 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OC[C@H]2CCCC(F)(F)C2)cc1F 225251360 HZPTXOVNLRTYFX-ZDUSSCGKSA-N 446.491 3.588 0 1 IHAF O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc3ccc(CCO)cc3[nH]2)CC1 586955521 ZPTYEXCUNYFYEA-UHFFFAOYSA-N 435.549 3.819 0 1 IHAF O=S(=O)(Nc1ccccc1F)c1cccc(-c2nc3nc(Br)c[nH]c-3n2)c1 587153773 CRGVCQJOXSFLHY-UHFFFAOYSA-N 448.277 3.674 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](N=O)C2 587569198 FUQBWWAYECVHDT-IMSXRSKXSA-N 433.416 3.958 0 1 IHAF O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)n1ncc2ccc(Cl)cc2c1=O 587655158 UMOZSEYAGCSVNI-UHFFFAOYSA-N 445.909 3.601 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587845376 DXSLRVYVDXSJSS-XTZNXHDOSA-N 426.307 3.560 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Oc1ccc2c(c1)OCO2 587868100 UNXNJYGVZVSGAX-NSHDSACASA-N 435.358 3.809 0 1 IHAF CCOC(=O)[C@@H]1C[C@H](C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962921552 OKONDJHAUSOZQD-AQQFYYQISA-N 439.508 3.978 0 1 IHAF COC(=O)c1ccc([C@]2(c3ccc(OC)nc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963611895 RBXPRXJKLYTHRZ-YHAMSUFESA-N 448.519 3.720 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)C[C@H]1c1cccs1 1772575230 NIESQQKYNXGNFU-SFHVURJKSA-N 439.002 3.616 0 1 IHAF C[C@H](NC(=O)CC(N)=O)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](F)C2)cc1 1772614937 FIFQOXLINCTXDE-HJPURHCSSA-N 439.531 3.554 0 1 IHAF COc1ccc(NC(=O)C2CCN(c3ncccc3-c3cnn(C)c3)CC2)cc1Cl 1857576193 YKBMHDPUTLWKPT-UHFFFAOYSA-N 425.920 3.999 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNCc4cccc(OC)c4)O3)no2)cc1 2356287532 LDTGJJSJEBEJEP-ARNLJNQMSA-N 438.524 3.600 0 1 IHAF CC(C)CCN[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288792 LBFZXJOVGHKHTR-MHTWAQMVSA-N 437.506 3.699 0 1 IHAF C[C@@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)Cc1ccc(Cl)cc1Cl 61925542 WNWCIPRFGAZPKD-NRFANRHFSA-N 435.307 3.572 0 3 IHAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(F)cc1Cl 774901 PTKYQERRTIURTB-LLVKDONJSA-N 425.243 3.538 0 1 IHAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)(C)CO)c(OC)c1 776999 RNRFICWTDOBEBY-UHFFFAOYSA-N 428.460 3.913 0 1 IHAF CCNC[C@@H]1CCN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 27525996 ZDFSSWPEXPETIR-JTQLQIEISA-N 442.318 3.916 0 1 IHAF C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 38254261 BPFTXGAARBAJDP-QFIPXVFZSA-N 442.408 3.911 0 1 IHAF c1ccc2c(c1)OCCc1c-2n(CCc2nnnn2CCN2CCCC2)c2ccccc12 40411890 CTVCDTUHIYCSSM-UHFFFAOYSA-N 428.540 3.568 0 1 IHAF CCOC(=O)N1CC=C(c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)CC1 40849183 WNIMAYPRAZZJRG-UHFFFAOYSA-N 443.447 3.540 0 1 IHAF CCc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCNCC1 58603547 ZRLDVPPTOLKVQZ-UHFFFAOYSA-N 438.391 3.976 0 1 IHAF C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(C(=O)NCc1ccco1)CC3 66166327 MDGLQUOPOHXFPP-QGZVFWFLSA-N 433.508 3.983 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)cc1 95875242 BFAJUVPOTUOYBT-UBFVSLLYSA-N 437.584 3.705 0 1 IHAF Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c2c1 113506121 UPHZYLHTKYNCFG-UHFFFAOYSA-N 428.420 3.576 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(OCC2CCC3(CCC3)CC2)cc1F 216199366 UAXPEPUULZECLU-UHFFFAOYSA-N 432.945 3.755 0 1 IHAF NC1=N[C@](CF)(c2cc(-c3cncc(-c4nnco4)c3)ccc2F)C[C@@H](C(F)(F)F)O1 223561895 YYGUFYAAYKWHBT-MAUKXSAKSA-N 439.344 3.768 0 1 IHAF COC(=O)CCC(=O)OC/C=C(\C)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C 238752917 GVSSYXYWYPFQFO-CTWIFSBJSA-N 436.589 3.951 0 1 IHAF O=S(=O)(c1ccc2nc(CCCCCCCCCCCO)[nH]c2c1)N1CCOCC1 586895304 WLWLCLITMRGKMI-UHFFFAOYSA-N 437.606 3.630 0 1 IHAF COc1cc(/C=C/c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)ccc1Br 586977397 NBZHLGIUEZMGJB-CSKARUKUSA-N 436.331 3.755 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(COc3ccccc3C3SCCS3)[nH]c12 587044183 REXPINGHSGUMIX-UHFFFAOYSA-N 435.596 3.871 0 1 IHAF CCCc1nc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)nn1-c1ccccc1F 587156308 KVBUPNIFRBPKEH-UHFFFAOYSA-N 444.474 3.962 0 1 IHAF FC(F)(F)C(F)(F)c1cc2nc(-c3nccnc3I)[nH]c2cn1 587186727 QLEZQRRWKBSKPS-UHFFFAOYSA-N 441.101 3.674 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CCS(=O)(=O)c1ccc(F)cc12 587567266 CPNIOXSBOZIHDQ-KNQAVFIVSA-N 426.421 3.566 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587740937 ZBDWVMQQVDVGDS-MGNBDDOMSA-N 428.298 3.683 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)N[C@H](C)Cc1cc(Br)c(F)cc13 587792935 ITMSEBHHTOFTOM-IQUMBHGVSA-N 439.369 3.659 0 1 IHAF COc1ccc(-c2n[nH]cc2[C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962672124 SQFOLCZUOBVTIU-DHLKQENFSA-N 428.492 3.822 0 1 IHAF COc1cccc(C2=C[C@@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)c3cc(O)ccc3O2)c1 962924698 UQTCDZRVWBUIGT-OFVILXPXSA-N 433.435 3.816 0 1 IHAF COc1ccc([C@@H](O)[C@@]2(c3ccc(OC)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929164 HBAVTWHBFPRFLN-VPUSJEBWSA-N 446.547 3.529 0 1 IHAF N=c1[nH][nH]c(=NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)[nH]1 1857597564 CZTIBSXUJNLGPH-UHFFFAOYSA-N 428.212 3.825 0 1 IHAF O=C1[C@@H]2NN=C(c3ccc(Cl)cc3)[C@H]2[C@@H](c2cccc(F)c2)N1CCc1cccnc1 1857610399 ZHRVMPSFSRZSAZ-YMPZKCBVSA-N 434.902 3.992 0 1 IHAF CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(OC(F)(F)F)cc4)c(C)nc23)C1 1911572510 YYWLUWNEFUZAMV-MRXNPFEDSA-N 433.434 3.627 0 1 IHAF C[C@H]([C@@H]1CC[C@H](CO)CN1)[C@]1(C)C2=CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]2C[C@@H]1O 2356404174 GCDHTUKGDAYFNZ-MRMDKTRJSA-N 429.645 3.814 0 1 IHAF CC1(C)C[C@@H]2[C@H](C=C3COC(=O)[C@]34C[C@]24C)[C@@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl 2356625244 FMQSLRCMVAPXEW-FCOYEJCNSA-N 436.719 3.534 0 1 IHAF COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(F)cc3)cc2c1 8584103 XPEYGMCYECRCEX-FQEVSTJZSA-N 425.460 3.889 0 3 IHAF CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 8677110 RKVRCBXXSAYIQJ-HXUWFJFHSA-N 437.569 3.930 0 3 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCCOC)c1 4153370 JKULQOCPJKRUDP-GGAORHGYSA-N 426.513 3.729 0 1 IHAF O=C(c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2)N1CCC(O)CC1 5071187 ONFVDGBAUBMVGA-IRLDBZIGSA-N 428.573 3.579 0 1 IHAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1 9406777 PASPUVZOLRFBAG-AEFFLSMTSA-N 440.569 3.545 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 13739893 LLYKFTJDMLXUDK-KYJCGIAXSA-N 433.548 3.542 0 1 IHAF O=C1CCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26382597 GUAKGWYDXPBRKT-UPVQGACJSA-N 425.523 3.782 0 1 IHAF COC(=O)CN1C(=O)C2(CCN(c3ccc4c5c(cccc35)CC4)CC2)c2ccccc21 28528367 WKJSHBYKAXVOOR-UHFFFAOYSA-N 426.516 3.996 0 1 IHAF COc1ccc2c(c1)CC[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 34800972 SMGPPOYWLBSXLR-OXQOHEQNSA-N 447.560 3.575 0 1 IHAF CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN)cccn12 40943620 FYBDDPXJXCYJEM-UHFFFAOYSA-N 441.963 3.743 0 1 IHAF COc1ccc(CN(Cc2ccccc2C#N)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 59085194 GNZIWCRKUJRAHU-UHFFFAOYSA-N 436.489 3.656 0 1 IHAF CCN(C)C(=O)c1ccc([C@H](c2cccnc2)N2CCN(Cc3cscn3)CC2)cc1 73164548 DUTWTXOACRXDLB-HSZRJFAPSA-N 435.597 3.537 0 1 IHAF COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1F 96283750 HCMGOMCPWNDASB-UHFFFAOYSA-N 436.189 3.654 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)C[C@@H]3N4)cc2)cc1 100101756 YEQKXPCZYXURIU-UFOJEMMLSA-N 439.559 3.564 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2[C@@H]1Cc1ccccc1 142566406 WPZBXZGOUNJUGW-LOSJGSFVSA-N 436.577 3.644 0 1 IHAF CN(Cc1ccc(Cl)c(Cl)c1)[C@H]1CCN(c2ccc(C(N)=O)c3ncncc23)C1 147630884 CGOZFXOCALCDCR-AWEZNQCLSA-N 430.339 3.746 0 1 IHAF O=C1c2[nH]ncc2[C@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1C1CC1 169335756 XBZGUMRHZRKIKL-DLBZAZTESA-N 425.432 3.545 0 1 IHAF COc1cc(-c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)ccn1 204763929 WFBXXYNYLVBTDR-UHFFFAOYSA-N 425.452 3.546 0 1 IHAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CCN4CCOCC4)CC3)cc12 217698775 DCGPJAOHTGLEOK-UHFFFAOYSA-N 438.547 3.889 0 1 IHAF CS(=O)(=O)c1ccc(-c2ccc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)c(F)c1 222346663 IBHWJOWTGROPBE-UHFFFAOYSA-N 435.480 3.725 0 1 IHAF Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659985 LLYKFTJDMLXUDK-VKCYZVJYSA-N 433.548 3.542 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1 261129237 KTNMZBJTQYHJJS-UHFFFAOYSA-N 444.509 3.852 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N[C@H]1CCCCNC1=O 299880420 MGAVNHXPIKKIOW-FDFHNCONSA-N 429.561 3.884 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3)c1ccc(Br)cc1 586984636 HZRUUVZRLWNOMG-INIZCTEOSA-N 427.302 3.630 0 1 IHAF Nc1ccnc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc12 587088160 JRXZMEFZJJJVIS-RXLCVDQRSA-N 445.354 3.942 0 1 IHAF CC(C)(C)OC(=O)N1CCOC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347949 VVOLNICZNXCXBO-HYBUGGRVSA-N 443.471 3.896 0 1 IHAF CCOC(=O)c1ccc(NC(=O)N2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)cc1 587396205 QJEGQTKFVUTBGW-UHFFFAOYSA-N 437.496 3.786 0 1 IHAF COC(=O)[C@@]1(c2c[nH]c3ccc(OC)cc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590562 SRAQDGWGNOLJCK-BWKNWUBXSA-N 445.427 3.912 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cn(Cc3ccccc3)nn2)N1 962921948 PLIDGNJYOYQBBS-LADGPHEKSA-N 442.475 3.513 0 1 IHAF CCOC(=O)c1nn(-c2ccccc2)c(C)c1[C@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033204 QIHSFFGGNUFADT-WGDIFIGCSA-N 444.535 3.674 0 1 IHAF C[C@H]1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(=O)(=O)N1C[C@]1(C)COC(=O)N1 1772656271 OZEBOPTWTROCBM-LAJNKCICSA-N 429.473 3.538 0 1 IHAF C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1857576577 GDEGCDNKUPZFPG-GMDIHVIGSA-N 447.660 3.643 0 1 IHAF C[C@H]1C(=O)[C@@H](C(N)=O)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12 1911582275 SEYRQYKJFNRFTR-SNUCTEJJSA-N 426.520 3.736 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61905840 XHHWMEDBHOXESJ-FQEVSTJZSA-N 431.492 3.559 0 3 IHAF O=C(NCc1ccccc1)[C@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cnccn1 169304243 ACPJGYUBUOHDFS-RUZDIDTESA-N 447.498 3.943 0 3 IHAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776789 WCQLASMFKOLNCY-AZUAARDMSA-N 445.629 3.900 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCC(C)(C)CO)c1 4154307 HIZYRBGQSNPBGQ-FYYLOGMGSA-N 440.540 3.711 0 1 IHAF COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N21 15955668 WWFBZEVRTRVXLX-PXDATVDWSA-N 441.487 3.655 0 1 IHAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2cccs2)c1=O 25407891 USHXFKFUIPLJOD-MSOLQXFVSA-N 435.549 3.547 0 1 IHAF biogenic C[C@H](CCc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 26982143 HPHCNCWHKYFUKD-IERDGZPVSA-N 442.556 3.541 0 1 IHAF CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccccc3)C2)cc(-c2nnnn2C)c1 28338196 DWHXAJPDUCUCKY-NRFANRHFSA-N 447.587 3.516 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OCCCCN(C)C)C(C)C)cs1 82070405 LKVXMZVZHQCVCO-HXUWFJFHSA-N 447.601 3.848 0 1 IHAF CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403192 WBUYZLAIVPLMAB-RPVQJOFSSA-N 442.494 3.998 0 1 IHAF Cn1ccnc1[C@H](c1ccccc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 219314744 KJSXJENPHOQCGX-QFIPXVFZSA-N 443.530 3.510 0 1 IHAF COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(F)nc1 261146268 NXWMTUVFGFPHPU-INIZCTEOSA-N 429.835 3.891 0 1 IHAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccc(CO)cc3)nn2)c1CC=C(C)C 299828565 NVWOXQMXCMLYIR-JYRVWZFOSA-N 449.507 3.954 0 1 IHAF CCOP(=O)(OCC)[C@@H]1C[C@@H](CN2C(=O)c3cccc4cccc(c34)C2=O)ON1C 473135639 QNNZWDYIGHBMGS-MAUKXSAKSA-N 432.413 3.664 0 1 IHAF O=S(=O)(c1cc(-c2nc3ccnc(O)c3[nH]2)ccc1Cl)N1CCc2ccccc21 586956502 MFYVLEIEUVBBFI-UHFFFAOYSA-N 426.885 3.735 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2cc3c(cc2[nH]1)OCCCO3 586979908 GCIBTXAUWDRWFO-UHFFFAOYSA-N 433.258 3.887 0 1 IHAF Nc1ncc(Cl)nc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587086054 DATNKUNKIKDGAG-UHFFFAOYSA-N 435.296 3.710 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cncc(Br)c2[nH]1 587184186 PNNWQCCAQHOMEJ-NSHDSACASA-N 443.086 3.568 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587571 NGSHNMRUYIXNSE-NLFFAJNJSA-N 444.443 3.769 0 1 IHAF Cc1c(Br)c(C(F)(F)F)nn1CC(=O)n1ncc2ccc(Cl)cc2c1=O 587651243 FNKIWEIMIDNLHV-UHFFFAOYSA-N 449.614 3.677 0 1 IHAF Cc1cc2c(cc1O)[C@@](C)(c1cccc(NC(=O)OCC(F)(F)F)c1)N[C@H](C(=O)O)C2 963493117 VSFIBZYHWSMQQF-OXJNMPFZSA-N 438.402 3.674 0 1 IHAF NCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1 1857571342 RCQPXAQRKVXYQC-UHFFFAOYSA-N 443.459 3.522 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2 1857576409 CVVAZVMOWIGVBE-UHFFFAOYSA-N 430.599 3.544 0 1 IHAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5ccncc5)o4)c(O)c3c2)cc1 1857582723 VJVKORVZUPZLOG-UHFFFAOYSA-N 445.460 3.518 0 1 IHAF CC1=CO[C@H](c2ccc(=N)[nH]c2)CN1C[C@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1 1857596231 BGSPUEOKDURDLR-LLBVYWAGSA-N 431.540 3.666 0 1 IHAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cc1ccc(C)c(F)c1 1857601687 FWOBQICTRKMILB-UHFFFAOYSA-N 445.498 3.959 0 1 IHAF C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1 1857611420 BFVJWOMAZHKZRD-UHFFFAOYSA-N 430.512 3.793 0 1 IHAF CC1=CCC[C@H](C)[C@H](O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C[C@@H](C)Cc2cc(O)cc(c2)NC1=O 2356341157 HPTSDSLSOBEPPP-LRQQHRQASA-N 445.600 3.941 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 2356574764 MHNJMWLWHYJLNF-PXTSPBSKSA-N 446.628 3.656 0 1 IHAF C[C@@H](CO)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C 2356628999 OFTLXVIEADPQSP-LFUUIAPQSA-N 444.612 3.898 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CN(CC4CC4)CC4CC4)O3)no2)cc1 2356658322 NVTXQIANOLVGTQ-ARNLJNQMSA-N 426.557 3.923 0 1 IHAF COc1cccc2c1Oc1ncccc1N(C(=O)CCC(=O)NCc1ccc(F)cc1)C2 15936524 VKHNMFJNWLZTPZ-UHFFFAOYSA-N 435.455 3.965 0 3 IHAF CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(Cl)cc2Cl)CC1 149437064 WKGQAVHYVHTCRH-UHFFFAOYSA-N 430.332 3.695 0 3 IHAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4208553 UEVKLXWMXDDIGG-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CC=C(c2ccccc2)CC1 9831216 RQGTXZAVGAYPCJ-JOCHJYFZSA-N 447.560 3.704 0 1 IHAF COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl 13762144 MTVAVVIWMMYFTG-UHFFFAOYSA-N 431.823 3.868 0 1 IHAF O=C(c1ccc(F)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1 13782335 RGEBYWBBEQTXJC-UHFFFAOYSA-N 427.911 3.702 0 1 IHAF O=C1NCCN1CCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667578 SUHGCSTVQXPTOC-FYYLOGMGSA-N 442.966 3.699 0 1 IHAF COc1ccc(Oc2nc(NC[C@@H]3CCCO3)nc(N3CCc4ccccc4C3)n2)cc1 82066664 LGKGWARLZVAZSG-NRFANRHFSA-N 433.512 3.826 0 1 IHAF CC(=O)c1cccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2C2CCCC2)c1 82191307 IHBPPWHMJOLIBX-AWEZNQCLSA-N 433.512 3.701 0 1 IHAF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nnc(-c4ccncc4)o3)cc2)S1 84713560 CDQITBARTLUYTF-PTNGSMBKSA-N 426.479 3.627 0 1 IHAF C1=C/COCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 95575756 AXXRIEDSBPYONW-OWOJBTEDSA-N 443.551 3.900 0 1 IHAF O=C1N[C@@H](c2ccccc2)COCc2cnnn2CC[C@H]1Cc1ccc(C(F)(F)F)cc1 95661625 MQMZEWJVMVPOQN-GHTZIAJQSA-N 444.457 3.934 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C1 95795400 DSZQZOFAUISKMN-FIXSFTCYSA-N 435.499 3.596 0 1 IHAF CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4)oc23)[C@H](O)C1 141092047 DVFJGRYENKMQBH-SUMWQHHRSA-N 435.398 3.670 0 1 IHAF CCCCN1CCN(C(=S)SCSC(=S)N2CCN(CCCC)CC2)CC1 212338684 ACUZKRBTFSVKSF-UHFFFAOYSA-N 448.793 3.816 0 1 IHAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586959950 UEXKZXAYASJCHU-OAHLLOKOSA-N 435.811 3.584 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CO)cc3[nH]2)C[C@@H](C)O1 586967989 IKNOFTURSXZRRN-GASCZTMLSA-N 435.553 3.904 0 1 IHAF CCOc1cc2oc(=O)c(-c3nc4cnc(C(=O)OC)cc4[nH]3)cc2cc1Br 586999505 DGUQSIRMBPXRDM-UHFFFAOYSA-N 444.241 3.679 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCC(NC(=O)OC(C)(C)C)(C(=O)O)CC1)CC2=O 587470460 NTYMSQYWURWGEN-UHFFFAOYSA-N 433.501 3.971 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C 587488587 QHDWJPSZYKWDBZ-LGIZFMHMSA-N 445.512 3.620 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(C(O)(O)C(F)(F)F)=COc1ccccc12 587497019 DOQJVYXRZIVRAN-OAQYLSRUSA-N 432.394 3.946 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(N)=O)(c2ccc(Br)cc2)N1 587684975 WYPOWIUOAKOADD-XYZCENFISA-N 442.126 3.614 0 1 IHAF COc1cc(C)ccc1S(=O)(=O)Nc1ccc(N2CC[C@@H](C(=O)O)C2)c2ccccc12 653822804 FHDBXLLVSHCICZ-MRXNPFEDSA-N 440.521 3.869 0 1 IHAF NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCC[C@H]1C2 653895462 VJTGPVBZBWOCRZ-ZDUSSCGKSA-N 439.874 3.583 0 1 IHAF COC(=O)[C@@H]1[C@H](C)CC[C@]12c1cc(C(C)=O)ccc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 962634366 VKBQRXBJZGMMDO-GWNMZUACSA-N 445.512 3.550 0 1 IHAF COC(=O)[C@H](n1cccc1[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)C(C)(C)C 962676247 YFBREUKIXUVVDW-YZIHRLCOSA-N 449.551 3.985 0 1 IHAF O=C(O)c1cccc2c1CCN[C@@]21C=C(CO)OC=C1OCc1cccc(C(F)(F)F)c1 963118300 BLBGIWZGSUSYLQ-QFIPXVFZSA-N 447.409 3.709 0 1 IHAF C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(Oc4ccccc4)cc3)n2)C1 1857765663 JBXARHHICSUOJG-SFHVURJKSA-N 443.507 3.597 0 1 IHAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCCN2CCCC2)[C@H]1c1c[nH]c2ccccc12 4111008 IVLCNRIGUAXUJN-DNQXCXABSA-N 430.552 3.681 0 3 IHAF CCOC(=O)Cc1nc2nc(N(Cc3ccccc3)Cc3ccccc3)ccc2[nH]c1=O 766720 XRYIHKQXPZMMHR-UHFFFAOYSA-N 428.492 3.631 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)c1 772479 ZEYAGDBXDDJDJM-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccco1 791222 VXBJQRITRYQUSQ-YADHBBJMSA-N 442.531 3.958 0 1 IHAF CC[C@H]1CCCCN1c1ccc2[nH]c(=O)c(CCCNC(=O)OCc3ccccc3)nc2n1 4048744 SZLJVOCBMATTGB-IBGZPJMESA-N 449.555 3.946 0 1 IHAF C=CC(C)(C)c1[nH]c2c3c(ccc2c1C[C@H]1NC(=O)[C@H]2CCCN2C1=O)OC(C)(C)C=C3 31169897 FQFSPHHVEQZCED-RTBURBONSA-N 433.552 3.848 0 1 IHAF biogenic Nc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O 45365674 RLDMHCIIQHSPMH-UHFFFAOYSA-N 435.487 3.569 0 1 IHAF COc1ccc(-c2nc3c(NCCCc4ccccc4)ncnc3n2CCNC(C)=O)cc1 82179779 RLWAKEPNQXNZCN-UHFFFAOYSA-N 444.539 3.683 0 1 IHAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1CC1CCCCC1)[C@@H](c1ccccc1)CN2 82208746 IBAUMCXXFSIATH-JOCHJYFZSA-N 446.551 3.923 0 1 IHAF C[C@@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211402 JXXFPFWOAZCLSY-GFCCVEGCSA-N 447.322 3.669 0 1 IHAF COCON1C(=O)/C(=C/c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O 84706750 QNDLTKQARXOUGT-PZLPMSIKSA-N 438.524 3.857 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)O)cc3)cc2C(=O)O)cc1 95921137 ZZUNAJGLWXHEFZ-UHFFFAOYSA-N 427.434 3.985 0 1 IHAF in-vitro COc1cc(-c2cnc3ccc(N4C(=O)OC[C@H]4Cc4ccccc4)cn23)cnc1OC 113760053 FWFTZKCIRBSVCS-LJQANCHMSA-N 430.464 3.981 0 1 IHAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCOC1 166013522 XEGPHYHQGBJCTD-UNMCSNQZSA-N 432.524 3.718 0 1 IHAF CC(=O)N1CCc2c(c(-c3cccc(Cl)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1 206913833 NOPGIWXXBHGSGK-FYYLOGMGSA-N 443.881 3.893 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254093026 LLYKFTJDMLXUDK-JHGOQBIQSA-N 433.548 3.542 0 1 IHAF N=C(N)[C@@H]1C=C(Cn2c(C(=O)OC[C@H]3CCC[C@H](C(=N)N)C3)cc3ccccc32)C=CC1 263621023 SDPCOHPMBQGZNR-IHPCNDPISA-N 433.556 3.979 0 1 IHAF in-vitro CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 299874688 BUQODQCLTTYGOJ-NKHOYCFXSA-N 445.487 3.859 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299879893 LKHKTNPLLJKPTQ-UWSIMGETSA-N 439.556 3.642 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(F)c(F)c(F)c(F)c4[nH]3)CC2)cc1 586954861 JHWBKAJRTRDQTJ-UHFFFAOYSA-N 427.423 3.996 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccnc(Br)c4[nH]3)CC2)cc1 586955284 OXOPUKPQZYGHMV-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF COc1cncc2nc(CSc3nc4ccccc4nc3N3C[C@H](C)O[C@@H](C)C3)[nH]c12 586968980 RPLFZJMDHUDROS-KBPBESRZSA-N 436.541 3.816 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CCC(C)=O)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587490669 XTVBMLGFZOWVTB-HSZRJFAPSA-N 430.522 3.978 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1Cl)CC2=O 587491566 LIGAZQBYXGLGBE-YVEFUNNKSA-N 438.933 3.569 0 1 IHAF CCOC(=O)[C@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568263 BDMYCQRZYBRAJR-SQJMNOBHSA-N 433.460 3.878 0 1 IHAF O=C(c1cccc(Cn2cc(Br)cn2)c1)n1ncc2ccc(Cl)cc2c1=O 587651204 NHNFNWJLFUIQFI-UHFFFAOYSA-N 443.688 3.746 0 1 IHAF O=C([C@H]1CCc2nnc(C3CC3)n2C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662265 XVWYUYOKEHLKFA-INIZCTEOSA-N 429.455 3.574 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C(=O)N3CCOCC3)cc2)N1 587767558 RPXCJGVVDKEOPM-ZUOKHONESA-N 433.321 3.684 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587796378 KDLXNMDPOXPWLX-FKIZINRSSA-N 444.341 3.716 0 1 IHAF OC(O)[C@]1(c2cccc(Br)c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962701272 JVGSGAQNDWLYLK-YWZLYKJASA-N 438.362 3.506 0 1 IHAF COc1ccccc1C(=O)C[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962712901 NGLJBAYSHRMYOE-UZLBHIALSA-N 425.378 3.940 0 1 IHAF Cc1cc(C)c2nc(N3CCOCC3)c([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)cc2c1 962919687 KMYOXVAYPHRDMD-REWPJTCUSA-N 435.499 3.516 0 1 IHAF CCOC(=O)CC[C@@]1(c2ccccc2OCC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238404 YTPCCTVDSMMUFE-GJZUVCINSA-N 448.519 3.819 0 1 IHAF C[C@@H]1c2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc2N1C 1772597225 VUBSMDUCQHIZTO-CYBMUJFWSA-N 426.517 3.929 0 1 IHAF NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl 1772622165 NYRRMMAJLKJMFG-UHFFFAOYSA-N 445.852 3.866 0 1 IHAF COc1cc2c(N3CCN(C4CCCC4)CC3)ncnc2cc1OCCCN1CCCC1 1857769850 BJEJSNGKVHUIRL-UHFFFAOYSA-N 439.604 3.568 0 1 IHAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61895699 CEOAOAPRYFQNBP-JOCHJYFZSA-N 426.900 3.773 0 3 IHAF Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCCC[C@@H]3C)c2n1 8017444 KQAXOVRIAHANRP-IBGZPJMESA-N 434.588 3.903 0 1 IHAF CC1(C)C[C@H](NCc2ccc(CO)o2)[C@@]2(CCC(=O)N3CCCC3)CC[C@](C)(O)C[C@@H]12 12531570 SBXUMZIMIVQSNT-NBMBROAQSA-N 432.605 3.600 0 1 IHAF biogenic O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccnc1Cl 12531582 CHDPNWWRKDOJPM-CCHVVGMOSA-N 427.726 3.951 0 1 IHAF Cn1c(C(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)cc2ccccc21 13601736 LLTGDDJBCQWKCP-QHCPKHFHSA-N 426.451 3.863 0 1 IHAF Cc1oc(-c2ccccc2)nc1CN(C)C(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 13887735 UVODFZILDQFNJX-LJQANCHMSA-N 435.505 3.816 0 1 IHAF COc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(OC(F)(F)F)c3)n2)cc1 15674722 XSYPCYWVVZIHHP-QAPCUYQASA-N 435.402 3.952 0 1 IHAF biogenic O=C(C[C@H]1CCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc(C(F)(F)F)cc1 35275410 GMACZBIWIXUAPQ-GOSISDBHSA-N 444.461 3.747 0 1 IHAF O=C(OCCF)[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 73198715 MBCIBUXZJAIISR-XAMFQDPGSA-N 429.273 3.829 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccsc1)[C@@H](c1ccccc1)CN2 82208724 SFQNWJBAHOWMPR-HXUWFJFHSA-N 448.523 3.886 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H](CO)N12 95866277 YAIRICJOSHUVPF-BFLUCZKCSA-N 434.486 3.803 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2cccc(OC[C@H](O)CO)c21 103292937 FDQOAYPVCNRLOI-MRXNPFEDSA-N 427.403 3.564 0 1 IHAF Cc1ccnc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)c1 116816262 PHHYBEHODHLJBX-OAQYLSRUSA-N 440.975 3.946 0 1 IHAF N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@@H]1O 116904042 WAISNUDWNYJNMT-UTKZUKDTSA-N 448.477 3.612 0 1 IHAF N[C@H]1C[C@@H](N)CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)C1 116904315 HQICZWRMSXLUFU-IYBDPMFKSA-N 447.493 3.578 0 1 IHAF CCOC(=O)c1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2OC)cc1 169694812 XKHNTZZCAORYMH-VQTJNVASSA-N 437.492 3.760 0 1 IHAF CNS(=O)(=O)c1cccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587369960 SDOQACAWQYOUKQ-JTHBVZDNSA-N 441.480 3.714 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN1CCC(C(F)(F)F)CC1)(c1c[nH]c(C=O)c1)O2 587383623 UDZMRJYQPPXGSC-NRFANRHFSA-N 435.446 3.853 0 1 IHAF COC(=O)c1c(NC(=O)C[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)sc2c1CCC2 587452524 NUAHQUKGXPABQX-QKFKETGDSA-N 441.505 3.567 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608096 JNNANOYGTNTUKB-PXDATVDWSA-N 448.427 3.584 0 1 IHAF O=C(c1cc(Br)c(Br)o1)n1ncc2ccc(Cl)cc2c1=O 587651756 YHWSJOFCVMLMAR-UHFFFAOYSA-N 432.455 3.856 0 1 IHAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587707036 SGLRGCHJRVHMGO-HUTHGQBESA-N 448.258 3.929 0 1 IHAF COc1ccc([C@@]2(c3c[nH]c(C(=O)O)c3)NCCc3cnc4c(OC)cccc4c32)cc1 963047416 PUAPRGFMWNJTJR-VWLOTQADSA-N 429.476 3.716 0 1 IHAF COC1=CC(=O)N(CCCNc2ccnc3cc(Cl)ccc23)[C@@]1(O)Cc1ccccc1 1772587533 WHKSICOHHXQLPF-XMMPIXPASA-N 437.927 3.994 0 1 IHAF Cc1nc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccn5)cn4n3)c2)c(C)o1 1857541719 HAURHAPZCPNJEZ-UHFFFAOYSA-N 429.415 3.850 0 1 IHAF CC[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)OC)[C@@H]21 2356414920 VMFMWORUCARLEW-UGJCSSLQSA-N 436.589 3.804 0 1 IHAF COc1ccnc(CN(C)C(=O)[C@H]2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1 12317427 DAQBCEGPBFJYHX-INIZCTEOSA-N 435.446 3.506 0 3 IHAF COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 12479480 ANTBLTPLMLTHPL-MAUKXSAKSA-N 426.538 3.641 0 3 IHAF Cc1ccc(-c2csc3nc4cc(C(=O)NC5CCC(O)CC5)ccc4c(=O)n23)cc1 13662309 NOWOGPABUNPLDU-UHFFFAOYSA-N 433.533 3.918 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@H]2COCCN2C(=O)C/C=C/c2ccccc2)on1 61908224 QHTHCNZVNLGEFQ-JNKLARPZSA-N 431.492 3.608 0 3 IHAF CCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2c1=O 9833908 ZECNGXOLHPPQPX-UHFFFAOYSA-N 447.944 3.773 0 1 IHAF COc1ccc(C[C@@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1 12038240 USILLDBDRMQUIP-NIYFSFCBSA-N 433.552 3.826 0 1 IHAF O=C(O)CCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358386 JXXWJYQMPBDFHC-OAQYLSRUSA-N 441.480 3.522 0 1 IHAF CCO[C@@H]1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1cc(OC)c(OC)c(OC)c1 13403799 POCFXRQVXBCARH-QZTZHPFYSA-N 430.497 3.852 0 1 IHAF biogenic O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1cccc(O)c1)=C2c1ccc(O)cc1 13675730 NJZQHRULNYNEOM-DPLHUUCSSA-N 436.485 3.957 0 1 IHAF CC(C)Oc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1 13743829 GGAUGSHUWKTQAH-UHFFFAOYSA-N 438.616 3.690 0 1 IHAF COC(=O)c1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761465 JDCWQSVRRACVNZ-AREMUKBSSA-N 444.439 3.600 0 1 IHAF CCCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953450 CITJSBWKZIMZQM-YKSBVNFPSA-N 447.535 3.670 0 1 IHAF biogenic CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 15956339 JSOUYHCHMXHZSY-QGZVFWFLSA-N 445.537 3.928 0 1 IHAF biogenic COc1cc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)cc(OC)c1OC 20532633 PQRBHJBSYVLMRI-UHFFFAOYSA-N 430.526 3.551 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 25200141 RQPNDWNETJUSEF-IERDGZPVSA-N 437.515 3.970 0 1 IHAF biogenic CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1C 26663915 ZBFUVTJIIUOCNT-KRWDZBQOSA-N 429.325 3.807 0 1 IHAF CC(C)(C)OC(=O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1 28251869 PHBYXZOOMZWWIN-VXKWHMMOSA-N 430.504 3.943 0 1 IHAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4ccc(OC)cc4)oc3C)cc2OC1=O 40862994 VWBNKCDXJTZDIT-LJQANCHMSA-N 437.448 3.531 0 1 IHAF CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)C[C@H]3CCCC3=O)cc2)nc1 45167036 SSISOTHZXIJKFO-HSZRJFAPSA-N 437.584 3.983 0 1 IHAF O=S(=O)(N[C@H]1CCN(c2ccnc3ccccc23)C1)c1ccc(OC(F)(F)F)cc1 45302764 GJVHTKWYFUZROE-AWEZNQCLSA-N 437.443 3.691 0 1 IHAF CCCOC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)cc1CC 73165203 XXUDHQHQHXCGQD-LJQANCHMSA-N 431.514 3.663 0 1 IHAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)NCCCN3CCCC3)cc2)co1 82069809 MHDNQQAMUHYRGF-UHFFFAOYSA-N 446.551 3.796 0 1 IHAF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085248 CFPQPCOQDDSTEO-IBGZPJMESA-N 430.574 3.814 0 1 IHAF CCCCc1coc([C@@H](CC)Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)c1 101117269 DYCPTIVMRFRWPY-MRXNPFEDSA-N 439.512 3.932 0 1 IHAF COC(=O)[C@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@@H]2CC[C@H]1N2C 105517465 CBJOUDDJDVEZLS-JSXRDJHFSA-N 427.928 3.737 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 135618867 CZPZAVXEEBSUDO-GPNSMIPFSA-N 448.644 3.880 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N(CCn2ccc(-c3ccc(F)cn3)n2)C(C)C)c1 143670100 UUFUKEMZRAXXIP-UHFFFAOYSA-N 433.491 3.524 0 1 IHAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1 204954535 QZLNDKVANIBWLI-DEOSSOPVSA-N 442.943 3.604 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C/I)[C@H](c1ccc(F)cc1)C2 261091666 DPMXOIFDTSTMKM-IZZDSEHSSA-N 429.273 3.884 0 1 IHAF C[C@H]1CCCN1[C@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 299845581 JQCBSJURRVBDRO-LVXARBLLSA-N 448.611 3.834 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1 587006610 JNURFTQXILIKIV-UHFFFAOYSA-N 448.346 3.899 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(C1CN(C(=O)OC(C)(C)C)C1)CC2=O 587477337 QOKVHNIDYOEVAL-DEOSSOPVSA-N 447.528 3.869 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1cc(I)ccc12 587509179 YIVJYQHTECWUEF-HXUWFJFHSA-N 445.256 3.983 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccn1)[C@@H](O)c1ccccn1 587585839 GTAWABJTAVVAFU-GVXSCFBNSA-N 426.428 3.773 0 1 IHAF CCOCCN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587587167 LJDIYGRRBJXGJS-BWKNWUBXSA-N 431.444 3.632 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778610 NJGQWOFGJYSVAG-CWKPULSASA-N 445.288 3.926 0 1 IHAF COc1ccc2c(c1OC)[C@H](c1c(Br)cnc3c1OCCO3)N(C)[C@@H](C)C2 962570192 NPMMDIIOFVAIFK-APPDUMDISA-N 435.318 3.598 0 1 IHAF CCOC(=O)C[C@@]1(c2cccc(F)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962627022 FCONSXBVCKMQBL-PXNSSMCTSA-N 441.377 3.520 0 1 IHAF COc1ccc2c(c1OC)[C@H](Cc1ccc(CCC(=O)O)cc1)NCC21CCOCC1 963192607 UURMPRNMIILUDA-FQEVSTJZSA-N 425.525 3.656 0 1 IHAF CCc1ccc([C@@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1 963522013 DNFFMVXMGGRDGH-ORAYPTAESA-N 427.444 3.689 0 1 IHAF CN1Cc2c(C3=C[C@@H]4CN(S(C)(=O)=O)C[C@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772599286 YXWNFIWCNOTXMR-HUUCEWRRSA-N 438.528 3.614 0 1 IHAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1 1857635976 SSCCJHMYKLNJKB-ZDUSSCGKSA-N 441.347 3.905 0 1 IHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(Cl)cc2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356290877 DCMYCNBEIPKCHZ-DWQJTFDBSA-N 441.934 3.626 0 1 IHAF CC(C)NC(=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 2356320356 BEFZKQDAAQXOFJ-KYXZAKJKSA-N 428.617 3.698 0 1 IHAF COc1cc([C@@H]2SCC(=O)N=C3C2=C(C)NN3c2ccccc2)cc(OC)c1OC 104014575 WESYTBPMYFCOLY-NRFANRHFSA-N 425.510 3.724 0 3 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769891 FTQZMHGPPKMNPQ-CTNGQTDRSA-N 447.938 3.772 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4051639 GBRUVZCYHHQFOS-OPHFCASCSA-N 430.504 3.507 0 1 IHAF O=C1NCCN1CCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 13452405 YWEZQLWOBZAAFY-UHFFFAOYSA-N 441.938 3.570 0 1 IHAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)C2CCCCC2)ccc1O 26819738 UCWYEMSGRCWGMV-REWPJTCUSA-N 432.586 3.578 0 1 IHAF COc1ccc(C[C@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(C)(C)C)cc1 27626467 CXKCGNWJXTWUOO-LJQANCHMSA-N 426.538 3.817 0 1 IHAF CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(Sc4ccccc4Cl)oc23)[C@H](O)C1 36152566 KMOIDYHHPHGHBT-BDJLRTHQSA-N 433.913 3.789 0 1 IHAF Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)N(C)CCc1ccccc1 40404683 XWWSPVPQHLADHT-UHFFFAOYSA-N 429.563 3.691 0 1 IHAF CC(C)CNc1ncnc2c1nc(-c1cccnc1)n2CCCCOC(=O)C(F)(F)F 82177933 HAVWVKRPZUTRAH-UHFFFAOYSA-N 436.438 3.842 0 1 IHAF O=c1c(NCc2cc3ccccc3o2)c2n(c(=O)n1Cc1cccc3ccccc13)CCN2 82204420 ZWTFZTDZAFYBFK-UHFFFAOYSA-N 438.487 3.995 0 1 IHAF O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 102757300 YMUKYIVALCBFKX-CHWSQXEVSA-N 434.464 3.965 0 1 IHAF Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCC[C@H](C2)N1 113224342 RCKYJIUHSYIXNV-IERDGZPVSA-N 445.498 3.577 0 1 IHAF COc1ccc(-c2c([Si](C)(C)C)n[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc1N 195296817 AMQWXAUCNBVGLS-UHFFFAOYSA-N 427.577 3.906 0 1 IHAF CC(C)=CCC[C@@](C)(O)CCc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2 198860920 KOACYPDYSCNTPU-ISJGIBHGSA-N 442.508 3.911 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCCC(F)(F)C3)cc2F)cn1 212121954 DUSPIBZOEHESPW-UHFFFAOYSA-N 448.470 3.952 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3CCC[C@H](n4cncn4)C3)cc2n1 221608508 XQTHYJXWUGYJIA-IBGZPJMESA-N 430.487 3.568 0 1 IHAF CC1=C2[C@@H](CC[C@]13O[C@@H]1C[C@H](C)CN[C@H]1[C@H]3C)[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H]2O 255248796 NTXKCVGNYVYTNW-JZHSGHCQSA-N 427.629 3.973 0 1 IHAF C=CN1CC[C@H]([C@]2(c3cnccn3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O 587342257 CXJDVKMWMQHYPE-KIVTUJJHSA-N 445.450 3.568 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cc(OC)ccc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587521199 BHYLYNZTIHTOBL-VWLOTQADSA-N 438.476 3.576 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)CCC1=O)c1ccccc1F 587570093 UPJIDSDTKINURC-RCZVLFRGSA-N 447.418 3.537 0 1 IHAF C[C@@]1(c2cc(N3CCOCC3)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599113 ZWDHWGDXVRRDTE-DHLKQENFSA-N 432.476 3.688 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587741736 IEZCXVZGVZPJJI-RBZFPXEDSA-N 435.337 3.953 0 1 IHAF Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC(=O)[C@H]2C[C@@H](O)CC[C@@]21C 653726678 UJPTWYUILIIDCK-YWUKSBHUSA-N 425.613 3.853 0 1 IHAF CCn1ncc(Br)c1[C@@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962662714 IYZFUMDBUJNMRO-RTWAWAEBSA-N 443.345 3.576 0 1 IHAF Cc1ccccc1-n1nccc1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963154371 XDVWEMSVSYJPQY-MSOLQXFVSA-N 440.525 3.973 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O 1772609654 YSMSSNSFOBSYDY-CQSZACIVSA-N 428.938 3.619 0 1 IHAF COCCN(C)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C 1772650520 KQHCGLJNNIZVTR-NOZRDPDXSA-N 441.591 3.691 0 1 IHAF COc1ccc([C@]2(OC)O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@@]2(C)O)cc1OC 2356672371 HGNZMFBTCJXSJN-YNQMQRCOSA-N 448.512 3.687 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@@]1(Cc2ccc(=N)[nH]c2)Cc2cc3ccc(=O)oc3cc2O1 2356727805 VIDIMBHLDPBDCX-RUZDIDTESA-N 434.492 3.805 0 1 IHAF C[C@H]1[C@@H](OC(=O)N2CCN(c3ccccc3)CC2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205711975 HPORDSIXOYHAEE-TVPUMLRDSA-N 425.573 3.905 0 3 IHAF O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 13476863 ZRBOJMGBJYJHBW-HSZRJFAPSA-N 441.487 3.775 0 1 IHAF O=S(=O)(Oc1ccc(-c2c[nH]c(SCCc3c[nH]cn3)n2)cc1)c1ccccc1 13764185 CMUOXPNQSSULRS-UHFFFAOYSA-N 426.523 3.902 0 1 IHAF COc1cc([C@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@@H]2COC(C)=O)ccc1O 14680365 XSBCKPPMOUVNFT-JLCFBVMHSA-N 438.432 3.953 0 1 IHAF biogenic Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)NCc1ccco1)C2 25206300 ZGOGXSUIKYANAS-TZIWHRDSSA-N 440.584 3.665 0 1 IHAF biogenic CC(C)c1ccccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176715 UODDXSUBEHWVAP-HJNYFJLDSA-N 432.524 3.846 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCC[C@@H](O)C1 72177331 KHPINRRVXGWDQG-PWRODBHTSA-N 449.378 3.683 0 1 IHAF CCCc1ccccc1NC(=O)[C@H](C)NC(=O)c1ccc(/C=C2\SC(=O)NC2=O)cc1 84538112 RQMSKIAWULOAOY-QIQQCEGHSA-N 437.521 3.720 0 1 IHAF COc1cc(/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)cc(OC)c1OC 84758171 LYUQGHFSSWYONR-NXDOJXJTSA-N 426.557 3.591 0 1 IHAF COc1cccc2c1CN(C[C@H](CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2 87722235 OUBHWPADUALDCK-LJQANCHMSA-N 425.504 3.532 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2CC1CCOCC1 95894791 SNUUNLITQQJOCW-ZLNRFVROSA-N 441.959 3.947 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C(C)=Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1 169722931 HPNTXHJNERVCKB-JQHSSLGASA-N 435.311 3.666 0 1 IHAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1)[C@H](C)c1ccccc1 204960685 GMVHAFVEYMXTJI-QGZVFWFLSA-N 440.569 3.573 0 1 IHAF O=C(COc1ccc(OCc2ccccc2)cc1)NCC(=O)Nc1c(F)cccc1F 299832962 MLEOQTXZDVCDDT-UHFFFAOYSA-N 426.419 3.678 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(F)c4F)c23)CC1 473123042 KEYMEQBAAWPLDN-UHFFFAOYSA-N 448.473 3.753 0 1 IHAF Cc1ccc(C(=O)Nc2ccc(SC[C@H]3CCCN4CCCC[C@H]34)nc2)c(=O)n1C 504462503 VEVJAVPMWFYRRJ-YLJYHZDGSA-N 426.586 3.698 0 1 IHAF biogenic Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586929405 BLBQKTWJABRCQN-UHFFFAOYSA-N 435.811 3.650 0 1 IHAF Oc1c(Br)ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587119517 YWXGMWMTROIVQZ-UHFFFAOYSA-N 428.168 3.950 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(F)cc(F)c5[nH]4)nc3n2)cn1 587127830 BNCXMNRALNOJTI-UHFFFAOYSA-N 444.396 3.885 0 1 IHAF O=S(=O)(Nc1ccsc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1)c1ccc(F)cc1 587170852 UNKSRCBJOYGBHM-UHFFFAOYSA-N 429.458 3.813 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339664 QUUTXFDXRKUSIT-WIOPSUGQSA-N 449.434 3.703 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H](N=O)C2 587569196 FUQBWWAYECVHDT-HFMPRLQTSA-N 433.416 3.958 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1 962646886 VKIJIFVLNYPEEB-ZEQKJWHPSA-N 447.604 3.773 0 1 IHAF COc1cc([C@@H]2c3ccsc3CCN2C(N)=O)ccc1OCC(=O)Nc1ccccc1 962710572 MNCWVUYLAYIWNR-JOCHJYFZSA-N 437.521 3.800 0 1 IHAF Cc1ccc([C@@H](O)Cc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c(C)n2)c(C)n1 962922215 PGKTTWQEHHKATQ-FIXSFTCYSA-N 435.499 3.505 0 1 IHAF COCOCC[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)NCCc2c(OC)ccc(Cl)c21 963256490 CPQJTSDKYGAGOL-LAUBAEHRSA-N 446.947 3.563 0 1 IHAF COc1c(Cc2cccc(C)c2C)c(N)c(=O)n2c1SC[C@H]2C(=O)Nc1ccccc1 1857551626 HTEYUZMLSMSRAI-IBGZPJMESA-N 435.549 3.932 0 1 IHAF CC(=O)OC[C@H]1[C@@H]([C@@H]2C[C@H](OC(C)=O)CC2=O)[C@@H](C(C)=CCC=C(C)C)C[C@H]1OC(C)=O 2356304632 WQGKVJBRHWQVGQ-JDHBMAKCSA-N 448.556 3.947 0 1 IHAF O=C(c1cnccn1)N1C[C@@H]2C[C@H](C1)Cn1c2c(C=Cc2ccc(Cl)cc2)ccc1=O 2356310901 SSQJAFOQQOVJSU-MJGOQNOKSA-N 432.911 3.722 0 1 IHAF CC1=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@H](O)C[C@@H](O)C=CC=CC=C1 2356788101 BWQFCFMXHXVEMY-CQJMVLFOSA-N 439.596 3.988 0 1 IHAF O=C1C[C@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328257 RYOVRVGSPOYVOZ-BTYIYWSLSA-N 441.528 3.634 0 3 IHAF Oc1nc2ccccc2n1C1CCN([C@@H](c2nnnn2Cc2ccccc2)C2CC2)CC1 95568432 XMPUEPCJYBMDHR-JOCHJYFZSA-N 429.528 3.565 0 3 IHAF COc1ccc(NC(=O)CSc2nnc(-c3nnn(-c4ccc(F)cc4)c3C)o2)cc1 8611590 DCYOEOGVOFLMNV-UHFFFAOYSA-N 440.460 3.504 0 1 IHAF Cc1cc(OCCN2CCOCC2)c(C)c2c1CC[C@H]([C@@H](C)C(=O)Nc1nccs1)C2 25206280 IUUFXUBBKXIUHU-MJGOQNOKSA-N 443.613 3.851 0 1 IHAF biogenic COc1cccc(-c2nc(CCOc3ccc(C[C@@]4(C(=O)O)CCCO4)nc3)c(C)o2)c1 34717801 PPRCLJWREXFILH-XMMPIXPASA-N 438.480 3.851 0 1 IHAF CCCCc1cc(N[C@@H](CC(C)C)C(=O)NCCCOCC)nc(-n2ccnc2C)n1 40564611 YOLNDTGOQZAAEG-FQEVSTJZSA-N 430.597 3.683 0 1 IHAF C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)c1ccc(Cl)cc1 40955736 HVPKELASWXWVPG-AWEZNQCLSA-N 430.911 3.578 0 1 IHAF CC(C)(C)[C@H]1CN(C(=O)C(=O)c2c[nH]c3cccc(F)c23)CCN1C(=O)c1ccccc1 45260547 VQAZGEGDMUSROD-HXUWFJFHSA-N 435.499 3.889 0 1 IHAF COC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCNC(=O)OC(C)(C)C)cc2c1=O 73165399 KZNICBULCSLCBY-UHFFFAOYSA-N 435.908 3.713 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl 88261157 ZBOFPUGFDSPMNK-GGAORHGYSA-N 449.016 3.648 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(CCC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95690985 CBWRNOSECAFSLQ-KGVIQGDOSA-N 433.593 3.641 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)c1 95875324 QXOMSULLTMTKRP-PVHODMMVSA-N 428.580 3.877 0 1 IHAF Cc1cc(N)nc(C)c1CNC(=O)c1cn(Cc2ccc(Oc3ccccc3)cc2)nn1 114078026 MHSBTTJCQQJZNU-UHFFFAOYSA-N 428.496 3.643 0 1 IHAF Nc1nc2ccc(O[C@@H]3CCOC3)nc2n1C[C@H](O)c1ccc(C(F)(F)F)cc1Cl 169351130 QAKLYMPRDNHSCY-ABAIWWIYSA-N 442.825 3.587 0 1 IHAF O=C(c1ccccc1)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359864 ZTBMQQJACTZZDN-ITNLRHSPSA-N 429.516 3.520 0 1 IHAF C[C@H]1Cc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccccc3F)ccc2O1 169691425 ZCISFTCMPGDLMT-WADWEFIESA-N 444.462 3.696 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)C4CCOCC4)n3)C2)cc1 169709913 WJLQDDVEJPZNDL-FDDCHVKYSA-N 438.572 3.552 0 1 IHAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1ccc(F)c(Cl)c1 198923223 IFCXRJYZSGIMQK-UHFFFAOYSA-N 425.894 3.865 0 1 IHAF CCN(C)c1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1 204186370 XBZQXNSFWLLRIG-UHFFFAOYSA-N 446.964 3.981 0 1 IHAF Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC[C@@H]4CN(C)C)cc2OCC3)n(C(C)C)n1 204428535 YHKYKDYCSFGCNF-LJQANCHMSA-N 435.576 3.621 0 1 IHAF COc1cnc(N2C[C@@]3(CCC[C@](C)(Cn4cnc5ccc(C#N)cc54)C3)OC2=O)cn1 205717831 DUEXHLAZZMWMNZ-GOTSBHOMSA-N 432.484 3.682 0 1 IHAF CC1(C)OC(=O)C=C[C@]2(C)O[C@](O)(CC3=CCC[C@]45C[C@]34[C@H](O)O[C@H]5c3ccoc3)C[C@@H]12 238749707 ZBPMBABKCASYAK-GEHZCJLSSA-N 442.508 3.532 0 1 IHAF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)CCN(C[C@H]1CCCCO1)C(=O)C3 586988906 ZJOZHDXCVVRMDI-OAHLLOKOSA-N 428.488 3.648 0 1 IHAF CC1=C(c2ccc3nc(C[C@H]4Sc5ccc(Cl)cc5NC4=O)[nH]c3c2)NNC(=O)C1 587043613 UAFOWNAZAYZAAP-QGZVFWFLSA-N 439.928 3.627 0 1 IHAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnccc4[nH]2)cn3C2CC2)C1 587172522 HTJOQBLPMHATFW-AWEZNQCLSA-N 432.503 3.731 0 1 IHAF CCOC(=O)c1ncn(C[C@@]2(c3ccc(Cl)cc3)CC(=O)c3cc(C)cc(N)c3O2)n1 587377834 KOMLDLLVGMYNLG-JOCHJYFZSA-N 440.887 3.560 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c1)[C@@H](C2)C3=O 587433383 WZCHZRXAWBAXNM-AVRDEDQJSA-N 439.512 3.952 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587692879 IETSYJZKOJBUIQ-DYBLOJMWSA-N 427.701 3.729 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2ccc(-c3cccc(F)c3)c(F)c2)c1OC 587943982 UMINXBWJINKSFM-KRWDZBQOSA-N 431.391 3.868 0 1 IHAF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1cc2cc(OC)c(OC)cc2nc1O 961324775 OHQIIMAPYNNXRS-XMMPIXPASA-N 438.524 3.950 0 1 IHAF Cc1cc(-c2ccc(C(=O)N[C@H](CCN(C)C)c3nc(C)c(CO)s3)[nH]2)ccc1F 1772616001 LHABJKURSBYPIR-LJQANCHMSA-N 430.549 3.809 0 1 IHAF N=c1nc(-c2ccccc2CO)[nH]c(=NCCCc2ccc(Oc3ccccc3)cc2)[nH]1 1857597563 CODNOUYNKILCBJ-UHFFFAOYSA-N 427.508 3.702 0 1 IHAF CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C2=C[C@@H]1O 2356340238 KIGDQFBCIVWTLT-TYVMESETSA-N 437.580 3.749 0 1 IHAF CC1=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@@H]2[C@@H]1C=CC=CC=C[C@]1(C)[C@H]2OC(=O)[C@@]1(C)C(=O)[C@@H]2C 2356861438 UIXOTFLMOYJXIR-LCIZTUHRSA-N 426.553 3.933 0 1 IHAF CC(=O)Nc1cc(-c2cccc(C(=O)NCCN(C)C)c2)cn2c(-c3ccccc3)cnc12 61905163 SRCUYTRKAQYXSS-UHFFFAOYSA-N 441.535 3.918 0 3 IHAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)[C@H](CC(=O)NC2CCCC2)C1 61923493 RBFFWHUGNIPTBI-IBGZPJMESA-N 443.563 3.766 0 3 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 769463 IJBWTHCAEIKGDB-ZFGLAFRWSA-N 446.954 3.703 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1OC 4055156 INAKJWVVLPRSML-RBBKRZOGSA-N 429.948 3.898 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1C2 13374500 XTSSAALSNSPVIH-ZAJAUZIHSA-N 428.525 3.904 0 1 IHAF in-man Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2cn(CCC(=O)O)c(C)n2)cc1 13474615 XUNPTUWEFIQTRL-UHFFFAOYSA-N 435.484 3.800 0 1 IHAF O=C(O)Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c3c(sc21)CCCC3 13649907 GHSOVBXFKZUPCA-UHFFFAOYSA-N 439.320 3.543 0 1 IHAF COc1ccc(Br)c(O)c1C(=O)NC[C@H]1CCCN1Cc1ccc(F)cc1 13820604 PQAIFVHATFSBMU-OAHLLOKOSA-N 437.309 3.697 0 1 IHAF CCOC(=O)c1cc(CCn2cnc3c2NC=NC[C@H]3O)c2cccc(C(F)(F)F)c2c1 13861941 IJLTVCOLSADGPX-GOSISDBHSA-N 446.429 3.962 0 1 IHAF COC(=O)[C@H]1C[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O 28522053 DRCHMALUAJMADT-MGPUTAFESA-N 442.867 3.830 0 1 IHAF CCN(CC)Cc1cn2c3c(cccc13)[C@@H]1Cc3ccccc3N1C1=C2C(=O)N(C)C1=O 40913700 IJARDWHSDQWBSQ-NRFANRHFSA-N 426.520 3.768 0 1 IHAF CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(Cl)cc1 66099537 VWOZHKOGAUJLBW-OAHLLOKOSA-N 432.929 3.557 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1 72175960 ZINWKMWRDNEABR-LJQANCHMSA-N 440.525 3.695 0 1 IHAF COc1ccccc1NC(=O)NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1 95597198 KANBSPGKPKDGHU-UHFFFAOYSA-N 426.448 3.503 0 1 IHAF C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCc3ccccc3)C2)C1=O 101010443 BTHAUVMXXHPFKU-CTNGQTDRSA-N 434.536 3.698 0 1 IHAF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(N)c5c4[C@@]3(CCN1C)[C@H]2O5 114758253 CUAYKCKUHHCHSI-RHRQCQTHSA-N 446.591 3.930 0 1 IHAF CCNC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116256200 DMWDMCPYQKUVSY-DEOSSOPVSA-N 445.454 3.697 0 1 IHAF CCNC(=O)c1nnn(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCC2)cc1 169311416 SJDWGCMBVASEIX-UHFFFAOYSA-N 449.555 3.814 0 1 IHAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)NCC5CC5)nc4C3)ncc2Cl)c(C)c1 169342737 RARPIABSPBJUEX-UHFFFAOYSA-N 436.947 3.770 0 1 IHAF CCOC(=O)[C@@H]1C(c2ccccc2)=NC(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 169691225 PJKOLQOOCXPOGY-WBVHZDCISA-N 447.285 3.596 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)on1 218189708 QNYFRTGGICDZAT-HWWQOWPSSA-N 429.864 3.664 0 1 IHAF CN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(F)cc1F 254051221 PHMVETVDLLQURM-YXKFXFPPSA-N 444.494 3.992 0 1 IHAF COc1ccc(-c2ccc3c(c2)n2ncc(C(=O)OCc4cccs4)c2[nH][n+]3=O)cc1 377836349 BXSAOMBSQWXZIK-UHFFFAOYSA-O 433.469 3.824 0 1 IHAF Nc1cc(C(=O)O)ccc1Cc1nc2c(Br)ccc(Br)c2[nH]1 587250220 QKJYEZMAANGVSR-UHFFFAOYSA-N 425.080 3.959 0 1 IHAF CC(C)(C)[C@H](N)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1 587257645 INRCUCVNDDBFEY-QGZVFWFLSA-N 445.506 3.580 0 1 IHAF NC(=O)c1cccc(C[C@H](N)c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 587260014 LUPAMPIFDXIOMU-NSHDSACASA-N 443.223 3.565 0 1 IHAF O=C1C[C@]2(C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)Oc2c1ccc1c2CCCC1 587518141 BOMKKRFSUDRTLZ-NLFFAJNJSA-N 435.476 3.765 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587768283 UDHNZWIEUYXBRD-SPLOXXLWSA-N 437.353 3.677 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587779774 VYPBSGNRWGHPOL-SAZGQGMLSA-N 433.321 3.805 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1S(C)(=O)=O 587850589 QMQKAIPKHQAMJO-NSPYISDASA-N 442.350 3.798 0 1 IHAF CCOC(=O)c1cc2c(nc1C)Oc1ccccc1[C@@]21NCCc2c(C(=O)O)cccc21 963118209 AUXCFVVXHOZGAK-RUZDIDTESA-N 430.460 3.808 0 1 IHAF O=C1Nc2ccccc2[C@@]12N1CSC[C@@H]1[C@@H](c1ccccc1)[C@]21C(=O)Oc2ccccc21 1772646935 KJZCKHBIEWKDBW-SUVBRTNGSA-N 440.524 3.863 0 1 IHAF Fc1ccc(CN2CCc3nc(-c4ccccn4)[nH]c(=NCCCN4CCCC4)c3C2)cc1 1857629864 CARULDOHJPHGLW-UHFFFAOYSA-N 446.574 3.556 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCC(C)(C)CO)c1 769006 MJUSYWGVDJRFSD-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4310442 IBEWCSNPLFXGRF-CEMLEFRQSA-N 445.560 3.503 0 1 IHAF NC(=O)C1(c2ccccc2)CCN(CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 13473707 VFVJSSWUYPHDQW-HHHXNRCGSA-N 431.580 3.902 0 1 IHAF CC[C@@H](C)C(=O)c1c(O)c(C[C@H](O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O 14585952 DFBLQWGFTJWAOT-DYVFJYSZSA-N 440.492 3.774 0 1 IHAF biogenic C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCOCCCC 82197527 JEVXFWCSCXANIO-YVIBISRASA-N 444.616 3.895 0 1 IHAF Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(O)CCCC1=N2 100703258 PHFKGYZNAHJKMJ-OAQYLSRUSA-N 443.503 3.877 0 1 IHAF COc1ccc(CN2CCC[C@@H](NC(=O)c3ccc(-n4cnc(C)c4)c(OC)c3)C2)cc1 103225500 JEHJKGHKNJXXRM-OAQYLSRUSA-N 434.540 3.592 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3cccc(F)c3)CCC1)NCC2 114978524 LEEGLBMDJSUWBA-HSZRJFAPSA-N 446.588 3.843 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936920 BTSHHJQHTVNSLW-NADLZLCRSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CN(C)S(=O)(=O)c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1 220908473 ZZXPTZDVGDOMJI-UHFFFAOYSA-N 441.344 3.718 0 1 IHAF CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cncnc1 224264024 COKYYKQOZKDEOF-UHFFFAOYSA-N 449.458 3.831 0 1 IHAF O=C(Nc1cnc2[nH]c(CNC[C@H]3CCCO3)cc2c1)c1ccccc1Br 299828970 JSCIDOLQGABHER-MRXNPFEDSA-N 429.318 3.846 0 1 IHAF Cc1ccccc1NC[C@@H]1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 299830165 NKGDXZROSYITLZ-HCPYZDOKSA-N 439.596 3.756 0 1 IHAF Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 299845586 KAYQBTYXKUYJFY-XXBNENTESA-N 430.556 3.891 0 1 IHAF NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCN(C(=O)c1ccccc1)C2 299859232 FNRXVPSZJIUQPQ-UHFFFAOYSA-N 439.924 3.951 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2c(Cl)c(Cl)cnc2[nH]1 586947198 YLQWHJAEEWIQME-NSHDSACASA-N 441.340 3.697 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375213 LOEUWUMSSGFFDP-NZQKXSOJSA-N 440.448 3.979 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(Cn2cccn2)n1 587865971 RGZFPAQGPIKUDX-UHFFFAOYSA-N 430.390 3.555 0 1 IHAF COc1ccc(C)cc1[C@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960220 FLPYRCZMONOCDZ-BTYIYWSLSA-N 439.842 3.643 0 1 IHAF C[C@H]1CCN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]12C(=O)N4 1772604486 MXLMYJLWDVPGLC-FJUOWSFASA-N 447.579 3.715 0 1 IHAF O=C(CNC(=O)c1cnc2[nH]cc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccccc12 1772637592 KIFPEMIATLBAMY-UHFFFAOYSA-N 437.503 3.800 0 1 IHAF Cc1ccc(C(=O)NCC(N)=O)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 1857548642 LYRHNEPHUFDDFS-UHFFFAOYSA-N 427.913 3.844 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356288431 DHWOKRBYMSVEGP-FUDKSRODSA-N 425.529 3.779 0 1 IHAF 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[C@@]32O)C1 2356678561 LBCHFNLTCYDMJC-NEIRPFHNSA-N 432.557 3.743 0 1 IHAF COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@H]3c3nccs3)o2)c1 12429636 UVKLOUUGQZMCAC-KRWDZBQOSA-N 442.541 3.821 0 3 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1snnc1C(=O)O 1537671 SOIBDZQZQCDQNQ-UHFFFAOYSA-N 435.513 3.890 0 1 IHAF COc1cccc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 1860436 WXXCAWWVHHOQFY-LEWJYISDSA-N 430.416 3.894 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N1CCOCC1 4215582 CPLBKQHKUVOOKG-PMACEKPBSA-N 434.533 3.585 0 1 IHAF CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 34285198 KQGTYXRWSIBDOZ-UHFFFAOYSA-N 433.877 3.717 0 1 IHAF in-vivo COc1cccc2c1CC[C@@H]1CN(CCn3c(O)nc4c(oc5ccccc54)c3=O)C[C@@H]21 34800970 BGHNZJFYSHXJFO-DNVCBOLYSA-N 431.492 3.519 0 1 IHAF C[C@@H](NC(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 40429504 WBQPBSUHTUBCDU-KBVBDRTLSA-N 428.901 3.721 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cccc(F)c1 43071924 UOCHYPXKBQLBLA-UHFFFAOYSA-N 431.471 3.808 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc(F)ccc2[nH]1 45287817 GIKMPAPHLXAGHY-QFIPXVFZSA-N 445.450 3.985 0 1 IHAF CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 84732506 QZQYLBAKQQZEPK-SFHVURJKSA-N 434.552 3.837 0 1 IHAF Cn1ncc2c(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)cccc21 96173146 UPYACEDVQZFZPK-UHFFFAOYSA-N 440.551 3.926 0 1 IHAF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCO)n1C 96937670 KLOVZMINFSHDLM-HSZRJFAPSA-N 444.616 3.948 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)nc31)[C@H]1CCC[C@H](C2)N1 113222823 DKOBXVCFOQJIJE-OXQOHEQNSA-N 445.498 3.577 0 1 IHAF CCCOc1ccc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 169687315 YQUBVOZUPDHUIH-VXKWHMMOSA-N 449.507 3.615 0 1 IHAF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 213162637 GSXVUXVAKTVPOV-MRXNPFEDSA-N 436.346 3.730 0 1 IHAF CC1(C)CCC[C@H](COc2cc(F)c(C(=O)NS(=O)(=O)N3CCC3)cc2C2CC2)C1 216243033 CVEZJDWEHVZLEW-HNNXBMFYSA-N 438.565 3.979 0 1 IHAF CN1[C@H]2C[C@@H]3[C@@H](CO[C@](C)(O)[C@@H]3CC(=O)c3ccco3)[C@@H]1Cc1c2n(C)c2ccccc12 238776584 YVYNTJLGNMGSJB-TWWBAOOUSA-N 434.536 3.933 0 1 IHAF O=C(O)C1=C[C@@]2(O)CC/C=C/CCCCN3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCCN4[C@@H]21)C3 238788401 QIXSZMKCZMNXDA-BEZHDAPCSA-N 426.601 3.754 0 1 IHAF COC(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1OC 587003024 IYNFOMVYMZFHMR-SNVBAGLBSA-N 445.269 3.756 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587012867 MHNWXSWZJKRXCR-UHFFFAOYSA-N 427.349 3.577 0 1 IHAF CCS(=O)(=O)c1ccc2nc(Cc3cccc(-c4cccc(C(=O)NC)c4)c3)[nH]c2c1 587234215 CWCZOUMKBBLUTE-UHFFFAOYSA-N 433.533 3.974 0 1 IHAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@]21Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445879 YRVDCPOIMTXASS-LYEAQSNRSA-N 447.531 3.657 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cnc(O)c(I)c1)CC2=O 587470149 DQZDZXMNPFKPFX-OAHLLOKOSA-N 425.222 3.756 0 1 IHAF Nc1nc(Cl)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(N2CCCC2)n1 587551111 DDFOHGPTCHTMRC-KXBFYZLASA-N 438.871 3.721 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CN1C(=O)CCC1=O)c1ccccc1F 587570097 UPJIDSDTKINURC-WIOPSUGQSA-N 447.418 3.537 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(OC)c3)c(=O)c3ccccc23)c(O)c1 587664658 GLWZEPXLDFGIPL-UHFFFAOYSA-N 444.491 3.707 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587771919 GTHWRZUHPGMUKO-KLQXWQNESA-N 441.341 3.583 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587779512 SYFABRNOMUCRBR-RKFVTTHHSA-N 433.321 3.805 0 1 IHAF COCCOc1ccc([C@]2(CCCC(=O)O)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963609688 NUZSMQBYPUTCSM-GKVSMKOHSA-N 443.540 3.762 0 1 IHAF NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(CC(F)F)c3)ncc2Cl)CC1 1772642456 WGAPVSJACYEEHE-UHFFFAOYSA-N 446.889 3.637 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC[C@@H](Oc4cccc(Cl)c4)C3)n2)c1 1772657423 QDQQWDGYHWECCI-LJQANCHMSA-N 438.919 3.676 0 1 IHAF CC1=C[C@H](CN2CCC(CO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356864388 VUHPMPGHQYEXJI-PWRODBHTSA-N 427.593 3.572 0 1 IHAF COc1cc(C(=O)N[C@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 199717373 PYJAHZVTLRFMTB-SFHVURJKSA-N 446.931 3.677 0 3 IHAF O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201466992 BLOOFRUSPZLEOE-KRWDZBQOSA-N 433.892 3.819 0 3 IHAF COc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccc(F)cc1 2472480 KCRARGMEDRLYKU-YOEHRIQHSA-N 442.306 3.964 0 1 IHAF Cc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cs1 12031757 GLTMSYRVTMBHLJ-AATRIKPKSA-N 438.578 3.745 0 1 IHAF C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 13558112 CYPPTBULVATBJE-LFIBNONCSA-N 433.464 3.818 0 1 IHAF COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)nc2)c(OC)c1 28708347 CJKRASVYRMEOLU-UHFFFAOYSA-N 437.452 3.621 0 1 IHAF Cn1nc(Cc2cccs2)c2c3c(c(=O)[nH]c21)CN(C(=O)c1cccc(Cl)c1)CC3 82196218 GGLYCWPDISDAJG-UHFFFAOYSA-N 438.940 3.766 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccccc1)C[C@H](Cc1ccccc1)N2 82227948 SCCZFGHUQWGLRE-NRFANRHFSA-N 444.560 3.769 0 1 IHAF Cc1c(N[C@H]2CCCNC2)nc2ccnn2c1Nc1ccc(C(=O)NC2CCCC2)cc1 95553972 NSKVOJSVXKFYHW-FQEVSTJZSA-N 433.560 3.618 0 1 IHAF COc1cc2nc(CC3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC 96284502 PHMXYMYAVOVEDU-UHFFFAOYSA-N 434.540 3.935 0 1 IHAF CN(C)S(=O)(=O)C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 100638967 SRJMSTSHAKBRNB-KDURUIRLSA-N 436.618 3.683 0 1 IHAF Fc1nccc2c3cnc(Nc4ccc(OC5CCNCC5)nn4)nc3n(C3CCCC3)c12 117683417 QFDPMVUCAQCCPE-UHFFFAOYSA-N 448.506 3.898 0 1 IHAF COc1cc(N2Cc3nn(-c4ccc(Cl)cc4)cc3C2=O)ccc1OC[C@H](O)C1CC1 118222551 PGSBBSCBCYJEGA-FQEVSTJZSA-N 439.899 3.844 0 1 IHAF CS(=O)(=O)N1CCC(c2nccnc2Oc2ccc(Nc3ccccn3)cc2)CC1 148359036 IWZHGAPOISFNPW-UHFFFAOYSA-N 425.514 3.547 0 1 IHAF COc1ccc(NC(=O)COc2cc(/C=C/C(=O)Nc3ccccc3N)ccc2OC)cc1 169337135 FFKMJZSOFLBCRT-RIYZIHGNSA-N 447.491 3.955 0 1 IHAF CC1=C(c2ccc3[nH]c(-c4ncc(NC(=O)OC(C)(C)C)s4)nc3c2)NNC(=O)C1 587022868 BNPPWRWGVNACRF-UHFFFAOYSA-N 426.502 3.789 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](/C=C/N(C)C)([C@@H](C)n1cc(C(F)(F)F)ccc1=O)O2 587383020 QIFJQFJKDQSZNL-CUPZOLRKSA-N 435.446 3.798 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1)CC2=O 587481693 HAPPQEHTRVAUFK-KZULUSFZSA-N 430.453 3.920 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cnc2cnc(Br)cn12 587545349 QZJNOESSCFCZLJ-XLIONFOSSA-N 438.237 3.900 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C)N2C(=O)CCC2=O)N1 587763364 YDGREUCMFQUWMV-SOHPYSCWSA-N 445.332 3.904 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775284 QJXLWOYHZDRDIW-YUNKPMOVSA-N 435.293 3.549 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(C)cc1Br 587861736 UNBZJZGGXLJFCP-UHFFFAOYSA-N 429.196 3.762 0 1 IHAF CC(C)c1nccn1CCC(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCC1 618017198 HHHPUYFZIFSBLX-UHFFFAOYSA-N 446.979 3.823 0 1 IHAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC[C@H](CO)C3)nc21 653799728 ZYHZCINGHGLKPH-LBPRGKRZSA-N 435.311 3.636 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962572674 QCUKRIHEIIZDPB-BZQUYTCOSA-N 437.492 3.702 0 1 IHAF C[C@]1(c2ccnc(Br)c2)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962641576 PPFIOTMLJDYLEU-XJKSGUPXSA-N 431.208 3.605 0 1 IHAF Cc1cc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(C)n1CCCN(C)C 962647167 UXKGOMXMXLUEEC-BVAGGSTKSA-N 434.584 3.793 0 1 IHAF CC(C)NC(=O)Cn1cc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2ccccc21 962765758 NFFPPVNHSGPAFU-UGKGYDQZSA-N 443.469 3.901 0 1 IHAF COCc1nnc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1 1857598470 KJYPMNHTJZIWCR-UHFFFAOYSA-N 445.926 3.989 0 1 IHAF CN(C)CCOC(=O)C1=C2CCCN2C(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl 1857748308 LOGMAKCZZKUFKB-GOSISDBHSA-N 448.951 3.892 0 1 IHAF C[C@H]1CC[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@H]4[C@H](C[C@@H](O)[C@]23C)[C@@]2(C)CC[C@H](O)C[C@@H]2C[C@H]4O)OC1=O 2356516139 NABBJVJIYSVUML-JEKVOKAFSA-N 448.644 3.926 0 1 IHAF O=C(NCc1ccc(F)cc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61908272 BLFFYKFOXCNKCT-FQEVSTJZSA-N 443.500 3.660 0 3 IHAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207623 SMKAILQYTWOQQL-RQIDZSJNSA-N 428.916 3.860 0 1 IHAF O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@@H]3C2=O)cc1 6576827 MDYBRCHPMKMXDC-ACRUOGEOSA-N 432.407 3.575 0 1 IHAF COc1ccc(NC(=O)CN2C(=O)[C@H](C)N=C(c3ccccc3)c3ccccc32)cc1OC 8595232 GRKAGJIOEFVBEU-KRWDZBQOSA-N 443.503 3.915 0 1 IHAF CCCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncccc1C(N)=O 13832845 KGPOAIGXDPRLLE-UHFFFAOYSA-N 427.512 3.834 0 1 IHAF CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(N3CCC[C@@H]3CO)nc21 13834639 WCJAURMCYZHMEO-OAHLLOKOSA-N 434.466 3.999 0 1 IHAF Cc1cnc(NC(=O)C2=C(O)c3sc4cc(Cl)ccc4c3S(=O)(=O)N2C)s1 28086667 UBPIMSWOWUHPRX-UHFFFAOYSA-N 441.943 3.819 0 1 IHAF COC(=O)[C@@H](CCc1ccccc1I)C1=CCC2(CC1)OCCO2 31899931 ULQAGRMDQCLWAC-INIZCTEOSA-N 442.293 3.866 0 1 IHAF COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](OCC3CC3)C[C@@H]1C(=O)N2 33935460 VPHAIKAMUNQRNV-OXJNMPFZSA-N 426.900 3.977 0 1 IHAF biogenic COc1cc(/C=C/C(=O)OC[C@](C)(O)c2cc3cc(OC)c(OC)cc3o2)ccc1O 38239712 TTYWRLXZHBHGQA-DRGXBFSJSA-N 428.437 3.628 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccncc4)cc3)c(F)c2)C(=O)O1 40379097 KNYNUZKNDGRWTK-QFIPXVFZSA-N 448.498 3.639 0 1 IHAF CN(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O 40955558 CFAYMFXAARPSEQ-UHFFFAOYSA-N 438.557 3.573 0 1 IHAF COc1ccc2c(c1)S(=O)(=O)[C@H](C)[C@@H](c1ccc(OCCCN3CCCC3)cc1)O2 43119512 YZSDHSPCNCYZKJ-HXOBKFHXSA-N 431.554 3.856 0 1 IHAF CC[C@H](C)N1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 43741539 LCDZIVQXIKMJTE-ZIVSUXNBSA-N 447.535 3.669 0 1 IHAF biogenic O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCC[C@H](O)C1 72177328 KHPINRRVXGWDQG-QHAWAJNXSA-N 449.378 3.683 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1N1C[C@H](C)N[C@H](C)C1 95598604 XERDZSIOPFVUQP-CALCHBBNSA-N 425.554 3.836 0 1 IHAF C[C@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116737750 DSJLYDGCBXUTCD-HNNXBMFYSA-N 439.487 3.644 0 1 IHAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc5ccc(OC)cc5s4)C[C@H]3C2)c(OC)c1 116826582 FEDLNEZQLONHHF-GASCZTMLSA-N 439.537 3.531 0 1 IHAF CCOc1cc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687174 IDLFQAFYIQKWNJ-XZOQPEGZSA-N 447.487 3.887 0 1 IHAF CS(=O)(=O)Nc1ccc(CNC(=O)N[C@@H]2CCc3cc(C(F)(F)F)ccc32)cc1F 169704422 GBEOMGQVGZSSDA-MRXNPFEDSA-N 445.438 3.703 0 1 IHAF C[C@@H]1CN(c2cnc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)cn2)C[C@@H](C)N1 169706656 LFADUIRQONUDKK-HZPDHXFCSA-N 443.559 3.815 0 1 IHAF CC(=O)N1CCc2c(c(-c3cncc(Br)c3)nn2Cc2ccc(F)cc2F)C1 204897627 OHNMUBOXUZGFBC-UHFFFAOYSA-N 447.283 3.939 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4[nH]ccc4c3)c2)c2cncnc21 221757691 KFXINDJEDQFHKA-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=N)N)cc3[nH]2)C[C@H](C)O1 586968007 IRHWFLKUXJEOMI-KBPBESRZSA-N 447.568 3.696 0 1 IHAF CCCCCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)N[C@@H]1CCOC1=O 587622624 DTIUOLBOCCXAHU-CYBMUJFWSA-N 433.306 3.585 0 1 IHAF COC(=O)C(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2ccc(S(C)(=O)=O)cc12 587648595 CAHIDCHRNVTSBD-UHFFFAOYSA-N 426.277 3.901 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)NCc3ccco3)c(=O)c3ccccc23)c(O)c1 587664149 BHOWHAHHBJGQKH-UHFFFAOYSA-N 432.480 3.966 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587695458 NSYMPGMEOJHIJZ-RBHXEPJQSA-N 435.120 3.984 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587733765 OPNMSUOIQSJDDB-BIBXISHDSA-N 448.267 3.931 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842284 UBOBFJDNDDMJTB-XYZCENFISA-N 447.757 3.687 0 1 IHAF COc1ccc(-c2cc(C(=O)N[C@H](CN3CCOCC3)c3ccccc3)co2)cc1OC 621431167 WEZZMQLBXRSWCZ-OAQYLSRUSA-N 436.508 3.767 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(C)[C@@H]2CCOC2)c1O 1772647205 POGOIUASGHCZBK-UKRRQHHQSA-N 442.965 3.865 0 1 IHAF C=CC(=O)NC1([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772648080 GKHQYWVFWRHIKE-IBGZPJMESA-N 443.507 3.633 0 1 IHAF CN1C[C@@H](NCc2cccc(Cl)c2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356299748 NXJOTALSWQVIJJ-IRLDBZIGSA-N 442.991 3.500 0 1 IHAF CC1(C)CCc2c(ccc([C@H](O)CC(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)c2O)O1 2356444529 YNBZFDBSBQCJNU-VGSWGCGISA-N 442.508 3.582 0 1 IHAF Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2O)c1F 13474048 FIOMLSVBCKMWIA-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF COc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)N=C4O)cc32)cc1 28883352 NWAQEMKFNBRNFN-WQRHYEAKSA-N 426.519 3.992 0 1 IHAF Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1 36338725 OXLARPQZCNUZOE-PMACEKPBSA-N 443.507 3.516 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 40164283 WVULKSPCQVQLCU-VTZNWNJCSA-N 449.632 3.594 0 1 IHAF endogenous,in-man CS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1 45168183 UJPHPAUMIVSBGL-UHFFFAOYSA-N 440.594 3.987 0 1 IHAF CC1=C([C@H](C)[C@H](C)OC=O)C(=O)C2=C(C1=O)[C@@H]1O[C@@H](C)[C@H](C)c3c(C)c(O)cc(c31)O2 72135106 DPWQFCNWSJVFTQ-AGUSJXOASA-N 426.465 3.576 0 1 IHAF biogenic O=C1N[C@@H](c2ccccc2)COCc2cnnn2CC[C@@H]1Cc1ccc(C(F)(F)F)cc1 95661565 MQMZEWJVMVPOQN-WIYYLYMNSA-N 444.457 3.934 0 1 IHAF CN1CC[C@@H](C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)C1 166649575 FTSCGVYSXOBVBX-HSZRJFAPSA-N 432.568 3.892 0 1 IHAF Cc1cccc(C(=O)N2C[C@H]3C[C@@H](Nc4ccc(C(F)(F)F)cn4)[C@H]2C3)c1-n1nccn1 261171764 TWMWEJVSFZPUFN-BMGDILEWSA-N 442.445 3.705 0 1 IHAF O=S(=O)(/C=C/c1nc2c(Br)cnc(Br)c2[nH]1)c1ccccc1 586923947 BDPXEWWNQQMLOH-VOTSOKGWSA-N 443.120 3.928 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c(Cl)nccc4[nH]3)cc2)cc1 586943656 CTKVPYZZSSFTFJ-UHFFFAOYSA-N 440.912 3.959 0 1 IHAF COc1cc2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)[nH]c2cc1Cl 587120882 ISGYEEPPKZWBKV-UHFFFAOYSA-N 425.798 3.649 0 1 IHAF Cc1nc(N(C)C)ncc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587196437 VOVICRRFUNQDSQ-UHFFFAOYSA-N 442.932 3.849 0 1 IHAF COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517091 GSNDZNTUJYIVFO-FYSMJZIKSA-N 429.513 3.699 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(N)cc3)c(=O)c3ccccc23)c(O)c1 587665449 OZNRXHGINCJPNI-UHFFFAOYSA-N 428.492 3.886 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587771493 SXIOGUJEADQBLQ-KHIZAZIESA-N 429.330 3.799 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)N[C@@H](C)Cc4ccc(F)c(Br)c43)cccc2c1 587812526 ZVBPSPQOAQHDTH-AMXDTQDGSA-N 446.316 3.839 0 1 IHAF COC(=O)c1cnc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc1C(F)(F)F 587867757 DSJMTRZFZIMIHS-UHFFFAOYSA-N 447.295 3.557 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3cccc(F)c3)C2)n1C 653746421 MYIVBWHBNPYKLU-VQIMIIECSA-N 442.564 3.611 0 1 IHAF CC(C)Oc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1CO 962622129 ABYUPGRMARNILO-BEFAXECRSA-N 425.403 3.553 0 1 IHAF CCc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962644788 XCVYUSGFEKHYPP-GHTZIAJQSA-N 437.414 3.855 0 1 IHAF CC(C)(C)OC(=O)N1CC2(CSC[C@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)C1 962729868 KEOKFWVCTVDMHM-MGPUTAFESA-N 442.503 3.512 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 1857533654 JQLHRNUPRKHACL-FQEVSTJZSA-N 444.482 3.507 0 1 IHAF CC(C)CN1C(=O)C[C@H]2C(=C(N)Oc3cc(OCc4ccc(Cl)cc4)ccc32)C1=O 1857646823 IHJJCLDSGQJISS-GOSISDBHSA-N 426.900 3.980 0 1 IHAF O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1CCC(=O)N1CCSCC1 1857769181 PYCAJFMYSOAION-IBGZPJMESA-N 445.947 3.993 0 1 IHAF CN(C)c1ccc(CC(=O)N2CCC[C@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 61895930 CZXWVAQAKBRUSG-IBGZPJMESA-N 432.524 3.942 0 3 IHAF O=C1N[C@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc(Cl)ccc21 61931318 RINQHWPCDPAYQP-LJQANCHMSA-N 435.842 3.911 0 3 IHAF CC(=O)Nc1cc(C(=O)NCc2ccc(F)cc2)ccc1S(=O)(=O)c1ccc(C)cc1 3007817 MVKSKKITFQCEAL-UHFFFAOYSA-N 440.496 3.855 0 1 IHAF COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(NS(C)(=O)=O)c4)n3)c2c1 4257449 CHFAKDLEJQNOSM-UHFFFAOYSA-N 437.525 3.660 0 1 IHAF O=C1C[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)C1 5924726 DWHYSHPLGNQIKP-CALCHBBNSA-N 431.275 3.576 0 1 IHAF COc1cc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2cc1C(F)(F)F 13860769 WOVXLSBTJIJSCI-UHFFFAOYSA-N 449.410 3.709 0 1 IHAF CC(=O)Oc1cc(Br)c(OC(C)=O)c(Br)c1Br 14769498 QNQRPJLIVIJNJY-UHFFFAOYSA-N 430.874 3.825 0 1 IHAF biogenic Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2OCCOc2ccccc2)c1 26399959 FAQQTGBYDMDDRS-UHFFFAOYSA-N 426.538 3.936 0 1 IHAF CCOC(=O)C[C@H](O)C[C@H](O)CC[C@H]1[C@@H](C)C=CC2=CCC[C@H](OC(=O)[C@@H](C)CC)[C@@H]21 40865525 KCCMJEKBHKZTPK-RVTXAWHXSA-N 436.589 3.948 0 1 IHAF O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1ccccn1 43074653 ZITXLUSHUFDGGV-UHFFFAOYSA-N 445.498 3.879 0 1 IHAF COc1cc(CCc2nnc3n2N=C(c2ccc(F)cc2)CS3)cc(OC)c1OC 45244923 DYNFSXKDRBZWHL-UHFFFAOYSA-N 428.489 3.586 0 1 IHAF NC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1 82069531 RSDGWZPKDDDJRH-SECBINFHSA-N 435.324 3.717 0 1 IHAF CCOC(=O)N1CCN(c2nc(NCCC(C)(C)C)c3cc(OC)c(OC)cc3n2)CC1 82129642 NBCMPNCUBRXPMK-UHFFFAOYSA-N 445.564 3.774 0 1 IHAF CSCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@H]1CCCO1 82194046 IRUFMAKPVSBHAR-MSOLQXFVSA-N 448.614 3.597 0 1 IHAF CC1(C)C=Cc2c(ccc3c2NC(=O)[C@]32C[C@]34CN5CCCC[C@@]5(C[C@H]3C2(C)C)C(=O)N4)O1 85551427 MEDWEEBWLKOHES-OQVMAISDSA-N 447.579 3.604 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CCC)[C@H](C)CO2 95688381 COGTYPOCQQQYGQ-JBYIUTFZSA-N 433.593 3.641 0 1 IHAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccccc2F)[C@@H]1CO 95878798 QTMRYFNHJBKWDN-AGRHKRQWSA-N 434.309 3.994 0 1 IHAF CC(C)CNc1nccc(NCCN(C)c2cc(-c3cccc(Cl)c3)nc(N)n2)n1 96906134 PQNOYUJQHSPBEM-UHFFFAOYSA-N 426.956 3.785 0 1 IHAF Cn1c2c(c3ccc(-n4ncc(OCc5ccc(F)cn5)cc4=O)cc31)[C@@H]1CCC[C@@H](C2)N1 113224339 RCKYJIUHSYIXNV-KKSFZXQISA-N 445.498 3.577 0 1 IHAF COn1c(N[C@@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 113831943 BSLCHRBQEGZFJB-HNNXBMFYSA-N 444.963 3.534 0 1 IHAF COCCN1C[C@H](C(C)C)N(c2ccn3ncc(-c4ccc(-c5ncc[nH]5)cc4)c3n2)C1=O 116185334 MGAZHENDYJUEIY-HXUWFJFHSA-N 445.527 3.699 0 1 IHAF CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC3CC3)nc2)c1F 141899211 FIRWVYAOEXPPDZ-UHFFFAOYSA-N 426.901 3.852 0 1 IHAF O=C(O)CCCn1cc(-c2cc(CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144911927 CRPBSGWIDJDMNI-OAQYLSRUSA-N 432.398 3.686 0 1 IHAF CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146753626 PCDHNCIAXVZAIK-UHFFFAOYSA-N 438.509 3.544 0 1 IHAF O=C(N[C@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@@H]1CCCO1 166158217 VZXNRXCCBRFQHT-GMAHTHKFSA-N 432.524 3.860 0 1 IHAF C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@@]5(C)[C@H]4CC[C@]32C)O[C@@]12CCC(CO)(CO)O2 255194279 ALWIMEGFKSOEQI-JVJJTRLFSA-N 446.628 3.801 0 1 IHAF CCc1cc(O)nc(SCc2nc3c(Br)cnc(Br)c3[nH]2)n1 586967056 SQJNLMHAMNYKQP-UHFFFAOYSA-N 445.140 3.833 0 1 IHAF O=C(O)c1cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc2cc1F 587064488 UFMPVSRPXXJORA-UHFFFAOYSA-N 427.819 3.961 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)O2 587410397 SMHKTCGCLDGOLQ-KRWDZBQOSA-N 433.917 3.669 0 1 IHAF COc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C[S@](=O)CC(=O)O 587531786 JSAXVJJGFFDVLH-XJFCNFDWSA-N 442.533 3.788 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587589832 AQVPAAUVCKJPFW-ZJSXRUAMSA-N 436.416 3.739 0 1 IHAF O=C(c1cc(-c2cccc(Br)c2)[nH]n1)n1ncc2ccc(Cl)cc2c1=O 587651391 RZBCJFDIXUTKNC-UHFFFAOYSA-N 429.661 3.891 0 1 IHAF O=C(n1ncc2ccc(Cl)cc2c1=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 587652050 VACTXGPSGAFGEF-GWEVUABKSA-N 444.322 3.931 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587770369 QARZVEFYESIIAZ-GIPWTMENSA-N 432.293 3.647 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C(=O)NCc1ccc(Cl)cc1 587868282 JMHYEJTVWMMROP-UHFFFAOYSA-N 438.793 3.583 0 1 IHAF O=C(Nc1ccc(-c2ccccc2)cc1)c1c(NCc2ccccc2)nc(O)n(O)c1=O 1772616766 KCRZKMFPQRMABX-UHFFFAOYSA-N 428.448 3.718 0 1 IHAF COC1=CCCC(Nc2ncc(F)c(Nc3ccc4c(c3)NC[C@@H](C)O4)n2)=C1NC(C)=O 1772648083 GLLYGWFHJSKBBU-GFCCVEGCSA-N 440.479 3.636 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2nccs2)cc1 1857758938 ADZXNDAYWRNAKE-QGZVFWFLSA-N 441.896 3.701 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)C1CCCC1 2356309448 IFJYKHRQTSEKCB-PKTZIBPZSA-N 429.520 3.699 0 1 IHAF CC1(C)C(=O)CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H](C4=CC(=O)O[C@H]4O)[C@@]3(C)CC[C@H]21 2356558378 XVZCIUKHFNVGBK-YDFGKZCPSA-N 428.569 3.933 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356654376 SZMNSNNCTHEFOE-HAUZZRISSA-N 432.557 3.621 0 1 IHAF CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 4375678 DCBMPWOHVUQSQT-UHFFFAOYSA-N 430.507 3.637 0 3 IHAF aggregator COCCNc1nc(NCCCN2CCCC2=O)c2sc(-c3ccccc3)cc2n1 61906175 WSPZOSMRROMKAU-UHFFFAOYSA-N 425.558 3.841 0 3 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCC(C)(C)CO 772307 QTUXAPJVUPXCIF-FPOVZHCZSA-N 430.932 3.965 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@H](O)CC 4152394 OTDFFURVFZBUJL-MMACOIQUSA-N 434.895 3.857 0 1 IHAF COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N12 15955667 WWFBZEVRTRVXLX-BWKNWUBXSA-N 441.487 3.655 0 1 IHAF biogenic NCCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2c(F)cccc12 26650215 FTZDRXLYCDSWCR-UHFFFAOYSA-N 427.277 3.973 0 1 IHAF O=C(CCc1ccccc1)Nc1cc(Br)ccc1OCCN1CCOCC1 40935751 IWTLCHDPVYLFCT-UHFFFAOYSA-N 433.346 3.731 0 1 IHAF CN(C)C[C@@H]1CCCN1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccccc1F 45228454 LODKORVKKGRLGC-IBGZPJMESA-N 436.531 3.905 0 1 IHAF O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)N2CCC(N3CCOCC3)CC2)cc1 49049559 CFRLSSVLPHTCKF-UHFFFAOYSA-N 442.947 3.921 0 1 IHAF O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)c(F)c1)N1CCCC1 59112832 MEWSMJAOOPXCMF-UHFFFAOYSA-N 435.543 3.823 0 1 IHAF COc1cc(C(=O)Nc2cccc3cccnc23)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O 62178805 QXFYYTSDNCQFTQ-NLZGTENKSA-N 439.471 3.807 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)OC[C@@H]2CCCN2C)C(C)C)cs1 82070411 CGPAIDPJEMJJTP-OXJNMPFZSA-N 445.585 3.601 0 1 IHAF CCCN1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95690745 JELNQRUVVFGWSZ-BSRJHKFKSA-N 445.604 3.641 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 119263906 ILVZNZHXRYGRGV-SXBKITMYSA-N 448.644 3.880 0 1 IHAF in-man COc1cc(OC)c([C@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 169336555 UOAMDMGCBWZRMH-MAUKXSAKSA-N 443.931 3.900 0 1 IHAF O=S(=O)(NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CC2)c1ccccn1 199682748 ROJFAOIYWJTGGZ-RPBOFIJWSA-N 447.604 3.907 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCO[C@@H]2Cn2cc(-c3ccc(F)cc3)cn2)c1 210603067 CTNMMUBGLRNOPX-HSZRJFAPSA-N 443.482 3.953 0 1 IHAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3c(cc2[nH]1)OCO3 586956732 UDTLEVBIIDIJNH-UHFFFAOYSA-N 449.488 3.719 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(Cl)ncnc2[nH]1 587108106 PKNQPKZBEWLMDE-JTQLQIEISA-N 431.827 3.551 0 1 IHAF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2c(Br)cnc(Cl)c2[nH]1 587194127 LZTYKOXNRKIBPB-JTQLQIEISA-N 432.750 3.891 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCc4cc(I)c(OC)cc41)[C@@H](C2)C3=O 587428407 OMIDTZKIHJZRSZ-XOBRGWDASA-N 448.256 3.898 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572318 RUSRNMLLAIVDAY-YKSBVNFPSA-N 436.391 3.521 0 1 IHAF C[C@@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573621 TWFAEFSQVCAUHK-OFNKIYASSA-N 434.404 3.842 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(CCCc3ccc(OC)cc3OC)[nH]c2c1 587928370 FCGPNJAWMSOOJI-UHFFFAOYSA-N 431.558 3.834 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cn(Cc3ccccc3)nn2)N1 962921949 PLIDGNJYOYQBBS-UPVQGACJSA-N 442.475 3.513 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@]3(c4ccccc4C(=O)c4c3ccc(N)c4Cl)c3cccc1c32 963022768 HNCWZWHTQVCTTQ-SHZVTRLKSA-N 429.907 3.812 0 1 IHAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)c2ccccc12 1857558861 UYZKFSPPCSOEJN-UHFFFAOYSA-N 429.586 3.683 0 1 IHAF O=C(NCCCCNCCCNC(=O)c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1 1857745859 SUWFHKJEQZQICO-UHFFFAOYSA-N 431.540 3.569 0 1 IHAF C[C@@H](O)c1onc(-c2cccnc2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2356382998 VTCQLHIFPJANNO-CQSZACIVSA-N 446.429 3.771 0 1 IHAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)c1 61895935 JWAQDUUYZIXZJC-XMMPIXPASA-N 431.448 3.768 0 3 IHAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4051637 GBRUVZCYHHQFOS-QUURXOELSA-N 430.504 3.507 0 1 IHAF COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NCc1ccccc1)CC2 13588116 SSNHBJGTVJIWTN-DEOSSOPVSA-N 430.548 3.990 0 1 IHAF COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC 13820621 VQFIJOMUUDIPOY-QGZVFWFLSA-N 433.346 3.861 0 1 IHAF NCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1 14949277 PTTHTNNSSNKMSD-UHFFFAOYSA-N 444.518 3.889 0 1 IHAF COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCCCC2)OCCO4)cc1 20381780 YFZCKDXTSVZMNW-UHFFFAOYSA-N 440.521 3.838 0 1 IHAF COc1ccc(CNC(=O)[C@@H](C)[C@H]2CCc3c(C)cc(OCC(=O)O)c(C)c3C2)cc1 25203724 FKDGPOLMANDKRE-LPHOPBHVSA-N 425.525 3.833 0 1 IHAF biogenic COc1ccc2nccc(-n3ncc4c3CCN(Cc3ccc5c(c3)OCCO5)C4)c2c1 28703190 GJIIOUDRNPCWST-UHFFFAOYSA-N 428.492 3.759 0 1 IHAF CC1([C@H](C(=O)OCc2ccccc2)N2C(=O)C(C)(C)[C@H]2/C=C/c2ccccc2)OCCO1 28713318 MEDNQSZRVPCKGQ-PPXNOBOXSA-N 435.520 3.812 0 1 IHAF COc1ccc(-c2nc(CCOc3ccc(C[C@]4(C(=O)O)CCCO4)nc3)c(C)o2)cc1 34717792 YYRRZFCGMQUACY-DEOSSOPVSA-N 438.480 3.851 0 1 IHAF COc1cccc(-c2nc(CCOc3ccc(C[C@]4(C(=O)O)CCCO4)nc3)c(C)o2)c1 34717800 PPRCLJWREXFILH-DEOSSOPVSA-N 438.480 3.851 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@H](N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1 40891615 UGELZVZEHRQJAW-ZUOKHONESA-N 446.486 3.541 0 1 IHAF O=C1Cc2c(ccc3c2OC[C@H](CNCC[C@H]2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1 45254393 CBHNJIKFZUSAPH-ZBFHGGJFSA-N 435.499 3.726 0 1 IHAF O=C(Nc1cnc2[nH]ccc2c1)c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F 72181313 YDXPWQSZVREYAP-UHFFFAOYSA-N 448.373 3.788 0 1 IHAF COC(=O)c1ccc2nc(CNc3nncc(-c4c(OC)cccc4OC)n3)sc2c1 95584851 MLHNMWKOSZCZST-UHFFFAOYSA-N 437.481 3.564 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CCC)[C@H](C)CO2 95688377 COGTYPOCQQQYGQ-NJNPRVFISA-N 433.593 3.641 0 1 IHAF CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccccc3)nc2N1CCC(F)(F)F 96272678 KOKNYBBQIVDZCK-OAHLLOKOSA-N 430.434 3.843 0 1 IHAF COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@@]3(C)CO3)n2)n1)OC 139683489 CSHVGXQYZMMSBE-LGGHDYCTSA-N 436.555 3.880 0 1 IHAF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC/C=C\I)[C@@H](c1ccc(F)cc1)C2 169370937 DPMXOIFDTSTMKM-HSGDFJIKSA-N 429.273 3.884 0 1 IHAF CSc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 169689034 LRWUUTZUVUTMSB-KGLIPLIRSA-N 445.547 3.731 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@@H]4CC4(F)F)nc3)C2)cc1 169709234 LMQTYIOPSXTDIA-XERREHJYSA-N 431.483 3.970 0 1 IHAF O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCCCF 206839345 LSMAPVLMYPKANV-MRXNPFEDSA-N 428.869 3.704 0 1 IHAF Oc1nncc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965397 KHEUCJLJRUXADA-UHFFFAOYSA-N 439.888 3.904 0 1 IHAF O=S(=O)(O)c1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984133 INGFUEJSPQUARM-KRWDZBQOSA-N 436.331 3.757 0 1 IHAF O=C(O)CCCC(=O)N1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342361 DOAICDZQUKIJQZ-JOCHJYFZSA-N 441.455 3.506 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350125 JXFNZEHJFGYCPB-RCZVLFRGSA-N 434.419 3.918 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(C(O)(O)C(F)(F)F)=COc2ccc(Cl)cc21 587383031 UZMOCZLUVWZABE-SFHVURJKSA-N 441.789 3.611 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@@H]2C1 587474594 GIPOYUYINSITCB-JYGIUILJSA-N 445.512 3.779 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C)C1=C2CO[C@H](c3ccccc3)OC[C@@H]2ON1 963028034 BKEHIVJMIQBUHO-MZBJOSPHSA-N 445.519 3.507 0 1 IHAF N[C@@H]1C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2cc(F)c(F)cc21 963170531 AXGSVLPQYCAWES-QWQRMKEZSA-N 432.776 3.883 0 1 IHAF Cc1c(O)ccc2c1[C@](c1ccc(C3OCCO3)cc1)(c1cccc(F)c1)N[C@H](C(=O)O)C2 963467752 HHECNQAHHGZGCU-LVXARBLLSA-N 449.478 3.776 0 1 IHAF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963638639 UIMOSPGPYQCPQW-ZYBREQRGSA-N 425.525 3.701 0 1 IHAF O=S(=O)(c1cc(CNc2ccc(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1 1772577506 DOBQHQUTJBLGLE-UHFFFAOYSA-N 437.295 3.905 0 1 IHAF CCCNC(=O)C1CCN(C(=O)c2cc3scnc3n2Cc2ccc(OC)cc2)CC1 1772578497 SPEBJFXZDOGZSX-UHFFFAOYSA-N 440.569 3.533 0 1 IHAF C=CC(=O)Nc1ccccc1Oc1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1 1772646697 YMGOCZZVGKTJLG-UHFFFAOYSA-N 430.512 3.889 0 1 IHAF O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cn3n2)c1)N1CC[C@@H](F)C1 1857596601 JFLRCMPXHORRNM-CYBMUJFWSA-N 439.401 3.707 0 1 IHAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4nnc(-c5cccnc5)o4)c(O)c3c2)cc1 1857601488 DVEKUWVHRMCQRP-UHFFFAOYSA-N 445.460 3.518 0 1 IHAF CCCCn1cnc2c(NCc3cccc(Cl)c3)[nH]c(=N[C@H]3CC[C@H](N)CC3)nc21 1857641838 VLBSNNWBUFJZQV-IYARVYRRSA-N 427.984 3.996 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@@H](O)C[C@@H]1OC(=O)c1c[nH]c2ccccc12 2356624489 XQKLJTSTLMVZHF-LXGSUHORSA-N 445.512 3.797 0 1 IHAF Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCC2(CC1)OCCO2 4100160 NHDWJOSHJHIWNQ-UHFFFAOYSA-N 434.540 3.644 0 3 IHAF CC1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)CC1 5055456 OMNSZWLLJYNPIG-UHFFFAOYSA-N 429.586 3.578 0 3 IHAF CCc1nc2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)CCCc1ccccc1 61904712 ROYURWDEFZXRCS-UHFFFAOYSA-N 444.583 3.982 0 3 IHAF COc1ccc2c3c1O[C@@H]1[C@@]4(OC)CC[C@@]5(C[C@H]4[C@@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 6017997 GUFHEIAUPRGDNQ-QAKCYAQJSA-N 427.585 3.594 0 1 IHAF Cc1nc2ccc(C(=O)NC[C@H]3CCC4(CCN(Cc5cccnc5)CC4)O3)cc2nc1C 11995322 BIVATGDNVBWIIF-JOCHJYFZSA-N 445.567 3.585 0 1 IHAF N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 36216109 SWZLGDBFWBZXTL-ZCYQVOJMSA-N 438.531 3.978 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)[C@@H](O)[C@@H]2O 40862026 KYGXFLIBLYFPAZ-KWOQKUFVSA-N 440.492 3.878 0 1 IHAF biogenic O=C1C(=O)N(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2cccc(Cl)c21 45337407 JAUSUBSDPJVAAM-UHFFFAOYSA-N 441.318 3.851 0 1 IHAF CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 72181191 SGRLHBWTCNLAPB-OAQYLSRUSA-N 441.547 3.958 0 1 IHAF NC(=O)/C=C\c1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 79532742 HVJBIJGJCDCLAM-JFBJCLBTSA-N 446.290 3.783 0 1 IHAF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2ccc(C)cc2)n1 82074416 OPHNTJGGOBNOPG-NRFANRHFSA-N 435.524 3.882 0 1 IHAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c(N)c2)c(OC)c1 84616148 IWXYIWBKMOJDDJ-VOTSOKGWSA-N 442.331 3.643 0 1 IHAF O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)(F)F)nc1 84728141 SUVHWQGAOXKZCQ-INIZCTEOSA-N 429.398 3.818 0 1 IHAF COc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CCCO)c23)cc(OC)c1OC 96931682 NZECNIFZHNYHLY-UHFFFAOYSA-N 439.468 3.775 0 1 IHAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)c(O)c2ccccc21 101997343 XVPJGRCQEICSFQ-UHFFFAOYSA-N 445.928 3.968 0 1 IHAF C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(C#N)c4)ncnc3cc2OC)CC1 141043766 UGJIZSVKWYXVAV-UHFFFAOYSA-N 447.470 3.949 0 1 IHAF O=C(NCCN1CCCC1)[C@@H]1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1 146501197 JBWCSGWKDJOXKJ-LJQANCHMSA-N 435.597 3.787 0 1 IHAF O=C(NCCCN1CCC(c2nc3ccccc3s2)CC1)[C@H]1COc2ccccc2O1 169312205 KHBCMRWRDFLBAO-OAQYLSRUSA-N 437.565 3.822 0 1 IHAF NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C1CCOCC1)C2 210710898 XSHZBPFHJCQVOU-UHFFFAOYSA-N 434.949 3.682 0 1 IHAF COc1cnc2c(Nc3ccc(F)c([C@@]4(CF)N=C(N)O[C@@H]5C[C@@H]54)c3)ncc(F)c2c1 220652886 IXEXTUJLOKGNRT-AVBTWRTFSA-N 429.402 3.558 0 1 IHAF CC(C)c1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1 226126002 WTHXIYPSRHQDSX-VBQJREDUSA-N 438.488 3.529 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3sc(Br)nc3C)[nH]c2c1 587014640 OBJPGUSMKLAWNY-UHFFFAOYSA-N 429.365 3.788 0 1 IHAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1 587075457 DSQYNITYWZTZDT-UHFFFAOYSA-N 428.901 3.901 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2c1 587091679 NHWYMJZJTNMGSX-UHFFFAOYSA-N 428.436 3.597 0 1 IHAF NS(=O)(=O)c1cccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c12 587138771 VFYVMLKHRKWOHQ-UHFFFAOYSA-N 429.404 3.521 0 1 IHAF C[C@]1(c2ccc(N3C(=O)C=CC3=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582495 LOIYOGSETXHDBJ-WIOPSUGQSA-N 427.412 3.699 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587762562 SXIOGUJEADQBLQ-HYSWKAIVSA-N 429.330 3.799 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)O 587792392 KSQGKIHNMCIPIK-GIPWTMENSA-N 438.293 3.858 0 1 IHAF CCOC(=O)c1nn(-c2ccccc2)c(C)c1[C@@]1(C)NC[C@H]2CC(=O)N(C)c3cccc1c32 963033201 QIHSFFGGNUFADT-QUGAMOGWSA-N 444.535 3.674 0 1 IHAF O=S(=O)(Nc1nc(SCc2ccc(O)cc2)n[nH]1)c1ccc(-c2ccccn2)s1 1857608001 WIDKOHFXXLXMBH-UHFFFAOYSA-N 445.551 3.727 0 1 IHAF COC(=O)N1CC[C@@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1 1857646075 WEXHZZJRIINMSI-IDHHARJASA-N 442.387 3.593 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@@H](O)[C@H](CNC(=O)Nc4ccccc4)O3)no2)cc1 2356494547 HGSVDJKWRFIRIK-XJUOHMSHSA-N 437.496 3.623 0 1 IHAF COC(=O)C(=O)O[C@]1(C(C)=O)C[C@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 5883519 BUCYCYBQXGGILI-PVHODMMVSA-N 442.467 3.652 0 1 IHAF CCn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)CCCC2 13586582 KMIKXCSNMIPVHA-CSZVXOJQSA-N 446.591 3.792 0 1 IHAF CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 13737064 AGKVXTQIBHAKGE-IBGZPJMESA-N 428.573 3.810 0 1 IHAF COCCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC)[C@H]1/C=C/c1ccccc1OC 19995740 UULRXMRCEBQSQQ-RNUYPXFPSA-N 445.512 3.695 0 1 IHAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCN(C)CC1 22933694 OCOJRVKTWFTRDH-SREVYHEPSA-N 442.556 3.518 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2ccccc2)nc2scc(C)n12 29131861 FLDAKPUJAWSIBT-UHFFFAOYSA-N 437.521 3.952 0 1 IHAF CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1 36348794 OLMWEURDRXHQBO-UHFFFAOYSA-N 433.468 3.550 0 1 IHAF CCCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 39741200 FZCHYNWYXKICIO-KYALJNTFSA-N 446.584 3.523 0 1 IHAF CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40862229 DHCXGXAMIJPTKP-CQSZACIVSA-N 444.479 3.644 0 1 IHAF CC[C@H]1Cn2c(c(NCc3cccc(O)c3)c(=O)n(Cc3cccc4ccccc34)c2=O)N1 82207309 SBCZNNSLVAZNCR-FQEVSTJZSA-N 442.519 3.733 0 1 IHAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC[C@@H]2CCCO2)c1 96286480 QTMQGFVLXXWUDA-FQEVSTJZSA-N 449.482 3.935 0 1 IHAF CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(c2ccc(-c3cnn(C)c3)cc2F)CC1 103225280 JDWIIAKYRZTKOX-RUZDIDTESA-N 449.574 3.958 0 1 IHAF CC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@@H]2CC2(F)F)c1 114349126 ZZCZGLYROGNMLJ-IRXDYDNUSA-N 425.439 3.886 0 1 IHAF CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@@H]3CCC(=O)NC3)nn2C2CCOCC2)c1 169707123 YENPLDCIWFRPQN-MRXNPFEDSA-N 446.498 3.868 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1cc(Cl)c(O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1F 261117167 IYMKODKEQSXEDZ-YARKZXGKSA-N 432.945 3.609 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cnc5ccccc5c4[nH]3)cccc12 586942227 TYNAFNNJRJJSBL-UHFFFAOYSA-N 431.521 3.809 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc3c(c1)OCO3)([C@@H](O)c1ccc3c(c1)OCO3)O2 587407426 IIMGREKUQAZSJR-LOSJGSFVSA-N 447.443 3.629 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CSc1nnnn1-c1ccccc1)(c1ccc[nH]1)O2 587408101 FIFAKEMLDPPZND-JOCHJYFZSA-N 432.509 3.534 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12c1ccc2c(O)nc(O)nc2n1 587562560 FOZHNJJARWRYPP-LMAWJSHRSA-N 449.551 3.964 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607133 KQQDFCRGAYKJNY-REWPJTCUSA-N 440.473 3.515 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587727384 BYMJDWJXFZDGDR-PRWKNARSSA-N 448.267 3.931 0 1 IHAF CCOc1ccc([C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1CN(C)C 962658574 DJQWOMNKSBJVKD-OZXSUGGESA-N 433.552 3.883 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cc(C)n(C)n1)N2C(=O)OC(C)(C)C 962700320 ASSDYDUWICPANJ-AUSIDOKSSA-N 429.492 3.608 0 1 IHAF COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc2c(c1)OCO2 1857539284 KJLIRGDIHDNRBJ-XMHCIUCPSA-N 442.878 3.713 0 1 IHAF COc1ccc2c(n1)CCN(C(C)=O)[C@H]2C(=O)Nc1ccc(OCc2ccccc2)cc1 1857587198 CSFJVZLRNLQEMH-XMMPIXPASA-N 431.492 3.754 0 1 IHAF FC1(F)CC[C@H](N=c2nc(-c3cccc(Cl)n3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857649159 WFTCEDYVKXKHBE-QWRGUYRKSA-N 430.837 3.630 0 1 IHAF O=C(Nc1ccc(CCN[C@H](CO)c2ccc(O)c3nc(O)ccc23)cc1)c1ccccc1 1857774220 SMXILLZGFWFHSJ-JOCHJYFZSA-N 443.503 3.764 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cc([C@H]2CCCN(C(=O)CCc3ccccc3)C2)on1 61896697 MHTAXSVQNHIZAJ-SFHVURJKSA-N 447.491 3.994 0 3 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(F)c(F)c2)C[C@@H]1C 2459385 AYHDZSOSNJYSAN-VIFPVBQESA-N 445.285 3.826 0 1 IHAF COc1cc(C[C@]2(CCC(=O)N3CCCC[C@@H]3c3cccnc3)CCC(=O)N2)ccc1F 11785708 VJNJRHQIEWKZCN-PXDATVDWSA-N 439.531 3.955 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502702 SOAAQDRMUAREJG-SZMQAZDQSA-N 438.605 3.860 0 1 IHAF CC(C)NC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NC(C)C)nc2)cn1 43079257 NHJZIHPZXKZCEU-UHFFFAOYSA-N 426.565 3.751 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1 49110403 NXPQBVTVDAZRRT-ZBFHGGJFSA-N 448.417 3.850 0 1 IHAF NS(=O)(=O)c1cc(C(=O)Cn2c(Cc3ccccc3)nc3ccccc32)ccc1Cl 64527587 UUAIBIWLOHLXLK-UHFFFAOYSA-N 439.924 3.811 0 1 IHAF Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 66077086 DDFSQXFBHZHGHD-UHFFFAOYSA-N 443.555 3.638 0 1 IHAF Cc1[nH]c(/C=C2\C(=O)N(CCCN(C)C)c3ccc(Cl)cc32)c(C)c1C(=O)N(C)C 71295404 GCCNSHPICPBPQD-AQTBWJFISA-N 428.964 3.826 0 1 IHAF O=C(C[C@@H]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCCCC(F)(F)F 95580037 GELMVQBWAPVGHJ-ZYQPHWHESA-N 440.462 3.592 0 1 IHAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CC2CCCC2)[C@@H](C(=O)Nc2ccccc2)[C@@H]1CO 95881822 QEPNFHJXKIVVNT-IFPSDORXSA-N 447.579 3.674 0 1 IHAF CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(C)cc32)N1C(=O)c1ccc(Cl)cc1 96908991 XWJZGWHAOUQLDZ-AVRDEDQJSA-N 444.940 3.599 0 1 IHAF CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4oc3=O)o2)cc1 103195828 PYTJKXVYIGIGMD-UHFFFAOYSA-N 436.449 3.532 0 1 IHAF CS(=O)(=O)N(Cc1cccc(F)c1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148356722 OVERNVXALKTLQP-LJQANCHMSA-N 426.513 3.756 0 1 IHAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C4(c5ccccc5)CC4)cc23)c1 167112869 NYBYFPMEAPNASU-UHFFFAOYSA-N 432.505 3.548 0 1 IHAF Cn1nc2c(c1-c1ccccc1)-c1nc(Nc3ccn(CCN4CCCC4)n3)ncc1CC2 169702279 QXNWQMXMRDSICW-UHFFFAOYSA-N 440.555 3.679 0 1 IHAF C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)n(-c2ccccc2)n1 169707146 BFVIBUAQMFWVQQ-DYVFJYSZSA-N 428.414 3.879 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@@H]4CC4(F)F)c3)C2)cc1 169709184 NYUDTEMDIGEGOT-UQASEVPWSA-N 431.483 3.970 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@H](C)[C@H](O)c1ccccc1 299875935 DUFTVRNELLJIQD-RHVZQVPXSA-N 442.600 3.757 0 1 IHAF O=C(c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1)N1CCC(O)CC1 473156146 SRIZGICLRNRPIU-UHFFFAOYSA-N 432.324 3.517 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cncc(OC)c4[nH]3)ccc2s1 587034850 ZPIHHSSBPLLKJT-UHFFFAOYSA-N 440.481 3.513 0 1 IHAF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1nnnn1C 587516527 CXOOBGYYFAOGGT-NRFANRHFSA-N 434.496 3.773 0 1 IHAF CC(C)(C)OC(=O)N1CC(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587657395 VOVBVTVQRFZPKL-UHFFFAOYSA-N 441.434 3.849 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccccc2NC=O)N1 587741129 GAVKHGQNUFWOSC-MPBGBICISA-N 435.293 3.799 0 1 IHAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cccc(-c3cccc(OC)c3)c2)c1OC 587926805 OTFXEIURGJENCB-UHFFFAOYSA-N 439.464 3.672 0 1 IHAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](Cc2cnccn2)(c2ccccc2)N1 962701741 KLOLSXJJFVUHIS-FPOVZHCZSA-N 431.389 3.720 0 1 IHAF O=C(O)CCN(Cc1cccc(C(F)(F)F)c1)Cc1ccc(C(=O)O)c(C(=O)O)c1 1772572191 QXAYKQMBJZNAGV-UHFFFAOYSA-N 425.359 3.579 0 1 IHAF N=c1[nH]c(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1 1857558915 FCMDHWCYTXEYLY-UHFFFAOYSA-N 447.543 3.972 0 1 IHAF O=C(NCc1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)c1ccc(F)cc1 1857562484 OCMDGUYVCQFMLQ-UHFFFAOYSA-N 432.904 3.888 0 1 IHAF COc1ccc(Sc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857583201 JDUGQMYBPCNBEU-CYBMUJFWSA-N 433.541 3.554 0 1 IHAF CC1(C)C[C@@H](NC2CCOCC2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 2356873514 ZFGXPYRWNNHNIQ-DDOAZUFRSA-N 443.632 3.583 0 1 IHAF CCCCN1C(=O)[C@@H](CC(=O)NCCCCc2ccccc2)CC(C(=O)N(C)C)=C1C 61923416 JICHARXBDOSQRI-OAQYLSRUSA-N 427.589 3.526 0 3 IHAF CN(C)CCNC(=O)c1cccc2ccc(-c3ccc(I)cc3)nc12 27316440 JEZMOYQCNKVDOS-UHFFFAOYSA-N 445.304 3.798 0 1 IHAF COc1cc(CN2c3ccccc3S(=O)(=O)N(C)c3cccnc32)cc(OC)c1OC 28637404 AFTLIICPHXFALZ-UHFFFAOYSA-N 441.509 3.584 0 1 IHAF CC1=C(C(=O)N2CCC[C@H]2c2nc[nH]n2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 45393066 NDTQGULUSYBIBF-MAUKXSAKSA-N 444.326 3.961 0 1 IHAF Cn1cnc2cc(Cl)c(NCc3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O 72107400 IXNDCZWIQYIAQN-UHFFFAOYSA-N 433.899 3.524 0 1 IHAF CC(C)Cc1nc2c(NCCc3ccc(F)cc3)ncnc2n1CCCN1CCCC1=O 82187428 YLZONBGIFXEOMT-UHFFFAOYSA-N 438.551 3.831 0 1 IHAF O=C1CCCN1C1CCN(CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1 95563100 ARTHMYMZKYCXTE-UHFFFAOYSA-N 438.553 3.949 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 96175378 STALVGVRTWPADS-MGPUTAFESA-N 448.548 3.555 0 1 IHAF CN(C)CCCNc1nc(-c2ccccc2NC(=O)CN2CCCC2)nc2ccccc12 96908894 CQJRGIUPIUIECE-UHFFFAOYSA-N 432.572 3.695 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@@]3(C)[C@@H]1C2 100772855 GEOMINBWFXSCOW-GGQYPGDFSA-N 444.524 3.631 0 1 IHAF endogenous,in-man O=S(=O)(Nc1ncccn1)c1ccc(Nc2ncnc3c2sc2ncccc23)cc1 118793591 QGDSMDSXNBQSLW-UHFFFAOYSA-N 435.494 3.574 0 1 IHAF Cc1ccsc1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1 145883615 WONJGEIYUNVMCG-GOSISDBHSA-N 436.585 3.574 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CC1 148550276 DIHDOEPIEZJBQM-AWEZNQCLSA-N 426.460 3.512 0 1 IHAF CCOc1cc([C@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687175 IDLFQAFYIQKWNJ-GOTSBHOMSA-N 447.487 3.887 0 1 IHAF 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[C@@H]12 238736284 RUABDWHGFBIFOR-FXFUMHIISA-N 433.589 3.638 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[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 255193231 AGBXWSGAAUEMJF-FPYMFPNISA-N 432.601 3.910 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 299880510 MJVUWJGNYHMQQJ-VXKWHMMOSA-N 447.535 3.984 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(OC)c(Cl)cc4[nH]3)c2)o1 586923394 JXIZHRYBOWQKFU-UHFFFAOYSA-N 432.889 3.811 0 1 IHAF CC(C)COc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1Br 586931217 NZVDZRGVYAUFMU-UHFFFAOYSA-N 438.347 3.816 0 1 IHAF Cc1c(I)cnn1[C@@H](C)c1nc2cc(-n3cccn3)c(F)cc2[nH]1 587182018 KXOTVRLPBTWWPR-JTQLQIEISA-N 436.232 3.607 0 1 IHAF O=C(O)CCN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587338556 OJVCWEDHEZZSPH-RDGATRHJSA-N 447.418 3.607 0 1 IHAF COc1ccc(Cn2cc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)nn2)cc1 587582129 OLTJKTWAKGLNPV-WIOPSUGQSA-N 443.459 3.918 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608097 JNNANOYGTNTUKB-SQJMNOBHSA-N 448.427 3.584 0 1 IHAF O=C(CNc1nc2ccccc2s1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662073 UGJYETDNMDCCKR-UHFFFAOYSA-N 430.464 4.565 0 1 IHAF O=C(CO[N+](=O)[O-])N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Cl)cc1 653726365 COONPXBJCLAYNZ-MRXNPFEDSA-N 438.665 3.989 0 1 IHAF CCOC(=O)NC(=O)C[C@@]1(C)c2c(C)cccc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963842262 WRGOKLMLIDMQDJ-MWTRTKDXSA-N 448.516 3.510 0 1 IHAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@H]1O 2356308811 AOTYVNZEUUZDSF-FQXKMVGKSA-N 429.605 3.508 0 1 IHAF CC(C)NC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356483559 OYVBJTTUCKSPOW-KYXZAKJKSA-N 444.616 3.534 0 1 IHAF COc1ccc(COC[C@@H]2[C@@H](O)CC[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 2356507696 ZVOWBNRTVCGAKR-QYZOEREBSA-N 432.513 3.801 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12C[C@@H](O)[C@H](C)CO2 2356574767 MHNJMWLWHYJLNF-ZHLRCXNLSA-N 446.628 3.656 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(O)CO2 2356693444 ILVZNZHXRYGRGV-HRRLVOEFSA-N 448.644 3.880 0 1 IHAF COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](c3noc(-c4ccc(C)cc4)n3)C2)c1 201476418 RGWDVQKOWLZDLA-QGZVFWFLSA-N 443.525 3.631 0 3 IHAF CCCOC(c1ccccc1)(c1ccccc1)[C@@H](Oc1nc(OC)cc(OC)n1)C(=O)O 1890490 JRJABVRRPWBSPB-NRFANRHFSA-N 438.480 3.696 0 1 IHAF COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCCC[C@H]3C)c3ccccc3C(=O)N1CC2 4134254 QHKINWQTRZLFQX-QQTNTEGQSA-N 434.536 3.942 0 1 IHAF Clc1ccc(-n2cccc2CN2CCOc3ccc(CN4CCOCC4)cc3C2)nc1 12127323 DPNUOGHJHAUXJS-UHFFFAOYSA-N 438.959 3.753 0 1 IHAF COc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832280 GGMUVWGZVYLWFZ-UHFFFAOYSA-N 426.436 3.639 0 1 IHAF COc1ccc(-c2nc(CCOc3ccc(C[C@@]4(C(=O)O)CCCO4)nc3)c(C)o2)cc1 34717793 YYRRZFCGMQUACY-XMMPIXPASA-N 438.480 3.851 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3Cl)nncc2c1-c1ccccc1F 36088280 STGQCZPVHDLHAH-UHFFFAOYSA-N 435.850 3.958 0 1 IHAF CC1=CCC[C@H]2[C@@](C)(CC/C(C)=C/C[C@@]3(O)C(=O)O[C@@H]4[C@@H](O)CO[C@@]43O)[C@H](C)CC[C@@]12C 38908588 GUGKETBJPXLNIM-DASHNJABSA-N 448.600 3.638 0 1 IHAF CC(C)NC(=N)c1cc(OCCCCCOc2ccnc(C(=N)NC(C)C)c2)ccn1 43072651 LJUDICUZYPUJMD-UHFFFAOYSA-N 426.565 3.751 0 1 IHAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccncc2)C1 45288698 JNHBAFRNPAUMRQ-VGOFRKELSA-N 429.524 3.903 0 1 IHAF O=S(=O)(c1ccccc1)N1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72102104 UBWKWKUPEMVEIC-QFIPXVFZSA-N 427.957 3.831 0 1 IHAF CCC(CC)Cn1cc([C@@]2(c3cccc(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cn1 72182744 YZUUNTCUAMHFQT-XMMPIXPASA-N 434.519 3.551 0 1 IHAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCOCC2)nc1-c1ccccc1 82133853 CVWWNZRFWFYOGI-UHFFFAOYSA-N 442.441 3.929 0 1 IHAF Cc1nc(-n2ccc(NC(=O)c3ccccc3)cc2=O)sc1C(=O)NCc1ccccc1 103230917 HQBAPTGULWUDNR-UHFFFAOYSA-N 444.516 3.785 0 1 IHAF CC(C)Oc1ccc(-c2nnc(-n3ncc4c3CCN(CCC(=O)O)C4)s2)cc1Cl 118091236 CZXYOOLBXQXLHT-UHFFFAOYSA-N 447.948 3.664 0 1 IHAF Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(C#N)cc2)c2cc[nH]c2c1=O 146728590 FWAXKLKCAFENCG-UHFFFAOYSA-N 434.477 3.569 0 1 IHAF COc1cccc([C@]2(O)CCCC[C@@H]2N2CCC3(CC2)C(=O)NC[C@@H]3c2ccccc2)c1 169361314 WLSHLUSAEVHZGP-ONBPZOJHSA-N 434.580 3.821 0 1 IHAF CCOc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1 198440184 GQLFXJQBKCWVBN-UHFFFAOYSA-N 433.921 3.924 0 1 IHAF COC(=O)[C@@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@H]2CC[C@H]1N2C 254091695 CBJOUDDJDVEZLS-CGXNFDGLSA-N 427.928 3.737 0 1 IHAF Brc1c[nH]c2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)nc-2n1 587000836 RYRKMHQVYPCAAD-UPHRSURJSA-N 438.079 3.771 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cccc(Br)c2[nH]1 587121052 PMFMFLPYUXLKLA-UHFFFAOYSA-N 440.223 3.749 0 1 IHAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2cc(C(=O)O)nn12 587346714 MXQNTYQHNGZACG-XUZZJYLKSA-N 447.422 3.855 0 1 IHAF CC(C)([C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)N1C(=O)c2ccccc2C1=O 587582538 MDZFXIYIJWQQSA-SIKLNZKXSA-N 429.428 3.797 0 1 IHAF CCOC(=O)C[C@H](C[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)C(=O)OCC 587599743 ZTMJXJBMCDBBCB-QQQUVDROSA-N 442.464 3.635 0 1 IHAF CCOc1ccc(-c2nn(C(=O)C3CCN(C)CC3)c(=O)c3ccccc23)cc1OCC 587670975 XGJJZFDJUARFJB-UHFFFAOYSA-N 435.524 3.843 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776308 XFKHLFOLOBLUJU-MPBGBICISA-N 441.341 3.728 0 1 IHAF CCCCN1C(=O)[C@]2(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c2ccccc21 962697213 FUJBIWZIWJKTAP-UTKZUKDTSA-N 436.405 3.834 0 1 IHAF CC1CCN(C(=O)Cn2cc([C@H]3NCCc4c3c(C(C)C)nn4C)c3ccccc32)CC1 962912822 ASIVSIOUXDZVDG-AREMUKBSSA-N 433.600 3.992 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H]([C@@H](C(=O)c2ccccc2)c2ncc[nH]2)N1 962979283 SDZVCLPYECUIKB-ZVZYQTTQSA-N 431.826 3.648 0 1 IHAF Cc1c(O)ccc2c1[C@](Cn1c(=O)sc3ccccc31)(c1ccccc1)N[C@H](C(=O)O)C2 963549126 IZMBVTZWDCGMDA-BVZFJXPGSA-N 446.528 3.620 0 1 IHAF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@](C)(O1)[C@@H]1CCC[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 1772608861 NPVSBJCCCCHRKG-FDPHBAIQSA-N 428.525 3.519 0 1 IHAF C[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCc4scnc4C3)c2cn1)c1ccc(F)cc1 1772641810 ZBXQDPIKTJWEKN-GFCCVEGCSA-N 437.504 3.999 0 1 IHAF CCOC(=O)C1=CN(C(=O)c2ccccc2)C=C(C(=O)OCC)C1c1ccccc1OC 1857571016 UNFOVQDPAYDMRU-UHFFFAOYSA-N 435.476 3.829 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCNC(C)=O)cc21 1857599321 ZLMGXYQHIKLJQZ-UHFFFAOYSA-N 429.520 3.855 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@@H](OC(=O)CCCCCC(C)C)C=C(C(=O)O)C[C@H]1OC(C)=O 2356447000 IYKQKWMXKIFAHF-DYXWJJEUSA-N 438.517 3.729 0 1 IHAF c1ccc2ncc(CNC[C@@H]3Cn4c(-c5ccc6c(c5)OCCO6)cnc4CO3)cc2c1 2356472906 MLYUPJHFCWARPR-HXUWFJFHSA-N 428.492 3.558 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C 2356503656 PBLXVDNSLUFVHF-LOMOIVHBSA-N 446.628 3.944 0 1 IHAF COC[C@@H]1CCN(Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn23)C1 15074520 GAYIHJJBXFHGHP-QGZVFWFLSA-N 438.959 3.655 0 3 IHAF COC(=O)[C@]12C=C3CC(c4ccc(OC)cc4)=C3C(=O)N1Cc1[nH]c3ccccc3c1C2 96018511 VVPXTRBXIQNYLZ-AREMUKBSSA-N 426.472 3.771 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OC)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4153882 WRMITBKVIRANBZ-PAWFTSLBSA-N 440.540 3.709 0 1 IHAF Cc1cc2nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c3ccc(F)cc3)n2n1 13889353 CGLXNVQUOCKSHG-RKQNLGICSA-N 427.476 3.567 0 1 IHAF CC1(C)[C@@H](O)c2ccccc2O[C@@H]1N1CCN([C@@H]2Oc3ccccc3[C@@H](O)C2(C)C)CC1 23478201 ZSJUBUVTEVETSJ-WAPCQROESA-N 438.568 3.561 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc([C@H](C)NC(C)C)s1 28827379 LBRVZRHWWSHEBP-GUYCJALGSA-N 438.544 3.946 0 1 IHAF CC(C)[C@]12C[C@H](OC(=O)CO)[C@](C)(O1)[C@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C=C/c1ccccc1 43205517 GACOFEKSDCOVMV-SXLDPMEESA-N 442.552 3.765 0 1 IHAF O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C(=O)N5CCCC5)cc4s3)c(F)c2)C1 73161213 WCVVWIDYYFKAJS-UHFFFAOYSA-N 439.512 3.855 0 1 IHAF O=C1NCCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(F)ccc32)CC1 95547973 PZHUDBDNTWZLRQ-VWNXMTODSA-N 440.538 3.574 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95873706 FXYBJZPRFFBYNJ-ZNZIZOMTSA-N 445.538 3.953 0 1 IHAF CCCCc1c(C(=O)NCc2ccnn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 96273294 BFZKUGYMHBDRMZ-UHFFFAOYSA-N 435.557 3.705 0 1 IHAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(Cl)s1 101161389 QJAVXFUSSGAEFL-LLVKDONJSA-N 433.917 3.712 0 1 IHAF Cc1c(C2COC2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1-c1nc(C2CC2)no1 147039096 QSUGARZWUOPBOO-UHFFFAOYSA-N 429.498 3.991 0 1 IHAF COc1ccc([C@H]2C[C@@H]2COc2nc3cccnc3cc2[C@H]2CCCN(C(C)=O)C2)nc1 149499929 KDJBOXFYCVDLKX-NSHGMRRFSA-N 432.524 3.942 0 1 IHAF O=C(N[C@H]1CC[C@H](c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCCO1 166145069 DFGBXHILEMKPIA-FRGLQRNOSA-N 434.540 3.951 0 1 IHAF CSc1nn(-c2cc(F)cc(F)c2)c2cc(N3CCN(C4CCNCC4)CC3)ccc12 169706037 GWPFNFRIGXDECK-UHFFFAOYSA-N 443.567 3.900 0 1 IHAF CC1=NC(=O)N[C@@H](c2ccc(OCCOc3cccc4ccc(C)nc34)cc2)[C@H]1C(=O)O 169720058 RTUQYAJUQMFYDS-UNMCSNQZSA-N 433.464 3.927 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCC[C@H]4COc5ccccc5O4)ncc23)ccn1 219748187 YQWHZAUXSLOBHZ-INIZCTEOSA-N 430.468 3.680 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NC[C@@H]4CCN(Cc5ccccc5)C4)ncc23)ccn1 261083111 CAVJYWLNESXNMT-IBGZPJMESA-N 441.539 3.972 0 1 IHAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1ccnnc1 299835562 XJKKUMGGCRZLGE-UHFFFAOYSA-N 441.495 3.733 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587411932 GIEHYTPNINNYAK-YCRPNKLZSA-N 430.298 3.783 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587741745 IEZCXVZGVZPJJI-ZUOKHONESA-N 435.337 3.953 0 1 IHAF CCOC(=O)C[C@H](C[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21)C(=O)OCC 587792682 CECWXZIFWVVXKG-HKMRUAMVSA-N 444.341 3.860 0 1 IHAF O=C(Cc1ccccn1)Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1 1772614767 NYTDMOVVPIWJHS-UHFFFAOYSA-N 434.584 3.924 0 1 IHAF CCOc1cc(N2CCC3(CC2)C(=O)Nc2ccc(Br)cc23)nnc1Cl 1857534742 QCZMTKXQKSZTLS-UHFFFAOYSA-N 437.725 3.782 0 1 IHAF COc1ccc2c(c1)CC[C@H](Cc1cc[n+](Cc3ccccc3Cl)cc1C(N)=O)C2=O 1857538173 HXYXAQPAPPYGSB-GOSISDBHSA-O 435.931 3.771 0 1 IHAF COc1ccc([C@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@H]2COC(C)=O)cc1O 2356578109 FWNLFZFNVPGCRC-RCDICMHDSA-N 438.432 3.953 0 1 IHAF Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)C(=O)N3CCOCC3)cc2c1 8586225 UODRUOIDSJVNFF-UHFFFAOYSA-N 425.916 3.944 0 3 IHAF O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(OC(F)(F)F)cc1 95565539 KFERYVMHWHGBMD-UHFFFAOYSA-N 448.445 3.707 0 3 IHAF COC[C@H](C)NCc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 12026079 ACIFSDKVAYNCNV-SFHVURJKSA-N 438.547 3.834 0 1 IHAF COc1cc(I)ccc1OC[C@H]1CN(Cc2ccccc2)CCO1 13579607 ZUEUSOPEOZVFIR-QGZVFWFLSA-N 439.293 3.580 0 1 IHAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@H]2C1 25199726 LRDPQHXVOTYUAX-WMZHIEFXSA-N 449.551 3.840 0 1 IHAF biogenic CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@@]4(C)[C@@H]3CC[C@]12C 26391692 VIEAYNHJEKMQJK-SHNLOOGUSA-N 448.648 3.933 0 1 IHAF CCO/C(O)=C1\C(C)=NC(Cn2ccnc2)=C(C(=O)OC)[C@@H]1c1ccccc1OC(F)F 27724530 LNKDIPPYCQFNAZ-DTBMRADHSA-N 447.438 3.976 0 1 IHAF Cc1noc(=O)c2ccc(NC(=O)[C@](O)(C[C@@H]3CCc4ccccc43)C(F)(F)F)cc12 28465251 WGSIGPYXHNEBKE-LHSJRXKWSA-N 432.398 3.848 0 1 IHAF CCN1CC(=O)N2[C@@H](c3ccccc3Br)c3[nH]c4ccccc4c3C[C@@H]2C1=O 49070552 LBLTUIPDXNIWQO-NQIIRXRSSA-N 438.325 3.635 0 1 IHAF CC[C@H]1C(=O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117113 QXBUTSUGXHNWCN-XLIONFOSSA-N 433.957 3.588 0 1 IHAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@@H](c1cccs1)C(c1ccccc1)=NN2c1ccccc1 72118259 BFIPOLFUYLCSSR-IBGZPJMESA-N 444.516 3.545 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](CO)CSCc3ccccc3)cs2)c1 82084495 PZUIRAWTDUWKQK-KRWDZBQOSA-N 444.578 3.851 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N2CCCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82153849 BKJWKRRCGFUQJV-UHFFFAOYSA-N 429.524 3.595 0 1 IHAF COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1 96270635 MRZXGFAYAQXVTL-UHFFFAOYSA-N 427.564 3.930 0 1 IHAF O=S(=O)(c1ccc(F)cc1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(F)c2)cc1 100101712 APEALOOACGVLMX-JKHIJQBDSA-N 426.488 3.760 0 1 IHAF COc1ccccc1N1CCN(CCNC(=O)CC23C[C@H]4C[C@@H](C2)C[C@](C)(C4)C3)CC1 100840439 GMQIRCYDFOUIEG-ZBDAUQGMSA-N 425.617 3.930 0 1 IHAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccc(Cl)cc21 101077519 QENHUICVZOYUIM-UHFFFAOYSA-N 445.928 3.968 0 1 IHAF CCc1cc(C)cc(CC)c1-c1c(OCOC(=O)C(C)(C)C)n2n(c1=O)CCOCC2 103274634 IOIIXNVAOOOULT-UHFFFAOYSA-N 430.545 3.706 0 1 IHAF Cc1ccc(N2CCc3ncnc(N[C@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)nc1 114998330 JYXGOVPRQNIYKV-QGZVFWFLSA-N 444.461 3.692 0 1 IHAF COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1 144932660 SQFDTJDOPKUHOK-VBKZILBWSA-N 446.910 3.516 0 1 IHAF COc1cc(S(=O)(=O)c2cccc([C@@H](O)C(F)(F)F)c2)cc2c3c(oc12)CCNC3 147580351 IVFNTNKZFGIYIS-LJQANCHMSA-N 441.427 3.516 0 1 IHAF CCOc1cc([C@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687199 YZESJOSEJKOJRJ-VXKWHMMOSA-N 433.460 3.578 0 1 IHAF CCN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCC(OC)CC1 201234347 GGFKADSGLCZWRD-FNEQHPHYSA-N 428.536 3.729 0 1 IHAF Cc1ccc(-c2noc(C3CC4(CC(O)C4)C3)n2)cc1NC(=O)c1cnc2ccccn12 206112438 CXAIUYZBLYTVTR-UHFFFAOYSA-N 429.480 3.964 0 1 IHAF COc1ccccc1C1(c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)CC1 221406573 SPSJPIHSQWRVHU-GOSISDBHSA-N 445.567 3.885 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2 255263960 RYCUBFVMMAWZKH-QXFSRAFJSA-N 448.644 3.735 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(C3=CCOCC3)cc12 299827012 NBQMQFRPAJCJKY-DEOSSOPVSA-N 430.439 3.781 0 1 IHAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1 473136390 QSKKYTJTKOLUML-UHFFFAOYSA-N 445.882 3.921 0 1 IHAF O=C(Cc1ccsc1)N1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)C[C@H]2CCCC[C@H]21 587027936 UOKOIPCMCKCAIL-YSGRDPCXSA-N 433.541 3.675 0 1 IHAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587116272 BIGXRCRQDJCKLY-UHFFFAOYSA-N 432.733 3.929 0 1 IHAF Cc1cc(-c2nc3cc(OCCN(C)C)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587124748 LTGWBHPAJARNRQ-UHFFFAOYSA-N 442.463 3.740 0 1 IHAF O=C1COc2cc3[nH]c(-c4sccc4S(=O)(=O)Nc4ccc(F)cc4)nc3cc2N1 587167063 GYIXHMWWRVKHSS-UHFFFAOYSA-N 444.469 3.562 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCO4)[C@H]2CCCO[C@H]2C1(C)C 587240514 VDOQQSGPQMSJAC-PIPLOTLNSA-N 429.517 3.889 0 1 IHAF Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2c(C(=O)O)cnn12 587344049 FICRFUCSIBQKGQ-HYBUGGRVSA-N 447.422 3.855 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CN(Cc1ccccc1)C(=O)C21CC1 587582504 LQQVWSGCBJCOGE-HFZDXXHNSA-N 427.456 3.915 0 1 IHAF CCOc1ccc(-c2nn(C(=S)N[C@@H](C)COC)c(=O)c3ccccc23)cc1OCC 587672061 XJSMFRACGIUIOY-HNNXBMFYSA-N 441.553 3.618 0 1 IHAF C/C=C\C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587750970 VRPNAOWLUBSWAO-FYPVRKPOSA-N 437.353 3.873 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(Cl)s2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962637473 WZORRCRZKUMSDI-QKVFXAPYSA-N 437.945 3.671 0 1 IHAF COc1ccc2c(c1)OC(=O)C[C@@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955371 KQGDCCAKWMPZOM-JOCHJYFZSA-N 433.426 3.918 0 1 IHAF COC(=O)[C@@H](C(F)(F)F)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959883 RDHWAGWHLSXXPW-GDBMZVCRSA-N 425.369 3.924 0 1 IHAF COc1ccc([C@@H]2Oc3cc(OC)ccc3[C@]3(NCCc4ccc(O)cc43)C2=O)c(OC)c1 963352176 KFOALQNBGDZUQI-AZGAKELHSA-N 447.487 3.510 0 1 IHAF O=C1OCc2c1ccc(N1CCCC1)c2NS(=O)(=O)c1ccc(Br)cc1 1857651038 WFRLZNVKCOAGTL-UHFFFAOYSA-N 437.315 3.521 0 1 IHAF COC(=O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2 2356407362 BSQRAVAAYWIKPK-IBGZPJMESA-N 442.464 3.961 0 1 IHAF CC1(C)CCc2c(ccc([C@H](O)CC(=O)c3cc4c(cc3O)O[C@@H](C(C)(C)O)C4)c2O)O1 2356444528 YNBZFDBSBQCJNU-VGOFRKELSA-N 442.508 3.582 0 1 IHAF CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)s1 4092809 SHQKJEBIYIVBOO-UHFFFAOYSA-N 426.527 3.980 0 3 IHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 772978 DMAWDWDUXWPKQO-CTNGQTDRSA-N 446.931 3.584 0 1 IHAF CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@@H]1C(=O)NCCO 4213672 GTRMFBXSGQOHEQ-MSOLQXFVSA-N 427.339 3.580 0 1 IHAF CCCCO[C@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 4612102 LCRANMBOMIXCGK-LEOXJPRUSA-N 430.589 3.631 0 1 IHAF CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1 59029097 WCNMMPUKVKKLKP-UHFFFAOYSA-N 433.618 3.750 0 1 IHAF CC[C@@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CF 82065714 AOJBSSMKYSUQOJ-JZWVFAODSA-N 441.547 3.557 0 1 IHAF CCCCN(CCCC)CCNC(=O)CNC(=O)c1csc(Nc2ccccc2)n1 82084917 JZLOHUMPPJEERW-UHFFFAOYSA-N 431.606 3.635 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ncccc1Cl 146074370 HHKYOWZVZIELFZ-WMLDXEAASA-N 430.936 3.572 0 1 IHAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3c(c2)C(=O)CC3)c2cc[nH]c2c1=O 146755887 BFWAFILUMUPGBG-UHFFFAOYSA-N 448.500 3.858 0 1 IHAF Cc1cc(-c2ccc3cc[nH]c3c2)ccc1-n1c(C[C@@H]2CCN(C(=O)C3CC3)C2)n[nH]c1=O 150151582 BUMCAFBBYLBBQO-KRWDZBQOSA-N 441.535 3.818 0 1 IHAF COc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2cc1OC 586935905 JUEJNCUCLMAUTO-HNNXBMFYSA-N 449.598 3.970 0 1 IHAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cccc(OC(F)(F)F)c2[nH]1 586964864 MVCPYGRORFQZGC-UHFFFAOYSA-N 437.451 3.918 0 1 IHAF N[C@@H](N=O)c1ccc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc2c1 587007145 YEOXLIQBRJBXDS-SFHVURJKSA-N 438.285 3.926 0 1 IHAF COC(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c12 587241053 YCUSSXBOIDIWHU-DJKDLEHESA-N 429.517 3.905 0 1 IHAF COc1cc2c(cc1I)CC[C@]21CC(=O)c2cc(C)cc(N)c2O1 587385994 HDUDNTHCCPABGZ-IBGZPJMESA-N 435.261 3.997 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)OCC 587476641 WFHOUGGUUFIDMV-BXKMTCNYSA-N 447.528 3.869 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccccc2F)N1 587728629 TUQGYROHGIOKFQ-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587742336 QTLHWMKIPIHTFU-YEJXKQKISA-N 435.337 3.853 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587810747 VUPXYTAXWOZNAA-LRTDBIEQSA-N 434.305 3.807 0 1 IHAF Cc1cc(C)nc(SC[C@]2(C)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1 962647074 XOJJZKBDPYEKIA-QAPCUYQASA-N 427.448 3.598 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@@H]1CC(=O)O)N2C(=O)OC(C)(C)C 962708729 JEKMJJKFEDUMHO-PQRODAJWSA-N 447.503 3.947 0 1 IHAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@]21N[C@H](C)Cc2c(OC)ccc(OC)c21 963636329 QEHQKGVLQZSAKT-BZQUYTCOSA-N 441.524 3.595 0 1 IHAF CCN(CC)CC[C@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C 5941597 LVUSWLJQTCCSJM-PKOBYXMFSA-N 435.012 3.990 0 1 IHAF CC(=O)CC[C@]1(C)C(=O)c2c(cc3cc(O)c4c(c3c2O)C[C@H](C)OC4=O)C(C)(C)C1=O 15252594 QLSJVXODKOKHPU-UOXLDJKESA-N 438.476 3.771 0 1 IHAF biogenic Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)cc1C 17857596 WUERUYXEXOPARX-YDLSIGKMSA-N 429.472 3.655 0 1 IHAF COc1cc(OC)cc(-c2cc(=O)c3ccc(OC[C@H](O)CNC(C)(C)C)cc3o2)c1 38239690 RVEUJUQUNVOHRM-MRXNPFEDSA-N 427.497 3.605 0 1 IHAF COC(=O)[C@@H]1Cc2ccc(OCCc3nc(-c4cccc(OC)c4)oc3C)cc2OC1=O 40392810 LOADVFFIHKSVTC-IBGZPJMESA-N 437.448 3.531 0 1 IHAF Cc1ccccc1[C@H]1CC(=O)N(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 40950011 GPWBBTISZUBWAP-OAQYLSRUSA-N 445.485 3.679 0 1 IHAF COc1ccc2cc(C(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)c(=O)oc2c1 49049513 YTTOZZPOHXERNF-UHFFFAOYSA-N 435.457 3.833 0 1 IHAF CCOC(=O)c1c2c(c(C)n1Cc1ccc(C)cc1)-c1oc(=O)c(C(=O)OC)cc1CC2 101680688 UUCGYZHEHXZSJQ-UHFFFAOYSA-N 435.476 3.835 0 1 IHAF COc1cc([C@H]2C3=C(O)OCC3=Nc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC 102207386 JZRBFBJIRQNVLF-QGZVFWFLSA-N 443.452 3.756 0 1 IHAF COCCn1c2c(c(O)nc1=O)[C@H](c1ccccc1Cl)C1=C(O)c3ccccc3C1=N2 103634126 LTBWKYABJMEKMJ-MRXNPFEDSA-N 435.867 3.798 0 1 IHAF NC(=O)c1ccc2nc(-c3ccc([C@H](c4ccc(Cl)cc4)N4CCNCC4)cc3)[nH]c2c1 135897413 VKCMACPSSAPOBV-HSZRJFAPSA-N 445.954 3.977 0 1 IHAF Cc1cc(C)c(-c2nc(C(=O)N(C)C)[nH]c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1 206760258 QHNXDUASOGZENS-UHFFFAOYSA-N 441.535 3.815 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](C)c4ccc(-n5cncn5)cc4)ncc23)ccn1 219755252 SYRHNOZUERRQLO-HNNXBMFYSA-N 439.483 3.792 0 1 IHAF CC1(C)Oc2ccc(-c3cccc(OC(F)(F)F)c3)cc2[C@]2(COC(N)=N2)C12COC2 220720809 QIAHDRDUKXPIPE-OAQYLSRUSA-N 434.414 3.980 0 1 IHAF COc1cc(Cl)cnc1C(=O)Nc1ccc(Cl)c([C@@]2(CF)N=C(N)O[C@@H]3C[C@@H]32)c1 226059257 OLZOMJKBURVGMJ-BBEJJTJUSA-N 439.274 3.548 0 1 IHAF CN(C)CCOc1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 587000636 RXLMCDRJPZGPOS-UHFFFAOYSA-N 444.285 3.745 0 1 IHAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587518776 PMOVGNTXGOMWEY-RUZDIDTESA-N 432.476 3.544 0 1 IHAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2C[C@@H]1C(=O)O 587519003 SRKIKPURYXKEEF-YFPXKRJOSA-N 427.497 3.611 0 1 IHAF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581354 HCEZOIYMYIOEKB-OZXSUGGESA-N 446.503 3.813 0 1 IHAF CCOC(=O)c1ncn(-c2c(-c3ccc(Cl)cc3)[nH]c3ccc(S(C)(=O)=O)cc23)n1 587650009 UJYCZZJEULNUSL-UHFFFAOYSA-N 444.900 3.649 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587761299 PBRLAYOTQKVVAS-XUSGNXJCSA-N 429.289 3.815 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587850373 DOCYNDBRKNEUCE-QLJPJBMISA-N 426.355 3.813 0 1 IHAF COC(=O)C[C@@H]1C(=O)N(CC(F)(F)F)C=C[C@@]12NCCc1cc(-c3ccccc3)ccc12 962664556 OQCHTGPKLXDNLX-OFNKIYASSA-N 444.453 3.792 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@]2(C)C[C@]3(N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)[C@@H]12 962967648 BPVTZLZZDXTLNQ-SMIBBHEZSA-N 442.890 3.832 0 1 IHAF O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1 1857554683 HBJVZQDLEBFKFM-FUHWJXTLSA-N 445.418 3.774 0 1 IHAF Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)n(Cc2cccc(N3CCCCC3)n2)c1 1857583554 PLFQBZRFYJEISY-UHFFFAOYSA-N 442.527 3.663 0 1 IHAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)cc1F 1857604332 KTWHINCUSSTNJZ-NRFANRHFSA-N 427.451 3.826 0 1 IHAF CCOC(=O)c1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)c2noc3c2CCCC3)c1 1911574997 NPJOEMOBFOQIMX-IBGZPJMESA-N 434.496 3.723 0 1 IHAF COC1=C(OC)[C@H](OC)[C@@H]2C(=C1)[C@H]1O[C@@H](c3cc(OC)c(OC)c(OC)c32)[C@@H](C)[C@H]1C 2356424739 TWEHALYYGHWEJS-WKSDOSPXSA-N 432.513 3.981 0 1 IHAF C[C@]1(O)CCN(Cc2nccs2)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356627016 SWTVRZRVGSYMJT-XJUOHMSHSA-N 425.529 3.779 0 1 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c(OC)c1OC 775504 LOZHQHZRZOGOEV-CABCVRRESA-N 432.517 3.698 0 1 IHAF NC(=O)C1(c2ccccc2)CCN(CCCC[C@]23CCCc4cccc(c42)NC3=O)CC1 13473706 VFVJSSWUYPHDQW-MHZLTWQESA-N 431.580 3.902 0 1 IHAF CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccn1 13559129 DZAJUMUURWTCSD-KRWDZBQOSA-N 443.548 3.741 0 1 IHAF C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1)C(F)(F)F 13760179 IIOFCWUAKJJSHM-HNNXBMFYSA-N 441.349 3.790 0 1 IHAF CC[C@@H](C)C(=O)Oc1c(OC)c(OC)c(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc12 14437219 HGOSLBASTAAYFT-LLVKDONJSA-N 444.436 3.849 0 1 IHAF biogenic O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2OC(=O)N3[C@@H](c4cccnc4)SC[C@@H]23)c1 26662853 PGJRJWITRNXVOG-XKCSPQBFSA-N 445.500 3.886 0 1 IHAF CC[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 38412551 OOPAUHGGHCCMGD-HSZRJFAPSA-N 428.554 3.606 0 1 IHAF COc1cccc([C@@H]2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)=C(C)Nc3ccnn32)c1 40934120 LEAVYRRAEOVUSU-XMMPIXPASA-N 447.514 3.669 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2cccc(F)c2)ccc1-n1cnc(C)c1 73197471 FHSGKNPVQHFIIM-LDEFBTGCSA-N 448.498 3.997 0 1 IHAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82127066 KQCQGAVLNHWFHJ-INIZCTEOSA-N 449.555 3.564 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCCOCCCC 82197525 JEVXFWCSCXANIO-HHBKDGKUSA-N 444.616 3.895 0 1 IHAF COc1ccc2c(c1)CN(C[C@H](CO)N1CCC(c3noc4cc(F)ccc34)CC1)C2 87722231 ONBNKWWUQSJKER-HXUWFJFHSA-N 425.504 3.532 0 1 IHAF N[C@@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 88261180 HUWUEKIVCBVROA-XZOQPEGZSA-N 433.017 3.812 0 1 IHAF Cc1[nH]c2c(c1C(=O)NCCN1CCCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284776 NUAJOPNJJAYNJG-PYCFMQQDSA-N 436.531 3.877 0 1 IHAF Cc1c(CCN2CCN(C[C@H](C)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O 147907185 VXYCOZOZNNSDOG-KRWDZBQOSA-N 448.563 3.608 0 1 IHAF CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1 169684954 BIOJVWLNPPOUGW-LJZMDLFKSA-N 442.383 3.980 0 1 IHAF Cc1ccc(-c2noc(C3CC4(C3)OCCCO4)n2)cc1NC(=O)c1cnc2ccccn12 206114550 KXHHTSTVKBSBSY-UHFFFAOYSA-N 445.479 3.956 0 1 IHAF Cc1cc(C)cc(Cn2cc(NC(=O)c3ccc4cc5n(c4c3)CCCNC5=O)cn2)c1 218304273 VQJZKKVJRXDIRJ-UHFFFAOYSA-N 427.508 3.889 0 1 IHAF CC(=O)OCC(=O)[C@H]1CC[C@]2(O)[C@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 255264483 SHDBIRRQXSOJGM-WQFRYHCKSA-N 434.573 3.824 0 1 IHAF CC(C)c1cncc(-c2ccc(N3CCOCC3)cc2)c1N1CCC2(CCNC2=O)CC1 299869875 VNZVNMMHMHOMEB-UHFFFAOYSA-N 434.584 3.815 0 1 IHAF O=S(=O)(Nc1ccccc1-c1nc2cc(Cl)cnc2[nH]1)c1ccc2c(c1)OCCO2 586949953 JBIMYWBURHYYEG-UHFFFAOYSA-N 442.884 3.850 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(Br)cnc4[nH]3)CC2)cc1 586955179 LZMSXCYIYFJKFA-UHFFFAOYSA-N 435.347 3.597 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1 587043260 YGQIIOJARGVNRA-PMACEKPBSA-N 430.599 3.588 0 1 IHAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3nc(Cl)c[nH]c-3n2)CC1 587092220 SJTNWAUOXKHBIO-UHFFFAOYSA-N 435.834 3.763 0 1 IHAF COC(=O)N1C[C@@H]2Cc3c(nc4cccc5c4c3-c3ccccc3C5=O)C[C@@H]2C[C@@H]1C(=O)O 587107353 REWOXSHBXXULOR-HKZYLEAXSA-N 442.471 3.703 0 1 IHAF FC(F)(F)c1nn(Cc2nc3cc(I)cnc3[nH]2)c2c1CCCC2 587120113 ROYSLNSVUQIGTH-UHFFFAOYSA-N 447.202 3.705 0 1 IHAF O=S(=O)(O)c1ccc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2c1 587165984 KAPSSMMQUMHNNH-UHFFFAOYSA-N 428.470 3.916 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(C(=O)OC)cc(Cl)c3[nH]2)cc1 587225764 SWIGNHOXCNIZBI-UHFFFAOYSA-N 430.848 3.501 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(C)CC4)c(Br)c1)[C@@H](C2)C3=O 587415038 ZTGZDOQGMZRKDC-KSFYIVLOSA-N 443.341 3.698 0 1 IHAF COc1cc(OC)c([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C(C)=O 962975839 NAMOTOCKMXGLAV-YCRPNKLZSA-N 439.842 3.700 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2nccc3ccccc23)C1 1772608415 RCRZQMQCOBKRAY-FQEVSTJZSA-N 435.434 3.744 0 1 IHAF C[C@@H]1CCC[C@@](O)(CNC(=O)c2c(Cl)ccc3nc(N4CC[C@@H](N(C)C)C4)ccc23)C1 1857550881 DXYPZGNOLQPKSH-OJLQRUNKSA-N 445.007 3.700 0 1 IHAF COC(=O)[C@@]12C(=O)[C@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 2356320545 PSTABKZVTHLQRD-CQQALRDISA-N 442.552 3.664 0 1 IHAF C[C@@H]1CCN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4 2356328015 MXLMYJLWDVPGLC-XTPVUKDFSA-N 447.579 3.715 0 1 IHAF Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C 12570732 QXUIRXVRLULLCN-QFIPXVFZSA-N 434.584 3.680 0 3 IHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)N(C)C 770208 NGDPGPJIOFGASR-ICSRJNTNSA-N 446.345 3.704 0 1 IHAF COc1cccc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)c1 1860428 WXXCAWWVHHOQFY-RTWAWAEBSA-N 430.416 3.894 0 1 IHAF Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCCN(C)C4)c3)oc2C)[nH]1 11996497 SUUGCXVLGYTLQL-IBGZPJMESA-N 449.555 3.805 0 1 IHAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2F)cc1 13534818 UMOXJZODVIUQEV-HSZRJFAPSA-N 441.547 3.542 0 1 IHAF Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 20215842 RIJPOCUVONHEIB-FQEVSTJZSA-N 425.510 3.900 0 1 IHAF C[C@H]1c2cccc3cccc(c23)[C@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCNC1 29569276 FGPRCEIOCKKCMF-QSFSQKMHSA-N 433.596 3.832 0 1 IHAF O=C(O)c1ccc(-c2noc(C3CCN(C(=O)N[C@H]4C[C@H]4c4ccccc4)CC3)n2)cc1 43078663 ACXQPBJHXILGLA-PMACEKPBSA-N 432.480 3.880 0 1 IHAF Nc1ncc(-c2ccc(C(=O)NC[C@H]3CCCNC3)cc2)nc1Oc1ccc2cc[nH]c2c1 45244920 HHUFICWXHSFBHG-INIZCTEOSA-N 442.523 3.729 0 1 IHAF COc1ccc(-c2ccccc2)cc1CC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 45369736 QYCUSUSETGZGED-UHFFFAOYSA-N 442.519 3.806 0 1 IHAF CC(=O)N1CCN(CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1 49067004 VYVBRJDWKMPJAX-UHFFFAOYSA-N 446.530 3.655 0 1 IHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCCCC(=O)N1CCN(Cc2ccccc2)CC1 95584879 OPJYZVLTIUSITO-UHFFFAOYSA-N 437.628 3.834 0 1 IHAF Cc1nc(-c2ccc(F)cc2)ncc1C(=O)N(C)c1ccc(CN2CCN[C@@H](C)C2)cc1 95598485 IBUDXZWGNZFJIV-KRWDZBQOSA-N 433.531 3.661 0 1 IHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)OC(C)(C)C)O2 95662050 ZPERMJXXCBZISF-HNAYVOBHSA-N 448.564 3.553 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccc(F)c1 95893565 OAXKNDVCWQTUSS-YTFSRNRJSA-N 434.442 3.594 0 1 IHAF C[C@@]1(c2ccccc2)CC(=O)N(CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O 96921999 VEHDUUCSKFWRLC-QFIPXVFZSA-N 432.351 3.790 0 1 IHAF O=c1cc(Cn2c3ccccc3n3c(=O)cc(C(F)(F)F)nc23)c2cc(F)ccc2o1 96934507 WTQZWNPITQULJT-UHFFFAOYSA-N 429.329 3.962 0 1 IHAF O=C1N=Nc2nc(CN3CCCN(C(=O)c4cccc(Cl)c4)CC3)nc3cccc1c23 169710154 GVMYPNPKPLSKRB-UHFFFAOYSA-N 434.887 3.869 0 1 IHAF O=S(=O)(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12 473089300 RBILTCANHJYJDG-UHFFFAOYSA-N 441.944 3.837 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Cl)nc(Cl)c4[nH]3)c2)o1 586923489 NJGSBKHTYRIYFY-UHFFFAOYSA-N 438.296 3.851 0 1 IHAF CCCCS(=O)(=O)N[C@H](c1nc2ccc(I)cc2[nH]1)C(C)C 586933065 MCTXVEUARUXBOU-AWEZNQCLSA-N 435.331 3.584 0 1 IHAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(CO)cc3[nH]2)ccc1Cl 586963527 MAEGKHVLAXMAAN-UHFFFAOYSA-N 427.917 3.840 0 1 IHAF CCOC(=O)c1ccc2nc([C@@H](CC)n3cc(I)c(C)n3)[nH]c2c1 587185378 SJJJLTIPPJRXAP-OAHLLOKOSA-N 438.269 3.849 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C(=O)c4c(O)cc(O)cc4O[C@@H]1c1ccccc1)[C@@H](C2)C3=O 587455845 QMKZEIPWBYTNTE-CSKMKTBNSA-N 430.412 3.609 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCOCC1 587584809 BDNNZKCUTBVGMN-BVAGGSTKSA-N 447.487 3.806 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587738659 BWXHXRMHTXQBID-YEJXKQKISA-N 435.337 3.853 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587779773 VYPBSGNRWGHPOL-PTPDTQQLSA-N 433.321 3.805 0 1 IHAF CCOC(=O)[C@@H]1[C@@H](C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962928032 QNCHRKUABCOCMP-JLFRISBFSA-N 425.481 3.588 0 1 IHAF Cc1noc(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1 1772615871 ZVBWUBMTIKTEAS-HXUWFJFHSA-N 447.470 3.600 0 1 IHAF COC(=O)C[C@H](NC(=O)[C@]1(C)CCC[C@@H]2c3ccc(C(C)C)cc3CC[C@H]21)C(=O)OC 1857550437 YNWRPTOWTXTUSQ-NAZDKBRTSA-N 429.557 3.867 0 1 IHAF C=CC(=O)N1CCN2c3c(cnc4cc(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1 1857556543 JTOFAQWGXSZNJH-CYBMUJFWSA-N 439.874 3.996 0 1 IHAF COC(=O)C=C(OC)[C@H](C)[C@@H](C=Cc1csc(-c2csc(C(C)(C)O)n2)n1)OC 2356429655 DEBRBEDKRGQAPL-IUODEOHRSA-N 438.571 3.862 0 1 IHAF C[C@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C 2356493839 IKSYYPXUFFGNKE-TYEYTILZSA-N 446.628 3.800 0 1 IHAF CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@H](CC[C@]34C[C@@]13C(=O)O[C@H]4c1ccoc1)O2 2356728124 ZLKNSNBMQLJCPU-KQGLCJRXSA-N 440.492 3.836 0 1 IHAF COC(=O)C1=C(c2cccc(OC)c2OC)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1 12479714 HPSKZAGTUMPCAL-QFBILLFUSA-N 428.529 3.909 0 3 IHAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NC2CCCCC2)C(=O)N1CCC1=CCCCC1 61920957 SLVABULPKPOADH-HXUWFJFHSA-N 429.605 3.927 0 3 IHAF O=C(NCCc1ccccc1F)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 788961 OLFVPRASBUPEIM-UNMCSNQZSA-N 436.483 3.578 0 1 IHAF Cc1cccc2c1N(C(=O)N1C[C@H](C)N(C)[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 13796043 YNDVRGZDFJXNTK-CALCHBBNSA-N 439.560 3.600 0 1 IHAF CCCC[C@@](C)(O)[C@H]1[C@@H]2CCN3CC[C@]45c6c7ccc(O)c6O[C@H]4[C@@]1(OC)C=C[C@]25[C@H]3C7 26163518 YRNWQXDPCCQSGA-GQPDVBDLSA-N 437.580 3.554 0 1 IHAF Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccccc2=O)cc1 28822865 BJQSEMNGLNBYSA-FCHUYYIVSA-N 449.938 3.880 0 1 IHAF CS(=O)(=O)c1ccc2c(c1)CCC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2 40413205 LNOMZGGJGBXFOZ-RTWAWAEBSA-N 440.565 3.515 0 1 IHAF CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)C[C@@H]3CCCC3=O)cc2)nc1 45167034 SSISOTHZXIJKFO-QHCPKHFHSA-N 437.584 3.983 0 1 IHAF CCS(=O)(=O)c1cc(C)n([C@@H](CC2CCCCC2)C(=O)Nc2nccs2)c(=O)c1 95601405 BRCKMIHZZKPPEF-KRWDZBQOSA-N 437.587 3.557 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95873705 FXYBJZPRFFBYNJ-UODIDJSMSA-N 445.538 3.953 0 1 IHAF Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)cc1 95874105 LRHLGXZKNYBLCE-QKDODKLFSA-N 428.580 3.877 0 1 IHAF Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NS(=O)(=O)Cc1ccccc1 96284883 UYCMQHUVWRGPNC-QHCPKHFHSA-N 443.532 3.545 0 1 IHAF COC(=O)c1c(-c2cc3ccccc3oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OC 96924355 GUGHEILZZADABN-UHFFFAOYSA-N 438.823 3.872 0 1 IHAF CC(=O)OC[C@@H](OC(C)=O)[C@@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238747923 CSEDYVUWKINDQS-OLBDQMJSSA-N 438.561 3.876 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)CC2)c1C 504279790 IYVNGAUMUARQSV-UJWJIASISA-N 438.612 3.710 0 1 IHAF biogenic Cc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369527 KDZJIRPMMNKIAF-GGAORHGYSA-N 441.480 3.761 0 1 IHAF CN1CCN(c2cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)ccc2F)CC1 587556872 KRJZSMDQSCJXAT-RDGATRHJSA-N 434.467 3.986 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581843 JFIBYSCPJCJOAM-XEVPPGCJSA-N 443.455 3.787 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1CCCN1C(=O)c2ccccc2C1=O 587582741 NZKBORGOOMJMAQ-FPOVZHCZSA-N 429.428 3.799 0 1 IHAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587586178 JDPKUVGYHVSSBB-IECBHUPTSA-N 443.415 3.843 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587769250 NTHQPTIKMIFEBP-ZLENFMNRSA-N 429.330 3.799 0 1 IHAF CC(C)(C)n1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)nn1 963412695 FLLMQJXIKDACCF-UNMCSNQZSA-N 443.507 3.756 0 1 IHAF NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCCCN2C(=O)c3ccccc3C2=O)c1 1772637156 ZSAABBVZFWEOFF-NHCUHLMSSA-N 431.536 3.572 0 1 IHAF Cn1nc(-c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)c(F)c2)c2c(N)ncnc21 1857773712 WXSPYCURYQKDRF-UHFFFAOYSA-N 444.392 3.952 0 1 IHAF CCOC(=O)c1cn(Cc2cn(-c3ccc(F)cc3)nn2)c2ccc(Cl)cc2c1=O 1911583370 LIRSSNLPNZYZTQ-UHFFFAOYSA-N 426.835 3.600 0 1 IHAF C[C@H](CCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@@H]1O 2356345614 WFTLFOBGVIIQCZ-DOHALMOPSA-N 433.501 3.629 0 1 IHAF CC(=O)OC[C@H](CCC=C(C)CO)CCC[C@@H](CCCC1=CCOC1=O)COC(C)=O 2356427813 NPBNPINBNGLHLS-YADHBBJMSA-N 438.561 3.888 0 1 IHAF COc1ccc(COC[C@@H]2[C@@H](O)CC[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 2356507691 ZVOWBNRTVCGAKR-FHWLQOOXSA-N 432.513 3.801 0 1 IHAF C[C@]1(OC(=O)C2CC2)CCN(C(=O)C2CC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356511933 KUYPBJQSMIDISI-MCEYFSPLSA-N 438.568 3.757 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@H](C)O[C@]1(C[C@@H]1CCC(=O)O1)O2 2356720400 ZALCZOUYJXZXGH-GGUYMQCSSA-N 440.448 3.683 0 1 IHAF O=C(CCCn1c(O)c2cc(Br)ccc2nc1=S)NCc1ccccn1 198950376 QUKQRHJZFZBCSE-UHFFFAOYSA-N 433.331 3.725 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4076075 KLWIUETVKGBYKV-SONWIMMPSA-N 429.520 3.694 0 1 IHAF CCOc1ccccc1CNC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O 8608922 GJFTTYIGSXBXCH-UHFFFAOYSA-N 432.524 3.566 0 1 IHAF C[C@H](CNC(=O)c1cc2ncccn2n1)Oc1cccc(CN(C)Cc2ccsc2)c1 14963379 WRJPLTGRESWCEK-QGZVFWFLSA-N 435.553 3.620 0 1 IHAF FC(F)(CNc1cccc2oc(Cc3ccccc3-n3cnnn3)nc12)c1ccccn1 28527529 KZYSJSHKARXXOU-UHFFFAOYSA-N 433.422 3.993 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179308 FZFZRPNQWWLMQF-UHFFFAOYSA-N 428.540 3.668 0 1 IHAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(CCC)[C@H](C)CO2 95688378 COGTYPOCQQQYGQ-HMFYCAOWSA-N 433.593 3.641 0 1 IHAF Cc1noc2c1C[C@@]1(CC2)Cc2ccc(-c3cccc(C#N)c3)cc2[C@@]12N=C(N)N(C)O2 140617398 YWAQHHYDNPPGGE-RPBOFIJWSA-N 425.492 3.598 0 1 IHAF Cc1ccc(-c2c(F)cccc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 167115486 QCVWIYXONONVND-OALUTQOASA-N 431.515 3.811 0 1 IHAF CCCOc1ccc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 169687316 YQUBVOZUPDHUIH-FGZHOGPDSA-N 449.507 3.615 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CN(c3ccc(OC[C@@H]4CC4(F)F)cn3)C[C@H]2F)cc1 169709329 OPJFOQZOUAXGGJ-ULQLWLPVSA-N 449.473 3.918 0 1 IHAF NC[C@@H](Nc1cccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261088824 DDJVUEGJFOZRNK-SFHLNBCPSA-N 442.571 3.585 0 1 IHAF O=c1cc(OC[C@H](O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccc2o1 299838501 UTVWHZVOUFXWPM-MRXNPFEDSA-N 449.334 3.662 0 1 IHAF Cn1cnc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1 299840933 WWNTZNJRZKYEDT-UHFFFAOYSA-N 436.863 3.551 0 1 IHAF Cc1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1 587134656 TXAIHYZPDYWASI-UHFFFAOYSA-N 434.237 3.530 0 1 IHAF O=C1C[C@@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CN1Cc1ccc(F)cc1F 587150889 VBNNTIQDTBKZLA-MRVPVSSYSA-N 431.752 3.771 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C(=O)N1CCC[C@H]1C(=O)OC)(C(C)(C)CC)CC2=O 587483713 DJBLNOFZMSAYCL-XDHUDOTRSA-N 431.529 3.649 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](O)c3ccccc3)c(=O)c3ccccc23)c(O)c1 587665585 SMBAVICDRRRHSJ-XMMPIXPASA-N 443.503 3.989 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(OC)n3)c(=O)c3ccccc23)c(O)c1 587666061 ZFBPIDYAXIWFIE-UHFFFAOYSA-N 444.491 3.707 0 1 IHAF CCOC(=O)[C@@H]1CCc2ccncc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587777465 ICINQVLPILVZMA-QOKQMOMRSA-N 433.321 3.887 0 1 IHAF CCN1c2ccccc2[C@@]2(CS1(=O)=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587841746 CITNCERTSJOYFY-CWTRNNRKSA-N 439.350 3.536 0 1 IHAF O=C(O)CCc1ccc(-c2ccccc2)n1-c1nn(-c2ncccn2)cc1Br 587938852 DSRVEJXDOGELNL-UHFFFAOYSA-N 438.285 3.900 0 1 IHAF O=C(CCN1C[C@@H]2CC[C@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857601703 JYJAHTDEMUJPDZ-KBPBESRZSA-N 439.610 3.736 0 1 IHAF CC(C)(O)c1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1 1857615857 STNKZTCHHSIAGZ-HSZRJFAPSA-N 435.520 3.779 0 1 IHAF CC[C@H](N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@@H](CC)C(F)(F)F)[nH]1)C(F)(F)F 1857771348 SDUBFPITPDQUSW-UWVGGRQHSA-N 442.795 3.936 0 1 IHAF CC=C(C)C(=O)O[C@H]1C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]2[C@@](O)(C(C)C)C[C@@H](O)[C@@]12C 2356577323 AINRTNFDFBTYDD-BXWWMEFGSA-N 434.573 3.867 0 1 IHAF CC(C)[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]2[C@@H](C)CC1=O 2356652396 ZQNYDKADAGQIHK-WTWZGJFVSA-N 446.628 3.785 0 1 IHAF CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 1554701 GCJDLTIMRVUXDP-HXUWFJFHSA-N 446.613 3.778 0 1 IHAF CC[C@H](C)NC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2152674 CPGAMVYAJYBYBY-ODCWNRFASA-N 430.508 3.936 0 1 IHAF biogenic NC(=O)Nc1cccc(CN2C(=O)[C@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798999 IBRPTVGGYJORAN-OAQYLSRUSA-N 443.507 3.847 0 1 IHAF COc1ccc(Cl)cc1N(C)C(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C 21636631 QUVRPNSRKRRACZ-UHFFFAOYSA-N 445.976 3.690 0 1 IHAF CCCNc1nc2cc(CCc3nc(C(C)C)cs3)ccn2c(=O)c1/C=C/C(=O)O 27547270 VNDMAENLEBDRAE-SOFGYWHQSA-N 426.542 3.979 0 1 IHAF COc1ccc([C@@H](CNC(=O)Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 28523476 DSEDFCDPZCTTHR-AREMUKBSSA-N 429.564 3.917 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(Cc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95798128 NXIYWKQBZDHEIP-OHSXHVKISA-N 446.522 3.672 0 1 IHAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4sccc34)CC2)CC1 116880517 PXCHOWMQGZACON-KDURUIRLSA-N 430.618 3.520 0 1 IHAF C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 118937026 ALWIMEGFKSOEQI-SJHMUYHDSA-N 446.628 3.801 0 1 IHAF endogenous,in-man COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)Nc1ccccc1Br 299833850 ABLPAXGWGNYANP-UHFFFAOYSA-N 428.666 3.872 0 1 IHAF COC(=O)C1C[C@H]2CC3(CC(=O)c4cc(C)cc(N)c4O3)C[C@@H](C1)N2C(=O)OC(C)(C)C 587398982 JYVUNSTUSWLXHJ-NITHEASHSA-N 444.528 3.632 0 1 IHAF CCOC(=O)[C@]1(c2nc3ccccc3n2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759771 VMDFDSCXYRVPBU-QKVFXAPYSA-N 446.320 3.816 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587775281 QJXLWOYHZDRDIW-FKIZINRSSA-N 435.293 3.549 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587847726 HDVKAAUWTILYGR-CWTRNNRKSA-N 442.350 3.632 0 1 IHAF COc1c(Cc2ccccc2)cc(O)n1-c1nn(-c2ncccn2)cc1Br 587938818 BZSXINXQAGJRLH-UHFFFAOYSA-N 426.274 3.521 0 1 IHAF COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](c4ccccn4)C3)cc2c1 1857545324 QGYWQPSWBDAOOO-XMMPIXPASA-N 440.503 3.797 0 1 IHAF C[C@H](OC1CCC2(CCCO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1 1857592873 XPGRCKWHAJLFES-UAXOWTEWSA-N 438.521 3.990 0 1 IHAF COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CC1 1857635765 NKFXNBZYAWFRIF-UHFFFAOYSA-N 434.374 3.968 0 1 IHAF CCCCC[C@H](C[C@H](OC(=O)CNC)[C@H]1CCc2cc(O)c(OC)cc2C1)OC(C)=O 2356729308 XDNQDCPUOBSHQU-DWLFOUALSA-N 435.561 3.539 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc32)cc1 2356863995 VKCMCLWMGCACJG-AKFKNWHVSA-N 432.568 3.784 0 1 IHAF CCNC(=O)N1CCN(c2ccc(N3CCN(Cc4ccccc4)[C@@H](C)C3)c(C)c2)[C@H](C)C1 199271902 IGBTXVZABYDLIC-XZOQPEGZSA-N 449.643 3.946 0 3 IHAF CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 254129967 ZGSRADNVNCTCOP-IVVABXLCSA-N 446.584 3.943 0 3 IHAF O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1 13584930 JGXUCEXYUKMDKB-UHFFFAOYSA-N 436.265 3.893 0 1 IHAF CCCCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NCCOC)[C@H](O)[C@H]1[C@@H]2C 15708974 DQMVEGCICZOUCI-CMBVVXLVSA-N 437.650 3.807 0 1 IHAF biogenic O=C(OCCCc1cccnc1)[C@@H]1CCCN1C(=S)NC1C2CC3CC(C2)CC1C3 27559242 MKZMRCHVXDSLET-BYUZGNIHSA-N 427.614 3.721 0 1 IHAF COc1ccc(N2C(=O)c3c(n(C)c4ccccc34)[C@H]2O)cc1OCCN1CCC(C)CC1 28818851 AKJANOFIDXVZOZ-AREMUKBSSA-N 449.551 3.949 0 1 IHAF O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc23)CC1 34186866 OJQUSDGNLXISBU-UHFFFAOYSA-N 428.558 3.738 0 1 IHAF c1cc(OCc2ccccc2COc2cccc(C3=NCCN3)c2)cc(C2=NCCN2)c1 43061545 WEHOJJKPLBHDKX-UHFFFAOYSA-N 426.520 3.544 0 1 IHAF Cc1cc(C(F)(F)F)n2nc(C(=O)N(C)Cc3cncn3Cc3ccc(F)cc3)cc2n1 45201827 UXRTVUOLVDVEIL-UHFFFAOYSA-N 446.408 3.713 0 1 IHAF O=C(O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1F 49089962 YGNMNPKCQSOTET-UHFFFAOYSA-N 434.876 3.963 0 1 IHAF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 64321100 LDXRVNCFKKSLBP-YJBOKZPZSA-N 443.931 3.900 0 1 IHAF NCc1cc(C(N)=O)ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 66100358 VLCQJPKCYCQUAO-HSZRJFAPSA-N 440.551 3.595 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCC2)[C@H](CO)N3)c1 95869327 LBULLCHVNRWRFY-TUSQITKMSA-N 447.579 3.922 0 1 IHAF COc1ccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1 113765918 KIDMLDTYKZDLIV-UHFFFAOYSA-N 439.471 3.623 0 1 IHAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1 142353684 NQXTZAPPGPUTRY-CLJLJLNGSA-N 449.620 3.850 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2cccs2)cc1OC 169687225 PXRKOYNZASCFHI-VQTJNVASSA-N 439.489 3.553 0 1 IHAF NCC[C@H]1CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c(-c3ccc(CO)cc3)n21 207259905 VHNDENLQTFRWOM-SFHVURJKSA-N 429.442 3.967 0 1 IHAF CCOC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 226005909 OWOQIEWSVXHMBU-VWLOTQADSA-N 442.475 3.981 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(Cl)cnc(Cl)c2[nH]1 587001104 WBYYXURRMDYMLX-UHFFFAOYSA-N 442.100 3.995 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cnc([C@@H](C)O)s4)[nH]c3c2)cc1 587022657 UKTGPMJOJOKRII-LLVKDONJSA-N 430.511 3.549 0 1 IHAF COc1ccc(CNC(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587582230 YYBBDOBVTFRDGA-RDGATRHJSA-N 433.460 3.828 0 1 IHAF CCOc1ccc(-c2nn(C(=O)COc3cc(C)on3)c(=O)c3ccccc23)cc1OCC 587668754 CQXMDMXLKILRLS-UHFFFAOYSA-N 449.463 3.877 0 1 IHAF Cc1c(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587718642 JGVLHEBMORRKLR-LZVRBXCZSA-N 430.268 3.898 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ncccc1Br 587867118 SODXVRNICQEKEJ-UHFFFAOYSA-N 427.180 3.819 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943260 SFKUBUXLIYMCSK-UHFFFAOYSA-N 446.283 3.843 0 1 IHAF CCOc1cc([C@H]2NCCc3ccc(F)c(C)c32)cc(Br)c1OCC(=O)O 962096752 ZOPWAQOYUWQTHV-LJQANCHMSA-N 438.293 3.994 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2c[nH]c3c(I)cccc23)N1 962926581 XNZRXYNVRTUADW-YOEHRIQHSA-N 436.224 3.600 0 1 IHAF O=S(=O)(c1cc(-c2nc3cccc(F)c3o2)c(Cl)cc1Cl)N1CCOCC1 1772588209 XBCXNCDPQUOASP-UHFFFAOYSA-N 431.272 3.962 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21NC(=N)N(Cc2cnc[nH]2)C1=O 1772629204 QMVCOAFZKAKLLA-FNEQHPHYSA-N 447.583 3.646 0 1 IHAF O=C(CCN1CCCC1)c1cc2cc(Br)c(O)c(Br)c2oc1=O 1857595494 VLGLKLOSAITHOL-UHFFFAOYSA-N 445.107 3.692 0 1 IHAF CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc2c1O[C@@H](C(C)(C)O)[C@@H]2O 2356464807 CVYQLKKLHIVHEG-BPUDTRNYSA-N 440.492 3.878 0 1 IHAF Cc1noc(C)c1CN1CC[C@](C)(O)[C@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356613557 PVTTVQGPIPDMHZ-ARNLJNQMSA-N 437.515 3.927 0 1 IHAF O=C1C[C@H](C(=O)N(c2cccc(F)c2)[C@@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328260 RYOVRVGSPOYVOZ-YCRPNKLZSA-N 441.528 3.634 0 3 IHAF O=C(Cn1cc(CNC(=O)C2CCCCC2)nn1)Nc1cc(C(F)(F)F)ccc1Cl 36379044 JULATVKSTIFZCU-UHFFFAOYSA-N 443.857 3.786 0 3 IHAF C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)CC1CCCCC1 203467192 DJZWOIXNMZVFAA-YQMHAVPBSA-N 441.660 3.704 0 3 IHAF COc1ccccc1N1CCN(CCN(C(=O)c2ccc(C)cc2)c2ccccn2)CC1 13739995 IFXNLSMJXGZVMR-UHFFFAOYSA-N 430.552 3.868 0 1 IHAF CC1(C)C=Cc2c(O)c(C[C@@H](O)C(C)(C)O)c3occ(-c4ccc(O)cc4)c(=O)c3c2O1 14618568 KDLWJPRQMJSOEH-GOSISDBHSA-N 438.476 3.730 0 1 IHAF biogenic C[C@H](C(=O)NCCC1=CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15955072 IOOXBFGGMOBHSU-CPJLOUKISA-N 434.540 3.599 0 1 IHAF biogenic O=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O 25225130 UUSHCPSXCPAGQD-WBVHZDCISA-N 436.533 3.931 0 1 IHAF biogenic C[C@@H]1CN(c2ccc3ccccc3n2)CCN1CCCCN1C(=O)c2ccccc2C1=O 40943078 NGASNWUKBBDWEM-LJQANCHMSA-N 428.536 3.822 0 1 IHAF COc1cc2nc(N(C)Cc3ccccc3)nc(NCCCN3CCCC3=O)c2cc1OC 82131724 QQFZSEYCVSROAS-UHFFFAOYSA-N 449.555 3.708 0 1 IHAF NC(=O)c1ccc2c(c1)OCCc1cc(-c3n[nH]c(=O)n3-c3ccccc3Cl)sc1-2 95583103 RZCPZQWWGJRSCI-UHFFFAOYSA-N 438.896 3.643 0 1 IHAF Cc1ccc(-n2cc(CSC(=S)N3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1 95585904 PUJNYSHQIMBFLI-UHFFFAOYSA-N 433.603 3.647 0 1 IHAF COc1ccc([C@]2(COc3cnc(C)nc3C)C[C@H]2C(=O)Nc2ccc(F)cn2)cc1F 96283743 PKCHWHMQABQDIP-GAJHUEQPSA-N 440.450 3.751 0 1 IHAF COc1ccc(-n2ncc3c2C(C)(C)CCN([C@@H]2[C@H]4CC5C[C@@H]2C[C@](O)(C5)C4)C3=O)cc1 101668407 XIBIIXAMIWORAE-OKDIWBITSA-N 435.568 3.944 0 1 IHAF CN(C)C(=O)CCSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 103229085 ZFDZLOYWAOLZPP-UHFFFAOYSA-N 429.933 3.528 0 1 IHAF O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1 103250372 LSRDYAAXEDQABD-UHFFFAOYSA-N 437.308 3.765 0 1 IHAF COc1ccc(CN(Cc2ccccc2OC)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731081 SUXWUHBVGUAFSJ-UHFFFAOYSA-N 441.505 3.793 0 1 IHAF CS(=O)(=O)N(Cc1ccccc1F)C[C@@H](O)Cn1c2ccccc2c2ccccc21 148608648 QKMNIHGFGKUXOB-GOSISDBHSA-N 426.513 3.756 0 1 IHAF O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2CCC3(CC2)CC3)cc1F 216243728 UJAOUKZQGDPCJI-UHFFFAOYSA-N 436.549 3.733 0 1 IHAF Nc1ncc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCCC2)cn1 224400400 CAMOYQDHRDCLLS-UHFFFAOYSA-N 444.417 3.872 0 1 IHAF COc1cc(CNCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)ccc1O 299858699 SPPAIANETHKJJR-UHFFFAOYSA-N 445.607 3.940 0 1 IHAF CCOC(=O)c1c(C)nc(=NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)[nH]c1C 473117302 YKSBCLJZWJBYNL-HNNXBMFYSA-N 437.544 3.942 0 1 IHAF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(I)cnc2[nH]1 586915484 DMSIIDZGGNDUCQ-SCLBCKFNSA-N 433.249 3.779 0 1 IHAF CCOC(=O)[C@H]1N(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515579 VGSMPZSPZZXQLR-HYBUGGRVSA-N 429.513 3.842 0 1 IHAF C[C@]1(CCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587580671 CUEOPCAEWDKSTJ-NBGIEHNGSA-N 429.428 3.799 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587727383 BYMJDWJXFZDGDR-GIPWTMENSA-N 448.267 3.931 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1S(C)(=O)=O 587847760 HGDIRYMWUYADCH-WLRWDXFRSA-N 442.350 3.798 0 1 IHAF COc1cc([C@@H]2Oc3ccccc3[C@]3(NCCc4c(C)ccnc43)C2=O)cc(OC)c1OC 963070912 HXQSWDPGCKWHIG-BKMJKUGQSA-N 446.503 3.508 0 1 IHAF Cc1c(O)ccc2c1[C@H]([C@@](C)(CNC(=O)OC(C)(C)C)c1ccccc1)N[C@H](C(=O)O)C2 963489872 IKCMEDVUGXISDH-HCYUJWNOSA-N 440.540 3.823 0 1 IHAF O=C(NCc1ccc([S@](=O)c2cccc(C(F)(F)F)c2)cn1)N1Cc2ccncc2C1 1772576452 XTYVJJLYWYTQPS-WJOKGBTCSA-N 446.454 3.888 0 1 IHAF CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)O[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C 2356595320 BKWPGCSUOPJCKO-ISCUPUACSA-N 449.591 3.987 0 1 IHAF COc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c(OC)c1OC 11663005 XJSLGFLEWBJOQG-GOSISDBHSA-N 443.450 3.984 0 3 IHAF COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1c1ccc(N(C)C)cc1 12478575 WEFRHBQBSXQIBL-INIZCTEOSA-N 428.432 3.585 0 3 IHAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1 15937409 XBZXBUHLKZKRGP-QHCPKHFHSA-N 435.568 3.669 0 3 IHAF CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]12 26502490 SOAAQDRMUAREJG-ITPAEELYSA-N 438.605 3.860 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2OC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1 26653559 PGJRJWITRNXVOG-RRPUWOKSSA-N 445.500 3.886 0 1 IHAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1cccc(OCc2ccccc2)c1 27205739 QORDBJCUPBOKCN-QGZVFWFLSA-N 445.523 3.549 0 1 IHAF O=C(O)C[C@H](NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1 36269313 OCNALRIBAIFGLP-QHCPKHFHSA-N 443.503 3.530 0 1 IHAF in-vivo O=P(O)(O)[C@H](CCCc1cccc(Oc2ccc3occc3c2)c1)S(=O)(=O)O 40421874 ILJWMHLLBUNHIQ-SFHVURJKSA-N 426.383 3.939 0 1 IHAF in-vitro O=C(NCCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1 45318282 KOQPIHLTTLAYKF-UHFFFAOYSA-N 433.560 3.502 0 1 IHAF CN(c1ccccc1)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1 71296840 SPIWOLIEUWRHGI-UHFFFAOYSA-N 446.555 3.661 0 1 IHAF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1coc(-c2ccccc2C)n1 82073903 CNJBVAVRDTUAEK-UHFFFAOYSA-N 428.577 3.740 0 1 IHAF CC[C@@H](C)NC(=O)c1cnc(N(C)CC(C)C)nc1-c1cc(OC)c(OC)c(OC)c1 82144190 OHQYHHWVRXRTIX-OAHLLOKOSA-N 430.549 3.790 0 1 IHAF COc1cc(N2CCC(N)CC2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95557763 MDUATHRSWMAXFF-UHFFFAOYSA-N 436.560 3.536 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5cncnc5)CCCCN4[C@H]3CO)cc2)c1 95874835 NFGCDKGNBZIXOR-PVHODMMVSA-N 444.579 3.577 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)cc1 95875244 BFAJUVPOTUOYBT-GVAUOCQISA-N 437.584 3.705 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1 95894619 CCCMDIPFDONFPS-BHDDXSALSA-N 448.910 3.756 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@]2(C)CC/C=C(\C)C[C@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C\C)[C@H]12 95914889 KXCUYZCPRWSGBR-RXWNAQIESA-N 446.540 3.962 0 1 IHAF biogenic,in-vitro O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)N1CCN(c2ccncc2)CC1 103199138 DYDVHKHQTRSQGK-VOTSOKGWSA-N 436.519 3.691 0 1 IHAF C[C@@H](Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1 113648856 OWTMTJWDZILAMW-SNVBAGLBSA-N 437.385 3.642 0 1 IHAF CC(C)c1cccc([C@H]2C[C@H](NC(=O)c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1 114340409 RGHDCEWWRDGKOC-ZEQRLZLVSA-N 435.568 3.850 0 1 IHAF Cc1c(Cc2ccc(=O)n(Cc3c(F)cccc3F)n2)c2cc(F)ccc2n1CC(=O)O 117015119 CRVCRSDHYHVWKE-UHFFFAOYSA-N 441.409 3.647 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)c(OC)c1 195393392 DBNVSRVFBCRPDT-HAQVFJSGSA-N 444.487 3.514 0 1 IHAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@@H](C)O[C@@H]3c2ccc(Cl)o2)c1 209512081 OZIRLIITHWTWGN-LRTDBIEQSA-N 439.899 3.769 0 1 IHAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-n1cnc(C)c1 299832922 MIQMEJLKMKROBE-UHFFFAOYSA-N 443.511 3.770 0 1 IHAF CN(C)CCOc1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019537 NBRRTBNMBBKDRV-UHFFFAOYSA-N 437.525 3.509 0 1 IHAF O=C(c1cnc(Cl)nc1C(F)(F)F)c1c(CO)oc2cc(Br)cnc12 587276716 TXAPTVDDIOXUNJ-UHFFFAOYSA-N 436.571 3.776 0 1 IHAF COC1=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@]12CC(=O)c1cc(C)cc(N)c1O2 587409714 SONFMZLQDVDWOP-RUZDIDTESA-N 447.443 3.962 0 1 IHAF O=C1Nc2ccccc2O[C@H]1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657908 GGJDUZFXVIOZBR-FQEVSTJZSA-N 447.397 3.772 0 1 IHAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(N)ccnc2[nH]1 587788307 XBSLBPCXWWGZMH-UHFFFAOYSA-N 436.424 3.514 0 1 IHAF Cc1nn(C[C@@]2(C)c3c(F)cccc3C[C@H]3CCCN32)cc1I 963094991 BWPVMTZFIYAILM-KDOFPFPSSA-N 425.289 3.871 0 1 IHAF COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2N2CCC[C@@H](CN)C2)c1 1857565242 GVEIJKANJLOMJH-MOPGFXCFSA-N 445.567 3.818 0 1 IHAF CCn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(Cl)c1)CC2 1857589625 TYNSCWWAACZQFM-UHFFFAOYSA-N 444.362 3.943 0 1 IHAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356301516 KTDIEEDTMGSALL-IYRWYFENSA-N 441.934 3.626 0 1 IHAF CC[C@]1(O)CC[C@@H]2[C@H]3C=C[C@@]4(CCC[C@@H]1N24)[C@H]1C(=C3)OC(=C2OC(=O)C(C)=C2OC)[C@@H]1C 2356448583 IBTINVNISWQTJB-FEVWTODQSA-N 439.552 3.938 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@@]1(C)CO 2356651806 CNJIHLWSBQPFHP-QUYQLBJSSA-N 430.677 3.683 0 1 IHAF CC(=O)O[C@@H]1O[C@@H]2OC(=O)[C@H](OC(C)=O)[C@]3(C)[C@@H]2[C@@H]1CC[C@@H]3[C@]1(C)CCCC(C)(C)C1 2356801141 RJRPXXCTMOLUOW-CCKNVEJISA-N 436.545 3.976 0 1 IHAF CCCCN(CCCC)S(=O)(=O)c1ccc2oc(C(=O)N3CCOCC3)c(C)c2c1 3046976 QYUFUYCMLKOCMZ-UHFFFAOYSA-N 436.574 3.805 0 3 IHAF Cc1nc2ccc(C(=O)N3CCC[C@@](CO)(Cc4ccc(F)cc4F)C3)cc2nc1C 11933945 CMIKJGFTTOGZGA-XMMPIXPASA-N 425.479 3.982 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)cc1 769648 RDVNVFCMIYRLDP-JCTONOIOSA-N 449.576 3.626 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)N1CCOCC1 770928 SUUFPCZXJMZVPV-PZJWPPBQSA-N 432.879 3.828 0 1 IHAF CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)NCc2cc(Br)ccc2OC)C1=O 2934194 ASLXXUIEUWNXHQ-KRWDZBQOSA-N 447.329 3.587 0 1 IHAF C[C@@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccccc1 13785261 VDRFPLUIQRTPGT-OPUGRVOMSA-N 441.483 3.672 0 1 IHAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CCN3CCCCC3=O)n2C)CC1 53046120 GHSIPNWAVPZPAC-UHFFFAOYSA-N 438.616 3.690 0 1 IHAF COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 64528339 QIQHCIMAWQVIAP-UHFFFAOYSA-N 433.528 3.952 0 1 IHAF C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(N)=O)cc1)CC2)c1ccc(C(=O)O)cc1 66058930 GRILWJKCWPYXRU-INIZCTEOSA-N 443.503 3.537 0 1 IHAF CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3sc(C(C)(C)O)cc3n2)cc1 71318334 SZCIVAGLLOHSLG-UHFFFAOYSA-N 441.557 3.564 0 1 IHAF CN(c1cc2ncc(=O)[nH]c2cc1NC(=S)NC(=O)c1ccccc1)C1CCCCC1 72106591 FTWIBUGWDLHHEM-UHFFFAOYSA-N 435.553 3.819 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82209264 DUFTVRNELLJIQD-BZBSQGPISA-N 442.600 3.757 0 1 IHAF COc1cc(C(c2ccc(O)c(OC)c2)[C@H](CO)c2ccc(O)c(OC)c2)ccc1O 96931860 YYZUHPNBYRRBOR-QGZVFWFLSA-N 426.465 3.737 0 1 IHAF CCN(CC)C1CN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)C1 144205800 VHIMLZIMLHISCQ-UHFFFAOYSA-N 441.539 3.930 0 1 IHAF CCc1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN(CC)CC)n2)on1 166549433 UBEDIZCVZASFTE-UHFFFAOYSA-N 440.552 3.704 0 1 IHAF Fc1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N[C@H]1C2CCC(CC2)[C@@H]1c1nn[nH]n1 231128820 PBMXGNXNEBOBGM-SBBZOCNPSA-N 439.886 3.710 0 1 IHAF in-vitro C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257390209 BTSHHJQHTVNSLW-LAPCOGKESA-N 446.628 3.944 0 1 IHAF endogenous,in-man CN(C)S(=O)(=O)c1ccc(OCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 586932058 UNOJETMVRWZBNU-UHFFFAOYSA-N 444.738 3.808 0 1 IHAF O=C(O)c1cccnc1SCc1nc2c(I)cnc(Cl)c2[nH]1 586968422 OGGWEEOHHJDCRH-UHFFFAOYSA-N 446.657 3.601 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)[nH]c2c1 587079155 HAHLIPZJWZETGV-QGZVFWFLSA-N 445.976 3.971 0 1 IHAF CN(C)CCOc1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1 587117552 FKHFJIIHWRZGDR-UHFFFAOYSA-N 446.271 3.724 0 1 IHAF Fc1cccc(Cn2nnc(-c3nc4c(F)cnc(Br)c4[nH]3)c2Cl)c1 587160970 JNPYLAPTVPILKS-UHFFFAOYSA-N 425.624 3.959 0 1 IHAF COC(=O)/C(=C/N(C)C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337137 NLVPCZKZSSFQSN-PUDLHIGXSA-N 425.456 3.658 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](N=O)C(=O)Nc1cccnc1)[C@@H](C2)C3=O 587432024 JPALEDBXFQKGMZ-ANJVHQHFSA-N 429.432 3.507 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559067 VPYQGACJVBBYJJ-RDPSFJRHSA-N 438.407 3.960 0 1 IHAF O=S(=O)(Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)c1ccc(Cl)cc1 587563067 POXFZLRRROOJEX-UHFFFAOYSA-N 428.857 3.557 0 1 IHAF Cc1cc(Cl)ccc1OCn1ccc(C(=O)n2ncc3ccc(Cl)cc3c2=O)n1 587651198 FMQFEPWSKARUFG-UHFFFAOYSA-N 429.263 3.933 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@H](C)n3cccn3)c(=O)c3ccccc23)cc1OCC 587669715 MUFBBKIGMLPPDP-INIZCTEOSA-N 432.480 3.959 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@@H](c2cccc(N3CCN(Cc4ccccc4)CC3)c2)N1 962900660 JCYFUNFQICFSAD-AZGAKELHSA-N 445.538 3.836 0 1 IHAF COc1cc2c(cc1OC)[C@@H](c1ccc(N)cc1OC)N(C(=O)c1ccccc1N)CC2 963144870 VNTUFHZYEGLUJG-XMMPIXPASA-N 433.508 3.665 0 1 IHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@H]4C[C@@H]4C)cc3)C2)c1F 1772612664 AYIWQOZNWIPVCM-FEHORTKBSA-N 441.551 3.723 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(F)c(C(=O)NC[C@@H](C)O)cc21 1857600707 IZCVFKXHPJLXFS-QGZVFWFLSA-N 447.510 3.590 0 1 IHAF CN(C)CCNS(=O)(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1 1857749487 MNEYGKTUFHBSBT-UHFFFAOYSA-N 430.618 3.883 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@H]1[C@@H]2O 2356671832 NFIWDODYYNWZLI-QEYZJBADSA-N 428.525 3.950 0 1 IHAF CC1=Nc2ccccc2/C1=C/NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 103916700 MFZFJAFAQDGHBA-XDJHFCHBSA-N 428.500 3.515 0 3 IHAF Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2ccc(F)cc2F)cc1 1662995 HKRGRJHREZWSQC-SFHVURJKSA-N 433.476 3.908 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCN1CCOCC1 4213475 XXPDWDKGLWQLRL-DHIUTWEWSA-N 431.577 3.548 0 1 IHAF CC(=O)NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)c(F)c1 13526721 COBMDKQSHHIOLV-UHFFFAOYSA-N 445.369 3.661 0 1 IHAF CN1[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4ccccc43)[C@@H]21 13660590 KIKXSUICCPMQOQ-NIKGAXFTSA-N 430.430 3.626 0 1 IHAF CCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1 14516273 AWAOOWRLQZUOBX-UHFFFAOYSA-N 430.453 3.888 0 1 IHAF biogenic CC(=O)Nc1ccc(N2CC=C([C@@H]3C[C@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 34046858 SCNUXIXFSVZMIF-UYAOXDASSA-N 425.872 3.624 0 1 IHAF CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O 40422939 ZEQYJIZWUVJHMZ-DEOSSOPVSA-N 425.525 3.896 0 1 IHAF CCCc1ccc(C(=O)N2[C@H](c3nccs3)[C@H](C(N)=O)C[C@]2(CC(C)C)C(=O)O)cc1 58570467 JBAWXMHSBSNDCS-IEGUWTFLSA-N 443.569 3.654 0 1 IHAF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 84705304 XWQSJFHWEVTSNC-HSZRJFAPSA-N 438.491 3.727 0 1 IHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C)C[C@H]1C 95688646 VAJTWMVZCANAHM-STSQHVNTSA-N 445.604 3.641 0 1 IHAF CC(=O)N(C)CCOc1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 143498347 LYADIOPMOHMKAC-QFIPXVFZSA-N 443.425 3.779 0 1 IHAF Cc1nc(N[C@H](C)c2cccc(OC[C@@H](O)CO)c2)cc(-c2ccc3ncsc3c2)n1 205336652 VVSKAJRUQNMWDK-KDOFPFPSSA-N 436.537 3.967 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2c(ccc3ccc(=O)oc23)OC1(C)C 238759885 CXYFDWDJPQPFOZ-HBTBGPTKSA-N 442.464 3.604 0 1 IHAF CC(=O)[C@H]1[C@@H]2C(=O)O[C@@H]3C[C@H]4[C@@](C)(CC[C@@H]5C(C)(C)CCC[C@]45CO)[C@@H](C[C@H]1O)[C@@]23C 238760284 ODRREYNMJHGITF-IEOFACGSSA-N 432.601 3.745 0 1 IHAF COc1ccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2c1 261121988 JRWPLCRZNWTISI-UHFFFAOYSA-N 446.551 3.761 0 1 IHAF COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3cc(F)ccc3n2)CC1 473247226 BVXTUFOXINIFQV-UHFFFAOYSA-N 436.531 3.715 0 1 IHAF Cc1c(Br)cc2nc(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)[nH]c2c1C 586955331 PDQUTLVVIRRSSK-UHFFFAOYSA-N 449.374 3.509 0 1 IHAF CCn1cc(Br)c(Cc2nc3cccc(I)c3[nH]2)n1 587001303 VTQUAGOPMVJDER-UHFFFAOYSA-N 431.075 3.737 0 1 IHAF COC(=O)c1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n2c(C=O)cccc12 587585603 FCTXEELOHNTHBD-XUZZJYLKSA-N 443.411 3.947 0 1 IHAF COc1nc(OC)c(OC)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1OC 587589278 UJDMAIIKFXAZOP-DNVCBOLYSA-N 439.420 3.525 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731801 ZZFUPKQXNKEQPT-YBTHPKLGSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587840713 MRBFKXPNARIVRK-CWTRNNRKSA-N 441.366 3.636 0 1 IHAF NC(=S)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cc2ccccc2nc1N1CCOCC1 653721755 NXVCJDBDYMKPAR-OAQYLSRUSA-N 435.528 3.605 0 1 IHAF CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1 653850200 ULQNFTDICJMQAO-UHFFFAOYSA-N 449.532 3.976 0 1 IHAF COCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(OC)cc3)o2)C[C@@H]1C(C)C 2356657882 WUQXCNFNTYDZKM-IRFCIJBXSA-N 427.545 3.905 0 1 IHAF CC1(C)O[C@]2(C[C@@H]1[C@]1(C)C=CC(=O)O1)C[C@@H]1[C@H](CC[C@]34C[C@@]13C(=O)O[C@@H]4c1ccoc1)O2 2356728123 ZLKNSNBMQLJCPU-HIDCCKRCSA-N 440.492 3.836 0 1 IHAF CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O 2934163 JNUHJRKIOKTZCN-OAQYLSRUSA-N 441.959 3.810 0 1 IHAF CCCOC[C@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4OC)n3)OC2=O)C(=O)O1 4199138 LHQPWHRGXPYDGT-YKAGIRRDSA-N 446.525 3.786 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NC[C@H](O)CC 4212317 NYGVUNHYFIRBIE-CDHQVMDDSA-N 436.549 3.613 0 1 IHAF CS(=O)(=O)c1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 13443522 BZJSHEKGGJTWLW-UHFFFAOYSA-N 447.576 3.696 0 1 IHAF CCCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15959027 PSOZGBXLJXJJBO-NLFFAJNJSA-N 438.572 3.925 0 1 IHAF biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2cccnc2)cc1 28890834 OLBUIUMBELECFX-UHFFFAOYSA-N 429.929 3.555 0 1 IHAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cc(F)cnc3F)c2)C1=O 64503975 MOACUBOFXBSLGO-JOCHJYFZSA-N 444.388 3.868 0 1 IHAF O=C(NCC1(CO)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72181166 JSFSEOCLSDKICQ-UHFFFAOYSA-N 435.528 3.727 0 1 IHAF CN1C(=O)N(c2cccnc2Cl)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl 95565603 SHGQJHIPHUIWRY-ZDUSSCGKSA-N 447.244 3.964 0 1 IHAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C 95690742 JELNQRUVVFGWSZ-IEGUWTFLSA-N 445.604 3.641 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2nccs2)[C@@H](CO)N3)c1 95878748 KJPRLQVAZHXAED-ZFJSRUIDSA-N 448.592 3.862 0 1 IHAF CCCNC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3cccc(Cl)c3)C[C@@H]21 95893956 PRTXYRQXPGUTJS-SLFFLAALSA-N 428.920 3.640 0 1 IHAF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@]5(C[C@@H]4[C@](C)(O)C(C)C)[C@@H](C2)N(C)CC[C@@]315 100825045 DGCJDEPVSXDXCG-VRRKAHGRSA-N 427.585 3.547 0 1 IHAF CCN([C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1c(C)noc1C 101403177 YANSIERJWDUHRY-MOXGXCLJSA-N 441.544 3.709 0 1 IHAF O=C(NCc1cccc(Cl)c1)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302969 YTUMNGGXAMTEHR-UHFFFAOYSA-N 429.814 3.976 0 1 IHAF O=C(c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)N1CCc2cc(F)ccc21 103303343 FHJDERXELJTUQL-UHFFFAOYSA-N 425.370 3.735 0 1 IHAF CC1=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](OC(=O)c4ccccc4)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103541526 KLMKTIKJNCIWMW-JTOBKRNASA-N 436.548 3.708 0 1 IHAF biogenic,in-vitro CCCc1cc(-c2cnn(C(CO)CO)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144920993 SGQFOQDTNFEHFH-JOCHJYFZSA-N 432.442 3.807 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C1CCC(F)(F)CC1 148495260 NYPXLADZHKJEIQ-QGZVFWFLSA-N 436.524 3.995 0 1 IHAF CC1(C)O[C@@H]2CC(=O)O[C@]2(C)[C@H]1Cc1cc2c(o1)CC[C@]13C[C@]21C(=O)O[C@@H]3c1ccoc1 238736216 UJNXMRNWXGAXDK-KHCVRTGKSA-N 438.476 3.787 0 1 IHAF COc1cccc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12 261153409 PJLMSVFWGBMBRV-UHFFFAOYSA-N 446.551 3.761 0 1 IHAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 299883969 SHKPQAVRWIPOTQ-QFBILLFUSA-N 449.555 3.577 0 1 IHAF O=C1N(Cc2ccccc2)c2cccn2S(=O)(=O)N1Cc1cccc(Br)c1 473082845 LKLNCZZOHBRGCO-UHFFFAOYSA-N 446.326 3.986 0 1 IHAF CCOC(=O)c1ccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c2c1 586984124 IJBFIPYBWIOPTN-SFHVURJKSA-N 430.302 3.922 0 1 IHAF Cc1nc2[nH]c(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)nc2cc1Br 587196911 ZDMPCPUUUIEBKS-LBPRGKRZSA-N 425.327 3.945 0 1 IHAF Cc1cc(Br)c2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587201618 ADZTTWBPEKGHJJ-OAHLLOKOSA-N 432.274 3.556 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn([C@@H]3CCS(=O)(=O)C3)c1Cl)CC2=O 587491563 LIGAZQBYXGLGBE-PXAZEXFGSA-N 438.933 3.569 0 1 IHAF O=C(OCc1ccccc1)N1CCC[C@@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587655259 YQAIGHVUZXBGTL-QGZVFWFLSA-N 425.872 3.739 0 1 IHAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(I)cnc4[nH]1)(C3)C2 587949829 CYHGOMONOPPCBK-CCHVVGMOSA-N 437.281 3.716 0 1 IHAF CC(C)Oc1ccc(-c2nnc(-c3cnn(CCN4CCOCC4)c3)s2)cc1Cl 653713287 XQGOQBVMJLJLRV-UHFFFAOYSA-N 433.965 3.841 0 1 IHAF Cc1cccc([C@@]2(CC(=O)c3ccccc3O)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1 963489948 JGRDQASTSSNTGM-HFZDXXHNSA-N 431.488 3.830 0 1 IHAF COc1ccc(I)cc1[C@@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963629395 BEFZCBCXEMWDLZ-WYRIXSBYSA-N 439.293 3.941 0 1 IHAF O=C(Nc1ccc(F)c(Cl)c1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857539793 VHYHKZUEVIBBDG-UHFFFAOYSA-N 448.907 3.566 0 1 IHAF COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N3CCCC3)C[C@@H]2C(C)C)cc1 2356317572 CQBMHCJHDCODIX-SXWKCWPCSA-N 448.629 3.841 0 1 IHAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(C(=O)CCCc3ccccc3)C2)on1 61930493 PVILRPDCQUTPHB-OAQYLSRUSA-N 432.524 3.729 0 3 IHAF COc1ccc(-c2nc3ccc(Br)cn3c2CC(=O)N2CCCC2)cc1OC 95598733 YGHHQELQXIOJLP-UHFFFAOYSA-N 444.329 3.946 0 3 IHAF CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 28231471 SORXSNFJTDQXLI-UHFFFAOYSA-N 437.866 3.747 0 1 IHAF O=C1Nc2ccc(-c3ncc[nH]3)cc2[C@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45245266 DWZVMPOKZGECQV-LJQANCHMSA-N 434.349 3.966 0 1 IHAF OC[C@@H]1[C@@H](c2ccc(-c3cccc(F)c3)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95874682 ORMVNUUTXAJIFU-NXCFDTQHSA-N 432.543 3.707 0 1 IHAF O=C1N(Cc2cccc3c2OCO3)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173047 KJCKVHGVQQWMCK-UHFFFAOYSA-N 430.508 3.768 0 1 IHAF COc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696527 WINOGBIGQXJWOP-WOJBJXKFSA-N 435.505 3.712 0 1 IHAF CCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Cl)cn3)cc2=O)c(C)c1 169711404 DOWVPAFHIRNTGQ-UHFFFAOYSA-N 425.916 3.777 0 1 IHAF O=S(=O)(Nc1ccnn1-c1ncc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cc1 299820763 CWOQNPKGXOVEBP-UHFFFAOYSA-N 437.325 3.501 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(C)(C)C)nc4[nH]3)c2)o1 586923728 SREFQMWMOHKKIT-UHFFFAOYSA-N 425.514 3.842 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(OC(F)(F)F)ccc3[nH]2)cc1 586946084 GFWHZRVKJCVSSN-AWEZNQCLSA-N 441.431 3.586 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cncc(Br)c2[nH]1 586946418 XGDZGLQKOYSYBC-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CCOC(=O)c1ccc2nc(COc3c(C=O)cc(Br)cc3OC)[nH]c2c1 586980123 KGTGDHDVHCNTFC-UHFFFAOYSA-N 433.258 3.902 0 1 IHAF FC(F)(F)c1nn(CCc2nc3c(Br)ccnc3[nH]2)cc1Br 587118474 NLWLVHDPYJNCCH-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF O=S(=O)(O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587183691 GULUPXVKCCCTBP-DAXSKMNVSA-N 426.235 3.585 0 1 IHAF COC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587591841 FDUWZMWOXPISPI-URXFXBBRSA-N 436.416 3.656 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 587869417 HZSGBJQJCPLUNV-ZDUSSCGKSA-N 440.422 3.870 0 1 IHAF COc1cc2c(cc1OC)[C@](C)(c1cc(OC(C)=O)cc(OC(C)=O)c1)N(C)[C@H](C)C2 962566855 JCTPKXKIRMVTPG-SHACYNPGSA-N 427.497 3.694 0 1 IHAF CC(C)(C)Oc1ccc(OCCCn2c(C(N)=O)cc3ccc(OCC(=O)O)cc32)cc1 1772652353 KKLVLUYEYGRNKX-UHFFFAOYSA-N 440.496 3.850 0 1 IHAF CNCCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1F 1857609797 FPURXWGFKRHEIW-UHFFFAOYSA-N 444.503 3.902 0 1 IHAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)c3ccccc3)sc21 1857610115 PZZDIFKUMCOSHT-UHFFFAOYSA-N 448.544 3.653 0 1 IHAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc(O)c2sccc2n1 1857618169 OPGKMOIMGLFBHX-MWLCHTKSSA-N 425.436 3.694 0 1 IHAF CC(=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@@]21O)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356778888 GUGKETBJPXLNIM-DZJWULBMSA-N 448.600 3.638 0 1 IHAF CN(C)CCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451587 WHOOZDLAJIKMBZ-UHFFFAOYSA-N 426.520 3.652 0 1 IHAF aggregator COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4[C@@H]4C[C@H]34)c2)c(OC)c1 13596563 XBURRTUYWLXGOK-YHJOEHAESA-N 444.487 3.514 0 1 IHAF COc1ccc2[nH]c(C(=O)N[C@H]3N=C(c4ccccc4F)c4ccccc4NC3=O)cc2c1 13601733 FJKVMAGMTNNVHP-HSZRJFAPSA-N 442.450 3.861 0 1 IHAF COc1ccc([C@@H]2Sc3ccccc3N(C[C@@H]3CCCN3)C(=O)[C@@H]2OC(C)=O)cc1 13650827 AZBPGTMSEVIILY-WTOYTKOKSA-N 426.538 3.559 0 1 IHAF O=C1NCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 26667583 SUHGCSTVQXPTOC-GMAHTHKFSA-N 442.966 3.699 0 1 IHAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCCF 29338422 HXWLAJVUJSVENX-NCOADZHNSA-N 431.289 3.760 0 1 IHAF world CCOC(=O)C1=CN(C2CC2)c2c(cc(N)c(N3CCC4=C(C3)[C@@H](O)CCS4)c2C)C1 49036517 AAFBBDVVEHDFLQ-FQEVSTJZSA-N 441.597 3.511 0 1 IHAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@]56C=CC(=O)O[C@H]5O6)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1 49877964 FPSOKWLLCMWZPL-LMTCXYETSA-N 442.552 3.916 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCCC[C@@H]1O 72139761 CGKHAKNUNHIBMG-HBMCJLEFSA-N 449.378 3.683 0 1 IHAF Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1 84704150 CPBSLAZOCYUNLG-NRFANRHFSA-N 445.548 3.541 0 1 IHAF COc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)C 95595742 YGXXZFLKCGZDIF-UHFFFAOYSA-N 439.516 3.710 0 1 IHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95866061 MDCOJHIZRWUMFX-OYRHQHFDSA-N 445.494 3.696 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(CC5CC5)C[C@H]34)cc2)cc1 95875022 FYZZZDWKAPHWBL-PFBJBMPXSA-N 447.623 3.690 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101099783 LLYKFTJDMLXUDK-XIVUVDIESA-N 433.548 3.542 0 1 IHAF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4ccccc4)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103018688 LLYKFTJDMLXUDK-HLACTYIYSA-N 433.548 3.542 0 1 IHAF CC(=O)Nc1cc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccc1F 144551865 SSGWQCRERAHADT-HXUWFJFHSA-N 437.475 3.702 0 1 IHAF Cc1cccc(-c2ccc(F)cc2C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 167181381 OANHVFVIIQWUNC-OALUTQOASA-N 431.515 3.811 0 1 IHAF NC[C@H](c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1 218695134 IVIHGYDROQUEOM-CQSZACIVSA-N 444.299 3.799 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@H]2[C@@H](C)C(F)(F)F)n1)c1ccc(CO)c(F)c1 226127065 KTKQDRRLZACGRQ-FTGAXOIBSA-N 446.376 3.944 0 1 IHAF CCn1c(NC(C)C)nc2c([C@H]3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O 231225929 OSIAQFSEAYCSKV-HNNXBMFYSA-N 425.558 3.631 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 586953458 OYJDCDZKLHQUMP-UHFFFAOYSA-N 425.417 3.901 0 1 IHAF CC(=O)N[C@H](Cc1nc2ccnc(Br)c2[nH]1)c1ccc(Br)cc1 586986030 UQZCILHOHNSLLN-CYBMUJFWSA-N 438.123 3.903 0 1 IHAF C[C@@]1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)C=C(c2ccccc2F)NO1 587154069 CKDAVNMWBXPPLV-KRWDZBQOSA-N 427.379 3.787 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C=C(C)N(Cc4ccc(OC)c(OC)c4)C(=O)C1)[C@@H](C2)C3=O 587438063 MXDNSIHCMVKZNZ-AVRWGWEMSA-N 435.476 3.535 0 1 IHAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 587560271 DRABQZPCTWWBAJ-HFPQDZATSA-N 449.551 3.794 0 1 IHAF NC(=O)c1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c[nH]1 587589686 PNLBRVMOOJMYLA-OFVILXPXSA-N 426.428 3.725 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587770739 SYLJLELQQRIQFD-JEOXALJRSA-N 427.314 3.875 0 1 IHAF Cc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)s1 963223513 BFTQRUJQVXDTHH-OXQOHEQNSA-N 434.439 3.969 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(OCCN3CCCCC3)cc2)N1 963228755 IVUOZYFXXGEIFP-RPBOFIJWSA-N 431.536 3.788 0 1 IHAF NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1 1857560369 YVUMGRGBUXDTQI-UHFFFAOYSA-N 432.871 3.521 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c4ccccc34)sc2n1 1857600512 IFTGQCRYFYTCCA-UHFFFAOYSA-N 445.592 3.722 0 1 IHAF CC(C)(C)CN[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356288340 AZIWMBCRDLDMDT-WTGUMLROSA-N 437.506 3.699 0 1 IHAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345202 MHHAGCKXSLPDOU-CHFDUSJHSA-N 445.512 3.795 0 1 IHAF O=C(Nc1ccc(F)cc1)[C@@H](CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 95570586 GXYYHCIBJITKNL-JOCHJYFZSA-N 435.499 3.817 0 3 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1C2 13374496 XTSSAALSNSPVIH-RGWZMNCVSA-N 428.525 3.904 0 1 IHAF in-man O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1=Cc2ccccc2C1 13589842 KDUABGHADAVNCI-HSZRJFAPSA-N 426.472 3.691 0 1 IHAF O=S(=O)(CC(F)(F)F)N(Cc1cncnc1)c1cccc(COc2ccccc2)c1 28362778 XHFXJHPRYFWKDD-UHFFFAOYSA-N 437.443 3.954 0 1 IHAF COc1ccc2[nH]cc(Cc3nn4c(Cc5ccc(OC)c(OC)c5)nnc4s3)c2c1 28712883 BFLFOLYRPQZBMX-UHFFFAOYSA-N 435.509 3.875 0 1 IHAF COc1cc(CC(C)=O)c(-c2c(CC(C)=O)cc(OC)c(OC)c2OC)c(OC)c1OC 38250104 GXDZHOUJAOUHPZ-UHFFFAOYSA-N 446.496 3.668 0 1 IHAF biogenic O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCCN2CCOCC2)c1 40861233 RAKAPPJABUBSGD-UHFFFAOYSA-N 440.584 3.902 0 1 IHAF C[C@H]1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1 66101142 ZFBVHBCZNNALTI-NRFANRHFSA-N 439.648 3.947 0 1 IHAF CSc1ccccc1Nc1nc(N2CCN[C@H](C)C2)nc2c(NCC3CC3)ncnc12 84653866 IZLJQTWVVNCVTR-CQSZACIVSA-N 436.589 3.505 0 1 IHAF C[C@H]1C(=O)N[C@@H](c2ccc3c(c2)OCO3)C/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C 95663563 VYMVFFWJSQISGH-JUJRHMQISA-N 436.508 3.851 0 1 IHAF COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2OC)cc1 96938638 XDIXZWQFIJMCRC-RIYZIHGNSA-N 447.491 3.955 0 1 IHAF C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 119264008 ILVZNZHXRYGRGV-UFFLHODDSA-N 448.644 3.880 0 1 IHAF in-man COc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)NCc2cccc3ccccc23)cc1 144247199 HMNBKWNEJGMBRQ-DEOSSOPVSA-N 431.536 3.881 0 1 IHAF in-vitro COc1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c(OC)c1 169298248 XBURRTUYWLXGOK-SYNBWIPHSA-N 444.487 3.514 0 1 IHAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCc3cccc(OC)c3)cc21 169308089 KNVYAZTZZYKWBR-WJOKGBTCSA-N 434.517 3.772 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2cc(F)cc(F)c2)cn1 221681979 JWXZESLECHVDLG-HZMBPMFUSA-N 436.369 3.547 0 1 IHAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)[C@H]4CCOC4)cc3)C2)ccn1 261091657 DPDYUCUOIIDMAH-LEDOBFOHSA-N 439.556 3.740 0 1 IHAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(NS(C)(=O)=O)cc3)[nH]c2c1 586950228 CZMOVDAXQPHWSC-UHFFFAOYSA-N 438.303 3.541 0 1 IHAF Cn1ccnc1[C@](O)(Cc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2)C(F)(F)F 586985793 GIMPFTDTYPJRDF-JOCHJYFZSA-N 439.393 3.878 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(F)c(OC)c3N)[nH]c2c1 587133517 RMBQVGXHAFAMKP-UHFFFAOYSA-N 442.472 3.769 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)O2 587379202 ZYUGTMVJYCSLRP-KKHYBRAUSA-N 432.318 3.853 0 1 IHAF CN1CCC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587595661 PUDZVTASMMJEBD-HCYUJWNOSA-N 430.460 3.513 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606437 CLZGHZXMHNKYCJ-SQJMNOBHSA-N 432.428 3.747 0 1 IHAF CCc1c(C)nc(-n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)nc1O 587665979 VNVXLVUNLCIHII-UHFFFAOYSA-N 445.523 3.971 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(N)=O)(c2ccc(Br)cc2)N1 587684970 WYPOWIUOAKOADD-HUTHGQBESA-N 442.126 3.614 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587830203 CAMAHWUZBSPPOW-MWZHTJJXSA-N 438.337 3.734 0 1 IHAF CC(C)N1CCN(c2ccc3nnnc(Nc4cccc(OC(F)(F)F)c4)c3n2)CC1 653780426 AKLADILLCICRFP-UHFFFAOYSA-N 433.438 3.592 0 1 IHAF C[C@]1(Cc2nc(-c3ccc(Br)cc3)no2)NCCc2c(C(=O)O)cccc21 963130221 IUFJFEJMDHFIGY-HXUWFJFHSA-N 428.286 3.801 0 1 IHAF COC(=O)[C@@H]1C[C@@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccc21 963170775 ANGXPUZBGSVBOG-UFAGZECESA-N 439.817 3.862 0 1 IHAF CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1C[C@@H]2CC[C@H](C1)N2 1857617452 DFEFLNZDQGTJML-KDURUIRLSA-N 449.624 3.662 0 1 IHAF CCN(CC)C[C@@H](C)NC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1 1857646622 YQKPETSYHYDYSV-MRXNPFEDSA-N 434.569 3.980 0 1 IHAF CCOC(=O)c1c[nH]c2ccc(-c3ccnc(O)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911576509 KZMKCLRLBRXSLL-SAABIXHNSA-N 449.555 3.528 0 1 IHAF CC(C)=CC=C[C@H](C)[C@@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O)c2O 2356553481 BTLXHAVSFCDQMB-NVNLJJMDSA-N 432.557 3.658 0 1 IHAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1 199271124 MAGAILLJWDFPLH-GBESFXJTSA-N 433.593 3.892 0 3 IHAF COc1cc(CCC[C@@H]2OC(=O)NC2=O)ccc1OCc1nc(-c2ccco2)oc1C 1485252 MWAWVTYQASXVJZ-KRWDZBQOSA-N 426.425 3.788 0 1 IHAF COc1ccc(CCCOC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)cc1 13441812 OEUIAKHIMKCDRU-JOCHJYFZSA-N 431.554 3.723 0 1 IHAF COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1C(=O)NCc1ccc(C(C)(C)C)cc1 27626461 CXKCGNWJXTWUOO-IBGZPJMESA-N 426.538 3.817 0 1 IHAF CN(C)C(=O)c1cc(OCCCN2CCOCC2)ccc1OCc1ccccc1Cl 28703644 BXTBBNDRCZWMOV-UHFFFAOYSA-N 432.948 3.722 0 1 IHAF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)c(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O 31170213 ZGWIWQJHQKPWGB-PMACEKPBSA-N 435.568 3.878 0 1 IHAF biogenic Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 35246695 CAFOFLPFZNXQRW-UHFFFAOYSA-N 426.494 3.996 0 1 IHAF CCCN1C(=O)N2C[C@@H](Cc3ccccc3)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21 36273977 PTDZEHMCWDDBLT-SGAUDOEVSA-N 433.556 3.770 0 1 IHAF Cc1c(C)n(C2CCCC2)c2ncnc(OC3CCN(CC(=O)NCC4CC4)CC3)c12 45338870 OABPSRWBJPVULF-UHFFFAOYSA-N 425.577 3.533 0 1 IHAF CCOC(=O)c1ccc(Nc2cc([C@H]3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1 66105099 VISPRZALIOPZFK-KRWDZBQOSA-N 445.527 3.517 0 1 IHAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)c2cccc3ccccc23)N(C(=O)c2cnccn2)C1 82198217 KFEZYNQJULGGIU-VAXXYWNWSA-N 446.551 3.907 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)cc1 95562436 MPOZOLBTFHJUBC-QFIPXVFZSA-N 425.506 3.548 0 1 IHAF COC(=O)C(=O)O[C@]1(C(C)=O)C[C@@]2(c3ccccc3)O[C@@]1(c1ccccc1)c1ccccc12 102943179 BUCYCYBQXGGILI-QKDODKLFSA-N 442.467 3.652 0 1 IHAF C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1 103252141 OARXYWDYXBWAPJ-UYBVGCJSSA-N 436.581 3.864 0 1 IHAF CCO/C(O)=C1/C(C)=NC(=S)N[C@@H]1c1ccc(OCC(=O)N2CCCCCC2)cc1 103342862 KVOGYPXHQGBDKE-GOBJLOIFSA-N 431.558 3.664 0 1 IHAF Cc1cccc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 116823772 GHUHSBODLUMBPT-KDURUIRLSA-N 431.515 3.811 0 1 IHAF O=S(=O)(c1ccc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2c1)C(F)(F)F 586997152 NXCKBWTYJPSXOQ-CYBMUJFWSA-N 435.221 3.701 0 1 IHAF O=C(Cn1nc(C2CC2)cc1C(F)F)c1c(CO)oc2cc(Br)cnc12 587275530 CPVMXQUZXOVVFQ-UHFFFAOYSA-N 426.217 3.977 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(C(=O)OC(C)(C)C)CC4)o1)[C@@H](C2)C3=O 587442367 IMNINGWHDDODIM-KSFYIVLOSA-N 440.496 3.834 0 1 IHAF CCNC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC 587567933 AVDXIVDXTGLUPG-DHLKQENFSA-N 449.459 3.619 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776307 XFKHLFOLOBLUJU-FKIZINRSSA-N 441.341 3.728 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587851603 XGPNZXDWMJLWQK-BUXKBTBVSA-N 442.350 3.632 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1 653807572 SITHPEJPTOZHIX-KRWDZBQOSA-N 443.577 3.805 0 1 IHAF COc1ccc([C@H](O)[C@]2(c3ccc(OC)cc3)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962929162 HBAVTWHBFPRFLN-AHKZPQOWSA-N 446.547 3.529 0 1 IHAF COc1ccc2c(c1)OC(=O)C[C@]21NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962955480 KQGDCCAKWMPZOM-QFIPXVFZSA-N 433.426 3.918 0 1 IHAF COC[C@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CCN1 1772585711 MXMPAEFBKRMQFZ-OAHLLOKOSA-N 446.429 3.501 0 1 IHAF O=C(CCN1CCC2(CC2)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857583829 VQCXIIQQDWRPNT-UHFFFAOYSA-N 439.610 3.880 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OC[C@@H](O)CN5CCOCC5)CC[C@@]43C)[C@@H]1CCC2=O 1911576952 JZEOYFRYJIKIKB-SSHVMUOYSA-N 433.633 3.677 0 1 IHAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@H]1O 2356557653 VRCNIKFDZXTVPH-AGILITTLSA-N 448.556 3.683 0 1 IHAF COCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 2484780 YFQDLNHAPNQYJS-UHFFFAOYSA-N 426.469 3.801 0 1 IHAF Cn1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)s/c1=C\C(=O)C(C)(C)C 9490947 NNSHOYGELDSIMY-DDACHCBRSA-N 443.572 3.524 0 1 IHAF CC(C)[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 26945661 DOTYNYOUUZXEMK-FIXSFTCYSA-N 426.520 3.841 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccccc1OC 40392760 RSSWEQSAOBEUJO-WOJBJXKFSA-N 435.549 3.647 0 1 IHAF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(N2CCC[C@@H](CO)C2)nc2ccc(OC)cc12 58494051 CPVSNOJFQPJTPG-DCXFCNSXSA-N 439.600 3.606 0 1 IHAF CN(C)CCCc1c2c(nc3cc4c(cc13)OCCO4)-c1cc3ccccc3c(=O)n1C2 58554554 XBEVGDHUFPRXRT-UHFFFAOYSA-N 427.504 3.844 0 1 IHAF CCCN1CCN(C(=O)c2sc3ncnc(N4CCc5ccccc5C4)c3c2C)CC1 82171232 QSYGIUVAJNBQAR-UHFFFAOYSA-N 435.597 3.730 0 1 IHAF CCS(=O)(=O)c1ccc(O[C@H]2CC[C@H](OC)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146350131 MCXAMGDOPCVCLB-IYBDPMFKSA-N 444.553 3.664 0 1 IHAF C/C=C(/C)C(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@@H](O)[C@]2(C)O)[C@](C)(CCC2=CC(=O)OC2)[C@@H]1C 169348825 VKDDURJGOSIYMQ-GBSIHMLNSA-N 434.573 3.702 0 1 IHAF CC(C)(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccc2c1OCO2 169694942 YWSWDBZWSQIFNV-VQTJNVASSA-N 446.459 3.959 0 1 IHAF COCCN1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccc(Cl)cc2)CC1 198340407 UEERFUXXRAKWMP-RUZDIDTESA-N 449.083 3.595 0 1 IHAF COc1cccc(Oc2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1 201210097 RLCBOICFJMARAK-XPBUXGOKSA-N 435.524 3.601 0 1 IHAF O=C(Nc1cc(-c2nc(N[C@@H]3CCNC3)c3sccc3n2)ccn1)c1ccc(F)cc1 223672015 RIXQKJGRHDSTQH-MRXNPFEDSA-N 434.500 3.919 0 1 IHAF COCCN1C(=O)CC[C@H](c2nc3c(S)nc(S)nc3[nH]2)[C@H]1c1ccccc1Cl 587063728 ZXHJQMKGCOZTDE-XHDPSFHLSA-N 449.989 3.677 0 1 IHAF CN(C)C(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238563 DHPCZNHHBHRAPZ-PQNFPLSNSA-N 442.560 3.820 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(F)cc(C(=O)O)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587239333 JKJKYNXIAAVWLF-ODIUBACGSA-N 433.480 3.955 0 1 IHAF CC1(C)OC(=O)C(c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)=C1N 587255628 TYIPLADZUIABSY-UHFFFAOYSA-N 430.386 3.839 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccc(OC(F)F)c2)c2cc(OC)ccc2CCN1C(C)C 962094067 VQMHLVFGWTVBFH-XMMPIXPASA-N 447.478 3.939 0 1 IHAF CCOC(=O)c1cccc([C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140279 JUROFJKYVURPIG-OPAMFIHVSA-N 446.525 3.830 0 1 IHAF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c(N)cccc32)cc1 1772576025 OXQQQGDVCKSTIH-UHFFFAOYSA-N 427.504 3.613 0 1 IHAF Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1 1772581282 WTYKZPRTGLGVHX-HSZRJFAPSA-N 445.498 3.642 0 1 IHAF Oc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H](C2)[C@@]12CC[C@H]1[C@H]3[C@@H](CN1c1cnccn1)C2 1772623855 BGPUMDXLINMSER-WWAHDFDYSA-N 428.580 3.766 0 1 IHAF C=CC(=O)N(C)c1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)c1 1857767110 VSWYVNAXNCHOSN-INIZCTEOSA-N 431.536 3.958 0 1 IHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@H](O)C[C@@H]3C2=O)[C@]1(C)CCO 2356800527 RBUXQUOKORXZMC-SOKLOTKXSA-N 438.649 3.562 0 1 IHAF CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 254129966 ZGSRADNVNCTCOP-HNVMJQKHSA-N 446.584 3.943 0 3 IHAF CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O 601169 HGIVBBHIACENDG-UHFFFAOYSA-N 430.911 3.759 0 1 IHAF CC1(C)C[C@@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 758494 CKCFQKCXGRWCTC-OXQOHEQNSA-N 426.488 3.848 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)C1 767174 ILHGBJPUZOUZGE-GGPKGHCWSA-N 441.553 3.966 0 1 IHAF Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 28461252 WNRXBLJWAZTUIA-UXHICEINSA-N 440.613 3.626 0 1 IHAF COc1cc(C(C)C)c(Oc2cnc(N(C)C)nc2N)cc1I 40954757 MLLJZUWEFDZXKK-UHFFFAOYSA-N 428.274 3.654 0 1 IHAF COc1cc2nc(N3CCN(C)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127628 IZTJUTDWJJJFEB-UHFFFAOYSA-N 441.963 3.707 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2Br)N(C(=O)c2ccco2)C1 82198852 LQGYDDSDIIKHEY-AEFFLSMTSA-N 449.345 3.758 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199180 ODTXUVSIEODHAI-QAPCUYQASA-N 440.968 3.673 0 1 IHAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1 95572396 YQJXEYCSOAXZLM-HXUWFJFHSA-N 438.645 3.598 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95873756 UNIZDRPZBYZPGT-UODIDJSMSA-N 445.538 3.953 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95875153 BCHMWOFCFGOAQM-QHAWAJNXSA-N 444.373 3.906 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 101174661 MBCIBUXZJAIISR-ZNETWIGPSA-N 429.273 3.829 0 1 IHAF CC(C)(C[C@@](O)(Cc1cc2ncncc2[nH]1)C(F)(F)F)c1cccc(S(C)(=O)=O)c1 103250788 BKTGHYFKGYEFMO-IBGZPJMESA-N 441.475 3.565 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)C1 146548910 VPHFZAIDKCROMZ-CABCVRRESA-N 442.387 3.987 0 1 IHAF in-vitro Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@]1(CCN3CC1CC1)[C@H]2O5 169368500 GCLMUAJOPNUVTR-QHWQHVLLSA-N 434.580 3.926 0 1 IHAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4cccc(C)c4C)cc3)nc2n1 586946738 FIISZGXBSUDGHS-UHFFFAOYSA-N 436.493 3.829 0 1 IHAF Cc1cc(Cl)ccc1O[C@H](C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587067749 NRSYZRPIGNLOCC-CQSZACIVSA-N 435.933 3.686 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@]2(CCNC2)C1 587519121 UTBNQGCCPSVTIO-RPBOFIJWSA-N 426.557 3.890 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc(N3CCCC3)ccc12 587598630 XMMIVTDAHZJIGU-OFVILXPXSA-N 428.444 3.802 0 1 IHAF Cc1cc(=O)oc2cc(OC/C=C/CCn3cnc4c(N5CCCC5)ncnc43)ccc12 1857612379 WWAHUYNBIDKTEF-QHHAFSJGSA-N 431.496 3.867 0 1 IHAF FC1(F)CC[C@H](N=c2nc(-c3cccc(Cl)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857649158 WFTCEDYVKXKHBE-PHIMTYICSA-N 430.837 3.630 0 1 IHAF CO[C@@H]1O[C@H]2C[C@@](C)(O)[C@H](CC/C(C)=C/[C@H](O)[C@H]3OC(=O)C=C3C)[C@@]3(C)CCC[C@]1(C)[C@H]23 1911570754 NLQAARNIGCDABM-JUYVRVBOSA-N 448.600 3.900 0 1 IHAF CCC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 2356670484 PUDPYOFDCFHWSX-ORURLMAFSA-N 446.584 3.536 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCC(CO)(CO)O2 2356775751 ALWIMEGFKSOEQI-YNUYDTLTSA-N 446.628 3.801 0 1 IHAF COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccnc3)C[C@@H]2Cc2ccccc2)cc1 61923246 DAKRAFWJADDXEG-XUZZJYLKSA-N 429.520 3.936 0 3 IHAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)Nc2ccncc2)no1 205206376 ZLOJLNDYJSABRF-KRWDZBQOSA-N 436.516 3.720 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccccc1 4055468 FNWMGENTLOLHRZ-RBBKRZOGSA-N 425.916 3.561 0 1 IHAF COc1cc([C@@H]2c3c(oc4cc(C(C)=O)c(O)cc34)C(=O)C[C@@H]2COC(C)=O)ccc1O 14680367 XSBCKPPMOUVNFT-PEBXRYMYSA-N 438.432 3.953 0 1 IHAF biogenic O=C(CCCN1CCN(C[C@H]2CC(=O)c3ccc(F)cc3C2)CC1)c1ccc(F)cc1 22940224 MHWRZIBDNNXDFT-GOSISDBHSA-N 426.507 3.991 0 1 IHAF O=C(NC(=O)c1cccs1)NC1CCN(CCCC(=O)c2c[nH]c3ccccc23)CC1 27984131 SHHWNVVIDSJFIA-UHFFFAOYSA-N 438.553 3.796 0 1 IHAF O=C(OCCF)[C@H]1[C@@H](c2ccc(/C=C\I)cc2)C[C@@H]2CC[C@H]1N2 28711363 RXBAZUHMGOEBGO-MTJIVWGXSA-N 429.273 3.829 0 1 IHAF COC(=O)[C@H]1Cc2ccc(OCCc3nc(-c4ccc(F)cc4)oc3C)cc2OC1=O 40828084 VDSIAIRHKAVLDN-GOSISDBHSA-N 425.412 3.661 0 1 IHAF CCCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1 40952975 WDMMHRSZAREYDM-IBGZPJMESA-N 448.497 3.932 0 1 IHAF CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)O 45497721 JRLWFORAFTYECE-XMMPIXPASA-N 425.525 3.896 0 1 IHAF Cc1n[nH]c2c1[C@H](c1cc(Br)cc(Br)c1)C1=C(COC1=O)N2 71295829 MCNSAGOLQNFVQD-LBPRGKRZSA-N 425.080 3.611 0 1 IHAF O=C(c1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2Cc1cc(F)ccc1F 95794098 MSBHWXQEIAZCAP-BJKOFHAPSA-N 434.486 3.820 0 1 IHAF Cn1cc(-c2cnc3oc4c(-c5cscn5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 96907419 SANCCSVGFPHWTN-HNNXBMFYSA-N 448.508 3.631 0 1 IHAF CCC(F)(F)[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 101176808 KMESOOYCTQWBIE-FQEVSTJZSA-N 447.438 3.534 0 1 IHAF Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1 169329202 UKSKWOWMAMXREK-UHFFFAOYSA-N 431.452 3.981 0 1 IHAF CC1(C)COC(=O)/C=C\C=C\CCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 169344426 CEQYRHXUFZDITL-UXOYDMCCSA-N 433.545 3.516 0 1 IHAF CC(C)CCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697048 VMDGNXGFFZHOON-OYRHEFFESA-N 428.621 3.640 0 1 IHAF COc1cc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2cc1Cl 586945001 AZZASHMJPIPBHC-CYBMUJFWSA-N 435.933 3.658 0 1 IHAF N[C@H](N=O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586959443 KXNZNIPLHAWUGI-AKQDLLBKSA-N 439.541 3.981 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335047 JDWYKORDZINCIW-ARMFNRFLSA-N 449.478 3.939 0 1 IHAF CN1CCN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2F)CC1 587556733 ZNMAPGXKXKKSPT-WIOPSUGQSA-N 434.467 3.986 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(OC)ccn3)c(=O)c3ccccc23)c(O)c1 587665050 KSLKWTVDIKPKEU-UHFFFAOYSA-N 444.491 3.707 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)O)(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)N1 587834838 UBVHHTPIICLZNC-MWZHTJJXSA-N 438.337 3.734 0 1 IHAF COc1ccccc1C(=O)C[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962712890 NGLJBAYSHRMYOE-JXFKEZNVSA-N 425.378 3.940 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@@H]2c1ccc(OCC(=O)O)c(Br)c1 963608391 KXXLQARJFRLZIV-BIBXISHDSA-N 436.302 3.553 0 1 IHAF COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(CCOCCF)c12 1772627714 JKQAKICLZHRRRT-UHFFFAOYSA-N 442.531 3.695 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@](C)(CO)O2 2356482501 NNPPTPHVNWYNAJ-MDGHYOTQSA-N 448.644 3.880 0 1 IHAF COc1cc2c(cc1OC)CN(C(=O)c1c(-c3ccc(F)cc3)noc1[C@@H](C)O)CC2 2356666989 QYKFATIFHDYZRD-CYBMUJFWSA-N 426.444 3.750 0 1 IHAF COc1ccc([C@@H]2OC[C@H]3[C@@H]2[C@@H](OC(C)=O)O[C@H]3c2ccc(OC)c(OC)c2)cc1OC 2356726065 VWDHPSSXYGZTMS-AGIBEUSCSA-N 444.480 3.685 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]3CC[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356784375 OJDPMAQZWZFCNX-AVUACJBRSA-N 432.513 3.672 0 1 IHAF COc1ccc(NC(=O)[C@H]2Cc3c(-c4cccc(NC(C)=O)c4)ccnc3O2)cc1OC 61927136 SOTHFNUQZFMXDA-JOCHJYFZSA-N 433.464 3.666 0 3 IHAF CCN(CC)C(=O)CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccc(C)cc1 103717101 MREPJGJCSVOTQR-UHFFFAOYSA-N 437.565 3.798 0 3 IHAF N=C(N)NCCCCN1C(=O)[C@@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 3941429 MKHOQLFGKJSOSQ-HSZRJFAPSA-N 439.563 3.745 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4076128 HWAONOKORRGGAQ-NNHSVBFJSA-N 430.932 3.964 0 1 IHAF COc1ccc(-n2nc(C(=O)N3CCC[C@@H](C)C3)c3c4ccccc4n(C)c3c2=O)cc1 8595507 LGJJVLUHDCQSAL-MRXNPFEDSA-N 430.508 3.758 0 1 IHAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1c[nH]c2ccccc12 13476862 QVYKRCVCIBUXJM-QFIPXVFZSA-N 427.460 3.846 0 1 IHAF CCCCCCC(=S)NCC(=O)NC[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O 26496461 HRDSTLFKRWABMM-UWTBYEHGSA-N 438.634 3.985 0 1 IHAF COc1ccc(NC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 28819218 YHIJSJMQZRXQND-UHFFFAOYSA-N 441.434 3.622 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)NCC)s1 28827373 KOUSVVALQNCETE-SJCJKPOMSA-N 438.544 3.866 0 1 IHAF Nc1ncnc2c1ncn2CCOCP(=O)(Oc1ccccc1)Oc1ccccc1 29484923 QNEKETGRJAVLNV-UHFFFAOYSA-N 425.385 3.734 0 1 IHAF COc1cc(-c2cn(Cc3cccc(-c4noc(C)n4)c3)nn2)ccc1-n1cnc(C)c1 72114178 NAJJRJKAIAFPPX-UHFFFAOYSA-N 427.468 3.855 0 1 IHAF O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1coc(-c2ccc3c(c2)OCO3)n1 82081792 HNFOYLQFWIVPNH-UHFFFAOYSA-N 433.464 3.626 0 1 IHAF O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2cc(-c3ccccc3)n[nH]2)n1 96269603 LGNXDJXJRVGNAT-UHFFFAOYSA-N 445.552 3.939 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccc(F)cc3)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 100807383 HSCXWVCBXQDGDC-VJBWXMMDSA-N 443.478 3.702 0 1 IHAF O=C(COC(=O)C12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1cccnc1Cl 101585464 CHDPNWWRKDOJPM-VCKYCXPWSA-N 427.726 3.951 0 1 IHAF Cc1ccc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 116822800 RBFRLOPASCMBBU-KDURUIRLSA-N 431.515 3.811 0 1 IHAF Cc1ccc(C)c(S(=O)(=O)N2CC[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c1 116828632 JCYBCKCBKJIKFC-RBBKRZOGSA-N 434.565 3.660 0 1 IHAF O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(CO)cn4)ccn23)c1 169704717 ZMFFVTZRQUAWJV-UHFFFAOYSA-N 442.401 3.634 0 1 IHAF Cc1cc(Cl)cnc1C(=O)Nc1cc(C)c(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1 226081297 RYYBBXBSUHJIDG-HKMRUAMVSA-N 438.837 3.937 0 1 IHAF COc1ccc(OC)c(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)c1 299855952 BHVQYKLSNVGPAX-IBGZPJMESA-N 426.476 3.827 0 1 IHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587256688 NAJPFYXBOVTZAT-SECBINFHSA-N 438.244 3.826 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)ccc1OCC(=O)O)[C@@H](C2)C3=O 587420134 WLDPDKCPZNAHIQ-XOBRGWDASA-N 433.254 3.584 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585363 CQCDRXGZEOCPLM-YADARESESA-N 430.416 3.530 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596320 NJIXCDJMOQQHKN-SRDOKRBCSA-N 442.464 3.635 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587840396 KTJNNPSTMBYUBZ-HXPMCKFVSA-N 441.366 3.650 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1ncc(Br)c1C 587867001 PBDBYKITBZPZFP-UHFFFAOYSA-N 444.211 3.580 0 1 IHAF COc1nc(N2CCCC2)ccc1[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962632098 GIJKGPLQTKBMPM-UIOOFZCWSA-N 446.551 3.601 0 1 IHAF CC(=O)OC[C@]1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@H]2C=C[C@H](O)[C@@]21C 2356414947 WDMZYMXHTUAMGR-GXUZKKJOSA-N 446.584 3.846 0 1 IHAF COc1cc(C=CC(=O)OC[C@](C)(O)c2cc3cc(OC)c(OC)cc3o2)ccc1O 2356615075 TTYWRLXZHBHGQA-QHCPKHFHSA-N 428.437 3.628 0 1 IHAF O=C1C[C@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)C1 1860524 DWHYSHPLGNQIKP-IAGOWNOFSA-N 431.275 3.576 0 1 IHAF CC(C)(CO)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 4051939 ITRJHEYAXQSCGI-HKUYNNGSSA-N 449.320 3.815 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1C2 13374497 XTSSAALSNSPVIH-QKEQKLBSSA-N 428.525 3.904 0 1 IHAF in-man CCCCN(CCCC)C(=O)c1ccc(C/N=c2\c(O)c(O)\c2=N/C2CCCC2)cc1 20414271 HJLPKERBZSAIBB-FVNHVHOESA-N 425.573 3.960 0 1 IHAF O=C(CCCN1CCN(CC[C@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 22925163 FFJCVBWFDDSTLZ-IBGZPJMESA-N 426.507 3.991 0 1 IHAF CCNC[C@H]1CCN(c2c(F)c(Cl)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 27525998 ZDFSSWPEXPETIR-SNVBAGLBSA-N 442.318 3.916 0 1 IHAF CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C 29125972 UMYKNIKQHNBUAE-ICSRWYNCSA-N 432.561 3.773 0 1 IHAF O=P(O)(O)C(O)(Cc1ccc(-c2ccccc2-c2ccccc2)cc1)P(=O)(O)O 35049989 GQDOCMQIUPSEIN-UHFFFAOYSA-N 434.321 3.565 0 1 IHAF COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)cc1 43062110 GHODSCFSXCJELN-CYBMUJFWSA-N 432.439 3.753 0 1 IHAF O=C(O)Cc1cn(-c2cncc(-n3cc(CC(=O)O)c4ccccc43)n2)c2ccccc12 43104983 WWRNKHNDRJCAMG-UHFFFAOYSA-N 426.432 3.619 0 1 IHAF CN1c2ccc(-c3cccc(F)c3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@H]1CO 95878633 GPKOVPMMPCOHRN-NZJKTDFXSA-N 431.511 3.831 0 1 IHAF Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)CC1 101272460 HPDUWGRLSICIEG-XVMFTKMYSA-N 429.520 3.848 0 1 IHAF O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1O[C@H]2C(c2ccc(O)cc2)=C1c1ccc(O)cc1 101396369 OHYGOJAFSXIBLN-ZJZGAYNASA-N 425.440 3.595 0 1 IHAF CC1=C[C@@H]([C@@H]2CC(=O)N(c3ccccc3C)C2=O)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 169306159 JQRMVDOOOSTCBW-ZSTWQFLISA-N 442.515 3.955 0 1 IHAF COc1ccc(NC(=O)c2ccccc2N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c(OC)c1 169363655 DBNVSRVFBCRPDT-ZZAHNUTQSA-N 444.487 3.514 0 1 IHAF CC[C@H]1CCCC[C@@H]1NS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1 261163421 RHUXSYLYSJLJHD-JPLJXNOCSA-N 433.622 3.841 0 1 IHAF COc1cc2nc([C@H](CCSC)NS(=O)(=O)c3ccccc3)[nH]c2cc1Cl 586938050 UKAKFERSRDNQHR-AWEZNQCLSA-N 425.963 3.998 0 1 IHAF O=C(c1ccc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2c1)N1CCN(CCO)CC1 587053534 DYCBRQPEOCNDNX-ALCCZGGFSA-N 445.350 3.790 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cnnc(O)c2[nH]1 587142154 LLTRAGQFZINSEM-NHYWBVRUSA-N 449.870 3.981 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1ccc(N4CCOCC4)c(Br)c1)[C@@H](C2)C3=O 587414117 SKCKFXROYRJWIB-KSFYIVLOSA-N 444.325 3.957 0 1 IHAF O=C1C[C@H](c2ccccc2OCC(=O)N2CCC(O)CC2)Oc2c1ccc1c2CCCC1 587514880 PXJZFMQRTDLJCZ-XMMPIXPASA-N 435.520 3.634 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572124 NSUXWRJIHRCZBR-XTRLOZDISA-N 425.481 3.757 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N1 587763450 ZHHHLZJGBNGIDV-AEDCBLDQSA-N 441.341 3.990 0 1 IHAF O=S(=O)(c1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1)N1CCOCC1 587961591 LXCIWSQGIGEVHF-UHFFFAOYSA-N 433.533 3.842 0 1 IHAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](CO)(c2ccccc2)N1C(=O)c1ccccc1 963444372 GGMSAKGYDBVYOL-NVQXNPDNSA-N 426.472 3.556 0 1 IHAF COc1ccc(C(=O)Cn2c[n+](Cc3c4c(cc5c3OCC5)OCC4)c3ccccc32)cc1 1772604032 ZYVOUKCGMTXABK-UHFFFAOYSA-N 441.507 3.738 0 1 IHAF C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2O)C1 1772627077 FYNSDOPIKMZLLJ-UHFFFAOYSA-N 432.814 3.786 0 1 IHAF COc1cc(N(Cc2ccc(F)c(F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772637800 GYFITMZTFUTBPG-GJZGRUSLSA-N 434.414 3.828 0 1 IHAF S=C(NCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 1857750735 RFGHXGNTVQNAHE-UHFFFAOYSA-N 446.730 3.852 0 1 IHAF CCN(C(=O)N1CCC(C(=O)c2ccc3c(cnn3C)c2)CC1)c1ccc(C(=O)O)cc1 1911574940 IGTMNQSNSCDFLH-UHFFFAOYSA-N 434.496 3.813 0 1 IHAF COc1ccc2nc(C[C@@H]3CN(C(=O)NC4CCCCC4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356387881 KMYZETPVUXGPDV-HZPDHXFCSA-N 428.533 3.569 0 1 IHAF CC1=C[C@@]23C(=O)[C@H](C=C(C)[C@@H](O)[C@@]2(O)[C@H]1OC(=O)c1ccccc1)[C@@H]1[C@H](C[C@H]3C)C1(C)C 2356632851 IPAOSRZLXCPVNC-PSYPLFLQSA-N 436.548 3.708 0 1 IHAF C[C@@]12CC[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 2356747000 ISOLELCWKGNNOX-CRKMAIJRSA-N 428.569 3.644 0 1 IHAF COc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)c2C(=O)NC[C@H](O)CO)cc1 774418 RXWCXWNYJWTOGE-NRFANRHFSA-N 444.487 3.767 0 1 IHAF C[C@@H](OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12)C(=O)c1ccccc1 13785257 VDRFPLUIQRTPGT-XRJXTBGLSA-N 441.483 3.672 0 1 IHAF O=C1CC[C@H](C(=O)N2CCC(CNc3nc4c(s3)CCCc3ccc(F)cc3-4)CC2)O1 26492221 YWNCBVHUZDRPLH-GOSISDBHSA-N 443.544 3.794 0 1 IHAF CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O 26568275 GSAQRKUOGUGHHL-YPAWHYETSA-N 425.525 3.794 0 1 IHAF O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2 43016849 COPDVSQUPUZESW-HXUWFJFHSA-N 449.448 3.662 0 1 IHAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2coc(-c3ccc(C)cc3)n2)c1OC 82072721 RUKDUKBXNLWIAD-FQEVSTJZSA-N 449.507 3.588 0 1 IHAF CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1 84687178 BUNKNNOQAMJXHS-UHFFFAOYSA-N 444.539 3.886 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]3N4)cc2)cc1 100101615 XCLHYPYTLADWKR-LNWKWYTESA-N 431.580 3.902 0 1 IHAF COc1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1 117685333 WEHVSGDBAMEZCL-UHFFFAOYSA-N 444.543 3.651 0 1 IHAF CN(C)C(=O)c1ccc(Oc2ccc(Nc3ccccn3)cc2CN2CCCC2=O)cn1 166877838 AYUZMIVZEJRKQS-UHFFFAOYSA-N 431.496 3.837 0 1 IHAF CS(=O)(=O)c1ccc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)cc1 219746157 NKHWMXNMLGONEV-HSZRJFAPSA-N 437.561 3.555 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@@]13OC[C@H](C)C[C@@H]3O)C(=O)[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 255214334 GYOAEYHRXHQMSN-OQIXRQDBSA-N 444.612 3.864 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C(N)=O)c3[nH]2)C[C@@H](C)O1 586969130 TWHWZSDADTZZKW-OKILXGFUSA-N 448.552 3.511 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(Cl)ncnc2[nH]1 587140461 GYCJDSLLJKAYBV-LBPRGKRZSA-N 432.308 3.865 0 1 IHAF Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587532640 REWQFQVKUVFVRR-KSSFIOAISA-N 434.945 3.790 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)OCCOC)c(=O)c3ccccc23)cc1OCC 587668680 BLDIYJQOEOLJIJ-MRXNPFEDSA-N 440.496 3.553 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N(C)C)c2)N1 587842635 VEUAXXYIQKQYLF-HXPMCKFVSA-N 441.366 3.636 0 1 IHAF c1ccc(N2CCN3[C@H](Cc4ccccc4[C@@H]3c3cnc(N4CCOCC4)s3)C2)cc1 962645921 YURVILOXMQRDGM-ZJSXRUAMSA-N 432.593 3.816 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cc(F)ccc2N2CCOCC2)N1 962705037 IZHYMEAMVCUYCW-PKOBYXMFSA-N 442.384 3.509 0 1 IHAF Cn1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)c(CN2C(=O)c3ccccc3C2=O)n1 963125354 ULQBZXAVLSFQKF-FQEVSTJZSA-N 441.318 3.758 0 1 IHAF COc1ccc(Sc2ccc([C@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857583202 JDUGQMYBPCNBEU-ZDUSSCGKSA-N 433.541 3.554 0 1 IHAF CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356527362 DQHCVJQZPHDDTB-MDSAMHQSSA-N 434.573 3.824 0 1 IHAF COCC(=O)NC[C@@H]1C=C(C)[C@H](Cc2nc3ccc(C(=O)OC)cc3[nH]2)C[C@@H]1C(C)C 2356642978 AYUVKKQUVVQPTF-GBESFXJTSA-N 427.545 3.509 0 1 IHAF CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H]4C[C@]32C(=O)O4)OCCO6)OCCO1 2356710765 SPCOYRJFXKKGPF-DHANLJDSSA-N 432.557 3.667 0 1 IHAF CC(=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@@]21O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21 2356778890 GUGKETBJPXLNIM-RJWBVQPYSA-N 448.600 3.638 0 1 IHAF CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CNCCCOc1cccnc1 11663675 VRXYAAXBYIQZCQ-UHFFFAOYSA-N 429.524 3.560 0 3 IHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2Br)[C@@H]1c1ccccc1 72141143 JTHSTDSTDJAKHT-GOSISDBHSA-N 436.327 3.684 0 3 IHAF COc1ccc(NC(=O)C(C)(C)n2cc(NC(=O)c3ccc(OC)c(OC)c3)cn2)cc1 205231674 DDSJRZZKMJFODW-UHFFFAOYSA-N 438.484 3.535 0 3 IHAF CCOc1ccccc1-c1onc(-c2ccccc2Cl)c1C(=O)NCCOCCO 2481983 MSVFEENVADPVIO-UHFFFAOYSA-N 430.888 3.799 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@H]1C2 13374494 XTSSAALSNSPVIH-IDIKSIESSA-N 428.525 3.904 0 1 IHAF endogenous,in-man COC(=O)N1CCc2c(OC)c(OC)c(OC)c3c2[C@H]1Cc1cc(OC)c(OC)cc1-3 14639549 OHIWUCGEMVKNTO-OAHLLOKOSA-N 429.469 3.618 0 1 IHAF biogenic,in-vitro CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27298844 FRSLCFUAVZLPDI-ZRGSAKOUSA-N 434.573 3.556 0 1 IHAF O[C@H]1CCCN(CCCNc2nc(Nc3cccc4nsnc34)nc3ccccc23)C1 29203147 GFJLAHMNNYVTLF-HNNXBMFYSA-N 435.557 3.637 0 1 IHAF c1cc2cc(-c3ccc(-c4cc(N5CCOCC5)nc(N5CCOCC5)n4)o3)ccc2[nH]1 45245216 GMJMQUKKDXKWQU-UHFFFAOYSA-N 431.496 3.558 0 1 IHAF Nc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)c1 49045928 QBXNHGMZTNABMS-UHFFFAOYSA-N 435.823 3.673 0 1 IHAF N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1 64539889 BPEYRVMEDMVKIU-XMMPIXPASA-N 437.547 3.515 0 1 IHAF COc1cc(OC)c(Cl)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 72317997 BAPFBTJYCKDGNL-UHFFFAOYSA-N 439.903 3.831 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 82207703 XGOAFONNLNQCCN-SSYDNBDISA-N 442.478 3.954 0 1 IHAF O=c1c(NCc2ccccc2F)c2n(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1)CN2 82208510 VGUHTSUHIGXGFZ-JOCHJYFZSA-N 442.494 3.824 0 1 IHAF O=C1N(Cc2ccccc2Br)c2cccn2S(=O)(=O)N1Cc1ccccc1 96938785 GOUAPEJZKORQGL-UHFFFAOYSA-N 446.326 3.986 0 1 IHAF CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccc(F)cc5)cn4)ccc(c23)C1=O 103230869 SHLBPZAYUXHNIL-UHFFFAOYSA-N 428.467 3.989 0 1 IHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3nccs3)[nH]c12 222325762 BNYASIQPAAZHGW-UHFFFAOYSA-N 444.524 3.797 0 1 IHAF CCCCCc1ccc(-c2cn(-c3c(F)c(F)c(S(N)(=O)=O)c(F)c3F)nn2)cc1 299827646 GUHUTRHFRIYTOA-UHFFFAOYSA-N 442.438 3.871 0 1 IHAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 299876279 FJLGYPLAODXTSV-LDQXTDLNSA-N 433.911 3.524 0 1 IHAF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1 299884652 UEVPACNHVUUVLW-BEOQBLMDSA-N 443.496 3.807 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3nc(Cl)c[nH]c-3n1)C(=O)OC2 586916104 VCQDZOJECJSWFE-ONNFQVAWSA-N 428.876 3.773 0 1 IHAF COC(=O)c1ccc2nc([C@@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586935594 IZMVTTUFNHTVAW-QGZVFWFLSA-N 447.582 3.739 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc2c1 587259908 OVCUAKWBBBBYMF-INIZCTEOSA-N 430.892 3.709 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339659 QUUTXFDXRKUSIT-RDGATRHJSA-N 449.434 3.703 0 1 IHAF C[C@@H]1N(C)N(c2ccccc2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587342141 ZHFZXCITZOVQFI-JCVZSFDNSA-N 432.451 3.911 0 1 IHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582814 REURRRMGXLKFIT-RDPSFJRHSA-N 449.507 3.789 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587796017 ZGNOFRIUIBSJHV-FIKIJFGZSA-N 429.289 3.711 0 1 IHAF COC(=O)Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 653869536 KESBWBODCZSMMH-BUHFOSPRSA-N 440.455 3.970 0 1 IHAF COC(=O)c1ccc([C@]2(CCC(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963491434 NQUKGYJSJILHGM-KKSFZXQISA-N 437.414 3.672 0 1 IHAF CN1Cc2c(C3=C[C@H]4CN(S(C)(=O)=O)C[C@@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772599285 YXWNFIWCNOTXMR-GJZGRUSLSA-N 438.528 3.614 0 1 IHAF C[C@@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772653090 BBHURGNHPCELRC-FXAWDEMLSA-N 430.434 3.834 0 1 IHAF CCS[C@@H]1C[C@@H](c2ccc(OC)cc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857556186 LVUOPVLGDBLEFQ-QHAWAJNXSA-N 449.594 3.962 0 1 IHAF Cc1cc(Nc2nn(C3CC3)c3ccc(S(=O)(=O)N4CCC(O)CC4)cc23)ccc1F 1911578047 XYSREYRIZZUCAU-UHFFFAOYSA-N 444.532 3.708 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)C1CCCC1 2356289688 XWAHUPBCOYOOPS-FXSPECFOSA-N 435.568 3.769 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@@H]2[C@H]1O 2356523675 AOFNODJZGVWRKI-AJNQFPFFSA-N 429.605 3.554 0 1 IHAF CC[C@H](c1nnnn1-c1ccc(OC)cc1)N1CCC(n2c(O)nc3ccccc32)CC1 95604358 PNPGDONJIOTFBI-HXUWFJFHSA-N 433.516 3.514 0 3 IHAF NCCCCCCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 3806361 IVAAOUHMZLTNLB-QFIPXVFZSA-N 428.529 3.897 0 1 IHAF CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H]2CC(=O)c4ccccc42)C3)n1 12026918 LQXVNATYIFAHHQ-QAPCUYQASA-N 449.507 3.795 0 1 IHAF O=C(CCCN1CCN(CC[C@@H]2Cc3cc(F)ccc3C2=O)CC1)c1ccc(F)cc1 22925158 FFJCVBWFDDSTLZ-LJQANCHMSA-N 426.507 3.991 0 1 IHAF COc1cc2c(cc1OC)[C@@H](CCN1CCN(c3ccccc3OC)CC1)OCCC2 27730658 BWDQPBYAJZQXEG-JOCHJYFZSA-N 426.557 3.929 0 1 IHAF O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 27894949 HADWDLMSRFQHIA-INIZCTEOSA-N 433.430 3.825 0 1 IHAF COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)NC(C)(C)C)C3 35517261 HGJQSFLUTRUQJU-UHFFFAOYSA-N 440.569 3.576 0 1 IHAF CN[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 35861372 DAVBMFYLYDYHHC-HXUWFJFHSA-N 431.927 3.899 0 1 IHAF CCN(CC)c1nc(C)cc(NCCNC(=S)Nc2cccc(Br)c2)n1 40943698 IROFZGPDNGRBHB-UHFFFAOYSA-N 437.411 3.792 0 1 IHAF COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1c[nH]c2ccc(C(=N)N)cc12 58542938 QYQFYCXVJNUNSF-KKLQWCBXSA-N 446.551 3.626 0 1 IHAF O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cccc(F)c12 96906458 ZWCSNBIPOVBQHH-AEFFLSMTSA-N 439.390 3.839 0 1 IHAF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)ccc12 103175409 BBMMDFXNUVWJKO-UHFFFAOYSA-N 431.452 3.659 0 1 IHAF CC(C)OC(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298535 JFRCTGHAXVLTFF-SNVBAGLBSA-N 428.919 3.503 0 1 IHAF CCN1CCc2c(n(C)c3cc(N4CCN(CCc5ccc(F)cc5)CC4=O)ccc23)CC1 115009503 XIZRGMKKKUGYNK-UHFFFAOYSA-N 448.586 3.629 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 254156519 QLVPIBHXPCSQDU-VLQCVTHLSA-N 447.597 3.917 0 1 IHAF CCOC(=O)CCc1nc2ccc(O)c3c2c(c1CC(=O)OCC)-c1ccccc1C3=O 586989625 MNYKGKOHECYGAC-UHFFFAOYSA-N 433.460 3.753 0 1 IHAF COC(=O)c1ccc2nc(CCn3cc(Br)c(C(F)(F)F)n3)[nH]c2c1OC 587118036 IZEKJZAKYCRSQK-UHFFFAOYSA-N 447.211 3.579 0 1 IHAF Cc1cccc(NC(=O)CN2C(=O)[C@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)c1 587397528 BPUZCPFDGZKUDJ-SANMLTNESA-N 441.487 3.732 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CC(=O)Oc3c(Cl)cc(Br)cc31)NCC2 962927137 DVZAIAIORNTOGH-FQEVSTJZSA-N 449.732 3.503 0 1 IHAF COC(=O)c1cc(C)n(-c2ccccc2[C@@H]2NCCc3cc4cccc(OC)c4nc32)n1 963035587 OAHPNNDNQJDUIB-DEOSSOPVSA-N 428.492 3.759 0 1 IHAF CCOC(=O)c1cccc([C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963140282 JUROFJKYVURPIG-ZHRRBRCNSA-N 446.525 3.830 0 1 IHAF CC12OCCC1(CNc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)CCO2 1772587738 SMJNFNISZRZOOL-UHFFFAOYSA-N 447.941 3.692 0 1 IHAF CC(C)Cc1cc(CNC(=O)[C@@H]2[C@H]3CN(C(=O)c4ccccc4)C[C@H]32)nn1-c1ccccc1 1857562508 AJDSKTXYDMITDW-LNWKWYTESA-N 442.563 3.705 0 1 IHAF Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)n(Cc2csc(N3CCCCC3)n2)c1 1857566986 QNOOJEJAIFNEBQ-UHFFFAOYSA-N 448.556 3.724 0 1 IHAF NCc1cc(=NCc2cccc(C(=O)NCc3sc4ccccc4c3Cl)c2)[nH]cn1 1857575760 VQRBUBNQXKKOTC-UHFFFAOYSA-N 437.956 3.767 0 1 IHAF Cc1c(Cl)c(O)c(CC=C(CO)[C@H](O)C[C@@]2(C)[C@H](C)C(=O)CC[C@H]2C)c(O)c1C=O 2356431825 HDMBFAOOJCPAHR-BCBPTJSCSA-N 438.948 3.726 0 1 IHAF CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@H]2CN(C(=O)c3ccc(F)cc3)CCN21 2356434999 MVZWXCDQYUCKIO-HXUWFJFHSA-N 429.923 3.540 0 1 IHAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCCC3)C(=O)N(Cc3ccccc3)C1=CCC(C)(C)C2 95599593 DBVKCOGHAPEGNJ-FQRUVTKNSA-N 438.568 3.911 0 3 IHAF O=c1[nH]c2c(O)ccc(CCNCCCOCCSCCc3ccccc3)c2s1 13524353 SONQYZINFOTISY-UHFFFAOYSA-N 432.611 3.810 0 1 IHAF Cc1nnsc1C(=O)Nc1nc2c(s1)C[C@@]1(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]1[C@@H]2C 36222930 XLAGJGYXKBDIQM-ITYXFFBBSA-N 432.571 3.809 0 1 IHAF COc1ccc(CNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)cc1 82126072 LEGISNFAKUSAQU-UHFFFAOYSA-N 426.517 3.842 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1NC1CCCC1 118608689 UCVRGRGAOAEHFU-HUUCEWRRSA-N 432.508 3.855 0 1 IHAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(Cl)cc3)nc2n1 139456191 WWGLMECIYGTMLD-HOTGVXAUSA-N 439.947 3.795 0 1 IHAF C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)nn4)nc32)CC1 169309292 SIEQAYSHYKILTK-CALCHBBNSA-N 443.559 3.674 0 1 IHAF Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3nc(NCC(F)(F)F)ncc3C)c[nH]2)c1 169693456 GUEVEFAWYFVKOI-QGZVFWFLSA-N 433.434 3.526 0 1 IHAF CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4cc(F)ccc4n3)C2)cc1F 169701462 JAJGVKKQUXUOSF-UHFFFAOYSA-N 431.446 3.933 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726726 QLVPIBHXPCSQDU-MYGYKHERSA-N 447.597 3.917 0 1 IHAF Cc1ncc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)s1 221607754 QYGZQJAQOQLFSQ-SFHVURJKSA-N 436.459 3.529 0 1 IHAF N#Cc1cccc(OC[C@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)c1 224899555 YXNMHCJGLJBGCK-OAQYLSRUSA-N 436.475 3.652 0 1 IHAF CC(=O)N1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)C=CCCC(C)=CC(=O)O2)O1 299807035 LNEREMNREKXZQC-SZIUKJGQSA-N 437.558 3.562 0 1 IHAF CCOC(=O)[C@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]12C(=O)Nc1ccc(Br)cc12 473151884 SBTATZFRLUCDDY-QINHECLXSA-N 448.700 3.984 0 1 IHAF O=S(=O)(c1ccc2nc(C(F)(Br)Br)[nH]c2c1)C(F)(F)F 587088004 HSHJJEVBCHNIAK-UHFFFAOYSA-N 440.010 3.726 0 1 IHAF CC(C)(C)OC(=O)N1C[C@H](c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)C(F)(F)C1 587131896 FPHKTUZPXDCKLW-CYBMUJFWSA-N 446.458 3.592 0 1 IHAF COCCCN1C(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2cc(Br)ccc21 587371239 JSFFQBGDLNASOH-NRFANRHFSA-N 445.313 3.584 0 1 IHAF COc1cc2c3c(c1)O[C@](Cc1ccc(S(C)(=O)=O)cc1)(c1ccc(C)nc1)[C@@H](C2)C3=O 587447709 DFQFSPWYMPCQMQ-SQJMNOBHSA-N 449.528 3.688 0 1 IHAF COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587531253 GYKNHGFQIKWTBZ-UHFFFAOYSA-N 441.549 3.763 0 1 IHAF Cn1c(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3)C2)nnc1C1CCOCC1 653740409 AJEQJTPMMJPNLR-WIYYLYMNSA-N 445.608 3.541 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C21N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694428 GZFVTVHNZHFTPJ-RDIXEZHQSA-N 444.425 3.526 0 1 IHAF O=C1COC(CN2CCCCCC2)=C[C@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962697978 IQFBHDNPBIICCP-UUOWRZLLSA-N 430.589 3.744 0 1 IHAF COC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1 1857759781 UUJXRUUTSYQIAX-UHFFFAOYSA-N 433.555 3.903 0 1 IHAF COc1ccc(C(=O)N[C@@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NC4CC4)[C@H](O)[C@H]3[C@@H]2C)cc1 2356320473 KNZIUABBUGLNHK-MKRVFLMWSA-N 442.600 3.532 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356686747 RDNJHHULCYTZBN-OREKXYEUSA-N 446.628 3.657 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](CO)Cc2ccccc2)c1 4051635 BNGPTXBTNDKREV-LLZJGCNPSA-N 444.531 3.897 0 1 IHAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071200 RKCZPRKMPFBBLP-VCOUNFBDSA-N 429.605 3.662 0 1 IHAF CC(=O)O[C@H](CC(=O)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 15273932 GIBDVLIOZDTRGQ-RKDXNWHRSA-N 436.930 3.940 0 1 IHAF biogenic CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C 27320938 ZLUILTZQJPVJRD-JLRUASKGSA-N 444.641 3.627 0 1 IHAF CC(C)C[C@@H]1CN[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccccc1 28526168 KGOZGZSRPNRJNO-TWJOJJKGSA-N 447.623 3.882 0 1 IHAF O=C(CC(=O)Nc1ccccc1C(=O)O)Nc1nc2ccc(Br)cc2s1 33333374 RHVATUWRNOLSBR-UHFFFAOYSA-N 434.271 3.724 0 1 IHAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccn2)C1 45291589 URGPCWMZYZACKR-DYESRHJHSA-N 429.524 3.903 0 1 IHAF COc1ccc(Cn2cc(/C=C3\NC(=O)NC3=O)c3cc(Br)ccc32)cc1 45391684 UFDCPHTXWUBADS-IUXPMGMMSA-N 426.270 3.641 0 1 IHAF C[C@@H]1[C@@H]2CC[C@@H]3[C@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O)CC[C@@]34C)[C@@H]2CN2C[C@](C)(O)CC[C@H]12 70454380 XQSVIMODVULFBY-WYLBOBINSA-N 429.645 3.886 0 1 IHAF biogenic,in-vitro COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc(F)cc1)CC31CCN(C)CC1 95867955 XUNOMHZPRKPJIF-QHCPKHFHSA-N 437.559 3.839 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccc(F)c1 95893277 OAXKNDVCWQTUSS-RJGXRXQPSA-N 434.442 3.594 0 1 IHAF CC(C)(c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccn1)C(F)(F)F 96272374 XQOYOWADRSYAQH-NSHDSACASA-N 427.452 3.527 0 1 IHAF COc1nc2ccc(Br)cc2c2c1[C@](C)(OC[C@H](O)CN)c1ccccc1-2 96907744 WTMZOCSBOLEFIS-LRTDBIEQSA-N 429.314 3.586 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(F)cc3)CCC1)NCC2 114977319 GLTAZTRYJJNQNH-HSZRJFAPSA-N 446.588 3.843 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936922 FYRLHXNMINIDCB-PYEAPMETSA-N 448.644 3.735 0 1 IHAF endogenous,in-man Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C(=O)NCc3cccc(C(F)(F)F)c3)cc12 169341009 HWDYRNJNUKQTCM-UHFFFAOYSA-N 426.398 3.971 0 1 IHAF CC(C)(F)Cn1cc2c(n1)CN([C@H]1CS[C@@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2 169708407 IDLIQEJCGVBGJI-AZOIQLNYSA-N 428.499 3.938 0 1 IHAF CC(C)CS(=O)(=O)c1nc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)ccc1C1CC1 207742516 ABNXKNCXFQSSMP-KRWDZBQOSA-N 441.475 3.817 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4cccnc4)cc3)cc2Cl)CS1(=O)=O 219600789 PBUAWDMRTQETMD-FQEVSTJZSA-N 446.985 3.936 0 1 IHAF O=C(O)C1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@@H]4CCCO4)n3)cc2)CC1 299851683 IGGFXLKWTZXTSI-KRWDZBQOSA-N 431.924 3.766 0 1 IHAF CCOC(=O)C[C@]1(c2cnn(CC)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342840 QBGXGWVHHBDQPX-LADGPHEKSA-N 438.455 3.955 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587585031 BZYOPFHPSDNTRT-ZEQKJWHPSA-N 444.487 3.764 0 1 IHAF CN(c1ccc(-c2csc([C@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1)S(C)(=O)=O 587923664 CKRDXHGTSSEPNP-HNNXBMFYSA-N 437.587 3.930 0 1 IHAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3ccccc3)Oc3ccccc32)cc1 2356301462 AOJLMGQDRGJZFB-JTHBVZDNSA-N 428.488 3.904 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356516597 CQZOYFMPGUUHHJ-CQKUVUKVSA-N 434.573 3.700 0 1 IHAF CO[C@@H]1C(=O)Nc2ccc(C=C[C@]3(C)CC[C@H](O)[C@@H](C)C3)c(O)c2[C@@]1(O)c1ccccc1 2356768755 VHCOEFMALBJZLE-MDXHURLHSA-N 437.536 3.796 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(Br)cc(Br)c1=O 2910740 OXHHVXASMSDIHR-ZJUUUORDSA-N 448.155 3.728 0 1 IHAF C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2coc4ccccc4c2=O)CCO3)C[C@@H](C)O1 12079006 CIDDMPWTGROLTM-KDURUIRLSA-N 434.536 3.797 0 1 IHAF CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc2c1O[C@@H](C(C)(C)O)[C@H]2O 13379151 JYVMICVJPDSGOZ-LADGPHEKSA-N 438.476 3.945 0 1 IHAF biogenic,in-vitro COc1cc(C)ccc1CN1CCN([C@H]2CCc3cccc4c3N(C2=O)C(C)(C)C4)CC1 22927148 PPLIBGVHLPPEBD-QHCPKHFHSA-N 433.596 3.804 0 1 IHAF CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)/C=C/c4ccccc4)[C@]2(C)[C@H]1O)C(C)(C)O3 40866640 NUUYNQBWBWOTRO-VTJPJHEDSA-N 442.552 3.908 0 1 IHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc(F)cc2)C[C@H]2C[C@@H]1C2(C)C 82139351 QMLNOJDYJMKJFY-SLWXAUBPSA-N 438.547 3.920 0 1 IHAF COc1cnc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 95561668 DASYNINSCRABIO-UHFFFAOYSA-N 446.429 3.851 0 1 IHAF C[C@@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1ccccc1 116740096 LERLOJVODPRXBO-KRWDZBQOSA-N 435.524 3.529 0 1 IHAF COC(=O)c1cc(N[C@@H](C)C(=O)OC)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142347974 QKPIYVRCVNBYGR-ZDUSSCGKSA-N 425.416 3.835 0 1 IHAF O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2 204614488 HFEFUMDVHZMGPE-UHFFFAOYSA-N 429.564 3.666 0 1 IHAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4c(Cl)cnc(Cl)c4[nH]3)c2)o1 586922797 CGAKKIDUTLFVGV-UHFFFAOYSA-N 438.296 3.851 0 1 IHAF CC(=O)N[C@H](Cc1nc2cc(Br)ncc2[nH]1)c1ccc(Br)cc1 586984218 CXQLSCDMCOMLPU-GFCCVEGCSA-N 438.123 3.903 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587179686 GTMCFXSBOKFLNM-UHFFFAOYSA-N 434.159 3.839 0 1 IHAF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(I)cnc2[nH]1 587232945 GHAOGBDMWDFAJE-QWRGUYRKSA-N 428.274 3.723 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(NC(=O)C(C)(C)C)nc3)[nH]c2c1 587245442 SEIASBYCMJSFNP-UHFFFAOYSA-N 429.546 3.688 0 1 IHAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2cc(C(=O)O)nn12 587346711 MXQNTYQHNGZACG-URXFXBBRSA-N 447.422 3.855 0 1 IHAF Nc1ccc(O)c2c1C1(CC(=O)c3ccc4c(c3O1)CCCC4)c1c(N)ccc(O)c1C2=O 587509632 IAAABMLSFJLCJA-UHFFFAOYSA-N 442.471 3.594 0 1 IHAF COc1ccc2c(c1OC)[C@@]1(C(=O)N(C)c3c(Br)cc(C)cc31)N(C)[C@H](C)C2 962623912 CRUUHMSPQQPPGQ-DMZKTXOQSA-N 445.357 3.871 0 1 IHAF Cc1cc(C)c2nc(N3CCOCC3)c([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)cc2c1 962919686 KMYOXVAYPHRDMD-NZQKXSOJSA-N 435.499 3.516 0 1 IHAF C[C@@H](N)C[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962926836 MYBRLQOOBLWLHO-JQRIVJTKSA-N 436.483 3.903 0 1 IHAF N#CN1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 1772649515 WYNJSZSDQKOQCM-NRFANRHFSA-N 442.523 3.991 0 1 IHAF COc1ccc(Cn2nc(C)cc2Nc2cc(O)cc(O)c2C(=O)N(C)CC2CC2)cc1 1857587822 OUPXEAMAMOTDLO-UHFFFAOYSA-N 436.512 3.885 0 1 IHAF C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5C[C@H](O)[C@@]6(O)C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 2356644516 JODUSMJFNDBJCL-OMDBHSLTSA-N 431.661 3.821 0 1 IHAF CC[C@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108953 KRWAWXQYQCTCSQ-ODCWNRFASA-N 430.508 3.936 0 1 IHAF biogenic C[C@H]1C[C@@H](C)CN(C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)C1 20377438 MMNDUEUKLIKNQQ-FUUYNRHESA-N 443.613 3.824 0 1 IHAF O[C@H]1CCC[C@@H]1CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22927515 UBLMDZRUCWDZNJ-QPPBQGQZSA-N 430.539 3.849 0 1 IHAF O=C1NCCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378825 WQOODOVISYLWMK-LADGPHEKSA-N 440.538 3.574 0 1 IHAF COc1ccc(COC[C@@H](Cn2ccnc2)OCc2ccc(C(=S)N(C)C)cc2)cc1 29341665 QDWYRJMUUDLMMF-HSZRJFAPSA-N 439.581 3.931 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccc(F)cc3F)nncc2c1-c1ccccc1F 36088301 RFOXASLOAHSVQO-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(Br)c1OC 40379781 XQVZXTKPURRCFQ-QGZVFWFLSA-N 446.253 3.563 0 1 IHAF Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)C[C@H]4CCCO4)cc3)n2)n1C(C)C 40380584 VELBXKDYGYBFSC-GOSISDBHSA-N 441.557 3.926 0 1 IHAF C[C@@H](Oc1cc(-c2ccc(C[C@H](N)C(=O)O)cc2)nc(N)n1)c1ccc2ccccc2c1 40895780 PRXKOSDZXVMTAK-VFNWGFHPSA-N 428.492 3.973 0 1 IHAF c1ccc2c(c1)OC[C@H](c1nc3ccc(-c4ccncc4)cc3n1CCN1CCOCC1)O2 49031715 IGCGYPNUTYUCIS-RUZDIDTESA-N 442.519 3.943 0 1 IHAF O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1 64526759 UFOBKWXDTLFVDC-UHFFFAOYSA-N 443.488 3.577 0 1 IHAF CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4cccc(F)c4)n3)cc2s1 71317932 RVCQQGFXZRUZEZ-UHFFFAOYSA-N 443.485 3.652 0 1 IHAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085488 LZMCYMCRHUHAHO-AEFFLSMTSA-N 433.961 3.706 0 1 IHAF COCCCNC(=O)[C@H](CCSC)Nc1nc(-c2ccc(OC)cc2OC)cs1 82197889 SBRXDOBDQNEBBS-INIZCTEOSA-N 439.603 3.514 0 1 IHAF CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H](N)CC3)C1 143229287 ZEHJDLQFSGUSOK-GOTSBHOMSA-N 449.016 3.743 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 169359532 UIVKNRTZXOCUIF-MBPBRIRPSA-N 448.412 3.546 0 1 IHAF COc1c(F)cccc1[C@@H]1CCc2cc(Oc3ncc(C(=O)NCCO)s3)ccc2O1 169710772 DLQIYAUYZYCFFY-SFHVURJKSA-N 444.484 3.872 0 1 IHAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N(C)C3CCOCC3)c2n1 207617623 KBVDAKJRMXPYHL-UHFFFAOYSA-N 445.527 3.793 0 1 IHAF O=C(CSCc1nc2nc(Br)c[nH]c-2n1)Nc1ccc(C(F)(F)F)cc1 587112799 DAKLXQOTUGRPIU-UHFFFAOYSA-N 446.252 3.958 0 1 IHAF COc1ccc([C@]2(C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587543644 LHAYEQTUKTYDQU-AVRDEDQJSA-N 426.808 3.996 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCOCC3)ccc2N)N1 587771872 GMYDXCFKLFVPRK-ZSEKCTLFSA-N 434.353 3.805 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)C1=O 962762605 JRBZWQXOWCLVQG-JTAQYXEDSA-N 444.453 3.577 0 1 IHAF CN1C(=O)C[C@H]2CN[C@@](c3ccccc3)(c3c(-c4ccccc4)[nH]oc3=O)c3cccc1c32 963037532 VOZRHFGRIPAMGC-XRHLQHRESA-N 437.499 3.980 0 1 IHAF CCOC(=O)C(=O)C[C@@]1(c2cc(C)ccc2C)NCCc2cnc3c(OC)cccc3c21 963050790 DBBZQCMZEYTTON-SANMLTNESA-N 432.520 3.772 0 1 IHAF COCOc1ccccc1OCCNC[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 1772625470 RTQVMPUWTJFEJK-DEOSSOPVSA-N 449.547 3.997 0 1 IHAF Cn1ccc2cc(CC(=O)Nc3ccc(-n4c5c(c6nc[nH]c(=N)c64)COC5)cc3)ccc21 1857545616 OCBQVPVZLNJXNY-UHFFFAOYSA-N 438.491 3.536 0 1 IHAF CC(C)CCN1c2nc(Nc3ccc(O)c(Br)c3)ncc2N(C)C(=O)[C@H]1C 1911579368 ZGBPERUKZUUFIZ-GFCCVEGCSA-N 434.338 3.906 0 1 IHAF CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 72140951 ZWOQFOKTXDUHOQ-SFHVURJKSA-N 436.327 3.684 0 3 IHAF Cc1cccc(C)c1N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)NCCc1ccccc1 95603687 NYYHTELXMVKRRF-QHCPKHFHSA-N 427.504 3.630 0 3 IHAF COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(I)cc1 2047442 CXBFZYKAVCAPSV-UHFFFAOYSA-N 449.244 3.879 0 1 IHAF in-vivo CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 9834396 GQCFLEDSKULAIB-UHFFFAOYSA-N 441.322 3.712 0 1 IHAF O=C(N[C@@H]1N=C(c2ccccc2F)c2ccccc2NC1=O)c1cc2cc(F)ccc2[nH]1 13601713 BREILUJQHRSCPS-QFIPXVFZSA-N 430.414 3.992 0 1 IHAF CN(C)C(=O)CNc1nc2ccc(-c3ccc(F)cc3)nc2n(CC2CCCCC2)c1=O 43073173 SYWZCSBDISHYLW-UHFFFAOYSA-N 437.519 3.678 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(CCc4cc(F)ccc43)C2)n1C 64746302 JLHIRWIMDKSLJU-JOCHJYFZSA-N 427.549 3.990 0 1 IHAF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNCc3ccc(OCCO)cc3)C[C@@H]1O2 95555967 KAUGUWPTPDYDJC-ICPLQIHGSA-N 425.525 3.690 0 1 IHAF O=C(c1ccc(CNc2c(N3CCCC3)c(=O)c2=O)cc1)N1CCC(c2ccccc2)CC1 102978390 ABHMTHNSKPZDNB-UHFFFAOYSA-N 443.547 3.515 0 1 IHAF CCNc1nc(Nc2cn(C(C)(C)c3ncn(CC)n3)nc2Cl)ncc1C(F)(F)F 205696177 OQMNPZIPFQZWDC-UHFFFAOYSA-N 443.865 3.916 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1cc(C(F)(F)F)ccn1)C2 226062617 HZRMGGZXXMMBFS-LESCRADOSA-N 428.418 3.539 0 1 IHAF Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)CC1 473155019 OBKUJVHSKFHNGQ-UHFFFAOYSA-N 439.519 3.719 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cncnc5[nH]4)c3n2)cnn1C 587128996 HFRYWGKCNNRKSE-UHFFFAOYSA-N 435.442 3.670 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1 587142139 KTDFQVIMGVQJES-NHYWBVRUSA-N 448.886 3.639 0 1 IHAF CC(C)[C@@H](c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587198953 RUQKIVACTCZBDK-FQEVSTJZSA-N 444.557 3.779 0 1 IHAF CN(C)S(=O)(=O)c1cccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587608812 TUMYIHUSUNFWPN-OFNKIYASSA-N 439.489 3.520 0 1 IHAF Cc1cc(C)n(-c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)nn2)n1 587657504 YIAJFSKSMWKSSI-UHFFFAOYSA-N 430.418 3.923 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962572679 QCUKRIHEIIZDPB-ODCWNRFASA-N 437.492 3.702 0 1 IHAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962768311 QYEVKPALPWPZJI-NFBKMPQASA-N 442.437 3.882 0 1 IHAF COc1c(Br)cc(Cl)cc1[C@H]1N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963527606 PTOVPUQORGQLEZ-XJKSGUPXSA-N 426.694 3.813 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@H](C)[C@H]2[C@@]13C 2356704941 NSNFAJGODRMRTH-YIMCBBKDSA-N 432.557 3.621 0 1 IHAF CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 758497 CKCFQKCXGRWCTC-JXFKEZNVSA-N 426.488 3.848 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCCN(c2ccc3nc(O)c(Cc4ccc(F)cc4)nc3n2)C1 766859 QKGMGSYPTZMUKC-QGZVFWFLSA-N 437.519 3.545 0 1 IHAF Cc1cccc(OCC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)c1 1332476 GBBFDWPPCQLGGT-UHFFFAOYSA-N 436.581 3.915 0 1 IHAF COc1ccc(C2=NN(C(C)=O)[C@H](CN(C(C)=O)c3ccc(Cl)cc3C)O2)cc1OC 9587314 IQQJOMHYMPHJDV-NRFANRHFSA-N 445.903 3.585 0 1 IHAF CCOC(=O)[C@@H](Cc1ccc2ccc(C(=N)N)cc2c1)c1ccc(O[C@H]2CCNC2)cc1 13735905 VZKCASWHKFZIEV-ZEQRLZLVSA-N 431.536 3.754 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)CC2)cc1C 16043129 ZZSQDHGSNRGFRY-YHCSQFGHSA-N 438.612 3.710 0 1 IHAF biogenic CCC1(CC)C(=O)N(COC(=O)Nc2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccccc1 26010263 NVGLPVDUYDAZPS-FQEVSTJZSA-N 430.526 3.950 0 1 IHAF CC(=O)Nc1ccc(CNC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 43528220 QQDGRSIHDGEMIF-MZYLBHOOSA-N 445.567 3.971 0 1 IHAF biogenic Cc1cc(Cl)ccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1 49036957 BQSRSVIDXMZSEP-UHFFFAOYSA-N 430.871 3.790 0 1 IHAF N[C@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 72172252 HDVDLEPVLVTECB-SGNDLWITSA-N 429.520 3.977 0 1 IHAF COC(=O)c1ccc(-c2nc3c(NCC4CC4)ncnc3n2CCN2CCCCC2)cc1 82179273 MUUYUIHETTWBIS-UHFFFAOYSA-N 434.544 3.588 0 1 IHAF CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)c(F)cc1F 84710766 PISJIJQNLKMIQY-UHFFFAOYSA-N 429.427 3.640 0 1 IHAF CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)CC2=CN[C@@H](C)N2)cc1 101237163 BALXNULBGVGZCO-GOSISDBHSA-N 447.576 3.618 0 1 IHAF CC1=C(C(=O)NC2CCCC2)[C@H](c2[nH]ncc2Cl)N=C(Nc2nc3ccccc3o2)N1 139369795 PAJGMPJNIZDZFW-GOSISDBHSA-N 439.907 3.650 0 1 IHAF CCCCN1C(=O)[C@]2(N=C1N)c1cc(OCC3CC3)ccc1CC21CCC(OC)CC1 142075622 DOVLOSPLRAFAIB-GJWKQQKWSA-N 425.573 3.759 0 1 IHAF CN1C[C@@H](N(C)CC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)CC1=O 146623693 NBORYJQNLQJLNX-IBGZPJMESA-N 435.597 3.737 0 1 IHAF Cc1ccc(B(OC(=O)c2ncccc2C(=O)O)c2ccc(C)c(Cl)c2)cc1Cl 195148501 IZMNNANRAMNNKO-UHFFFAOYSA-N 428.080 3.666 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C 255219715 IKSYYPXUFFGNKE-PBKOLMIJSA-N 446.628 3.800 0 1 IHAF Cn1c(=O)n([C@H]2CC[C@H](O)CC2)c2c3nc(-c4cnc5ccccc5c4)ccc3ncc21 261131166 LEDZNERMENQHCL-IYARVYRRSA-N 425.492 3.974 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnc(C)cc23)n1 299861974 MHAJGINRQAEMIM-UHFFFAOYSA-N 429.528 3.832 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cccc(-c4csc(N)n4)c3)[nH]c2c1 587022071 UEIFCMZQDWKXHG-UHFFFAOYSA-N 427.555 3.966 0 1 IHAF CC(C)(C)OC(=O)NC1(c2nc3c(F)cnc(Br)c3[nH]2)CCC(O)CC1 587236619 BJYXPOWHRWUAPS-UHFFFAOYSA-N 429.290 3.514 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(Cn1ncc(I)c1C)CC2=O 587473182 YELVIJRZYPBQEY-SFHVURJKSA-N 440.281 3.878 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)CC2=O 587475316 MBKQLEPZKSLUNU-IIBYNOLFSA-N 443.544 3.796 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)c(S(N)(=O)=O)c1)(C1CC1)CC2=O 587485184 JJYSSSHVVOBBSV-NRFANRHFSA-N 435.929 3.916 0 1 IHAF COC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587515217 RETMFESLLPNUGA-UUOWRZLLSA-N 429.513 3.699 0 1 IHAF C[C@]1(c2cn(CC(N)=O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577535 OBMBTRYKKWBSIY-WIOPSUGQSA-N 428.444 3.709 0 1 IHAF CCOc1ccc(-c2nn(-c3ccnc(C(=O)O)c3)c(=O)c3ccccc23)cc1OCC 587669426 MLFBNJZQBJQKGJ-UHFFFAOYSA-N 431.448 3.943 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587770740 SYLJLELQQRIQFD-NSPYISDASA-N 427.314 3.875 0 1 IHAF CC(=O)O[C@@H]1CCCc2nc3sc4c(=O)n(-c5ccccc5Cl)nnc4c3cc21 1772601949 NVDPDZPCEFENEQ-MRXNPFEDSA-N 426.885 3.984 0 1 IHAF Fc1ccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCCO5)oc3=S)CC2)cc1 1772603908 DMTVTRZCEYXTDZ-UHFFFAOYSA-N 428.489 3.563 0 1 IHAF CC(=O)c1ccc(N(Cc2cn(-c3ccccc3)nn2)S(=O)(=O)c2ccccc2)cc1 1772641629 ZZGZELYHGDPQMN-UHFFFAOYSA-N 432.505 3.865 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@@H](O)[C@H](F)C1 1772656071 VLRHZLKUJNLZIT-CRAIPNDOSA-N 435.377 3.986 0 1 IHAF CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccccc3OCC)CC1)C2=O 1857597788 XHIGZZTXFXABLR-UHFFFAOYSA-N 438.572 3.679 0 1 IHAF COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1)cn2C(C)=O 1857634703 GMINUTRRQLVDKN-UHFFFAOYSA-N 432.436 3.661 0 1 IHAF C[C@]1(O)CCN(Cc2ccncc2F)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356288433 DHWOKRBYMSVEGP-XJUOHMSHSA-N 425.529 3.779 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1[C@@H](c2cccs2)N(C(=O)COc2ccccc2)CC[C@@]1(C)O 2356726433 VQSUKYOREZVZOQ-CQOQZXRMSA-N 444.597 3.773 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]2O4)CN(CCO)C3=O 2356804325 ABUXPUHILMSEAW-CNOSGQRUSA-N 427.541 3.538 0 1 IHAF Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1 8772981 UEXFAUBLUQIHOS-GFCCVEGCSA-N 440.616 3.577 0 3 IHAF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4076109 HWAONOKORRGGAQ-SCCXYENXSA-N 430.932 3.964 0 1 IHAF Cc1nc2ccccc2c2oc(C(=O)NCCN3CCN(c4ccccc4F)CC3)cc12 9612366 CPPCOLCHUVIDAH-UHFFFAOYSA-N 432.499 3.981 0 1 IHAF C[C@H](CN(C)C)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21 14943784 IKLPPPQPTKQVSY-MRXNPFEDSA-N 426.520 3.888 0 1 IHAF Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCC[C@@H]4C)cc3C2=O)c1 28884615 PECITESBLGQWFT-IBGZPJMESA-N 433.552 3.786 0 1 IHAF O=C(O)c1cc2[nH]c(-c3ccc(OCc4ccccc4)cc3)c(C[C@H]3CCCO3)c(=O)n2n1 34820319 CEQJKMUFIVQIBS-LJQANCHMSA-N 445.475 3.688 0 1 IHAF O=C(c1cccc(Cl)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 40423244 QSWNXPCHWZDBMP-UHFFFAOYSA-N 438.959 3.925 0 1 IHAF O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=C/[C@@H](O)[C@H]3Cc4ccc([N+](=O)[O-])cc4C3)[C@H](O)C[C@H]2C1 40656157 DJJWXLVUVROWNW-KAPKWLBWSA-N 441.524 3.815 0 1 IHAF Cc1oc(-c2ccc(Br)cc2)nc1C(=O)N(CC(=O)O)Cc1ccccn1 40935589 YANFHAKVMRVJEH-UHFFFAOYSA-N 430.258 3.535 0 1 IHAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82127052 SHKPQAVRWIPOTQ-APWZRJJASA-N 449.555 3.577 0 1 IHAF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCOCC2)nc1-c1ccco1 82142940 XRBSNPSIFVHSJO-UHFFFAOYSA-N 432.402 3.522 0 1 IHAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCC2CC2)cc(OC)c1OC 82143953 IPOMHTXUEQLVQQ-UHFFFAOYSA-N 448.523 3.921 0 1 IHAF COc1cccc(CN2CC3(C2)[C@H](c2ccccc2)[C@@H](CO)N3Cc2ccccc2OC)c1 95664125 ROJTUZGPHMNJOK-XNMGPUDCSA-N 444.575 3.919 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CCN(C)CC1 95864696 WURMUEGYIMHJAL-QHCPKHFHSA-N 449.595 3.708 0 1 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1ccc(I)cc1 100025692 CZRDQBBLDAMQSC-WSTOHFRZSA-N 427.238 3.712 0 1 IHAF OC[C@@H](Nc1ncnc2sc(-c3ccc(CN4CCNCC4)cc3)cc12)c1ccccc1 205524707 AYSUBAPTVMHHDG-JOCHJYFZSA-N 445.592 3.909 0 1 IHAF N#Cc1cccc(Cl)c1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220206509 KBRQYSPRGQSWGH-UHFFFAOYSA-N 432.914 3.999 0 1 IHAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 299877757 HWAONOKORRGGAQ-NHRVCYDISA-N 430.932 3.964 0 1 IHAF N[C@@H](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(Br)cc1F 587145311 WIQACDSKDMQJLY-KRWDZBQOSA-N 433.325 3.539 0 1 IHAF CC(C)c1nn(C)c(N2CCOCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582813 REURRRMGXLKFIT-HYBUGGRVSA-N 449.507 3.789 0 1 IHAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CC[C@@H](F)C1 653845457 KVRNISQFMUMEHW-CQSZACIVSA-N 430.455 3.958 0 1 IHAF O=S1(=O)C[C@]2(c3cc(Cl)ccc3O1)c1cccc(F)c1CCN2[C@H]1CCSC1 962710373 LPDGKHICIRZCPS-VBKZILBWSA-N 439.961 3.809 0 1 IHAF Cc1ccc([C@@]2(CCC(=O)CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)s1 963034971 VYFODSPUNMMIJL-WNSKOXEYSA-N 426.538 3.568 0 1 IHAF CC(=O)C[C@@]1(c2ccc(Br)cc2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227190 MUJBFBPNFXRSEU-IRLDBZIGSA-N 439.309 3.819 0 1 IHAF Cc1cc(C)cc(Oc2nccc(-c3c(C4CC4)nnn3C3CCN(C(=N)N)CC3)n2)c1 1857620916 BVLBOXHLGZEITK-UHFFFAOYSA-N 432.532 3.552 0 1 IHAF C[C@H](c1ccccc1C(F)(F)F)c1nc(C(=O)NCc2ccccc2)c(O)c(=O)n1C 1857654554 NLAGLJFXDGQTQV-CYBMUJFWSA-N 431.414 3.587 0 1 IHAF COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(OCCCN(C)C)nc23)cc1OC 1911578696 ATYKMHIJRBRZOA-UHFFFAOYSA-N 447.539 3.993 0 1 IHAF O=C1N=C(C(=O)c2c[nH]c3ccc(Br)cc23)NC1=Cc1c[nH]c2cc(O)ccc12 2356400652 FSHRNFGLSJHPCT-UHFFFAOYSA-N 449.264 3.869 0 1 IHAF COC(=O)c1[nH]c(C(=O)OC)c2c1-c1c[nH]c3cccc(c13)[C@@]21CN(C)c2ccccc21 2356808720 ZCTOGAWKQJAMHL-VWLOTQADSA-N 427.460 3.834 0 1 IHAF CCCCN(C=O)c1c(CC)nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cn12 61928433 SPMYIQPNRHJBQP-UHFFFAOYSA-N 433.556 3.622 0 3 IHAF COc1ccc(CN2C(=O)COc3ccccc3[C@H]2c2nnnn2C2CCCCC2)cc1 203465630 LBLJWOASYCWCNF-QHCPKHFHSA-N 433.512 3.698 0 3 IHAF O=S(=O)(c1cccs1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 15161944 PWEANQDCWYXVGC-UHFFFAOYSA-N 442.591 3.931 0 1 IHAF O=S(=O)(CC(F)(F)F)N(Cc1cccnc1)c1cccc(OCC(F)(F)F)c1 26832133 ALOZKWJMOSIUDQ-UHFFFAOYSA-N 428.354 3.921 0 1 IHAF Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 29126906 OYUFXMRRZYKKDL-UHFFFAOYSA-N 438.557 3.811 0 1 IHAF CCCCN(C)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29417321 CWVMCXHTAOYHOQ-IBGZPJMESA-N 435.572 3.898 0 1 IHAF COCCOCc1c(C)[nH]c(=O)c(I)c1Oc1cc(C)cc(C)c1 38657236 ARMYZIIZMJKONU-UHFFFAOYSA-N 443.281 3.860 0 1 IHAF O=C1Cc2c(ccc3c2OC[C@H](CNCC[C@H]2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1 45245559 NPLIFQHCPLOMFR-ZBFHGGJFSA-N 435.499 3.726 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc5cc[nH]c5c4)CC3)c2c1 45303219 CTDQWYUOGJBKLJ-VWLOTQADSA-N 444.535 3.653 0 1 IHAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc(F)c4Cl)CC3)nc2N1 71329756 NAMQSYKUAOZTKL-UHFFFAOYSA-N 432.927 3.740 0 1 IHAF O=C(CCCC1CCCCC1)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72107883 WVYQKRFICRKATK-DHIUTWEWSA-N 443.588 3.579 0 1 IHAF C[C@H]1CNc2c(NCc3cccc(O)c3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82211156 ZTBAKACNZGVNEJ-INIZCTEOSA-N 428.492 3.516 0 1 IHAF CN(C)C(=O)[C@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12 84739928 QZQYLBAKQQZEPK-GOSISDBHSA-N 434.552 3.837 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(Cc5ccc(C)cc5)C[C@@H]34)cc2)cc1 95795737 IXMIUTAHXVXLQC-ZRRKCSAHSA-N 442.559 3.842 0 1 IHAF O=C1CN(Cc2ccc(F)cc2)C[C@@H]2[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H](CO)N12 95866278 YAIRICJOSHUVPF-RMTZWNOUSA-N 434.486 3.803 0 1 IHAF CN(C)C(=O)c1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCC2)[C@H](CO)N3C)cc1 95878665 UVWXPOHQQITWBC-IEZKXTBUSA-N 447.579 3.556 0 1 IHAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 100036563 ULLPKOZNMAWTIP-JGSHYQHOSA-N 443.968 3.745 0 1 IHAF in-vivo O=C(CN1CCC(O)(c2ccc(Br)cc2)CC1)c1c[nH]c2ccc(O)cc12 103237164 QKZZCKDICUEYBE-UHFFFAOYSA-N 429.314 3.802 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCNC4=O)CC3)cc12 114711559 AEXKLWCKKJQGLQ-IYBDPMFKSA-N 429.590 3.978 0 1 IHAF O=C(OCCF)[C@@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 169369865 MBCIBUXZJAIISR-HCYSSCGQSA-N 429.273 3.829 0 1 IHAF CNC(=O)c1c(NC(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c1CC[C@H](C)C2 169689639 HPMILRJUVDRMJB-LBPRGKRZSA-N 425.510 3.687 0 1 IHAF COCCN1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccccc2Cl)CC1 198339406 GTVQRSZUKJRTRA-RUZDIDTESA-N 449.083 3.595 0 1 IHAF O=c1c2cn[nH]c2c2ccc(-c3ccccc3CN3CCOCC3)cc2n1CC(F)(F)F 205931347 DANHQNGXGANKLR-UHFFFAOYSA-N 442.441 3.939 0 1 IHAF CC(C)c1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1 221668498 WTHXIYPSRHQDSX-JJRVBVJISA-N 438.488 3.529 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(C(=N)N)cc3[nH]1)C(=O)OC2 586915187 HVDPJCUUQWMYJN-UUILKARUSA-N 434.496 3.662 0 1 IHAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(F)c(Br)c3[nH]2)cc1 587228803 ROKRXVDDJQOJIH-UHFFFAOYSA-N 435.253 3.963 0 1 IHAF C[C@@H]1CN(C(=O)OC(C)(C)C)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587583027 PUHSWUMJXUSUQI-PBPZHQAMSA-N 439.464 3.896 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610819 QRKSMILXEABLAA-XUZZJYLKSA-N 434.400 3.541 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587798926 QBMBGEJVCNFSIJ-HKMRUAMVSA-N 444.341 3.860 0 1 IHAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cccc(-c3cccc(OC)c3)c2)c1OC 587926843 QQLJYUCVOSNNPG-UHFFFAOYSA-N 439.464 3.600 0 1 IHAF COc1cc(-c2ccc(N(Cc3cccnc3)C(=O)c3ccc(O)cc3O)cc2)ncn1 653664369 OQAQHRHZFNJACH-UHFFFAOYSA-N 428.448 3.805 0 1 IHAF COc1ccc2c(c1)c([C@H]1N[C@H](C(=O)C(F)(F)F)Cc3ccccc31)c(C(=O)O)n2C 962767581 PSVPQYDXXHXVCJ-YJBOKZPZSA-N 432.398 3.620 0 1 IHAF CCOC(=O)C(C)(C)C[C@]1(c2ccc(OC)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963037890 YMXYWRIECLXADY-WGDIFIGCSA-N 436.552 3.972 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccccc4Cl)CC3)n2)c1 1772642795 UCOCYXMUSSDGBA-UHFFFAOYSA-N 438.919 3.676 0 1 IHAF Cc1cc(=O)c(O)cc2c1CC[C@H](C=CC=C[C@@H]1Oc3cc(O)c(=O)cc(C)c3C[C@@H]1C)O2 2356692692 HIFINEVHSHYJHR-RPPIVITFSA-N 448.515 3.881 0 1 IHAF COCCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1 12111915 JBCWDODWFAENAV-NRFANRHFSA-N 434.580 3.857 0 3 IHAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCc2cccs2)C(=O)N1CCC1=CCCCC1 61920951 PINQSSREANUVLF-LJQANCHMSA-N 443.613 3.856 0 3 IHAF C[C@@]1(C(=O)Nc2ccc(F)c(Cl)c2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1 61928834 CEOXXNOBVUILSL-QFIPXVFZSA-N 425.847 3.972 0 3 IHAF COCCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(OC)c(OC)c1OC 2482254 RXYCMRXFROGTNO-UHFFFAOYSA-N 444.459 3.940 0 1 IHAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4045219 RDVNVFCMIYRLDP-SSPYTLHUSA-N 449.576 3.626 0 1 IHAF CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCCCN2)c2ccccc21 13764001 XJBDPLQRSBIOLA-OFNKIYASSA-N 433.556 3.831 0 1 IHAF COC(CN[C@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1)OC 28124993 FUXZKJRJNUZTKJ-OFVILXPXSA-N 434.492 3.703 0 1 IHAF CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2CCC(C(=O)O)CC2)cc1 59081412 AFGMYELVVKZSHS-UHFFFAOYSA-N 444.553 3.727 0 1 IHAF O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1 72111515 ISUNUPFSUDXDKD-UHFFFAOYSA-N 439.531 3.858 0 1 IHAF CCCCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCN(CCN(C)C)CC2)n1 73224885 NAVIBNDLWRRQLT-UHFFFAOYSA-N 447.031 3.554 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82209964 IAOLQIGADONBJJ-FGZHOGPDSA-N 430.589 3.720 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccccc2)C3=O)cc1 95602179 ARTYGYXQDVWATC-UHFFFAOYSA-N 435.505 3.504 0 1 IHAF CC(C)[C@@H](NC(=O)c1ccncc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272230 DMICWLLFOPDTJI-YKSBVNFPSA-N 443.975 3.636 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C/I)c1)N2 101174762 MBCIBUXZJAIISR-LJBWOTTNSA-N 429.273 3.829 0 1 IHAF COc1ccc(-c2cnn(-c3ccc4c5c(cccc35)C(=O)N(CCN(C)C)C4=O)c2)cc1 103230279 YHFNPRXJPCIOIC-UHFFFAOYSA-N 440.503 3.859 0 1 IHAF CC(=O)Nc1ccc(N2CC/C(=C3\C[C@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 205156179 BAQKGRRUFKPOPD-ZGAGMJPPSA-N 425.872 3.758 0 1 IHAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ccc(C(F)(F)F)cn2)C3)c1-n1nccn1 473179378 IFGKMPOQNDWNDO-SZMVWBNQSA-N 442.445 3.847 0 1 IHAF CN1CCN(c2ccc3nc(CCn4ncc5cc(Br)ccc54)[nH]c3c2)CC1 587002369 KHWSHHYEPWEBPL-UHFFFAOYSA-N 439.361 3.670 0 1 IHAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(I)cnc4[nH]3)cc2N1 587124019 KMKBUBUFCWQSMU-WKEGUHRASA-N 448.190 3.734 0 1 IHAF COc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1COc1ccccc1C(N)=O 587390986 QBKNSRTYZBBMJB-HSZRJFAPSA-N 432.476 3.970 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccccc1Oc1ccc(S(N)(=O)=O)cc1)[C@@H](C2)C3=O 587447489 AMCUNIJFCHXHGO-MBSDFSHPSA-N 437.473 3.624 0 1 IHAF Cn1c(C(F)(F)C(=O)O)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587551229 YVCYVCLYZMXYHU-LAUBAEHRSA-N 429.375 3.784 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723449 XAUJJICWEIKUBY-YYSFKGJASA-N 430.268 3.898 0 1 IHAF O=S(=O)(Oc1cc(CSc2ccccn2)[nH]n1)c1ccc(Br)cc1 653895011 KCHGQBLYUQHREV-UHFFFAOYSA-N 426.317 3.627 0 1 IHAF Cc1cc2c(cc1O)[C@]1(CCN(C(=O)OCc3ccccc3)CC1(C)C)N[C@H](C(=O)O)C2 963508735 MDALCDMULHCNOS-CPJSRVTESA-N 438.524 3.564 0 1 IHAF Cc1ccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)cc1C 1772655267 PXJJYVPJVRDCED-BGYRXZFFSA-N 427.512 3.584 0 1 IHAF COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc(F)c1 1857580894 FSYOAGJDQOUMRH-UHFFFAOYSA-N 442.472 3.683 0 1 IHAF C[C@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@@H](C)N1C 1857633894 FCAYYYOYGBMERK-XKCHLWDXSA-N 433.644 3.634 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](c1ccsc1)C2 1857774025 PYYIWMPATHANND-GOSISDBHSA-N 441.505 3.844 0 1 IHAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)O2 2356356546 ZYNLNKHTPOEPDQ-SOUNUNBUSA-N 438.432 3.785 0 1 IHAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@@H]1O 2356786352 ANTNWUJILMFTJJ-SQJMNOBHSA-N 443.540 3.960 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCCC[C@@H](O)[C@H](O)C=CC(=O)O1 2356857416 SIIUNTXVEYCHPJ-IACLWVNRSA-N 428.610 3.783 0 1 IHAF COc1cc(Cn2c3ccc(NC(=O)CCc4ccc(O)cc4)cc3c(=O)n2C)ccc1F 61926455 KXFHKDNNJNHUJO-UHFFFAOYSA-N 449.482 3.813 0 3 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc2cccnc12 26283145 ZVMVQSBTAMKMIJ-NHTMILBNSA-N 447.579 3.735 0 1 IHAF C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1 40863052 DIAMDXFHMNROML-AVRDEDQJSA-N 439.604 3.747 0 1 IHAF Cc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cc[nH]n4)ccc2O3)cc2cn[nH]c12 49068803 AJCNVEKYUXNXSH-UHFFFAOYSA-N 441.491 3.902 0 1 IHAF COc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2NCN3C(C)C)cc1 70719183 QJBHPQAZBMONNW-UHFFFAOYSA-N 448.571 3.694 0 1 IHAF O=C(/C=C/c1ccc(Br)cc1)NS(=O)(=O)c1ccc(Br)cc1 72106376 FEGPGYGMGFMUJG-XCVCLJGOSA-N 445.132 3.730 0 1 IHAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc(C)cc3)n2)C1 82069335 CCCDZMAOCFSYFK-FQEVSTJZSA-N 427.545 3.825 0 1 IHAF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N3CCN(C(C)=O)CC3)nc2-c2cccc(C)c2)C1 82145516 OXGVUNRKOGUZMF-TZIWHRDSSA-N 449.599 3.771 0 1 IHAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)NC5CCCCC5)C[C@H]34)cc2)c1 95797904 VDSDSBJSWYZWLS-MZKUHISZSA-N 447.579 3.675 0 1 IHAF OC[C@H]1[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]2CN(Cc3cncnc3)CCCCN21 95874688 ORMVNUUTXAJIFU-UODIDJSMSA-N 432.543 3.707 0 1 IHAF COc1ccc2c(c1)CC[C@@H]2NC(=O)COc1cc(C(F)F)c2c(C3CC3)nn(C)c2n1 117513780 XSUIGCPNDJKEIF-KRWDZBQOSA-N 442.466 3.974 0 1 IHAF CC(C)S(=O)(=O)c1ccc(NC(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)cc1 141064067 XBBNXYXARSTPNH-UHFFFAOYSA-N 449.960 3.731 0 1 IHAF CC(=O)Nc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)ccc1F 143512806 NATZHBVCVKMXCM-HXUWFJFHSA-N 438.459 3.967 0 1 IHAF O=C(O)CCC/C=C1\C[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C[C@@H]3COc4ccccc4O3)[C@@H]2C1 169314016 WLDPJEVWPSJSAO-YFFPXWPQSA-N 428.525 3.722 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cncnc21 169707667 WYVILQVJUJEXQT-UHFFFAOYSA-N 434.887 3.868 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OC[C@H]3CC3(F)F)cc1[C@]21N=C(N)N(C(C)C)C1=O 201269556 NRVDQOVBBRWYRO-DGPMGDBYSA-N 447.526 3.613 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)OCC 587473909 AESQBFRMUKTKAX-RPWUZVMVSA-N 447.528 3.869 0 1 IHAF CNC(=O)COc1c(C)cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587741740 IEZCXVZGVZPJJI-RNODOKPDSA-N 435.337 3.953 0 1 IHAF CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc4cccnc34)ccc2O1 653795252 LWBCCDUAQWZGLW-UHFFFAOYSA-N 440.521 3.614 0 1 IHAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)Nc2ccccc2)C2CC2)cc(OC)c1OC 1772602344 ZDYFOERBVXYZPC-RUCTVCJSSA-N 441.553 3.565 0 1 IHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@H]4C[C@H]4C)cc3)C2)c1F 1772612666 AYIWQOZNWIPVCM-GJJHYRHESA-N 441.551 3.723 0 1 IHAF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 1857577696 ZSWAWPHPIFZGTL-JQVVWYNYSA-N 426.409 3.996 0 1 IHAF O=C(NC1CC1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 2356299380 BGAKYQBRRNZQRU-QPTUXGOLSA-N 427.552 3.601 0 1 IHAF COC(=O)[C@]1(O)C(=O)[C@]2(C)CC[C@@H](C(C)C)[C@@H]2c2cc(C)c(Br)c(O)c21 2356408170 WTZGVMPCXJOOJF-LLZNOHLMSA-N 425.319 3.562 0 1 IHAF CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 758495 CKCFQKCXGRWCTC-UZLBHIALSA-N 426.488 3.848 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc1C 8449891 WUERUYXEXOPARX-PVTAMDAMSA-N 429.472 3.655 0 1 IHAF COc1ccc(-c2nnc(C3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)o2)cc1 8599730 INBGKSZFLBYSDY-UHFFFAOYSA-N 433.917 3.967 0 1 IHAF O=S(=O)(c1ccc(COc2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1)C(F)(F)F 13478386 XYZIXFRCBYTCNC-UHFFFAOYSA-N 448.362 3.853 0 1 IHAF C[C@H](N)C(=O)NCCCCCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1 16029702 JHEVKFHQUOLENJ-HNNXBMFYSA-N 440.471 3.528 0 1 IHAF biogenic N=c1c2c(=O)n(-c3ccc(F)cc3)c(=S)n3c2n(c(=S)n1-c1ccc(F)cc1)CC3 27732324 VABOIRLIRGODBW-UHFFFAOYSA-N 441.488 3.615 0 1 IHAF COc1ccc(-c2noc([C@@H]3CCCN3Cc3cc(OC)c(OC)c(OC)c3)n2)cn1 35425888 KXJUSNSVXGLJSO-INIZCTEOSA-N 426.473 3.503 0 1 IHAF biogenic CC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CCN(Cc2ccccc2)CC1 36383132 YUERBRPZYWJXMV-NRFANRHFSA-N 434.508 3.654 0 1 IHAF NC(=O)c1ccc(OCCCCCn2cc(/C=C3\N=C(S)NC3=O)c3ccccc32)cc1 43021446 SLHAMWUMQSSMRZ-ZHZULCJRSA-N 448.548 3.746 0 1 IHAF Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2cnccc2N(C)C)c1 66080305 KDBFNHMKECCCDH-UHFFFAOYSA-N 447.930 3.682 0 1 IHAF CCOC(=O)c1cn(Cc2cn(Cc3ccccc3)nn2)c2cc(Cl)c(F)cc2c1=O 73310711 YMXSYDKQRLPIPQ-UHFFFAOYSA-N 440.862 3.659 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](CSCc2ccccc2)C(N)=O)cs1 82071643 YXYDVHUJFUPWAR-QGZVFWFLSA-N 441.578 3.726 0 1 IHAF COc1ccc2c(c1[C@@H]1[C@H](O)OC(C)(C)[C@@H]1OC(C)=O)O[C@H](c1ccccc1)CC2=O 85921465 GSLOHPSPTJDYHS-NEKRIBJYSA-N 426.465 3.544 0 1 IHAF biogenic C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C 95678979 WKBGSUAXJVLQSN-IECBHUPTSA-N 449.595 3.765 0 1 IHAF C[C@H](O)[C@@H](C)Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 96170628 DULGHLDQYKRXTJ-ROXXKOOQSA-N 431.381 3.880 0 1 IHAF COn1cc(-c2ccccc2)c(O)c([C@@H]2O[C@H]([C@H](C)CCOC(C)=O)[C@@H](C)C[C@H]2C)c1=O 96901251 DLKYWTQMMDJTIW-HSIIQGLMSA-N 443.540 3.971 0 1 IHAF CC(C)c1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)c1 101117181 UYLPYMZAFWHRJL-GOSISDBHSA-N 439.512 3.959 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cncc(F)c3)cc1[C@]21N=C(N)N(C(C)C)C1=O 140440866 FRDRGYVEHBZHEZ-LRARRHDQSA-N 436.531 3.780 0 1 IHAF CS(=O)(=O)N1CCCCc2cc3c(C(=O)NC#N)c(-c4ccc(F)cc4)oc3cc21 149634898 RFXXNFWGKLPMSM-UHFFFAOYSA-N 427.457 3.552 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4[C@@H](CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714144 AAQFTUJBGINKMS-BSCBAOTLSA-N 429.649 3.915 0 1 IHAF COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CC(F)F 253681820 FKZOXEDUAJXTNL-CTASWTNQSA-N 435.252 3.666 0 1 IHAF CCOC(=O)c1ccc2[nH]c(-c3cc4cc(Br)c(O)cc4oc3=O)nc2c1 587001171 WUUVGXPZCLYVMU-UHFFFAOYSA-N 429.226 3.981 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1)CC2=O 587487799 OACAIIUDWALXRM-QMHKHESXSA-N 433.501 3.621 0 1 IHAF C[C@@]1(c2cn(CC(N)=O)c3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577531 OBMBTRYKKWBSIY-DHLKQENFSA-N 428.444 3.709 0 1 IHAF COc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O[C@@H](C)C(=O)O 587592375 GTDPWUSSZSQGJY-DPOVEGGPSA-N 436.416 3.956 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C)N2C(=O)CCC2=O)N1 587755940 BVGNXIIUKKPVQG-SOHPYSCWSA-N 445.332 3.904 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587772668 FUGUTGCBXGNKIH-YUNKPMOVSA-N 435.293 3.549 0 1 IHAF Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1nn[nH]n1 621486001 YDNMIDDIYOEJBS-UHFFFAOYSA-N 434.529 3.765 0 1 IHAF CN(C)C(=O)COc1cccc([C@]2(C)c3cccc(F)c3CCN2[C@H]2CCSC2)c1 962700869 LEPZGURKCMUBCK-MHECFPHRSA-N 428.573 3.920 0 1 IHAF O=C1c2ccccc2[C@]2(N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cc(CO)ccc21 962760456 DZFQJIUVCRNCEC-URXFXBBRSA-N 437.417 3.661 0 1 IHAF CN1Cc2c(C3=CCCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772612680 PVBBXUAYGHOKQV-UHFFFAOYSA-N 426.517 3.758 0 1 IHAF Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4[C@H]5CC[C@H]4CNC5)cn3)n2)s1 1772643865 CSGDDYVNUZZZQY-GJZGRUSLSA-N 426.571 3.598 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 1911574914 GGEFNKYUDAADPY-IBGZPJMESA-N 445.502 3.668 0 1 IHAF CN1CCN(C[C@H](O)CO[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1 1911579605 RGINWMLOGLEMIZ-WOUSRVCJSA-N 446.676 3.592 0 1 IHAF O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCc2ccccc21 8671684 BFVBRVUNWNTXRK-UHFFFAOYSA-N 449.576 3.909 0 3 IHAF COc1cc(CNC(=O)Nc2nc([C@H](N)c3ccccc3)cs2)cc(OC)c1OC 61927123 LQOGRYFKVYKIQT-GOSISDBHSA-N 428.514 3.539 0 3 IHAF O=C1N[C@@H](Cc2ccc(O)cc2)c2nc3ccc(F)cc3c(=O)n2-c2cc(Cl)ccc21 61931320 RINQHWPCDPAYQP-IBGZPJMESA-N 435.842 3.911 0 3 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C(=O)NCCO)cc1 4039732 XMDZXWYECROOES-UKILVPOCSA-N 429.520 3.620 0 1 IHAF CC[C@@H](C)c1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 13561160 UIVKNRTZXOCUIF-BWTWLMFVSA-N 448.412 3.546 0 1 IHAF CCOC(=O)[C@H](CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1 13745861 AJRFIQMOWYLDTE-OAQYLSRUSA-N 434.540 3.715 0 1 IHAF CC1(C)C=Cc2c(O)c(C[C@H](O)C(C)(C)O)c3occ(-c4ccc(O)cc4)c(=O)c3c2O1 14618567 KDLWJPRQMJSOEH-SFHVURJKSA-N 438.476 3.730 0 1 IHAF biogenic,in-vitro COc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)cc1O 19901217 ZFKCRHFFXUXYBY-OAQYLSRUSA-N 426.513 3.704 0 1 IHAF CC(=O)N1CCn2cc(C3=C(c4cccc5ccsc45)C(=O)NC3=O)c3cccc(c32)C1 28133681 VCJCBOHBQULJNM-UHFFFAOYSA-N 441.512 3.785 0 1 IHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)/C=C/c3ccccc3)C4)c2n1 28817519 SYRPJWAOPZQCPQ-SSVWKNEZSA-N 425.492 3.511 0 1 IHAF Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 28952308 FGRRCUIJVNCQQG-OAQYLSRUSA-N 449.517 3.983 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2C(=O)C(C)C 36271224 QGYQHGWHZCMPIT-LTIDMASMSA-N 441.309 3.583 0 1 IHAF CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F 40422980 HZHMSBKFDZWRLC-QZTJIDSGSA-N 448.493 3.810 0 1 IHAF COc1ccc([C@@H]2[C@@H](c3ccc(N)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1N 66259240 YQRIPEUWODGWKG-DHIUTWEWSA-N 449.507 3.757 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 88260748 ZOANVEHALZVPOJ-DHIUTWEWSA-N 449.016 3.648 0 1 IHAF C[C@@H]1CCC[C@H](CNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 163221672 XECAPDAVTJGFMJ-VXGBXAGGSA-N 428.373 3.829 0 1 IHAF COc1ccc2c(c1)c(CCN)cn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O 169343529 ABOVTYBPRBINIQ-UHFFFAOYSA-N 443.503 3.708 0 1 IHAF Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(C)(=O)=O 201554203 LXSXQRYHXVQMTJ-UHFFFAOYSA-N 436.541 3.895 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)Cc4ccccc4)n3)C2)cc1 261189051 YKMIVTUPZHEPKR-YADARESESA-N 445.567 3.968 0 1 IHAF COc1ccc(Oc2nc(NC[C@H]3CC[C@H]4C[C@H]3C4(C)C)nc(N(C)CCO)n2)cc1 299884289 SUNZWPVQTKGHEN-JTDSTZFVSA-N 427.549 3.585 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cccc(C(=O)O)c4[nH]3)CC2)cc1 586954632 GIQHZPKJXZHOKS-UHFFFAOYSA-N 427.526 3.953 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3c(Br)cnc(Cl)c3[nH]2)s1 587024303 UDEFETOTCXKGFA-UHFFFAOYSA-N 445.730 4.163 0 1 IHAF Cc1c(NC(N)=O)cccc1-c1nc2c(Br)cnc(Br)c2[nH]1 587239711 NSGUOMVAWVNIEO-UHFFFAOYSA-N 425.084 3.949 0 1 IHAF COC1=COC(COC(=O)Nc2ccccc2)=C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587433260 PLIYKNRLFTVWPQ-KOSHJBKYSA-N 435.432 3.832 0 1 IHAF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C[C@H]1O[C@]12c1ccc2c(O)nc(O)nc2n1 587562561 FOZHNJJARWRYPP-NUKQYUNHSA-N 449.551 3.964 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587777217 ZQTUJJDDGKMLIC-ODXCJYRJSA-N 441.341 3.728 0 1 IHAF COc1ccccc1Oc1c(Cl)cccc1-n1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O 587942416 YHRQIDQVQKMEIF-LBPRGKRZSA-N 447.827 3.986 0 1 IHAF COc1ccc2c(c1)N(CC(=O)O)C=C[C@]21c2cccc(Br)c2CCN1C 963278834 CMBHJHHFVIQIMR-NRFANRHFSA-N 429.314 3.608 0 1 IHAF CCOC(=O)CC[C@@]1(c2cc(OC)cc(OC)c2)N[C@H](C)Cc2c(OC)ccc(OC)c21 963603298 CGRLHZWOGIWBAW-CPJLOUKISA-N 443.540 3.842 0 1 IHAF CC(C)COc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I 1857760063 GIUNSGAZFBTGTB-UHFFFAOYSA-N 430.267 3.770 0 1 IHAF CN1CCN(C[C@@H](O)CO[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)CC1 1911578837 RGINWMLOGLEMIZ-BOXJJGIDSA-N 446.676 3.592 0 1 IHAF CC=C(C)C(=O)O[C@H]1[C@@H](OC(C)=O)CC(C(=O)O)=C[C@H]1OC(=O)CCCCCC(C)C 2356447003 IYKQKWMXKIFAHF-ZVDOUQERSA-N 438.517 3.729 0 1 IHAF COc1ccccc1N1CCN(Cc2ccccc2CN2C(=O)c3ccccc3C2=O)CC1 28396726 AXKCFTNCUWYHCN-UHFFFAOYSA-N 441.531 3.814 0 1 IHAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 28883244 BOJWTWDRXNJANH-DJASPMHUSA-N 425.978 3.606 0 1 IHAF Oc1ccc2[nH]c(CN3CCC(Oc4ccc(I)cc4)CC3)nc2c1 64513010 DHKQNLBWLCGDAK-UHFFFAOYSA-N 449.292 3.917 0 1 IHAF O=C1N(c2ccccc2)CCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1 84670985 OWQZUXOHJOEVBY-UHFFFAOYSA-N 426.590 3.830 0 1 IHAF CC(C)(O)CSc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 96170631 XUECOEIJYADXBH-DEOSSOPVSA-N 431.381 3.881 0 1 IHAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5ccccc5F)C[C@@H]3N4)cc2)c1 100108811 HJLMFKKZRBIGPI-FIDNPTQWSA-N 438.524 3.630 0 1 IHAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(Cl)ccc21 101035555 TWLXPLMKQBRUHP-UHFFFAOYSA-N 445.928 3.968 0 1 IHAF CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2cc(C(C)(C)C)nn2C)c(C)c1 103294518 FUJWEVBPXRNTRO-UHFFFAOYSA-N 429.561 3.673 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cnc(C4CC4)s3)cc1[C@]21N=C(N)N(C)C1=O 201269231 CBGPYZPPIXNJAM-FSEIRDBJSA-N 436.581 3.801 0 1 IHAF CCc1nn(CCOC)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 220321759 AEOQRVQQPVQSRQ-HXUWFJFHSA-N 440.931 3.502 0 1 IHAF O=C1OCC2=C1[C@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)CCC3 299826981 OMVBTQBLPPMCEI-HXUWFJFHSA-N 426.310 3.693 0 1 IHAF COc1ccc(-n2ncc3c2CCc2cc(S(=O)(=O)c4ccccc4)c(O)nc2-3)cc1 473082490 ILHRYYMBFCGAPU-UHFFFAOYSA-N 433.489 3.580 0 1 IHAF COC(=O)c1ccnc2[nH]c([C@H](C)S/C=C3/NC(=O)c4c(sc(C)c4C)N3)nc12 587030409 DPTIFBSNNXVFGT-BZPKPHBRSA-N 429.527 3.871 0 1 IHAF FC(F)(F)c1nn(CCc2nc3ccnc(Br)c3[nH]2)cc1Br 587117457 DLKRHAGLGIUUBY-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF CC(C)[C@@H](c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)N(C)C(=O)OCc1ccccc1 587198550 JRILJILPHCRWDY-FQEVSTJZSA-N 444.557 3.779 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OC(C)=O)c(OC)c1)[C@@H](C2)C3=O 587412933 KLYLOYBBULSNTF-DJJJIMSYSA-N 433.254 3.880 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)N3CCCC3)c(=O)c3ccccc23)c(O)c1 587667882 SRUQQIIOYUSJNZ-KRWDZBQOSA-N 434.540 3.740 0 1 IHAF CCN(c1ccc(-c2csc(CCNC(=O)OC(C)(C)C)n2)cc1)S(C)(=O)=O 587922291 AZOQVVXVVFIVGR-UHFFFAOYSA-N 425.576 3.663 0 1 IHAF C=CN1CC[C@H]([C@]2(C)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)C1=O 963914325 HPMUFEQBASDGNA-NXMSCROESA-N 428.529 3.839 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)c1cccs1 2356316424 IYEKBYSBTFZQMJ-IRLDBZIGSA-N 443.528 3.884 0 1 IHAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356532345 KKSBGPNKNIZKLT-MJGOQNOKSA-N 427.511 3.681 0 1 IHAF C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)C[C@H](OC(=O)O)[C@@]12O 2356725478 GLAUVLGEQMVOIA-ZHISEATESA-N 446.540 3.915 0 1 IHAF C[C@H]1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1 1331541 ZNAHIHCSHWVPKF-HNNXBMFYSA-N 425.558 3.510 0 3 IHAF COc1ncc(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)c2cc(C3CCOCC3)oc12 13437927 KDRNXUFBYVXQSL-UHFFFAOYSA-N 438.267 3.923 0 1 IHAF Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCOCC4)ccc13)OCO2 13559426 OYPGCPMXBSZMAZ-UHFFFAOYSA-N 442.903 3.857 0 1 IHAF CC(C)c1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(N)=O)CC[C@@H]12 28711110 JZPSQZKMJJXLBT-MHWOKQQKSA-N 436.574 3.712 0 1 IHAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(Cn3nc(C(F)(F)F)c4c3CCCC4)cc2C1 66251297 BZZWAKXRPMLXKU-KRWDZBQOSA-N 441.519 3.624 0 1 IHAF CC(=O)NC1C[C@@H]2CC[C@H](C1)N2CCOc1ccc(Oc2nc3ncccc3s2)cc1 95560178 XBQCNPXYQLNNGX-AYHJJNSGSA-N 438.553 3.994 0 1 IHAF CC(C)[C@@H](NC(=O)Cn1ccc2c3cc(Cl)ccc3nc-2c1O)C(=O)C(F)(F)F 100729461 DWSQHHCHOOHHLD-OAHLLOKOSA-N 427.810 3.772 0 1 IHAF O=C1c2cc(OC[C@H](O)CO)ccc2COc2cc(Nc3ccc(F)cc3F)ccc21 103271951 SMIHOUHIZOXAND-MRXNPFEDSA-N 427.403 3.564 0 1 IHAF O=C(N[C@H]1CC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]12)c1ccc(Cl)cc1Cl 169313604 VQHABBBGGDDZBE-IXDGSTSKSA-N 439.364 3.823 0 1 IHAF C[C@H]1CO[C@]2(C[C@H]1O)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256430901 MHNJMWLWHYJLNF-PDTZACEVSA-N 446.628 3.656 0 1 IHAF endogenous,in-man CNC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261082628 BZKSKMLVLBFGTP-VPWXQRGCSA-N 446.498 3.763 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4C[C@H]5CCC[C@H]5C4)n3)C2)cc1 261178314 VKQMFHPEHISFNM-MDFGKDKASA-N 435.572 3.568 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccnc(Br)c2[nH]1 586985190 RZJKODVWWJQLBE-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(-c3cnn4cccc(Br)c34)nc-2[nH]1 587006671 NDPRSGXKSMMKMN-UHFFFAOYSA-N 436.273 3.699 0 1 IHAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1)c1ccc(F)cc1 587171386 YDNSCQRKLNQTBG-HNNXBMFYSA-N 434.855 3.957 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587589475 WYMPFPHAJLZXCM-ADSMNUKGSA-N 431.444 3.688 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587739262 AEODHKNLZAGTIC-PZVFOTJXSA-N 435.337 3.519 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cn(-c2cccc(C)n2)cn1 587868410 KSTXGWMPIYUFNW-UHFFFAOYSA-N 428.374 3.550 0 1 IHAF NC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1cc2ccccc2nc1N1CCOCC1 653721754 NXVCJDBDYMKPAR-NRFANRHFSA-N 435.528 3.605 0 1 IHAF CC1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](c2cc[nH]n2)C(=O)O1 962958672 OKOIVJNMHALSMI-NQIIRXRSSA-N 433.430 3.520 0 1 IHAF Cc1ccc(C(=O)N2CCC3(CC2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c23)cc1 962972407 UTDLDSWTTZASCM-KRWDZBQOSA-N 434.870 3.657 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1ccc3oc(N)nc3c1)N(C(=O)c1ccccc1N)CC2 963157533 SDDQDUHIZZIQQD-JOCHJYFZSA-N 444.491 3.797 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccn2)C4)c1 1772651222 YSXZHNPOHACIDT-KRWDZBQOSA-N 432.549 3.557 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(C(F)(F)F)c1 1857760302 XLRSYRDLTJMILE-UHFFFAOYSA-N 430.766 3.651 0 1 IHAF COc1ccc(C(=O)N2C[C@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299330 GKUOFARHISUUCP-MAUKXSAKSA-N 437.393 3.970 0 1 IHAF CC1=C[C@H](CN2CCC(C(N)=O)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356408754 OBUCUZOGXCBKBC-BHDDXSALSA-N 437.588 3.726 0 1 IHAF C[C@H]1CC[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)NC1 2356775950 PXQFHWPNHJMPKN-SLJIYFOTSA-N 431.661 3.892 0 1 IHAF CC(=CC[C@]1(O)C(=O)O[C@@H]2[C@H](O)CO[C@@]21O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]21 2356778889 GUGKETBJPXLNIM-GWRWVBQOSA-N 448.600 3.638 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)N1CCOCC1 770929 SUUFPCZXJMZVPV-TZIWHRDSSA-N 432.879 3.828 0 1 IHAF O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3ccc(Cl)cc3[C@@H](O)Cc3cccnc32)CC1 11524310 GMPSIMULRVRQRB-QFIPXVFZSA-N 447.922 3.696 0 1 IHAF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC=O)cc1 27730718 VWJOIQMPGNLVCM-PMACEKPBSA-N 434.945 3.632 0 1 IHAF O=C1Nc2c(I)cccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 28884178 VNJYEDZLQRQMLV-UHFFFAOYSA-N 443.240 3.989 0 1 IHAF Cc1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 49035617 OCNGPDOOWAQMKQ-VWLOTQADSA-N 431.573 3.610 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)c1cc(OC)c(OC)cc1Cl 82199179 ODTXUVSIEODHAI-MAUKXSAKSA-N 440.968 3.673 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(COCC(=O)O)(C3)C2 100387808 ONHLADOANHWPPY-IATQVPIZSA-N 435.948 3.910 0 1 IHAF COc1ccc2c(O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2c1 100777841 WUHCJPGWRDXBFO-UHFFFAOYSA-N 425.448 3.611 0 1 IHAF COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(F)c3)cc1[C@@]21N=C(N)N(C)C1=O 201229234 QFIGKTNJVRXQEY-TVNWEXPRSA-N 425.479 3.745 0 1 IHAF CCN1CCN(Cc2nc3ccc(-c4cccnc4)cc3c(=O)n2-c2ccccc2)CC1 203291064 GMHBUDSYLCMUIZ-UHFFFAOYSA-N 425.536 3.585 0 1 IHAF Cn1cnc2ccc(-c3cccc(OC[C@@H](O)CN4CCc5ccccc5C4=O)c3)cc21 219748216 BVLUGAKLHFTQFX-NRFANRHFSA-N 427.504 3.679 0 1 IHAF C[C@@H]1CN2C[C@@H]3[C@H](CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)C[C@@H]2[C@](C)(O)C1 255256649 OVHUAFPHYGFWPY-XGWYGTEISA-N 429.645 3.886 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 299879788 LFXZIOOPHHWIRB-JEWAVWJGSA-N 446.954 3.703 0 1 IHAF CCOC(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1 586985545 OEGLWZXXMJZZAX-KRWDZBQOSA-N 430.302 3.922 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCCCO3 587186260 TXTZPXXCMGFKDS-ZDUSSCGKSA-N 435.265 3.571 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358285 BUUDXDSBCLCGOL-GGAORHGYSA-N 426.465 3.830 0 1 IHAF CCOC(=O)[C@]1(c2cccc(Br)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426147 LRPHVYCGCZXKAI-ZUOKHONESA-N 435.245 3.803 0 1 IHAF Cc1cccc(-n2cnc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2)n1 587657303 UBGZQLOMZGMMOT-UHFFFAOYSA-N 443.413 3.919 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C(F)(F)C(=O)O)n2C)N1 587706267 PIYBIRQVGKVNJT-VVVCHXIZSA-N 431.252 3.901 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCN(C(=O)OCc3ccccc3)CC13CC3)NCC2 962926493 PHTLDQUOLPMJFC-SANMLTNESA-N 433.552 3.552 0 1 IHAF C[C@H](CO)[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963010638 GNJYFVCTMIUKFE-DEWVYBRMSA-N 426.900 3.817 0 1 IHAF O=C(NCCN1CCOCC1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772646451 AIKNFDZZUGZTII-UHFFFAOYSA-N 446.429 3.503 0 1 IHAF CCOC(=O)[C@@]1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccco3)c21 1857771499 KAYGSVKDJCBGOJ-SANMLTNESA-N 442.519 3.983 0 1 IHAF Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCN2CCCCC2)cc1 8684250 WWXXUMWRGBUFPX-UHFFFAOYSA-N 436.585 3.865 0 3 IHAF CC[C@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccccc2)C1=O 61959811 UOYYSFIJSXGJCF-OAQYLSRUSA-N 428.540 3.541 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4054565 NJOJMMKMAVBDLT-GJULWVSJSA-N 429.948 3.897 0 1 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1ccccc1I 26177035 FMLBWRCSJVXVCA-WSTOHFRZSA-N 427.238 3.712 0 1 IHAF COc1cc(CC(=O)NC[C@H](CCc2ccccc2)COC(=O)C(C)(C)C)ccc1O 26747235 IEUFVHSHRGODGI-FQEVSTJZSA-N 427.541 3.898 0 1 IHAF O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1 35969988 JKYZWCDVAWOHQP-UHFFFAOYSA-N 430.302 3.635 0 1 IHAF O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(OCCCN2CCOCC2)cc1 43024215 RBNFUUJQUFQTFR-UHFFFAOYSA-N 438.446 3.868 0 1 IHAF CCCc1ccc(C(=O)N2[C@H](c3nccs3)[C@@H](C(N)=O)C[C@@]2(CC(C)C)C(=O)O)cc1 45168123 JBAWXMHSBSNDCS-BSRJHKFKSA-N 443.569 3.654 0 1 IHAF Cc1cnc(NC2CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(C(F)(F)F)c2)c1 87612986 TUUNUSCSSOIZBW-GOSISDBHSA-N 445.445 3.837 0 1 IHAF COc1cc(C(=O)c2c(OC)cnn([C@@H](C)c3ccccc3)c2=O)ccc1-n1cnc(C)c1 95573573 VQJIBURSEDNDDM-KRWDZBQOSA-N 444.491 3.595 0 1 IHAF NC1=N[C@](c2cccc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)c2)(C(F)F)COC1 113658198 TUIVXRVANQYRAV-QGZVFWFLSA-N 448.779 3.854 0 1 IHAF Cn1cc(-c2cc(CS(C)(=O)=O)cnc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146313181 SLEBPXHWVIPWAU-UHFFFAOYSA-N 445.447 3.544 0 1 IHAF CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)[C@@H]4CCCCN4)CC3)ccc12 150243733 TVRNKHLXGWCGRZ-NRFANRHFSA-N 435.597 3.538 0 1 IHAF CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4ccc(Cl)cc4)oc23)[C@H](O)C1 218587234 GDIQYNLNVFYZFH-FCKNSPPLSA-N 427.884 3.808 0 1 IHAF COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)c(F)c1 221626015 KJNPBRCRARGFOY-UHFFFAOYSA-N 427.439 3.595 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nc[nH]c4c3)c2)c2cncnc21 221753445 JZWZUMTXRKQPSK-UHFFFAOYSA-N 439.479 3.696 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@H](O)C=C2[C@](C)(CC[C@@H](C)[C@]23C[C@H](c2ccoc2)OC3=O)[C@@]1(C)O 238768962 NQANRPPWFHFUBN-MPINMLMHSA-N 444.524 3.620 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](C)CN(C)C 299879730 LDRUZTNCTPOYFP-PDXHDDNESA-N 429.948 3.897 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@@H]3[C@H](O)[C@@]21C 503922122 ATJMZTVSABUEJR-ILGUMQOFSA-N 437.580 3.866 0 1 IHAF biogenic C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCC(C(=O)c5ccccc5)CC4)[C@@H]3[C@H](O)[C@]21C 503922124 ATJMZTVSABUEJR-IOXQRMCWSA-N 437.580 3.866 0 1 IHAF biogenic COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)c2c1 504744095 JBTDCYOHIYDLDZ-SHJFGDAYSA-N 438.568 3.834 0 1 IHAF biogenic C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(CCO)cc3[nH]2)C[C@@H](C)O1 586967805 FQLSKWWZVHUGHF-HZPDHXFCSA-N 449.580 3.947 0 1 IHAF O=C(Nc1nc(Cc2nc3cc(-n4cccn4)c(F)cc3[nH]2)cs1)c1cccc(O)c1 587020062 VIITZEXTHIWXHZ-UHFFFAOYSA-N 434.456 3.893 0 1 IHAF O=C(CSCc1nc2cc3c(cc2[nH]1)OCC(=O)N3)Nc1ccc(C(F)(F)F)cc1 587114193 QGGSIQHMJXTCJV-UHFFFAOYSA-N 436.415 3.785 0 1 IHAF O=C1C[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1Cc1ccccc1 587660642 ILGVTHJQVJXBAL-IBGZPJMESA-N 441.462 3.892 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccncc2)([C@H]2CCCN(C)C2=O)N1 587764009 BHHOPAKROAHAOL-ZQWRNJAYSA-N 432.337 3.629 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cn2cccnc2=O)(c2ccccc2)N1 587777056 YWRGKBYIQNPPNA-LHSJRXKWSA-N 428.305 3.623 0 1 IHAF COCCS(=O)(=O)c1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587851600 XGPNZXDWMJLWQK-BLVKFPJESA-N 442.350 3.632 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)s1 587854901 ULHYFFYZWQRJHD-YBTHPKLGSA-N 447.377 4.495 0 1 IHAF CN(C)CCN1C[C@H](C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21 914431275 DRMVDBATNZBNEB-NRFANRHFSA-N 439.987 3.853 0 1 IHAF O=C1NC2=C([C@H](c3ccccc3Cl)N1)[C@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962924484 SIXSKELSBAMDED-KPDCDPCYSA-N 441.890 3.765 0 1 IHAF CCOC(=O)C(=O)[C@H]1CCCC[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950089 DNYFFRRPTCBWRJ-VGOFRKELSA-N 439.474 3.875 0 1 IHAF COc1cc(OC)c([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1C(C)=O 962975836 NAMOTOCKMXGLAV-VFNWGFHPSA-N 439.842 3.700 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1ccccc1OCCCN1CCOCC1 963041900 ZPLSCCFOILYPOU-AREMUKBSSA-N 433.552 3.580 0 1 IHAF COc1cccc(/C=C/C(=O)N2CCC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)c1 1857577059 IEDPFSINYHPREC-LHBLNFFHSA-N 437.492 3.967 0 1 IHAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCC[C@H](C)C1)[C@@H](c1cccs1)N(C)C2=O 4760079 HYADHBUNLOWEPW-LVXYXVKQSA-N 428.554 3.934 0 1 IHAF COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3ccnnc3)CCCC2)C(=O)O)cc1 13445315 WMXZKRJQWPXQIC-QFIPXVFZSA-N 445.519 3.776 0 1 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1 25199795 FIUCEEBVXWHODJ-YLJYHZDGSA-N 425.554 3.893 0 1 IHAF biogenic Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nncc2c1-c1ccccc1F 36088320 SGQQJEBYGVTMRA-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF COc1ccc(-c2csc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)n2)cc1 40465767 GUXHGWLTAOJOHK-IBGZPJMESA-N 446.550 3.873 0 1 IHAF CCN(CC)CCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccccc12 53045177 PMOMAHUKCFRJPR-UHFFFAOYSA-N 433.604 3.879 0 1 IHAF CCCCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCCCC)ccc1-2 96938161 XJTYXGIWQMQYRT-UHFFFAOYSA-N 436.556 3.554 0 1 IHAF C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](O)(CO)CO2 118937108 LAJZFNUUUUJYJR-VIJRHVCASA-N 446.628 3.801 0 1 IHAF endogenous,in-man CN1CCC(=O)[C@@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 195381957 HXNCWXPBJHJBEB-XPCWZZLQSA-N 437.543 3.853 0 1 IHAF COc1cc(OC)cc(N(CCC(=O)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204167957 JIDWYSMCSIWSQL-UHFFFAOYSA-N 433.468 3.660 0 1 IHAF O=C(NC1CC1)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207104446 CNEQPZHHCPAVQX-SNVBAGLBSA-N 437.550 3.721 0 1 IHAF COC(=O)c1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2nc3ccccc3s2)cc1 299862023 MKKRGNXAARTQLV-KRWDZBQOSA-N 438.534 3.514 0 1 IHAF CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H]4C[C@]45C3=CC(=N)c3ccccc35)cc2c1 473135904 VRVAJUSXDHCQNV-QLXKLKPCSA-N 426.520 3.787 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2cc(Br)ncc2[nH]1 586952012 DHAAGCSCYYYCOB-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF Cc1ccc(-n2cnnc2SCc2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1Cl 586968538 TUCXBKDUGGMUAG-UHFFFAOYSA-N 435.918 3.644 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@@]3(C)Cc4ccc(F)cc4C(=O)O3)nc2c1 587172651 JCFYHZLDBJTLHV-LJQANCHMSA-N 433.233 3.879 0 1 IHAF Cc1c(Br)cnc2[nH]c(C3(NC(=O)OC(C)(C)C)CCC(O)CC3)nc12 587233801 DGXXPKHOXDVKKC-UHFFFAOYSA-N 425.327 3.684 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2([C@@H]1c1ccc(F)cc1)[C@@H]1[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]2[C@@H]5C2(OCCO2)[C@H]41 587357962 PDDXPVJTLJQHKI-LNRFANBHSA-N 446.474 3.760 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(Cl)[nH]c3ccc(S(=O)(=O)N(C)C)cc13)O2 587410401 SMHKTCGCLDGOLQ-QGZVFWFLSA-N 433.917 3.669 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597360 YVKBXKHTGMCBNX-SQJMNOBHSA-N 432.428 3.690 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744532 BQRJAQLMMPDBMJ-WAQFEYKTSA-N 427.358 3.982 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587763383 YHDQYHXKXGVJCU-LRTDBIEQSA-N 431.305 3.515 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](O)SCC(=O)O)N1 587848769 XULJCQNGKFDTBA-ZBJVWZGCSA-N 440.334 3.502 0 1 IHAF COC(=O)[C@H](n1cccc1[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)C(C)(C)C 962676242 YFBREUKIXUVVDW-SWYRRKHMSA-N 449.551 3.985 0 1 IHAF Cc1nn(CCC(=O)O)c(C)c1[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959877 QVMULHFFDRXZTL-HXUWFJFHSA-N 437.462 3.734 0 1 IHAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cccn3c(Br)cnc23)N1 962970394 GUVOSIHSDYYRQT-ABAIWWIYSA-N 442.647 3.717 0 1 IHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC(=O)N(C)C)c12 1772597740 IQXPACDNCUXMNC-UHFFFAOYSA-N 445.520 3.647 0 1 IHAF CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Cl)cc3Cl)c3ccccc23)CC1 1772631691 JGHUQTWJRCHSKF-UHFFFAOYSA-N 438.380 3.933 0 1 IHAF C[C@@H](NC(=O)CN1C(=O)c2ccccc2Sc2ncccc21)c1ccc2c(c1)OCCO2 9114948 YDIUBRYVOJBFNZ-OAHLLOKOSA-N 447.516 3.842 0 1 IHAF c1ccc(CCN2CCN(c3ncnc4c(-c5ncccn5)c5n(c34)CCCC5)CC2)cc1 13559646 XIKLXZWNLSQCAS-UHFFFAOYSA-N 439.567 3.589 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Br 26176861 VOXUDBQJZSFURY-UHFFFAOYSA-N 443.300 3.827 0 1 IHAF CC(C)n1cnc2c(Nc3ccc(-c4ccccc4)cc3)nc(N(CCO)CCO)nc21 26653602 GHVQYGTVRHBCLP-UHFFFAOYSA-N 432.528 3.609 0 1 IHAF OCc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 29047116 KRNRBOYZBFJMBH-XMMPIXPASA-N 437.446 3.682 0 1 IHAF CC(C)(C)C(=O)N[C@@H](CCN1C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2C1)c1ccccc1 58538110 WYYRTXMTDYLTLP-VXNXHJTFSA-N 433.596 3.984 0 1 IHAF CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C1=O 64503977 OMAQNCHXLTWMDV-JOCHJYFZSA-N 426.398 3.729 0 1 IHAF O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21 95572489 PVXMSPLLVGGXHP-KRWDZBQOSA-N 426.415 3.819 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874549 UXWFLCHGNOUGGB-UNCTUWKVSA-N 441.575 3.742 0 1 IHAF OC[C@@H]1[C@H](c2ccc(-c3ccccc3F)cc2)[C@H]2CN(Cc3cncnc3)CCCCN12 95877074 XNSBVUHLLQGYEX-TWJOJJKGSA-N 432.543 3.707 0 1 IHAF CN1c2ccc(-c3ccc(F)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)Cc2cccnc2)[C@@H]1CO 95877583 HAIXHKHOPKEIOP-CVJWPJSTSA-N 431.511 3.831 0 1 IHAF COc1ccc2c(c1)CC[C@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)n1 96168405 FNZBCPXUDIYPTM-JOCHJYFZSA-N 446.473 3.745 0 1 IHAF CC[C@H](NC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2)c1cnccn1 143828340 VNZFUDHUSAVAGG-UXHICEINSA-N 447.539 3.571 0 1 IHAF COc1ccccc1[C@@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696525 WINOGBIGQXJWOP-VQTJNVASSA-N 435.505 3.712 0 1 IHAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 226101853 QCIXJXCZOHQOBC-XHBSWPGZSA-N 429.864 3.664 0 1 IHAF Cc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1 230561948 LOPOCRKZBKUVLV-UHFFFAOYSA-N 444.579 3.743 0 1 IHAF C[C@H]([C@@H]1CC[C@@H](C)C(=O)O1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 255242004 NABBJVJIYSVUML-KPNGESCWSA-N 448.644 3.926 0 1 IHAF O=S(=O)(Cc1ccccc1-c1nc2nc(Br)c[nH]c-2n1)c1ccccc1 586921100 CHMLTZIBNYUHQQ-UHFFFAOYSA-N 429.299 3.708 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)cc1 586946260 IFGBXILXPQUPPD-LBPRGKRZSA-N 443.422 3.845 0 1 IHAF Cc1ccc(-n2cnnc2SCc2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1Cl 586968531 SSSKRXCBMFJOOY-UHFFFAOYSA-N 433.946 3.801 0 1 IHAF CCOC(=O)[C@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)[C@@H]1CCS(=O)(=O)C1 587209718 SQTHFZRBMLBPJM-SZNDQCEHSA-N 435.501 3.528 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2cccc(Cl)c2)N=C1C(=O)O 587459352 CRRRNGRBDNPSJY-QFIPXVFZSA-N 442.855 3.580 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(N2CCCCC2)cc1)C(O)O 587584856 BIAXTKULMWEILJ-BKMJKUGQSA-N 447.487 3.550 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846422 DNIVAJHCOWXBSJ-HXPMCKFVSA-N 442.350 3.632 0 1 IHAF O=C(/C=C/c1cnccc1-c1cnn(C(F)F)c1)Nc1ccc(CN2CCOCC2)cc1 1772638449 OZZYAWZFNLQDDK-ZZXKWVIFSA-N 439.466 3.824 0 1 IHAF Cc1cc(C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)n(Cc2csc(N3CCCCC3)n2)c1 1857592544 ZNMNGWCHCRJTNV-QAQDUYKDSA-N 430.574 3.665 0 1 IHAF Cc1cc(=Nc2nccc(-c3sc(C4CCNCC4)nc3CN3CCCCC3)n2)cc[nH]1 1857608039 FFQXXDGMZJDELM-UHFFFAOYSA-N 449.628 3.922 0 1 IHAF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 2356302511 XHJYYSLYIQQMBC-RBZQAINGSA-N 438.616 3.744 0 1 IHAF CC(=O)O[C@@H]1C[C@H](CC=C[C@@H]2CC=CC(=O)O2)O[C@@H](C=Cc2ccccc2)[C@@H]1OC(C)=O 2356337765 BZDVLYSISKBBJQ-JAWPICGBSA-N 440.492 3.539 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356448015 MOZIKWXTNVWDAB-QZNDDWMKSA-N 447.616 3.802 0 1 IHAF COC(=O)[C@H](C)Oc1cc(C)ccc1COc1ccc(-n2nc(C)n(C(F)F)c2=O)cc1 8448282 ZJGSKNDTBDEOBV-AWEZNQCLSA-N 447.438 3.565 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NC[C@@H](O)CC 4152411 YYGFOQOHKFONBZ-JBYOLUDKSA-N 434.895 3.857 0 1 IHAF COc1cc2c(c3c1C[C@]1(O3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]31C)CN(CCO)C2=O 14851531 UNHIKAJHDZXSBW-UANXGKRVSA-N 443.584 3.550 0 1 IHAF biogenic O=C(N[C@@H]1CN(Cc2ccccn2)CCC[C@H]1O)c1ccc(OCc2ccc(F)cc2)cc1 15672018 OURQTBKNMFECMY-JWQCQUIFSA-N 449.526 3.555 0 1 IHAF biogenic C[C@@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccc5)CC4)cc3n21 27524398 PHZYBBALVYJRIB-ZDUSSCGKSA-N 425.485 3.790 0 1 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1cc(OC)ccc1OC 27558039 AAAKBEWYWAMEEW-LJQANCHMSA-N 433.545 3.566 0 1 IHAF C[C@H]1CN(CCC(=O)N[C@@H](CC2CCCCC2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 29126547 DSBWZVBDMGPVLK-KDSXSNECSA-N 430.589 3.922 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccccc3Br)c2=O)c1 43080087 NRXPTVNCTRTCGC-UHFFFAOYSA-N 442.313 3.552 0 1 IHAF CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2Br)C1=O 49115591 LBLTUIPDXNIWQO-RXVVDRJESA-N 438.325 3.635 0 1 IHAF Cc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73313947 FRGRMZRHUBDUDQ-SFHVURJKSA-N 446.555 3.899 0 1 IHAF COc1cc2nc(NCCCn3ccnc3)nc(NCCCOC(C)C)c2cc1OC 82129448 BTGNWXWFNLYKIK-UHFFFAOYSA-N 428.537 3.573 0 1 IHAF COCCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(F)cc1 82139391 TVSYUXHBUGBNFJ-UHFFFAOYSA-N 438.503 3.712 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CCN(Cc2cc(F)ccc2F)CC1 95867484 MMMDBRZAUZWGES-OAQYLSRUSA-N 441.522 3.636 0 1 IHAF Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)[C@@H]1CC[C@H](C2)N1CCO 96175299 AGWMWURSZACDEW-ZHRRBRCNSA-N 435.549 3.546 0 1 IHAF C/C=C/C(=O)Oc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 96922535 VQXBSDLWODKBJW-OBNUAKFSSA-N 440.492 3.768 0 1 IHAF C[C@H]1C[C@@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 143598181 XTWKGZGHOUXMKG-QWHCGFSZSA-N 429.496 3.909 0 1 IHAF C[C@@H](Oc1cc(-c2ccc(OC3CCOCC3)nc2)cc2ncccc12)[C@H]1CNC(=O)C1 147826927 ZPOXLBBXHIUCLB-VQIMIIECSA-N 433.508 3.758 0 1 IHAF COC[C@@H](C)N1C(=O)[C@@]2(N=C1N)c1cc(CCC3CC3)ccc1CC21CCC(OC)CC1 201209869 MVNFTSJOKCJMGW-JVKUYEIASA-N 439.600 3.548 0 1 IHAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@H](C)O[C@H]3c2ccc(Cl)o2)c1 209512114 OZIRLIITHWTWGN-ZSEKCTLFSA-N 439.899 3.769 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(CO)cc3[nH]2)c1 586929862 BPWCQAJBLLYYIC-UHFFFAOYSA-N 442.585 3.743 0 1 IHAF C[C@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582218 KREFBJSISNBTTM-RCZVLFRGSA-N 427.412 3.699 0 1 IHAF NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(F)cc3)n2)cc1 653827897 DRGYSZXRUDJHLX-UHFFFAOYSA-N 433.468 3.869 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356289691 XWAHUPBCOYOOPS-ZEVJAHDQSA-N 435.568 3.769 0 1 IHAF COC(=O)CCC(=O)[C@]12C(=O)N[C@H](CC(C)C)[C@@H]1[C@@H](C)C(C)=C[C@H]2C=C(C)CCC(=O)O 2356326345 WXMBEWOWWVNEJV-OWDHKKECSA-N 447.572 3.679 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc3C2)cc1 2356862305 UZAATMFHVCUSTL-NOOIUNMQSA-N 446.595 3.779 0 1 IHAF CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)Nc1ccc(Br)cc1F 61922172 CPZZJMUCPSDOLB-UHFFFAOYSA-N 431.265 3.836 0 3 IHAF COc1ccc(NC(=O)[C@@H]2C(c3ccc4c(c3)OCO4)=Nc3ccccc3N2C(C)=O)cc1 103118959 JJUSXWRRBZLTTC-DEOSSOPVSA-N 443.459 3.919 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccsc1 4055762 OCDYEJNSWZOFFJ-QUCCMNQESA-N 431.945 3.622 0 1 IHAF COc1cc([C@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@H]2CO)ccc1O 14693286 HXOWEAJUXAZVTN-XUZZJYLKSA-N 448.427 3.753 0 1 IHAF biogenic O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nc3ccccc3s2)CC1 27199015 LIMSWAKIMHSXNK-UHFFFAOYSA-N 440.613 3.908 0 1 IHAF Cc1nc(N(C(=O)Cc2ccc(-c3ccccc3)cc2)C2CC2)sc1S(N)(=O)=O 34578119 ZONNYLPARVFBKM-UHFFFAOYSA-N 427.551 3.504 0 1 IHAF CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40862231 DHCXGXAMIJPTKP-AWEZNQCLSA-N 444.479 3.644 0 1 IHAF COc1ccc(-c2nc3sc(C(F)(F)F)nn3c2/C=C2\SC(=O)NC2=O)cc1 73315081 FXDZVPAMVHDDBC-POHAHGRESA-N 426.401 3.809 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)/C=C/c2ccccc2OCC)C1 82220000 DMVDSRKPLMQKTB-DDVDASKDSA-N 448.629 3.754 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1F)CC31CN(CC2CC2)C1 95867902 JMZBJDDNBVRKTA-HSZRJFAPSA-N 435.543 3.828 0 1 IHAF C#Cc1cc(Nc2ncnc3cc(O)c(OCCCCCCC(=O)NO)cc23)ccc1O 143265683 RLPKSDXSIBZELH-UHFFFAOYSA-N 436.468 3.601 0 1 IHAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)cc2F)cn1 473219271 SWQDGDPDJGPZLZ-DKICVRJWSA-N 438.528 3.999 0 1 IHAF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c2)cc1 586930815 HQQNNDDHWRHATQ-UHFFFAOYSA-N 433.493 3.945 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cc(CN3CCOCC3)cc(OC)c1O)CC2=O 587473643 AUSKOWFFCZMUBG-NRFANRHFSA-N 427.497 3.598 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587556403 OISJWCFVKPOOHE-UTKZUKDTSA-N 439.326 3.523 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2ccccn2)N[C@H](C)Cc2ccc(F)c(Br)c21 587774217 UELDBVPNPBTSPV-MPBGBICISA-N 435.293 3.549 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587833030 DTNZLHZUIVRYQS-YBTHPKLGSA-N 436.277 3.658 0 1 IHAF COc1cc(OC[C@H]2[C@H](O)C[C@@H]3O[C@@H](c4nc(C(=O)O)cs4)CC[C@@H]32)ccc1Cl 653700687 BVZWHZAYDDHJBI-NKMGPIEYSA-N 439.917 3.799 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@@]1(C[C@@H]3CC[C@H](C1)N3C(=O)OCc1ccccc1)NCC2 962919570 BLNABSJGCFJHBD-MOOYMSSBSA-N 433.552 3.693 0 1 IHAF CC(C)CCc1c(Oc2cccc(Cl)c2)cnc2c1c(=O)n(CCCO)c(=O)n2C 1857600145 SLTKSBFJIQULGY-UHFFFAOYSA-N 431.920 3.512 0 1 IHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)cc1 2356866361 WFCAAMIWEFQOOG-ZFGGDYGUSA-N 449.668 3.812 0 1 IHAF O=C(NCCC1=CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 5035665 AOULUDBWBQBNHI-HXUWFJFHSA-N 427.570 3.642 0 3 IHAF Cc1cc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)c(C)cc1Cl 3940345 BIQZWHBNCLKOFX-UHFFFAOYSA-N 430.961 3.715 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4208552 UEVKLXWMXDDIGG-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CN(C(C)C)C(C)C 13555953 SRFHYDJFFURQPU-HSZRJFAPSA-N 435.568 3.658 0 1 IHAF O=C1C[C@H](c2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 28525574 KRKQZVWWDLJDAN-LJQANCHMSA-N 427.435 3.700 0 1 IHAF Cc1cc(COc2ccc(/C=C/CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 28892516 MHMXZGVHZDNEMP-AATRIKPKSA-N 429.476 3.898 0 1 IHAF CCCCCCO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 40862334 OLPAUBHHWFZFDN-UYWPOZDSSA-N 427.585 3.922 0 1 IHAF COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3c[nH]c4ccccc34)c2)c1 43017405 OHKHJUCMNWFOEB-UHFFFAOYSA-N 436.424 3.757 0 1 IHAF biogenic CN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(Cl)c3Cl)c2)CC1 71280459 OGIILLWLOIAZBJ-UHFFFAOYSA-N 438.380 3.933 0 1 IHAF CN(c1cc2ncc(=O)[nH]c2cc1N1CC(=O)N(c2ccccc2)C1=S)C1CCCCC1 72106523 XAKNPBSNNWOEEA-UHFFFAOYSA-N 447.564 3.830 0 1 IHAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2Cl)CC1 95584054 ZMAZSKAOOSMIMW-UHFFFAOYSA-N 444.019 3.707 0 1 IHAF O=c1c(-c2nnc(Cc3ccccc3)o2)cn(C2CC2)c2cc(N3CCNCC3)c(F)cc12 103288685 IMYMXZQVZSKJPW-UHFFFAOYSA-N 445.498 3.526 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 253650586 FDJWOIWYNAKTKU-JTHBVZDNSA-N 428.916 3.936 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CN(c3ccc(OC[C@H]4CC4(F)F)cn3)C[C@H]2F)cc1 261149453 OPJFOQZOUAXGGJ-VBYRIGCOSA-N 449.473 3.918 0 1 IHAF COc1ccc(-c2cnc3snc(NC(=O)C4CCN(C(C)=O)CC4)c3c2)cc1OC 299818943 BIGSGYCHKKCJMK-UHFFFAOYSA-N 440.525 3.573 0 1 IHAF O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cn2ccccc2n1 299825975 NOUYXTFEXJHBRE-UHFFFAOYSA-N 446.382 3.973 0 1 IHAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(N)c(N)cc5[nH]4)[nH]c23)cc1 586952767 HLYJDJQXNFVALH-UHFFFAOYSA-N 448.508 3.685 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(N)ccnc2[nH]1 587222122 YFSZCJVMAJBFPL-INIZCTEOSA-N 425.489 3.630 0 1 IHAF CCn1cc([C@@]2(CC(=O)C(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587721398 PVKNNBIAKNQCAG-MLCYQJTMSA-N 430.268 3.807 0 1 IHAF COc1cc(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)cc(OC)c1OC 587867673 MEQIKNOXVRRZGG-UHFFFAOYSA-N 437.374 3.687 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cc3ccccc3o2)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962572676 QCUKRIHEIIZDPB-MQNRADLISA-N 437.492 3.702 0 1 IHAF CC1=C[C@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cccc(F)c2N1CC(=O)O 962760092 CXGIPWHNUQVCLZ-DYESRHJHSA-N 434.389 3.523 0 1 IHAF Cc1ccc(S(=O)(=O)c2ccccc2[C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962935436 ZKXDUCBYQDQGNY-AREMUKBSSA-N 448.588 3.939 0 1 IHAF Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccccc5Cl)ncnc43)C2)n1 1772579506 XBCNJWVRWOOMCV-CALCHBBNSA-N 447.930 3.929 0 1 IHAF COc1cc(CCC(=O)CC(=O)CCC[C@@H](C)NC(=N)NC2CCCCC2)ccc1O 2356364384 XAYZQSAOHULPHK-QGZVFWFLSA-N 431.577 3.867 0 1 IHAF COc1cc2c(cc1OC)[C@](O)(C(=O)c1ccc3c(c1OC)C=CC(C)(C)O3)CCO2 2356542356 ZBBONRPQJAKJAQ-DEOSSOPVSA-N 426.465 3.750 0 1 IHAF CN1C[C@H](NC(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 2356841849 MIOUWHYATIGCMD-AEFFLSMTSA-N 446.429 3.739 0 1 IHAF COc1ccc2cc([C@H](C)C(=O)OCc3cn(CC(=O)c4ccc(O)cc4)nn3)ccc2c1 61931015 RBBCDZIRIDAAOM-INIZCTEOSA-N 445.475 3.875 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@H]1C(=O)NCCCN1CCCC1 4152219 YJSFHIPKLAWQFP-UNMCSNQZSA-N 427.570 3.841 0 1 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4296955 HUGBYUOZHOTMBK-ZFGLAFRWSA-N 445.947 3.515 0 1 IHAF O=C(NCCCc1ccncc1)[C@H]1CC12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2 11789146 PRVQPTZBSYVJRI-HXUWFJFHSA-N 434.515 3.693 0 1 IHAF Cc1nccn1-c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1 13474068 FPJQFZBVRKRMTC-UHFFFAOYSA-N 445.435 3.848 0 1 IHAF COc1cc(OC)nc(O[C@@H](C(=O)O)C(OC)(c2cccc(C)c2)c2cccc(C)c2)n1 13756039 ZPGGGSYEPLVKGB-NRFANRHFSA-N 438.480 3.533 0 1 IHAF Cc1cc(Cl)cc(CCCOc2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O 13824692 HOJUELIUZSUFTD-MOPGFXCFSA-N 440.895 3.765 0 1 IHAF COC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1 14955152 MFECYDRNZFGTFU-UHFFFAOYSA-N 430.232 3.518 0 1 IHAF O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O 49036185 SEVZMDZOXGHKNY-UHFFFAOYSA-N 436.807 3.797 0 1 IHAF CC(C)c1cc(CNCCN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)on1 73258598 RYXZIJAIELRSGS-UHFFFAOYSA-N 425.360 3.652 0 1 IHAF CC(C)CNc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)C[C@@H](C(C)C)N2 82206585 PVNZEQVVRQRKSQ-INIZCTEOSA-N 425.360 3.883 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CCN(C)CC1 95796165 IGFVCTVMGLHDPQ-QHCPKHFHSA-N 437.559 3.839 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)c3ccccn3)C23CN(CCC(F)(F)F)C3)cc1 95796469 CJVCPBULMXGFOT-DRWAEJGPSA-N 445.485 3.722 0 1 IHAF Cc1ccc2c(c1)c(O)c(C1=NS(=O)(=O)c3ccccc3N1)c(=O)n2CCC(C)C 101035255 PLCOPSHWDAKIJP-UHFFFAOYSA-N 425.510 3.623 0 1 IHAF CN1CCN(CCCNc2ccc3oc(-c4cc5ccccc5cn4)c/c(=N\O)c3c2)CC1 117435883 KPKREMSWWAZPLF-BYNJWEBRSA-N 443.551 3.987 0 1 IHAF O=C(Nc1ccc(C(F)(F)F)cc1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141055377 WZUJOKJDFAUQGT-QGZVFWFLSA-N 425.382 3.586 0 1 IHAF CC(C)Oc1ccc(S(=O)(=O)N2CCC(n3cc(OC=O)c4ccccc43)CC2)cc1 169699814 MQZBDCQBILZADY-UHFFFAOYSA-N 442.537 3.990 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(C(F)(F)F)cccc3[nH]2)cc1 586946285 IWJSXLAJPBRYHW-CYBMUJFWSA-N 425.432 3.706 0 1 IHAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)CC)cc2[nH]1)C(F)(F)F 587093623 WHMDVYXCLMUWNX-SFHVURJKSA-N 427.448 3.520 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCOC[C@@H]1[C@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587439036 SQWCTKLGEUTXGA-UTBIRPSLSA-N 429.513 3.617 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cccc3nc(O)n(c13)CC[C@H]2N=O 587776803 DPEZXORZHRQTIL-RRHAMDBCSA-N 445.292 3.960 0 1 IHAF CCN1CC[C@]2(c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)[C@H](C(=O)OC)C1 961782867 ZYHFMBYXNVBFLM-CPJSRVTESA-N 443.588 3.548 0 1 IHAF COc1cc([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)c(Cl)cc1OCC(=O)O 962636405 SEMNGRXQIWHRJV-LAJNKCICSA-N 435.904 3.795 0 1 IHAF NC[C@]1(c2ccc(F)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419552 UDUPIZMRZNIHOW-NVQXNPDNSA-N 443.478 3.661 0 1 IHAF C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(OC)cc(OC)c4s3)c3c(N)ncnc32)C1 1857604223 XJYAEHFIXFRYPU-AWEZNQCLSA-N 449.536 3.872 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@]45CCCNC5)cc3)sc2n1 1857741866 FGHFEFCYVUDVPH-VWLOTQADSA-N 449.624 3.882 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC=C(C)CC2)[C@@H](OC(C)=O)[C@@H]1O 2356333431 RKOJSIKGEAYBDC-HJCUURJJSA-N 426.550 3.523 0 1 IHAF C[C@H](CCCCC=CC(=O)O)O[C@@H]1O[C@H](C)[C@H](OC(=O)c2c[nH]c3ccccc23)C[C@H]1O 2356345205 MHHAGCKXSLPDOU-XQKXNWCXSA-N 445.512 3.795 0 1 IHAF CC(=O)CN1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O 2356401123 UDHWNQLFPSBGMZ-MWRXADTKSA-N 441.568 3.844 0 1 IHAF CC(=O)O[C@H]1C[C@@H](C)[C@@]2(C)C[C@@]3(c4ccoc4)OC[C@]14[C@@]1(C)C[C@H]1[C@H](OC(C)=O)C[C@@]24O3 2356501738 LSJYCAIKQIVBMC-OIRMQUEISA-N 444.524 3.948 0 1 IHAF CC(C)=C[C@@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C5=C(CC[C@H]23)C(=O)N(CCO)[C@@H]5C[C@]4(C)O)O1 2356858430 SZYPGFSMEGVGPW-GBVBVMJTSA-N 443.628 3.987 0 1 IHAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491923 WNYKBCYFBJIEEQ-HXUWFJFHSA-N 425.529 3.636 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)N1CCOCC1 4215578 CPLBKQHKUVOOKG-UXHICEINSA-N 434.533 3.585 0 1 IHAF Cc1c(C(=O)N2CCCC2)oc2c1-c1nn(CC(=O)N[C@H](C)c3ccccc3)cc1CC2 8588889 PFGVYLMDPGSHEK-QGZVFWFLSA-N 432.524 3.664 0 1 IHAF COc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 9616291 ZCCXEJFRGVLQEM-UHFFFAOYSA-N 434.879 3.756 0 1 IHAF Cc1ccc2[nH]c(=O)n(C3CCN(C(=O)OCc4cc5c(cc4Cl)OCO5)CC3)c2c1 13864294 AVZYITTXCBCGLR-UHFFFAOYSA-N 443.887 3.994 0 1 IHAF CCN(CC)CC[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29408084 BFECXTOKFYXZDH-IBGZPJMESA-N 435.572 3.898 0 1 IHAF COc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 29562668 VTJWLHFZGLMJOJ-LADVCJOISA-N 445.559 3.622 0 1 IHAF CCc1nc(N)nc(NC2CC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349128 CQLONWSTSZOCKY-UHFFFAOYSA-N 437.569 3.878 0 1 IHAF COc1ccccc1Cn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1ccncc1 43025224 FXRKUTVCFQIOQW-UHFFFAOYSA-N 437.569 3.748 0 1 IHAF CC(=O)Nc1cccc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)c1 45338259 HAOMHNAUBMJGJC-UHFFFAOYSA-N 431.423 3.908 0 1 IHAF CC(=O)N1CCN(C(=O)c2cnc(NCC3CCCCC3)nc2-c2ccccc2F)CC1 82152067 PDAWILLDXCYRFG-UHFFFAOYSA-N 439.535 3.579 0 1 IHAF Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2Cl)c2cc(F)ccc21 95560809 WTFJZFHQYUXKOE-MRXNPFEDSA-N 439.922 3.657 0 1 IHAF COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(OC(=O)C3CC3)c(OC)c2)cc1OC 96922277 JNQKFYOWWRQGBW-RBUKOAKNSA-N 440.492 3.602 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H]1CCc2ccccc21 299878475 JDKBKVMSCUGAAY-IFASDIBZSA-N 448.563 3.951 0 1 IHAF O=C(CCc1nc2c(I)cnc(Cl)c2[nH]1)Nc1cccc(F)c1 587163358 PUQXOJFVKSSHQP-UHFFFAOYSA-N 444.635 3.926 0 1 IHAF O=C(c1ccccc1N=c1cc[nH]cc1)N1CC[C@@H](n2cc(-c3ccc(F)cc3)nn2)C1 1772652137 UPHPNKJSTKQWFR-HXUWFJFHSA-N 428.471 3.732 0 1 IHAF Cc1nc2ccccc2c(=O)n1-c1cccc(OCc2cn(-c3ccc(O)cc3)nn2)c1 1857773791 XJXIFILRKFGCHQ-UHFFFAOYSA-N 425.448 3.559 0 1 IHAF CC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@@H]2[C@@H]1C 2356313497 BZEFESROWBFQRN-NLIBXOABSA-N 435.008 3.920 0 1 IHAF COc1ccccc1C[C@]1(C)C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21 61907193 ZCDIBZMFUYDSCG-QHCPKHFHSA-N 428.554 3.759 0 3 IHAF O=C(NCCOc1ccccc1)c1ccc2c(c1)S(=O)(=O)c1cc(Cl)ccc1C2=O 61948835 SHHGPZOXWGJMRE-UHFFFAOYSA-N 441.892 3.526 0 3 IHAF COc1ccccc1[C@H]1[C@@H](C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1 1899562 RPUOCZABOHWAHC-SFTDATJTSA-N 430.416 3.894 0 1 IHAF COc1cc2c(cc1OC)[C@H]1C(=O)c3c(OC)cc4c(c3O[C@@H]1CO2)CCC(C)(C)O4 3197719 CVQCSURDIPGMJV-WOJBJXKFSA-N 426.465 3.936 0 1 IHAF biogenic,in-vitro O=C(Cc1cc2ccccc2[nH]1)N[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 3614629 QGYFQKVCSHWDII-XMMPIXPASA-N 427.460 3.935 0 1 IHAF O=C(NCCOCCO)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cccc2ccccc12 4055169 XQWSPJGXWBUZAC-GMAHTHKFSA-N 438.911 3.710 0 1 IHAF CN(CC1OCCO1)[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2N[C@H]1c1ccccc1 40533123 GVJLGLPJXYJFIH-BKMJKUGQSA-N 446.503 3.800 0 1 IHAF CC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CCNCC4)c3)c2)c1 40972288 PQNPJCMCZTZRMH-UHFFFAOYSA-N 427.548 3.891 0 1 IHAF C[C@@H](CCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 45371278 QSBMDWLJXJISML-IBGZPJMESA-N 441.572 3.858 0 1 IHAF COc1cccc(OC)c1-c1cnnc(NCc2nc3ccc(NC(C)=O)cc3s2)n1 95580867 AVXSHMKJWSJWTE-UHFFFAOYSA-N 436.497 3.736 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCCC1(F)F 148282849 QXCRPUQZLUEKII-IIBYNOLFSA-N 436.524 3.995 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)(C)C)[C@H]2c2ccccc2OCCO)cc1 169695000 SUFJDWJGTMFJTQ-VQTJNVASSA-N 441.549 3.668 0 1 IHAF C[C@]1(C(=O)N(CCCC(=O)O)c2ccccn2)CCN1C(=O)c1csc2ccccc12 204927280 IGHPMGNQKGIERL-HSZRJFAPSA-N 437.521 3.799 0 1 IHAF C[C@@]1(C(=O)N(CCCC(=O)O)c2ccccn2)CCN1C(=O)c1csc2ccccc12 204927303 IGHPMGNQKGIERL-QHCPKHFHSA-N 437.521 3.799 0 1 IHAF CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3occc3c2)CC1 204960427 SJYBXNZEZOFQAO-UHFFFAOYSA-N 426.538 3.882 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@H](O)C(C)(C)[C@H]2[C@@H]3[C@@H](C)CC(=O)[C@H]2[C@]13C 238755802 AXRHKMGTIFLTJG-YEOSDJNLSA-N 434.573 3.700 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3c(S)nc(S)nc3[nH]2)cc1 586949897 FTHHAZYMXQEGRB-UHFFFAOYSA-N 429.552 3.707 0 1 IHAF Cc1cc(-c2nc3nc(Br)ccc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587125800 RLAVBMWHTSQJMM-UHFFFAOYSA-N 435.225 3.957 0 1 IHAF CN1N=C(C(=O)O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587335604 HTEQEOJPTMDKIH-RDPSFJRHSA-N 432.407 3.676 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339656 QUUTXFDXRKUSIT-RCZVLFRGSA-N 449.434 3.703 0 1 IHAF COc1cc2c3c(c1)O[C@](C)(c1nc(Br)cnc1Br)[C@@H](C2)C3=O 587418060 RKWYQMVZCLHIJE-FVMDXXJSSA-N 440.091 3.673 0 1 IHAF COc1ccccc1NC(=O)[C@H](N=O)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587577810 LXWBCJTVPVDVCI-NGYIFUPDSA-N 448.431 3.895 0 1 IHAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1cc(C(F)(F)F)nc2ncnn12 587658322 LGAUGGDCNLJNGL-UHFFFAOYSA-N 426.333 3.648 0 1 IHAF COC(=O)C1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(F)ccc2O1 587736545 WIBCUQFOSSWXJG-CFMSYZGJSA-N 436.252 3.954 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)NC2CCCC2)cn1 587871633 AQIVWHKWDBTNKV-UHFFFAOYSA-N 430.505 3.693 0 1 IHAF Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2F)c2c(N)c(C(N)=O)sc2n1 1857544015 VNYBWEASGXHCCA-UHFFFAOYSA-N 430.505 3.628 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)C1=CC2=N[C@H](c3ccccc3)C[C@H](C(F)(F)F)N2N1 104030439 HRTKZXOGVVYQQI-KBXCAEBGSA-N 430.386 3.532 0 3 IHAF CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(F)c(F)c2)C[C@H]1C 2459386 AYHDZSOSNJYSAN-SECBINFHSA-N 445.285 3.826 0 1 IHAF O=C(NC(=O)c1ccc(F)cc1Cl)Nc1ccc(-c2nnn[nH]2)cc1OC(F)(F)F 3937848 GXGPXHLFRSSJDZ-UHFFFAOYSA-N 444.732 3.520 0 1 IHAF COc1cc2c(cc1OCCCNC(=O)c1cc3ccccc3[nH]1)N=C[C@@H]1CCCN1C2=O 6004466 BKVDSHOSVMYYSK-KRWDZBQOSA-N 446.507 3.696 0 1 IHAF COc1cc(Nc2nc(-c3ccccc3)nc(N3CCOCC3)n2)ccc1-c1cnco1 12354291 VPINGRSDCMEKHV-UHFFFAOYSA-N 430.468 3.782 0 1 IHAF CC(C)C[C@H](C(=O)NCc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957886 BTAGMGMDLICHIS-NLFFAJNJSA-N 448.523 3.528 0 1 IHAF biogenic COc1ccc(S(=O)(=O)n2c3c(c4cc(OC)ccc42)[C@H](CN(C)C)CCC3)cc1 28105377 WIZPZSPDDVRVEJ-INIZCTEOSA-N 428.554 3.877 0 1 IHAF C/C=C/CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)OC 28769882 WIPQYHNDILMGTM-MAXJFLJGSA-N 425.310 3.977 0 1 IHAF O=C(CCN1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12 49783875 SJTYFVUMCWQRRK-UHFFFAOYSA-N 441.535 3.915 0 1 IHAF in-vivo Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](N)C(c2ccccc2)c2ccccc2)c1 84597553 HIKMLZGDNIUJMD-RSXGOPAZSA-N 441.575 3.762 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261147 ARGQHYFUQIQHEO-PKTZIBPZSA-N 449.016 3.648 0 1 IHAF O=C(c1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2Cc1ccc(Cl)cc1 95667078 KLVVDZRBRPBMRO-DHIUTWEWSA-N 433.939 3.590 0 1 IHAF CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCc1ccccc1 101119442 FTYRQZBZISFULX-VHFRWLAGSA-N 431.580 3.506 0 1 IHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H]2CC[C@H](C2)C1 169699399 POIDEUIQVZGCJM-TXEJJXNPSA-N 444.511 3.893 0 1 IHAF O=C(NC[C@H](c1ccc(C(F)(F)F)nc1)N1CCOCC1)c1c(F)cccc1Cl 207613688 VTNKROUFMPOZKO-OAHLLOKOSA-N 431.817 3.696 0 1 IHAF O=C(CN(Cc1ccccn1)Cc1ccccn1)NCc1csc(-c2cccs2)n1 230558934 LNXNZJKZGXLQTQ-UHFFFAOYSA-N 435.578 3.980 0 1 IHAF NS(=O)(=O)c1ccc(N2N=C3c4ccccc4OC[C@H]3[C@H]2c2ccc(Cl)cc2)cc1 299856027 BNQPICHOIGSHMZ-DENIHFKCSA-N 439.924 3.962 0 1 IHAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 299883473 RKCZPRKMPFBBLP-UZKOGDIHSA-N 429.605 3.662 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)CC2)c(C)c1 504807302 SVKLPRDZURGQKV-MNLSEUQGSA-N 438.612 3.710 0 1 IHAF biogenic C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)cc2N1 587123501 IVVLRHWTBKFAJD-GXFFZTMASA-N 444.421 3.793 0 1 IHAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(F)c1 587145150 JOMREDGAIUUHAO-UHFFFAOYSA-N 425.441 3.690 0 1 IHAF CC[C@H](C)n1ncc(I)c1-c1nc2nc(C(F)(F)F)ncc2[nH]1 587181525 UEKZTIYOCOJNLF-LURJTMIESA-N 436.179 3.811 0 1 IHAF Cc1c(NC(N)=O)cccc1-c1nc2c(I)cnc(Cl)c2[nH]1 587240205 RGULRFMKDIFJLE-UHFFFAOYSA-N 427.633 3.682 0 1 IHAF CS(=O)(=O)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329017 BSPVFTMBRYXALN-GMAHTHKFSA-N 444.455 3.969 0 1 IHAF CCOC(=O)C[C@]1(CN2CCCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345577 QCFWVWGSAHCWAL-ISKFKSNPSA-N 427.472 3.678 0 1 IHAF CS(=O)(=O)C[C@@]1(c2c[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608466 QVPSJQIBJFSGRQ-QPPBQGQZSA-N 449.484 3.775 0 1 IHAF O=C(Cn1cc(Br)cn1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656876 KIKKCWFVTZVQMI-UHFFFAOYSA-N 427.233 3.502 0 1 IHAF CCOc1ccc(-c2nn(-c3cc(C(=O)O)ccn3)c(=O)c3ccccc23)cc1OCC 587668618 DRGWMQFTSNEWHW-UHFFFAOYSA-N 431.448 3.943 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587774449 NTHQPTIKMIFEBP-KHIZAZIESA-N 429.330 3.799 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797574 MIVJJDRPLWVKEX-FKIZINRSSA-N 444.341 3.716 0 1 IHAF CCN1CCC[C@@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 618006339 RIPGXLYVQOWDBY-XYHYBEPMSA-N 444.579 3.689 0 1 IHAF CC(=O)c1c(C(F)(F)F)[n+](=O)c2cc(N3CCCCC3)c(N3CCCCC3)cc2n1O 653687992 JJXDFGYSFXUWIV-UHFFFAOYSA-N 439.458 3.995 0 1 IHAF COc1cc2c(cc1OC)[C@@]1(CCc3ccc(CO)cc31)N(C(=O)c1ccccc1N)CC2 963156135 OIHYEHWKFXAPMQ-MHZLTWQESA-N 444.531 3.667 0 1 IHAF COc1cc([C@]2(C)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)ccn1 963162723 YOYVSBOXDLRWAG-RUZDIDTESA-N 433.508 3.652 0 1 IHAF COCCn1cc(N=c2nc3sccc3c(Nc3ccccc3P(C)(C)=O)[nH]2)cn1 1857577062 KRDMYBMBLAAYGH-UHFFFAOYSA-N 442.485 3.691 0 1 IHAF CCn1cc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1 1857639771 LQRLWWAVCUCERB-UHFFFAOYSA-N 433.468 3.837 0 1 IHAF CC[C@H]1c2cc(C=O)cc(OC)c2O[C@@H]1c1cc(OC)c(OC(C)=O)c(OC(C)=O)c1 2356360351 DPHRHKOIRXCGKC-HRAATJIYSA-N 428.437 3.994 0 1 IHAF C[C@@]1(C(=O)NCc2ccc3c(c2)OCO3)CCN1C(=O)CCc1ccc(Cl)cc1Cl 61895583 LOGKYUGPWMUDNV-QFIPXVFZSA-N 449.334 3.962 0 3 IHAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 767272 ITRJHEYAXQSCGI-IEBWSBKVSA-N 449.320 3.815 0 1 IHAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCc1ccccc1F)CC(C)(C)O2 5070683 DSRZHKFTQRWTGV-JTSKRJEESA-N 427.564 3.940 0 1 IHAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071257 GYTFMODRJZETBR-JAXLGGSGSA-N 428.573 3.891 0 1 IHAF COc1ccc(-c2cn3nc(N4CCC[C@H](C(=O)Nc5cc(C)on5)C4)sc3n2)cc1 9117458 WRIQBDMRNOLJES-HNNXBMFYSA-N 438.513 3.618 0 1 IHAF COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CCN3CCOCC3)c12 13817365 VQGDMQICNRCQEH-VAQLEPBLSA-N 439.600 3.927 0 1 IHAF O[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1cnc2ccccc21 26576047 VJQGEEWWQQUPMG-XMMPIXPASA-N 426.564 3.804 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)[C@H](C(=O)c4ccccc4)C[C@@H]4[C@H](C2)N(CC2CC2)CC[C@]341 28095512 UXRPJOLTEOYLAV-MLBOOXCUSA-N 443.543 3.823 0 1 IHAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3COc4cc(Br)ccc4O3)cc2)S1 28714333 BAQRTFHZKSTUQR-IGYCIJMVSA-N 448.294 3.992 0 1 IHAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@@H]1c1cccc(Br)c1 49037705 AGTUUZMFMGDKFY-HZPDHXFCSA-N 446.732 3.886 0 1 IHAF NC1=N[C@@H](c2ccccc2)NC(NCCCOc2c(Cl)cc(Cl)cc2Cl)=N1 71281645 UDCBELIEEBQGTD-MRXNPFEDSA-N 426.735 3.978 0 1 IHAF Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)nc1 71282242 VKOUHRQWSXWTAY-FQEVSTJZSA-N 443.569 3.638 0 1 IHAF C[C@H]1C/C=C/C[C@@H](c2ccc3c(c2)OCO3)NC(=O)[C@H](C)N(C)C(=O)c2ccccc2O1 95662880 VYMVFFWJSQISGH-QEEYCIGUSA-N 436.508 3.851 0 1 IHAF O=C1N(Cc2c[nH]c3ncccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2 96173094 PLYROBNEDAWALN-UHFFFAOYSA-N 426.524 3.915 0 1 IHAF CN(C)CCCN1C(=O)C(=O)[C@@H](C(=O)c2cccs2)[C@H]1c1ccc(Cl)c(Cl)c1 100286751 RUQGZGZHRIUFER-IAGOWNOFSA-N 439.364 3.958 0 1 IHAF COCCOc1cccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)c1 115656604 MJSMDNBJTJKIDH-SANMLTNESA-N 446.478 3.664 0 1 IHAF CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OCCOC)c2cn1 147465869 BMGHOFGNTZXSPS-UHFFFAOYSA-N 437.500 3.619 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OCC(F)(F)F)cc1[C@@]21N=C(N)N(C(C)C)O1 150048824 TUQZNPZIJIOMOC-ZJKHUDDUSA-N 427.467 3.882 0 1 IHAF CC(C)c1ccnn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707907 FWYPHGTZSBBPRM-UHFFFAOYSA-N 431.500 3.597 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)n1ccc2c(N[C@H]3CCNC3)nc3ccccc3c21 223369153 SNVFALINPNEXRI-HNNXBMFYSA-N 426.929 3.854 0 1 IHAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)Nc1cccnc1 261101940 GNBPVACYKKHTJB-UHFFFAOYSA-N 440.500 3.993 0 1 IHAF Cc1cn(-c2ccc3n(c2=O)CCN(Cc2[nH]c4ccc(Cl)cc4c2Cl)C3=O)cn1 299866853 POIMVAXYUDZQEV-UHFFFAOYSA-N 442.306 3.787 0 1 IHAF COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@H]2CCCN2[C@H]3c2ccc(C(=N)N)cc2)cc1 473152910 XETNTDPUFDNJKX-MQZWXTIWSA-N 446.595 3.798 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(COc3ccc(Cl)cc3Br)[nH]c12 586977060 UEOCUZQXSYCBFO-UHFFFAOYSA-N 444.738 3.808 0 1 IHAF Cn1nc(-c2nc3c(O)nc(S)nc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130035 CMBRNDKAAKWFKT-UHFFFAOYSA-N 441.423 3.564 0 1 IHAF CCOC(=O)[C@](C)(OC(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346248 IMHMSWBEPLFMAP-PMOQBDJRSA-N 430.428 3.534 0 1 IHAF C[C@@]1(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584484 ALXWLWLBQDPAGM-CPJSRVTESA-N 443.411 3.809 0 1 IHAF Cc1ccccc1C1(CNc2ncnc3c2cnn3-c2cccc(CO)c2)CCOCC1 621485948 VIFQQDMCDDQGII-UHFFFAOYSA-N 429.524 3.777 0 1 IHAF CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3cccnc3)cnc12 653765528 KJSWMKDXHAFJOL-UHFFFAOYSA-N 438.289 3.781 0 1 IHAF COc1ccc(/C=C/C(=O)OCC(=O)N=c2c3c([nH]c4ccccc24)CCCC3)cc1OC 653854062 ZETLFYVRVQQPJA-WYMLVPIESA-N 446.503 3.748 0 1 IHAF CCCOc1ccc([C@@]2(CN)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963175466 HCCKEYSTVAUKOJ-AZUAARDMSA-N 442.865 3.949 0 1 IHAF Cc1cccc(Cl)c1NC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1 1857566671 MKNFFWLJIWQFHG-UHFFFAOYSA-N 444.944 3.735 0 1 IHAF CC(C)(C)N1C(=O)C=C(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)[S@@]1=O 1857584401 FGIDWKHGJPGXEV-NDEPHWFRSA-N 428.535 3.524 0 1 IHAF CCCCCC[C@@H]1CCCCCCCCCCC(=O)O[C@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O1 2356648754 OXPUVXANXMWSSL-PQBIORNCSA-N 444.609 3.607 0 1 IHAF C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@]2(C)Cc3sc(=N)[nH]c3[C@H](C)[C@@H]2[C@@H]1O 2356829529 IZHUICWYNBIYDG-RCCMBAQASA-N 427.614 3.903 0 1 IHAF COc1cc(OC)nc(Nc2nc([C@H](N)Cc3ccc(C(F)(F)F)cc3)cs2)n1 61928940 SFWPPJHSKOOHCP-GFCCVEGCSA-N 425.436 3.955 0 3 IHAF C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCC2=CC(C(N)=O)=CC[C@H]21 28821527 TZGHJRPUBWXMCC-YRSQORNKSA-N 435.543 3.636 0 1 IHAF COc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1 29410855 BRLOQACEPRWZNR-UHFFFAOYSA-N 426.903 3.933 0 1 IHAF O=C1Nc2ccc(-c3ccn[nH]3)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45283939 SMOJVTPALLWLKJ-IBGZPJMESA-N 434.349 3.966 0 1 IHAF Cc1cc(C)cc(Oc2c(Cn3cccn3)c(C)[nH]c(=O)c2I)c1 45291530 OTDZZXKFJOVVSJ-UHFFFAOYSA-N 435.265 3.942 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2CC[C@]3(CCOc4ccccc43)C2)n1C 64527777 KYBVEQYZQWILGN-QFIPXVFZSA-N 425.558 3.687 0 1 IHAF COc1ccc(CCNc2nc(NCCCCCO)nc3cc(OC)c(OC)cc23)cc1 82131411 HSDWWFDAAMQQLM-UHFFFAOYSA-N 440.544 3.885 0 1 IHAF CCNC(=O)Nc1cccc(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143252508 WSYCXVYSIAZIHI-HXUWFJFHSA-N 448.527 3.746 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@H]2c2cccc(Cl)c2)s1 169689006 OHDZADAWNYXLHO-QWHCGFSZSA-N 433.898 3.663 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ncc4ccccn34)c2)c2cncnc21 169707947 DIQWVMWDBIGLPG-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(F)cc(Br)c3[nH]2)cc1 586924798 AJVUUTZZMSNVKP-UHFFFAOYSA-N 425.279 3.684 0 1 IHAF Fc1cc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2cc1-n1cccn1 586969224 ITAITECQRJEAIX-UHFFFAOYSA-N 436.428 3.959 0 1 IHAF Cc1nc2[nH]c([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2cc1Br 587036948 BRPHITSJZGHMED-VIFPVBQESA-N 433.335 3.776 0 1 IHAF O=S(=O)(O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587183692 GULUPXVKCCCTBP-QPJJXVBHSA-N 426.235 3.585 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C=C(CN3CCCCC3)OCC2=O)[C@@H]1c1ccc(F)cc1 587350083 YZHFYRSUKSPATC-ILBGXUMGSA-N 437.467 3.598 0 1 IHAF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1cccc(S(C)(=O)=O)c1)[C@@H](C2)C3=O 587429491 VFPNHWOINUBWTK-GBXCKJPGSA-N 438.476 3.929 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587800730 YOYUGDUICWPWKX-ASSNKEHSSA-N 438.337 3.508 0 1 IHAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(-n3nc4cc3Oc3ccc(F)cc3-4)nc2)C1 587877080 ZPKCINNABREZFN-OKILXGFUSA-N 428.489 3.846 0 1 IHAF CCCCS[C@@H]1NC(=O)[C@@H]2[C@H](N=C3CCCC(O)=C3[C@H]2c2ccc(O)c(OCC)c2)N1 618016643 PTSIBLSZPQHRDT-RJSMDTJLSA-N 445.585 3.804 0 1 IHAF CC(C)c1nn(C)c2c1[C@](C)(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)NCC2 962920183 QZPDNDIGURUDNM-QHCPKHFHSA-N 442.560 3.893 0 1 IHAF Cc1ccc(-c2ccc(C(=O)N[C@H](c3nc(C)c(CO)s3)[C@@H]3CCCCN3)[nH]2)cc1F 1772603694 JWCHVYUGZGKZBT-RXVVDRJESA-N 442.560 4.000 0 1 IHAF COc1cc(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)cc(C)n1 1772629791 LNVWYDLYTZAVJQ-JOCHJYFZSA-N 426.542 3.705 0 1 IHAF CC(C)(CO)Cn1nc(-c2ccc3nc(OCC(F)(F)F)ccc3c2)c2c(N)ncnc21 1857542417 IIWIRJIDPJDBPK-UHFFFAOYSA-N 446.433 3.583 0 1 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCN1CCOCC1 4213476 XXPDWDKGLWQLRL-PKTZIBPZSA-N 431.577 3.548 0 1 IHAF NCCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)cc12 13603518 UBHVSBOKTAWDDY-RUZDIDTESA-N 438.531 3.999 0 1 IHAF COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)N1C(=O)c2c(Cl)ccc(Cl)c2C1=O 13757430 OQKIQDAOUNDFRS-ZDUSSCGKSA-N 438.263 3.911 0 1 IHAF C/C=C(\C)C(=O)O[C@H]1[C@@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 13814954 SHZIIRHXBSCNRY-IXAMZFQKSA-N 442.464 3.604 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1 72178478 RYLCUNCELZSHEO-SFHVURJKSA-N 446.479 3.965 0 1 IHAF CC1(C)C=Cc2c(O)c3c(c(C[C@H](O)C(C)(C)O)c2O1)O[C@@H](c1ccc(O)cc1)CC3=O 85999630 PSOLWKCBNWNCAJ-MOPGFXCFSA-N 440.492 3.663 0 1 IHAF biogenic O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1cccc(F)c1 95893276 OAXKNDVCWQTUSS-ZLNRFVROSA-N 434.442 3.594 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)C(C)C)[C@@H]2c2ccccc2OCCCO)cc1 169696317 XPCGFASPIILZMD-RTWAWAEBSA-N 441.549 3.668 0 1 IHAF C[C@@H]1C[C@H](O)[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C(C[C@H]4[C@@H]3CN2C1)[C@@]1(C)CC[C@H](O)C[C@H]1[C@H](O)C5 255193734 AKEOKVMCHCDHIZ-XFSOGFMJSA-N 429.645 3.598 0 1 IHAF COC(=O)[C@@H](C)[C@@]1(c2cccc(Br)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587417791 MCSFELSEALULRF-LBBIBPJZSA-N 431.282 3.910 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12C(=O)Nc1cc(N3CCCC3)ccc12 587598633 XMMIVTDAHZJIGU-PXDATVDWSA-N 428.444 3.802 0 1 IHAF O=C([C@@H]1CCc2nnc(C3CC3)n2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658923 WKIBOYSWYXPNNH-OAHLLOKOSA-N 447.445 3.713 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587739393 AXNIIJPWJSHYAB-CZUORRHYSA-N 443.357 3.793 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](c2cnc3ccc(Cl)cn23)c2scnc2C[C@@H]1C(=O)O 963143265 LLAJAVZNKDGVPF-DOMZBBRYSA-N 434.905 3.780 0 1 IHAF CCN1C[C@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CC1=O 1772640356 QWVHTZXEQKODDC-OAHLLOKOSA-N 426.423 3.710 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356425278 JYLQYOXTEAKERB-URIPHTBDSA-N 448.644 3.880 0 1 IHAF COc1ccc(OC)c(Cc2nnc(CCC(=O)N3CCCC[C@@H]3c3nccs3)o2)c1 12429635 UVKLOUUGQZMCAC-QGZVFWFLSA-N 442.541 3.821 0 3 IHAF CCc1cccc(CC)c1-n1c(O)cc(=O)nc1SCC(=O)N1CCc2ccccc21 102888372 AQUZTTXAUYPVFD-UHFFFAOYSA-N 435.549 3.744 0 3 IHAF COc1cccc2c1cc(C(=O)NCCc1ccc(O)cc1)n2Cc1cccc(C(=N)N)c1 3815851 XDQPYGTXENDOLI-UHFFFAOYSA-N 442.519 3.660 0 1 IHAF C[C@@]1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1 13488593 VHAKQCXBMKLGNB-LJQANCHMSA-N 444.402 3.992 0 1 IHAF Nc1nc(N)c2c(OCC3CCN(C(=O)c4ccc5ccccc5c4)CC3)cccc2n1 28971769 CLGLCCWEGMEWSB-UHFFFAOYSA-N 427.508 3.879 0 1 IHAF COCCOc1ccc2c(c1)CCc1c-2c2c(c3c4ccccc4n(CCO)c13)CNC2=O 40393013 SBUKPRNPNNFZDN-UHFFFAOYSA-N 442.515 3.821 0 1 IHAF O=C(c1cccc(C(F)(F)F)c1F)N1CCN(Cc2cccc(Nc3cc[nH]n3)n2)CC1 43129866 KSDLDVWCPWGNDS-UHFFFAOYSA-N 448.424 3.664 0 1 IHAF CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(C3CCC3)cc(N3CCOCC3)nn12 64548479 IIQGKWCPMMEUHS-UHFFFAOYSA-N 443.544 3.744 0 1 IHAF Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2 71296922 DFILCFKLBRQIOI-UHFFFAOYSA-N 442.507 3.642 0 1 IHAF CN1C(=O)N(C)C(=O)C2(C1=O)[C@H](c1cccs1)C(c1ccccc1)=NN2c1ccccc1 72118258 BFIPOLFUYLCSSR-LJQANCHMSA-N 444.516 3.545 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82207742 VQLQAQBKBFGJAC-JZXRKCAZSA-N 446.588 3.505 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccn1 95894495 DOLIPALMSXMAIO-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF COc1nc2ccc(Br)cc2c2c1[C@](C)(OC[C@@H](O)CN)c1ccccc1-2 96907746 WTMZOCSBOLEFIS-YEJXKQKISA-N 429.314 3.586 0 1 IHAF O=S(=O)(c1ccc(F)cc1)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(F)cc2)cc1 100101448 WVMAQRZGIDTBGQ-JKHIJQBDSA-N 426.488 3.760 0 1 IHAF COc1ccccc1S(=O)(=O)N1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(C)c2)cc1 100106220 INRZNMKSBBQPFE-BSRHZMJTSA-N 434.561 3.799 0 1 IHAF O=C(CCCCNC(=O)c1nc(-c2nc3c(s2)CCCCC3)sc1C1CC1)NO 147365886 WJLHBICIMYABNG-UHFFFAOYSA-N 434.587 3.818 0 1 IHAF CC[C@@H](C)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(NC)CC4)nn3)nc21 169706769 VCEVKRSWGMXHPO-OAHLLOKOSA-N 431.548 3.672 0 1 IHAF COC(C)(C)COc1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F 169709867 BUCVGEYDJNJIFH-OXJNMPFZSA-N 445.535 3.879 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(OC)nc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335804 IJOQRIIGQQAALN-QPPBQGQZSA-N 437.423 3.752 0 1 IHAF CCCc1c(O)ccc2c1O[C@](c1ccccc1)(C(C(=O)OCC)C(=O)OCC)CC2=O 587477609 DFHVYVAICBZOLB-RUZDIDTESA-N 440.492 3.948 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587577441 KMPCRAWZSWDSTN-BWKNWUBXSA-N 433.460 3.837 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610902 YJSXYWIQRNBGNS-DVZBENKUSA-N 444.505 3.807 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587739895 HWIHDMPLXFLXQV-YEJXKQKISA-N 435.337 3.853 0 1 IHAF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2cc(F)ccc2F)N1 963183081 PTRKAMYLFAFJFH-PBHICJAKSA-N 435.732 3.564 0 1 IHAF CCOC(=O)C(=O)C[C@]1(CC(C)C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963189415 WOGOZNWSUKUKIY-BEFAXECRSA-N 449.853 3.721 0 1 IHAF COc1ccc(NC(=O)c2cncc(C)c2)cc1CN1CCC(C(=O)NC(C)(C)C)CC1 1772599076 JSAJZYRORJERRF-UHFFFAOYSA-N 438.572 3.778 0 1 IHAF CC(=O)CCCC(C)(C)C(=O)CCC(C)=CCCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@@H]1O 2356557656 VRCNIKFDZXTVPH-QDSKXPNFSA-N 448.556 3.683 0 1 IHAF CCCc1nc2ccccc2c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c1CC 3247798 XMPDQJXWNLKZSW-UHFFFAOYSA-N 434.492 3.952 0 3 IHAF O=C(CSc1nc(=O)cc(O)n1-c1ccccc1)Nc1ccc2c3c(cccc13)CC2 100507590 DFHLPOCHRYWZNK-UHFFFAOYSA-N 429.501 3.921 0 3 IHAF aggregator Cc1ccc(NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)cc1C 12407233 ATHCHAZVWVEPPU-BDTNDASRSA-N 437.515 3.723 0 1 IHAF COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 13559705 SEZIWIPCUUCNMT-NVSKSXHLSA-N 426.516 3.676 0 1 IHAF O=S(=O)(NC[C@H]1CC[C@@H](COCc2ccc(Cl)cc2)N1)c1cccc2cnccc12 14958081 QWIMKAGDMPBCKN-UXHICEINSA-N 445.972 3.504 0 1 IHAF N=C(N)c1cccc(O[C@H](C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1 26391624 AXILADQNESPWAT-QHCPKHFHSA-N 448.498 3.705 0 1 IHAF CN(CCN(C)c1ccc(C(=O)Nc2ccccc2N)cn1)C(=O)OCc1ccccc1 28824475 KHMXTAUMNPXBLU-UHFFFAOYSA-N 433.512 3.621 0 1 IHAF CCOc1ccc2cc(C3=NN(C(=O)CCC(=O)O)[C@@H](c4ccc(C)cc4)C3)c(=O)[nH]c2c1 34201576 AZBQBTFKLZCMOM-JOCHJYFZSA-N 447.491 3.778 0 1 IHAF CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1 34207897 ANTUVUVMQSIJBS-UHFFFAOYSA-N 439.545 3.588 0 1 IHAF CNCCNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@H](c2ccc(Cl)c(Cl)c2)N1 45189546 CSPDXERJCHGZEB-ICSRJNTNSA-N 431.367 3.722 0 1 IHAF O=C(Nc1ccccc1OCCCCN1CCNCC1)NC12CC3CC(CC(C3)C1)C2 66259462 OKOMMTKYOOAWDL-UHFFFAOYSA-N 426.605 3.841 0 1 IHAF COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 72172363 PYDSDQAAKUFXEU-UHFFFAOYSA-N 435.568 3.530 0 1 IHAF NC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084572 CKSBEMRYDSIOAN-INIZCTEOSA-N 431.970 3.981 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](C)[C@H](O)c1ccccc1 82209260 DUFTVRNELLJIQD-RVSQWXCCSA-N 442.600 3.757 0 1 IHAF Cc1ccc2c(c1)c1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3Cl)c1c(=O)n2C 95560085 YPKNVBUPUVNUJB-QGZVFWFLSA-N 435.959 3.826 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95893854 DSMWEWAIAIITAC-OYRHQHFDSA-N 445.494 3.776 0 1 IHAF CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1 96172305 HRDONUBSJOJZSI-YADHBBJMSA-N 447.501 3.504 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@@H]5C[C@@H]6CC[C@@H]5C6)c4n3)cc2)CC1 100372666 IVKSZDWJUMKXHC-JBYIUTFZSA-N 430.556 3.648 0 1 IHAF O=C(O)CN1C(=O)[C@H](n2nc(-c3ccccc3)cc2-c2ccccc2O)c2ccccc21 103019620 PASUAPSWILNSJS-XMMPIXPASA-N 425.444 3.943 0 1 IHAF COc1ccc(C(=O)Nc2cccc([C@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114346003 GTUAZZUFAUMXII-AWEZNQCLSA-N 442.479 3.558 0 1 IHAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2cccnc2)c1 115037322 PGIABUCKYGJKLK-UHFFFAOYSA-N 439.855 3.694 0 1 IHAF CNC(=O)[C@]1(O)C(=O)c2c([nH]c3ccc(Cl)cc23)-c2c(OC)c3cc(Cl)ccc3n21 147242978 YOJVEXXBEGGPCU-OAQYLSRUSA-N 444.274 3.692 0 1 IHAF in-vitro COc1cc(CNC(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)cc(OC)c1 166806130 BAVUXUFFHARBQR-UHFFFAOYSA-N 432.480 3.577 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2ccc(C)cc2)s1 169692332 YWYKRTJBNVIINV-GJZGRUSLSA-N 427.507 3.626 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@@](C)(O)[C@@]21C 238731344 RGOXTOCQSIKRJN-YMNYREHJSA-N 434.573 3.702 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253506541 GHCZAUBVMUEKKP-MVFIUMJVSA-N 449.632 3.594 0 1 IHAF O=C(c1cccc(F)c1-c1ncco1)N1[C@H]2CC[C@H]1[C@@H](N=c1cnc(C(F)(F)F)c[nH]1)C2 473179388 IKAXQHPNUQRUBP-CQDKDKBSSA-N 447.392 3.569 0 1 IHAF Oc1nc(NCc2ccccc2)c2nc(-c3cccn4c(Br)cnc34)nc-2[nH]1 587006604 JDYZXFWJRYYZIR-UHFFFAOYSA-N 436.273 3.699 0 1 IHAF CCOC(=O)C[C@]1(CN2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345578 QCFWVWGSAHCWAL-LADGPHEKSA-N 427.472 3.678 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C[C@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)CC2=O 587478623 SOIPOCRHMGFVNI-NTKDMRAZSA-N 435.480 3.821 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCC(=O)NC3CC3)c2)N1 587743236 NWDCHKKGMUEOFF-XUSGNXJCSA-N 433.321 3.869 0 1 IHAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc(N)nc3)ccn2)CC1 653729338 RUXMKZDVPXGFRG-YOSAUDMPSA-N 429.568 3.891 0 1 IHAF CC(C)c1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1 1772651769 WTHXIYPSRHQDSX-CPUCHLNUSA-N 438.488 3.529 0 1 IHAF COc1ccccc1C(=O)NCc1ccc(CNS(=O)(=O)c2ccccc2Cl)cc1 1857617335 CMCIYUZPHNBWEX-UHFFFAOYSA-N 444.940 3.757 0 1 IHAF Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OC(C)C)c(Cl)c1Cl 1857634229 TWXFDOYZBJAPPB-JTQLQIEISA-N 442.299 3.872 0 1 IHAF CC(C)=CCc1c2c(c(O)c3c1OC[C@@H](c1ccc(O)cc1O)C3=O)C[C@H](O)C(C)(C)O2 2356724909 CXKZVOKMAUHIPN-HKUYNNGSSA-N 440.492 3.745 0 1 IHAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12 2356761896 LCOGSGLMZHHKRF-OFVILXPXSA-N 444.579 3.781 0 1 IHAF COc1ccc(Cc2noc(CN3CCC[C@H](C(=O)c4cccs4)C3)n2)cc1OC 12708235 GGXZRUUJTPDIGC-INIZCTEOSA-N 427.526 3.834 0 3 IHAF CC(C)=C[C@H]1C[C@H](C)[C@H]2CC[C@H](C)c3c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@@H]4O)c(O)c(C)c1c32 61949644 DBGVVIGAVAIWRU-YBXWBYNUSA-N 432.557 3.589 0 3 IHAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CCCCC4)c3c2F)C1 25963303 QAORMUHKVFMXKK-CQSZACIVSA-N 433.499 3.919 0 1 IHAF CCO/C(O)=C1\C(Cn2ccnc2)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1OC(F)F 27727509 IZCUJFNAJVYSTP-LDSGZGKSSA-N 447.438 3.976 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2 95709265 HWMHPCBKMVFHMO-ZXDYBIPMSA-N 441.547 3.606 0 1 IHAF CCc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O 115476408 MKXPBYCTEVMLQI-AWEZNQCLSA-N 437.949 3.778 0 1 IHAF C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1 169326251 XHQBOSUFOHFXGZ-CYBMUJFWSA-N 433.915 3.689 0 1 IHAF COc1cc(F)ccc1-c1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2F)ccc1OC 203329360 FCAFVULORFOOHF-SFHVURJKSA-N 442.418 3.990 0 1 IHAF CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3cccnc3c2)CC1 299833522 YIMIFQDTOTUYQB-UHFFFAOYSA-N 437.565 3.684 0 1 IHAF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2nc(Br)c[nH]c-2n1 587258705 RAIORHVLAWEBES-AWEZNQCLSA-N 425.290 3.639 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](O)SCC(=O)O)N1 587842800 GNEMEUSITAASAN-RIPJAXHCSA-N 440.334 3.502 0 1 IHAF CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@@]21c2cccc(F)c2CCN1[C@H]1CCSC1 962723522 YYSNTMSXEVPPAY-RTWGSSQGSA-N 432.605 3.583 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)[C@H]4C[C@H]5C[C@@]46C[C@H]56)cn3n2)c(-c2ccc(F)cc2)n1 1772582924 OHSJWPUMSBSYCT-BGNXVAKZSA-N 428.471 3.921 0 1 IHAF Nc1c2c(nc3c1[C@H](c1ccccc1Cl)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857753550 JLGSTYJZLURPGJ-NRFANRHFSA-N 430.895 3.613 0 1 IHAF COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)(C)O)n2)n1)OC 4804562 DEBRBEDKRGQAPL-RPKNRIRISA-N 438.571 3.862 0 1 IHAF COC(=O)c1cc(NC(=O)Nc2ncccc2OCc2ccccc2)cc(C(=O)OC)c1 13680251 AYKVDHNRZBZWIW-UHFFFAOYSA-N 435.436 3.878 0 1 IHAF Cc1ccnc(NCCCCc2noc(C[C@@H](CC(=O)O)c3ccc4c(c3)OCO4)n2)c1 28568854 YLEXAKYOIPPMHL-KRWDZBQOSA-N 438.484 3.738 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755600 QLVPIBHXPCSQDU-MLZLACJZSA-N 447.597 3.917 0 1 IHAF Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCCC2)cc1 40393902 KPHPHXORKOUJJQ-UHFFFAOYSA-N 444.479 3.646 0 1 IHAF Cc1cc(C)cc(Oc2c(Cn3ccnc3)c(C)[nH]c(=O)c2I)c1 45260395 QOOCEAKSHUQHIO-UHFFFAOYSA-N 435.265 3.942 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2CC[C@@]3(CCOc4ccccc43)C2)n1C 64527778 KYBVEQYZQWILGN-JOCHJYFZSA-N 425.558 3.687 0 1 IHAF COc1ccccc1C(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1 95894585 CLVZMKYRVQCIMH-GPXNEJASSA-N 443.503 3.716 0 1 IHAF Cc1c(C(=O)N2CC(N3CC(NC(=O)c4ccccc4)C3)C2)sc2ccc(Cl)cc12 113208180 VBAFVPVKSZLWGL-UHFFFAOYSA-N 439.968 3.802 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCCC(=O)NO 114301994 WCELDMFAIZINNZ-UHFFFAOYSA-N 447.854 3.789 0 1 IHAF COCCOc1ccc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115646866 APTPMDSGQCXOMV-SANMLTNESA-N 446.478 3.664 0 1 IHAF CC(C)=CCC[C@]1(C)Oc2cc3c(c(O)c2C[C@H]1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O3 138020478 OCIJHWZYUQRSMF-MNVNNWCQSA-N 440.492 3.576 0 1 IHAF CNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3F)c2n1 148100069 XQHCYMYHJIOUTC-UHFFFAOYSA-N 436.451 3.882 0 1 IHAF O=C(N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21)c1ccc(Cl)cc1Cl 169313603 VQHABBBGGDDZBE-SOVGHPHASA-N 439.364 3.823 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359866 ZTBMQQJACTZZDN-RQDIJNAHSA-N 429.516 3.520 0 1 IHAF COc1ccccc1[C@@H]1[C@H](C(=O)C(F)(F)F)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1 169694830 XYWTWQRTNSXXMQ-ZWKOTPCHSA-N 444.365 3.755 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253639055 VIHWKPLDJKOFHT-ZOVSVZBKSA-N 447.506 3.659 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 586946639 SIMYBSVRYVQSPJ-SNVBAGLBSA-N 443.422 3.552 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cc(Br)cnc2[nH]1)c1ccc(Br)cc1 586986079 VLFWLXKRPIZLOK-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c(O)nc(O)nc2[nH]1 587073007 CGXKUUQBUBWFTE-NRFANRHFSA-N 445.907 3.886 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)n3cc(Cl)cn3)[nH]c2c1 587082618 UDPYOGWWYBXZOG-LBPRGKRZSA-N 431.905 3.832 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)n4cc(Cl)cn4)[nH]c3c2)cc1 587083057 ZRBVRKJDOVIATI-GFCCVEGCSA-N 431.905 3.832 0 1 IHAF C[C@H](c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccccc1C(F)(F)F 587098993 VNNNGNWMALAJPJ-ZDUSSCGKSA-N 439.459 3.754 0 1 IHAF Cn1nnc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c1C(F)F 587128714 NVERZHVBGDPDNB-UHFFFAOYSA-N 438.847 3.750 0 1 IHAF CC[C@H](c1nc2cc(F)cc(C(=O)O)c2[nH]1)n1cc(I)c(C)n1 587184567 CJWNCKRAZBMCCB-GFCCVEGCSA-N 428.205 3.509 0 1 IHAF O=C(O)CCN(CCc1nc2c(Br)cnc(Cl)c2[nH]1)Cc1ccccc1 587193338 HNAMKRBKEJEWON-UHFFFAOYSA-N 437.725 3.893 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C[C@@H]1CCCO1 587197525 QCDOZTKQURYPPS-VIFPVBQESA-N 435.834 3.893 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCOC[C@@H]1[C@@H]1CCCN1C(=O)OC(C)(C)C)[C@@H](C2)C3=O 587439038 SQWCTKLGEUTXGA-ZBLHWPFVSA-N 429.513 3.617 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc4cccnc4n1S(=O)(=O)c1ccccc1)[C@@H](C2)C3=O 587451374 XOMOWHXQZPWWCY-FDDCHVKYSA-N 446.484 3.771 0 1 IHAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1nc(Br)cn2ccnc12 587656129 BBLSRHXJVRQXAU-UHFFFAOYSA-N 436.244 3.997 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587848891 JFSVTGJMZTZCBM-BLVKFPJESA-N 442.350 3.632 0 1 IHAF CC(C)c1ccccc1OCCN1C[C@H]2C[C@H]1CN2S(=O)(=O)c1cccc(Cl)c1 653703201 NUCXFGWUJCRUEU-RBUKOAKNSA-N 434.989 3.990 0 1 IHAF O=C(CO[N+](=O)[O-])N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Cl)cc1 653726364 COONPXBJCLAYNZ-INIZCTEOSA-N 438.665 3.989 0 1 IHAF O=C(NC[C@H](Cc1ccc(F)cc1)N1CC[C@@H](O)C1)C1(c2ccc(F)cc2)CCCC1 1857761188 GAWSNUHTGBEGOU-XZOQPEGZSA-N 428.523 3.571 0 1 IHAF C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CC[C@@H]3C(=C[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@@]1(C)O)[C@@H]2C 2356332989 LJSWNKCFSXCFOR-IRTGZWSKSA-N 427.629 3.973 0 1 IHAF CC(=O)Oc1ccc(Cn2c(C)c(C(=O)N(C)Cc3ccc(F)cc3)sc2=O)cc1 61928141 WYUALUWRCBUEGY-UHFFFAOYSA-N 428.485 3.603 0 3 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)c(OC)c1 772899 CHHYYCYEIWEHRN-UPVQGACJSA-N 431.492 3.694 0 1 IHAF COc1ccc(-c2onc(C(C)(C)C)c2C(=O)N[C@H](CO)Cc2ccccc2)c(OC)c1 777205 ZJIGAZVUAPZGGH-KRWDZBQOSA-N 438.524 3.990 0 1 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCC(C)(C)CO 4077642 VJNUQAUXOWZUAK-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4296462 SYCSNQNWVVSFFU-PZJWPPBQSA-N 432.904 3.602 0 1 IHAF NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(Br)c2)cc1 13762118 DHRWMANEHKIRBS-UHFFFAOYSA-N 446.248 3.968 0 1 IHAF CC(C)=CCc1c(O)ccc([C@]2(O)COc3c(CC=C(C)C)c(O)cc(O)c3C2=O)c1O 14641717 MXPGJAQAKIJGNA-RUZDIDTESA-N 440.492 3.989 0 1 IHAF biogenic CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCc3ccccc3C2)[C@@H]1c1cccs1 20507869 ZLYNYYYBZKKKDN-RPWUZVMVSA-N 445.588 3.833 0 1 IHAF OC1=NCCN1CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26376663 UIKUTSSOIQGDCL-VWNXMTODSA-N 440.538 3.779 0 1 IHAF COc1cc(Nc2nc(N[C@@H](C)c3ccccc3)n3ccnc3c2C(N)=O)cc(OC)c1 40414159 CSNAGRSJQPKGQQ-AWEZNQCLSA-N 432.484 3.762 0 1 IHAF Cc1cc(N2CCN(C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)CCC2=O 66058771 UQTPGUZOXMKCRW-UHFFFAOYSA-N 449.576 3.682 0 1 IHAF CCc1nnc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)s1 73222273 LYCLXIQEHQSLKK-UHFFFAOYSA-N 434.518 3.612 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2ccncc2)cc1 100094285 UOQMOHFFPXOFBC-ZBYYUNFXSA-N 425.941 3.531 0 1 IHAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 101102711 BOJWTWDRXNJANH-QBHSBMGKSA-N 425.978 3.606 0 1 IHAF Cc1nc(N2CCN(CCCc3ccccc3)C2=O)sc1C(=O)NCc1cccnc1 103236131 JCRSYWXQXKKIAW-UHFFFAOYSA-N 435.553 3.651 0 1 IHAF Cc1cc(C)nc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@H]3C2)n1 116821956 OTZAPENGWUMGOV-IRXDYDNUSA-N 437.544 3.873 0 1 IHAF COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C(=O)C(C)C 253638580 QGYQHGWHZCMPIT-TWMKSMIVSA-N 441.309 3.583 0 1 IHAF COC[C@@]1(C)C[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 473124193 WVTQRJIPWYDWIR-DJZJEIQKSA-N 432.513 3.721 0 1 IHAF O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc2[nH]ccc2c1 473168942 LSOUCLFRMMRJSW-UHFFFAOYSA-N 434.455 3.706 0 1 IHAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)o1 586930768 GLFLGTNRFVYXJY-UHFFFAOYSA-N 438.225 3.855 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3cn[nH]c3cc2[nH]1 586938704 XSMDWRKTEPBQPO-HNNXBMFYSA-N 429.571 3.829 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(C)c3[nH]2)cc1 586952535 HMHJKBZXSHDRAF-SFHVURJKSA-N 444.557 3.724 0 1 IHAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5cn[nH]c5cc4[nH]3)ccc2s1 587034654 WYZZXPZBLYESBS-UHFFFAOYSA-N 449.492 3.986 0 1 IHAF COc1cc(N)c(I)cc1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587179064 CVOAJFDABPPKOP-UHFFFAOYSA-N 445.163 3.747 0 1 IHAF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587190059 FWEVGJRTDMTNQF-IBGZPJMESA-N 444.557 3.770 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)OC)CC2=O 587475517 MTAUQCWDNGKEOY-DNQXCXABSA-N 447.528 3.869 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@](C)(C(=O)OC)C1 587488659 RKKMWBMPIWUKNT-XZOQPEGZSA-N 433.501 3.621 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CCC(C)=O)(c1ccc(S(C)(=O)=O)cc1)CC2=O 587490672 XTVBMLGFZOWVTB-QHCPKHFHSA-N 430.522 3.978 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12[C@@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591111 DUVZFIKLMJGNIL-SXFSNADKSA-N 443.499 3.871 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC(=O)CN(C(=O)OC(C)(C)C)C2)N1 587761609 QKLAMMIGUQQRHP-WLRWDXFRSA-N 427.314 3.528 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587775178 RFRHXQBMEYGZFX-XZQWWODISA-N 441.341 3.583 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587803487 QAHXKWKPTBAFEP-WVDJIFEKSA-N 447.308 3.948 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587852094 KHLLQINWZNHCJW-BIBXISHDSA-N 447.377 4.495 0 1 IHAF COc1ccc2nc(N3CCC[C@H](C(=O)NCCCN4CCCC[C@H]4C)C3)sc2c1 621441606 FAJWIBQKXRYRFW-MSOLQXFVSA-N 430.618 3.902 0 1 IHAF COCCCN1C(=O)[C@@]2(NCCc3cc(C)c(F)cc32)c2cc(Br)ccc21 962304009 YVHKBSSMBUCFBK-NRFANRHFSA-N 433.321 3.669 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(c3cccc(F)c31)c1c(ccc(OC)c1OC)C[C@@H](C)N2C 962641547 STUXNMASHKLZEY-JBEBIEQOSA-N 426.488 3.771 0 1 IHAF C[C@@H](Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O)c1cncnc1 1857535894 RCJXKWGCNJMKMY-BCXPYJKMSA-N 436.287 3.751 0 1 IHAF COc1cc(C=CC(=O)Oc2ccccc2I)cc(OC)c1O 2356284219 SJKXVLJYRBSFBW-UHFFFAOYSA-N 426.206 3.633 0 1 IHAF CC(=O)O[C@@H]1C(=O)[C@@]2(C)CC[C@H]3[C@H]2c2cc(C)c(Br)c(O)c2[C@@]1(O)C3(C)C 2356721128 VFLWFNVWOYAEPD-TXHKGLEPSA-N 437.330 3.705 0 1 IHAF COc1cc2c(C(=O)N(C)c3ccc(Br)cc3)cn(C)c(=O)c2cc1OC 2455950 FPXOSSAZIPPYQD-UHFFFAOYSA-N 431.286 3.595 0 1 IHAF Cn1c(O)c(C(=O)C[C@H](Nc2cccnc2)c2ccc3c(c2)OCO3)c(=O)c2ccccc21 3846571 HYYADDUHIDBFKM-SFHVURJKSA-N 443.459 3.794 0 1 IHAF biogenic CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4205276 VFTNGQJIZJUCOT-LVWPNOBMSA-N 429.948 3.897 0 1 IHAF CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(C(N)=O)n(C)n1 14208942 ATYWJBLFZOSGRJ-UHFFFAOYSA-N 448.910 3.795 0 1 IHAF CCC[C@H](CC1(C(=O)N[C@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O 66156875 SFZJKCPBOHKUKC-QZTJIDSGSA-N 442.512 3.905 0 1 IHAF in-vitro COc1nc(CC(O)(COCc2ccccc2)COCc2ccccc2)c(C)c(OC)n1 72127567 DKCLRPDKFUGDNB-UHFFFAOYSA-N 438.524 3.509 0 1 IHAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCc3cccc(F)c3)ncnc21 82179456 CWMQPECPLPBGMX-UHFFFAOYSA-N 437.475 3.648 0 1 IHAF CC(C)[C@H](NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1 84713798 QZOIMDCJCAKBGQ-HNNXBMFYSA-N 437.422 3.830 0 1 IHAF CC(C)c1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 95576745 WIMXOLDVKJDYQI-OAHLLOKOSA-N 429.007 3.957 0 1 IHAF COc1cc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2O)ccc1OCC(=O)O 103181249 ZZYRKPOKGJWUFY-FQEVSTJZSA-N 446.459 3.856 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@H](Oc2nc3ccccc3s2)C1 146350462 QCYLNVINPBFEFB-GOSISDBHSA-N 441.463 3.806 0 1 IHAF CSc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 169689036 LRWUUTZUVUTMSB-ZIAGYGMSSA-N 445.547 3.731 0 1 IHAF Cc1cc(CN2CCC(N3C(=O)CC[C@@H]3C(=O)N(C)c3ccccn3)CC2)ccc1Cl 169702551 MMAXUOFAKLGZCQ-OAQYLSRUSA-N 440.975 3.662 0 1 IHAF CCOC(=O)C[C@]1(C2CCN(C(=O)OC(C)(C)C)CC2)CC(=O)c2cc(C)cc(N)c2O1 587393387 HQHLWRRSDXIAIY-DEOSSOPVSA-N 446.544 3.882 0 1 IHAF C/C=C/C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575441 BLRUFGAITAFMTF-MIUURPCJSA-N 435.476 3.648 0 1 IHAF C[C@H](NC(=O)OC(C)(C)C)C(=O)CC[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587578116 MJQJFZAYDQCRFU-ADLFWFRXSA-N 441.480 3.985 0 1 IHAF C/C=C\C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745454 FSCKNJANMHELFM-FYPVRKPOSA-N 437.353 3.873 0 1 IHAF C[C@@]1(c2cccc(Br)n2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962635983 LEWGNOGMQNBBHE-HWPZZCPQSA-N 431.208 3.605 0 1 IHAF COc1cc2c(cc1OC)[C@]1(CCc3ccc(CO)cc31)N(C(=O)c1ccccc1N)CC2 963156131 OIHYEHWKFXAPMQ-HHHXNRCGSA-N 444.531 3.667 0 1 IHAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCc2ccncc2)C4)c1 1772600272 VMWGGHBCNJYXID-IBGZPJMESA-N 446.576 3.600 0 1 IHAF Cc1cnn(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cccc(C(N)=O)c3)cc2)c1 1857543582 PAWRIPYNECDBNA-FGZHOGPDSA-N 430.508 3.907 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3ccsc23)CC1 1857765933 MBWYSJMSOMZNFK-KNGAYFSHSA-N 435.593 3.611 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356516875 MZJMRYUDVXMCHH-DCKLIGOJSA-N 446.628 3.800 0 1 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 8661405 UDCYITGIXRSUOO-RPWUZVMVSA-N 426.472 3.933 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccc(Cl)cc2F)[C@@H]1C(=O)NCCN1CCOCC1 4213507 OWJVOLFTPLKHPR-RTWAWAEBSA-N 439.959 3.941 0 1 IHAF COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(=O)O)cc23)cc1Cl 13834386 XHWKQKJBVUTRNQ-UHFFFAOYSA-N 442.903 3.563 0 1 IHAF C[C@@]1([C@H](O)/C=C/[C@@H]2[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]2O)COc2ccccc2O1 26144203 DZWSDKBRCMMABG-MUOQULFKSA-N 428.525 3.722 0 1 IHAF CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)CN1CCN(C(C)=S)CC1 34987760 CBJSSVLICOSWBK-HNNXBMFYSA-N 432.565 3.516 0 1 IHAF Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nncc2c1-c1ccccc1F 36088322 COIHYICCVMGEJO-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)NC3CCN(Cc4ccccc4)CC3)co2)cc1 82070641 NQOVBHXYNNJJGM-LJQANCHMSA-N 446.551 3.549 0 1 IHAF COCCn1c(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)cc2ccccc21 103279518 JAUSZDYZAWCRHD-UHFFFAOYSA-N 433.552 3.799 0 1 IHAF CCc1nn(Cc2ccn(CC)n2)c2cccc(NC(=O)c3cnc4cc(F)ccn34)c12 117879549 SPIPWDGHGPNYDD-UHFFFAOYSA-N 431.475 3.903 0 1 IHAF COc1ccccc1N1CCN(CCCNC(=O)CCCc2c[nH]c3ccccc23)CC1 205634681 PDKZRJZOEVFDRV-UHFFFAOYSA-N 434.584 3.828 0 1 IHAF CC(C)(C)Oc1ccc(NC(=O)c2cnc(N3CC[C@@H](O)C3)c(-c3cncnc3)c2)cc1 224413159 RTISUPDPHBYBDL-LJQANCHMSA-N 433.512 3.539 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]43)c2c1 504047438 IIQOLWFLRVBOEA-GZSRNJNDSA-N 438.568 3.836 0 1 IHAF biogenic NS(=O)(=O)c1ccc2nc(-c3ccc(-c4cc(C(=O)O)ccc4F)cc3F)[nH]c2c1 587138913 VNFMSOCHDSWEJA-UHFFFAOYSA-N 429.404 3.521 0 1 IHAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587256589 LCYTZBWYXRHIOW-SNVBAGLBSA-N 438.244 3.826 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccc(F)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336222 PXPIMVGSASSDMA-GGAORHGYSA-N 444.455 3.969 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3nnnn3C)c(Cl)c1)CC2=O 587463107 UEBAXHOZVSWLLN-IBGZPJMESA-N 428.876 3.807 0 1 IHAF COC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CF)CC(=O)c2ccc3c(c2O1)CCCC3 587507283 PRCLONDLSMPLBS-MBSDFSHPSA-N 435.492 3.695 0 1 IHAF Cc1cc(C)c(S(N)(=O)=O)cc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608151 PIEWNOQWWVNIKT-REWPJTCUSA-N 439.489 3.533 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587723448 XAUJJICWEIKUBY-NIVTXAMTSA-N 430.268 3.898 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccncc2)([C@@H]2CCCN(C)C2=O)N1 587769190 XZJFLZXRYXUKOX-FQWGINHLSA-N 432.337 3.629 0 1 IHAF CN(C)C(=O)c1ccc(N(CCN2CCCCC2)C(=O)c2cc(Cl)c(O)cc2O)cc1 653768315 FXMQGOPSLUBKIT-UHFFFAOYSA-N 445.947 3.586 0 1 IHAF CCN1CC[C@]2(c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)[C@@H](C(=O)OC)C1 961782876 ZYHFMBYXNVBFLM-NLFFAJNJSA-N 443.588 3.548 0 1 IHAF O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1nc(-c2ccccc2)no1 1857539006 KIWGYWZMOVJCNZ-UHFFFAOYSA-N 438.443 3.647 0 1 IHAF CCc1cc(F)c2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1 1857580649 QPZPCDQETGMDJR-SFHVURJKSA-N 439.535 3.950 0 1 IHAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CC[C@H](O)CC4)c4ncccc43)cc2)cn1 1857641860 DCMFFSCCFQNKDG-MEMLXQNLSA-N 429.524 3.518 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@H]1O)Nc1ccccc1 2356516798 JYMWWOUNUXKZAU-WWNPGLIZSA-N 437.496 3.526 0 1 IHAF COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCn1cc(C(C)=O)c2ccccc21 2356756519 KIBKCXMZJFJAFS-ZJSXRUAMSA-N 439.600 3.974 0 1 IHAF CC[C@H](C)[C@@H](NC)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 2356781656 BONVYOKAPOATIH-ZUZCIYMTSA-N 445.199 3.986 0 1 IHAF O=C(Nc1ccccc1)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1cccc2ccccc12 2356808938 ALKNKRYWPZOCDK-YUMYIRISSA-N 433.464 3.745 0 1 IHAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCC(C)(C)CO)c1 771445 HIZYRBGQSNPBGQ-JTHBVZDNSA-N 440.540 3.711 0 1 IHAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N23)c1OC 15953461 MZPCVNWTOHXARC-YKSBVNFPSA-N 447.535 3.526 0 1 IHAF biogenic Cc1ccc2c(c1)OC[C@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@H]3C[C@H]1O)O2 40676718 DKVKSKXAJRIWHG-AOMVNDRDSA-N 428.525 3.640 0 1 IHAF c1ccc(Cn2nnnc2[C@@H](c2ccc3cc[nH]c3c2)N2CCCN(C3CCC3)CC2)cc1 62225170 LJJCOZVFFNQCNF-RUZDIDTESA-N 441.583 3.852 0 1 IHAF O=S(=O)(CC1=NCCO1)[C@H]1C(c2ccccc2)=NN(c2ccccc2)[C@H]1c1ccccc1 72118389 VLCOKXVNUTXHPV-DQEYMECFSA-N 445.544 3.864 0 1 IHAF Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4c3)c2)n(C)n1 96273374 UYWCBKUMESQOKL-UHFFFAOYSA-N 430.468 3.769 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 101174656 MBCIBUXZJAIISR-IZVRHVNISA-N 429.273 3.829 0 1 IHAF CC(=O)Nc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cn1 114773172 XTNLDCMODKTAKI-UHFFFAOYSA-N 430.468 3.598 0 1 IHAF O=C(c1cnc(Oc2ccc3c(c2)CC[C@H](c2cccnc2)O3)s1)N1CCC[C@H]1CO 145550672 FCKOOKROHAVTAI-FXAWDEMLSA-N 437.521 3.994 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-c4ncccc4F)C[C@@H]3C2)n1 167188249 KMOPLBTZPSBBKA-IAGOWNOFSA-N 435.478 3.642 0 1 IHAF CC[C@H](C)c1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cc(C)c(O)nc3=O)O1)OC2 253855492 UIVKNRTZXOCUIF-NVFYUUMPSA-N 448.412 3.958 0 1 IHAF CC(C)(O)[C@]12C[C@@H](O)[C@](C)(O1)[C@H]1[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 255228000 LRLJCPANENGVFI-HQERRZQESA-N 446.628 3.942 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 586946307 JOFSBQVZJWRTGK-GFCCVEGCSA-N 426.325 3.994 0 1 IHAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(I)cnc2[nH]1 586963921 SFQTWWLRRUVFAO-SNVBAGLBSA-N 427.271 3.610 0 1 IHAF COC(=O)c1cccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c12 587169754 JSGLKYQMJGCKBI-IBGZPJMESA-N 439.468 3.557 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(C)nc4[nH]2)cn3C2CC2)CC1 587171677 AINWWNYFIOHTRD-UHFFFAOYSA-N 446.530 3.864 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN[C@@H]2C 1857608991 PWPBHLSZCBPMRC-CYBMUJFWSA-N 430.599 3.796 0 1 IHAF N=C1N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12 1857653715 UTRTWKKPCQFYBN-FQEVSTJZSA-N 442.262 3.940 0 1 IHAF COc1ccc([C@@H]2CC(c3ccccc3F)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958754 PAEXQXHDNDYFAQ-QFIPXVFZSA-N 425.485 3.837 0 3 IHAF COc1ccc(CN2C(=O)CSC[C@]2(C)C(=O)Nc2c(C)cccc2C)cc1OC 199230624 QIIWHDDFLLQZEX-HSZRJFAPSA-N 428.554 3.793 0 3 IHAF CC(C)CNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2110887 TVKMYUWJCKMDFA-RUZDIDTESA-N 430.508 3.794 0 1 IHAF biogenic CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(-c2ccc(CCN(C)C)cc2)cs1 13553338 SMPDIMZCHYTKGP-UHFFFAOYSA-N 444.601 3.508 0 1 IHAF Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Br)cc2)o1 28571501 AJZGSQPKBOEMBE-UHFFFAOYSA-N 426.278 3.983 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1 40897213 WNZKLSJSPOZSAM-LJQANCHMSA-N 430.552 3.652 0 1 IHAF NC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1 73222840 MWGGMZXPYBRHEX-QFIPXVFZSA-N 440.503 3.637 0 1 IHAF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1coc(-c2ccc(C)cc2)n1 82070648 ZZHOEDRBSQLOSV-IBGZPJMESA-N 428.577 3.787 0 1 IHAF C[C@@H]1OC(=O)[C@@H]2[C@@H]1[C@H](O)C[C@H]1[C@]2(C)[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@@]12CO 85937481 VTMWUGQKPBQMGY-OJSUNQBFSA-N 434.617 3.537 0 1 IHAF biogenic Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CNCc3ccc(OCCO)cc3)C[C@@H]1O2 95555966 KAUGUWPTPDYDJC-NVVBAYIOSA-N 425.525 3.690 0 1 IHAF COc1cc(C=O)c(-c2c(C[C@H](C)C(C)=O)cc3c(c2OC)OCO3)c(OC)c1OC 95597367 GZLVATCHLXYLPZ-LBPRGKRZSA-N 430.453 3.697 0 1 IHAF COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1 103256115 LQOIAHRPEWFITJ-UHFFFAOYSA-N 429.889 3.791 0 1 IHAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC(O)CC3)cc2C)ncn1 144894696 LHYPFPOJUGAVIS-UHFFFAOYSA-N 437.588 3.620 0 1 IHAF CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)cc3n2C1 218262330 WDPIFSLEOWHMTA-UHFFFAOYSA-N 427.508 3.908 0 1 IHAF CC(=O)c1c[nH]c2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1=NC1CCN(C)CC1 473213503 SSQWHXJDSBZJSV-UHFFFAOYSA-N 428.895 3.926 0 1 IHAF Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)CC2)cc1C 504766008 ZZSQDHGSNRGFRY-VCSSJMHFSA-N 438.612 3.710 0 1 IHAF biogenic C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587707359 ULKDRNNPJQYZEP-XXFAHNHDSA-N 434.231 3.887 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H]2COCCN2C(=O)OC(C)(C)C)N1 587762567 SXIOGUJEADQBLQ-ZLENFMNRSA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H]1CO[C@H]2CN(C(=O)OC(C)(C)C)C1 587771914 GTHWRZUHPGMUKO-ACVTZJDJSA-N 441.341 3.583 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587789576 DYYMJPCOOSNAKT-GTJPDFRWSA-N 428.305 3.841 0 1 IHAF COc1ccc(-c2n[nH]cc2[C@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962672152 SQFOLCZUOBVTIU-RDGATRHJSA-N 428.492 3.822 0 1 IHAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCN(Cc4ccccc4)C[C@@H]3F)N12 962676226 YCRCQPYCDNZDHK-UCGXPXSYSA-N 433.527 3.773 0 1 IHAF Cc1cccc([C@@]2(c3cc(F)c(F)c(F)c3)NCCc3ccc(C(=O)N(C)C)cc32)n1 962934224 WKTGEAWKOYQJPK-DEOSSOPVSA-N 425.454 3.947 0 1 IHAF O=C(N1CCC([C@]2(c3ccc(F)cc3F)NCCc3ccc(O)cc32)CC1)C(F)(F)F 963341098 KFASEFPZNYJOJQ-OAQYLSRUSA-N 440.412 3.861 0 1 IHAF CN(c1cccc(C(=O)NCCN)c1)S(=O)(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1 1857537337 GSWIFJMWTVTBBC-UHFFFAOYSA-N 445.629 3.795 0 1 IHAF c1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1 1857605425 MREGCNLIHMNWOP-UHFFFAOYSA-N 431.631 3.591 0 1 IHAF CC(C)(C(=O)NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C(F)(F)F 1857754727 VYLZSBLGYLCVCW-OAHLLOKOSA-N 440.428 3.692 0 1 IHAF C[C@H]1C(=O)[C@H](C(N)=O)C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12 1911582274 SEYRQYKJFNRFTR-NXFXCKCRSA-N 426.520 3.736 0 1 IHAF COc1cc2c(c(OC(C)=O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@@H](C)C2 2356546241 FMEQLOQKWWMQQN-JOOBJXAISA-N 444.480 3.895 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@H]2[C@@](C)(CCC3=CC(=O)O[C@H]3O)[C@@H](C)CC[C@]12C(=O)O 2356600164 CAZJARHTQMIAOX-DKUYOBFDSA-N 446.540 3.921 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@@H](CNCc3ccccc3)O2)no1 2356605475 HTKCHFUIANIGNL-SKBVVQJISA-N 435.568 3.547 0 1 IHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](NC(=O)C3CCCC3)[C@H]2c2ccccc2)cc1 2356731518 PFRZSIYBZCSMFB-PLXFJCCSSA-N 436.552 3.708 0 1 IHAF CC(C)Cc1ccc(-c2cc3nc(NCCc4ccc(S(N)(=O)=O)cc4)ccn3n2)cc1 61896979 XIXDHCSQOUWQCG-UHFFFAOYSA-N 449.580 3.897 0 3 IHAF CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1 3804270 ANXBMRVETYAEAT-UHFFFAOYSA-N 435.568 3.835 0 1 IHAF C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@@H](C)CN1 13796200 GAQHMGYYEGQCRH-KBPBESRZSA-N 445.951 3.603 0 1 IHAF COc1ccc(CNC(=O)[C@H](C)[C@H]2CCc3c(C)cc(OCC(=O)O)c(C)c3C2)cc1 25203730 FKDGPOLMANDKRE-APWZRJJASA-N 425.525 3.833 0 1 IHAF biogenic O=C(N[C@@H]1CCC[C@@H]1NCc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1 28822934 FXPCHMPXRVUXGJ-ZWKOTPCHSA-N 427.957 3.993 0 1 IHAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 36381652 OXIXSNXQOJMFHN-KPQYALRZSA-N 443.385 3.994 0 1 IHAF COc1ccc(Oc2nc(NCCCCCO)nc(N3CCc4ccccc4C3)n2)cc1 82066784 GFCQCNLPXFBNNP-UHFFFAOYSA-N 435.528 3.810 0 1 IHAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCC([C@@H](O)c3ccccc3)CC1)=N2 101761242 IWVFIFQKSSKTEW-URAOTHONSA-N 429.542 3.607 0 1 IHAF COCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117304988 KTXRNKDAJOPLCI-BKFWDETESA-N 441.616 3.551 0 1 IHAF CONC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 140545762 CEFSBNHGMUZWQG-HNNXBMFYSA-N 429.933 3.867 0 1 IHAF COC(=O)Nc1nc2cc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccc(C)cc3)ccc2[nH]1 141225011 ACJKPTOGQNRUEV-RUZDIDTESA-N 442.475 3.899 0 1 IHAF CN(C)C(=O)CCOc1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144857193 CPGGZTPOTUDCKJ-QFIPXVFZSA-N 445.441 3.723 0 1 IHAF Cc1nc(C)c(CC(=O)N2CCN(c3scnc3-c3nc4ccccc4[nH]3)CC2)s1 205451414 FJRKGRXGBKBCPH-UHFFFAOYSA-N 438.582 3.651 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2ccnc(Br)c2[nH]1 586945459 FVYTYLZGJDJLCJ-UHFFFAOYSA-N 439.316 3.520 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(N)=O)cc2[nH]1 587141839 YDFLAWWWBYRWIM-KRWDZBQOSA-N 438.912 3.520 0 1 IHAF O=C1CCc2cc([C@]3(C(=O)O)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc2N1 587346623 JUFQUQVKRRRLGD-RDGATRHJSA-N 447.418 3.755 0 1 IHAF COc1cc2c3c(c1)OC1(c4cc(C(=O)O)ccc4-c4ccc(C(=O)O)cc41)[C@@H](C2)C3=O 587453574 ZHSZBZMBZCYWLG-IBGZPJMESA-N 428.396 3.763 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2ccc(I)cc21 587466696 AZXWKFBDYHQRHN-LJQANCHMSA-N 449.244 3.762 0 1 IHAF C[C@@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587582213 KREFBJSISNBTTM-DHLKQENFSA-N 427.412 3.699 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587789583 DYYMJPCOOSNAKT-XUSGNXJCSA-N 428.305 3.841 0 1 IHAF COC(=O)c1ccccc1NC(=O)C[C@@]1(C)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962624890 LJEAEMMHRCGLMU-MYYSRTQBSA-N 426.513 3.611 0 1 IHAF CC(C)(C)OC(=O)N[C@H]([C@@H]1CCCOC1)[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962705823 FHMRQFUHBOCQQA-VDHUWJSZSA-N 442.478 3.693 0 1 IHAF COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)ccc1C(=O)N(C)C 1857560515 ATQBMRLOIDKFJJ-UHFFFAOYSA-N 430.552 3.844 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(F)ccc3s1)CCN[C@@H]2C 1857579468 PUPGWPJBZVVMET-GFCCVEGCSA-N 448.589 3.935 0 1 IHAF CC(C)COc1ncc(-c2cc(F)c(-c3nc(S(C)(=O)=O)n[nH]3)cc2F)cc1Cl 1857637563 QOORPFJEFSLXFI-UHFFFAOYSA-N 442.875 3.904 0 1 IHAF COC(=O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(OC)c1)O2 2356407363 BSQRAVAAYWIKPK-LJQANCHMSA-N 442.464 3.961 0 1 IHAF C[C@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356408098 UTSMACJXUMPFQH-XUIOPEDXSA-N 448.644 3.735 0 1 IHAF CC(=O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356661079 RVVLLKYLBUUJGM-VOMQUASUSA-N 432.557 3.902 0 1 IHAF C[C@@]12C(=O)N(CCc3ccc(Cl)cc3)CC(=O)N1CCc1c2[nH]c2ccc(F)cc12 2112316 QKKVZNWUXQOVGJ-HSZRJFAPSA-N 425.891 3.645 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)C1 4051222 ZHKBRKLSHHBTBY-URVUXULASA-N 435.524 3.904 0 1 IHAF O=C1CC[C@H]([C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)O1 13558356 ZVZCDWSXUYCHNG-IEBWSBKVSA-N 425.428 3.699 0 1 IHAF CCCCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 29337364 URUIHHOMCWZUOL-UHFFFAOYSA-N 441.478 3.889 0 1 IHAF COc1cc(CCNc2cncc(Oc3cccc(N4CCOCC4)c3)n2)cc(OC)c1 82068472 IUBKQEWCLSWXAL-UHFFFAOYSA-N 436.512 3.777 0 1 IHAF NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)s2)cc1 87613124 CQARAIRTGMAYMZ-IBGZPJMESA-N 436.533 3.850 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 88260749 ZOANVEHALZVPOJ-XZOQPEGZSA-N 449.016 3.648 0 1 IHAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@@H](C)N(C)C[C@H]1C 95688648 VAJTWMVZCANAHM-PNCHPQGNSA-N 445.604 3.641 0 1 IHAF O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95874554 NBQQUWFQDCSQQN-UODIDJSMSA-N 427.548 3.814 0 1 IHAF CN(C)C(=O)c1ccc(-c2cc(C3=NCc4ccnc(OC5CCOCC5)c43)ccn2)cc1 96176084 QULDZEXHVWJDAB-UHFFFAOYSA-N 442.519 3.754 0 1 IHAF Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3ccccc3n(CCC(C)C)c1=O)N2 102060964 JXWIYIADJSKAIG-UHFFFAOYSA-N 425.510 3.623 0 1 IHAF COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1 202711334 FITQSJBSXMDHOS-UHFFFAOYSA-N 448.548 3.555 0 1 IHAF O=C(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)NCc1cn[nH]n1 217383338 UURNHPPYKBFORK-UHFFFAOYSA-N 440.331 3.557 0 1 IHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1[C@@H](O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)C[C@H]3O[C@]321 238767498 KXIBKDPQXSWDJM-FDDAMILDSA-N 440.536 3.785 0 1 IHAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O 473103986 NNBZEYMXTVYJGH-ZRBLBEILSA-N 449.551 3.582 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(NC(N)=O)cc3)nc2c1 587243007 AMOMGQGTZLRFAZ-UHFFFAOYSA-N 437.481 3.530 0 1 IHAF COC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517307 KQEABZGLRRAUJD-KOSHJBKYSA-N 429.513 3.842 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1=O 587582711 NRJOIFYTFDUDAG-HCYUJWNOSA-N 428.444 3.636 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCN1CCOCC1)c1ccccc1 587593073 IZZLSEYJENZESB-ZEQKJWHPSA-N 431.488 3.972 0 1 IHAF O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1 1772584137 QMWCOMCAODPOMZ-UHFFFAOYSA-N 449.658 3.874 0 1 IHAF C[C@@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1 1857606309 OAFJCHGJWSTECX-OLZOCXBDSA-N 448.928 3.570 0 1 IHAF C[C@]1(OC(=O)C2CC2)CCN(C(=O)C2CC2)[C@@H](c2ccccc2)[C@H]1NC(=O)C1CCCC1 2356511937 KUYPBJQSMIDISI-VRUMLPLGSA-N 438.568 3.757 0 1 IHAF C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356629867 SPOIYSFQOFYOFZ-VKWFHHTBSA-N 449.632 3.594 0 1 IHAF CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)[nH]n2)cc1 61905191 YLEVUQMBFJHORF-SFHVURJKSA-N 438.459 3.984 0 3 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215443 PLYNTVHPJLJFPG-WWPVKYPJSA-N 429.561 3.836 0 1 IHAF CCCCCCC1=NO[C@H](c2c(F)cccc2Cl)[C@@H]1C(=O)NCCN1CCOCC1 4310566 JPXGZZCKQRMAIT-NHCUHLMSSA-N 439.959 3.941 0 1 IHAF C[C@](O)(CSc1ccc(N)cc1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13609024 OGWOBSPCPTXWDW-IBGZPJMESA-N 438.427 3.876 0 1 IHAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12 13671927 UNLNJMQYSJYUPP-UHFFFAOYSA-N 449.530 3.792 0 1 IHAF O=C(N[C@@H](Cc1ccc(OCCCC2CCNCC2)cc1)C(=O)O)OCc1ccccc1 13738110 LNURPKGGIDLTMV-QHCPKHFHSA-N 440.540 3.767 0 1 IHAF Cc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2c(C)noc2C)cc1 20215950 LXDDAAJPSWZXQW-UHFFFAOYSA-N 435.452 3.712 0 1 IHAF CN(CCc1ccccc1)C(=O)CN1C=C(C(=O)O)[C@@H]2C1=CC=C[C@@H]2OCc1ccccc1 27209642 LPHFPMHARZGRJZ-AZGAKELHSA-N 444.531 3.627 0 1 IHAF O=C1N(Cc2ccc(Cl)cc2)CCC12CCN(S(=O)(=O)c1ccc(F)cc1)CC2 64511913 OTFTUFNVVVIHAK-UHFFFAOYSA-N 436.936 3.683 0 1 IHAF Cc1c2c(n3c1CCCN1CCC[C@@H](C1)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71340420 PWJSZCCBSVIOCL-KRWDZBQOSA-N 434.584 3.862 0 1 IHAF COc1cc2nc(NCCCCO)nc(NCCCN(C)c3ccccc3)c2cc1OC 82130542 SKRBXNXXAWKRQL-UHFFFAOYSA-N 439.560 3.770 0 1 IHAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc(F)cc4)C[C@H]23)cc1 95868841 DOVAWVSUEVQMJN-MZKUHISZSA-N 444.506 3.612 0 1 IHAF CCOC(=O)c1ccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2C)cc1 100705167 RXIKAPPXGLIJJG-UHFFFAOYSA-N 436.493 3.686 0 1 IHAF CCOC(=O)[C@H](C#N)[C@@H](c1cc2ccc(C)cc2n2nnnc12)P(=O)(OCC)OCC 140076827 KNSPDSPQDFTRJO-SJLPKXTDSA-N 445.416 3.596 0 1 IHAF COC1CCN(Cc2nc(-c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)no2)CC1 165703757 ZWENTIQQBSUUEE-UHFFFAOYSA-N 433.512 3.895 0 1 IHAF C[C@H]1CN(c2cccc3cc(F)ccc23)CCN1CC[C@@H]1OCC2=CC(C(N)=O)=CC[C@@H]21 169355587 TZGHJRPUBWXMCC-XPEQFSOGSA-N 435.543 3.636 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169367844 KRNNSVFLMXRFAE-HKJQZYRSSA-N 426.513 3.724 0 1 IHAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 299883472 RKCZPRKMPFBBLP-SYYKKAFVSA-N 429.605 3.662 0 1 IHAF COC(=O)C1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1 587732477 MPQUMZQQNONCMS-CFMSYZGJSA-N 436.252 3.954 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587840887 NYAZQAAVKRECDF-BBATYDOGSA-N 439.350 3.534 0 1 IHAF COc1ccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1 587936602 VRXXKFBSGLRKKD-UHFFFAOYSA-N 449.532 3.926 0 1 IHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12 963093358 BMKMGZGTZHQKSB-NVVBAYIOSA-N 428.529 3.696 0 1 IHAF CN1CCc2c(Br)cccc2[C@@]12C(C(=O)O)=CN1CCCc3cccc2c31 963281605 SPCXPBOEZKTSGW-JOCHJYFZSA-N 425.326 3.915 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1 1772589839 FNWVXIWMXNKAKS-OAQYLSRUSA-N 432.973 3.555 0 1 IHAF CCN1C[C@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)nc4)ccc3n2)CC1=O 1772621785 XJBSPTFPPPHAOU-CQSZACIVSA-N 444.413 3.792 0 1 IHAF COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1 1857608413 OIJYSJZSPNJQBW-UHFFFAOYSA-N 439.519 3.755 0 1 IHAF COc1cc(CCCOC(C)=O)cc(-c2cc(CCCOC(C)=O)cc(OC)c2O)c1O 1857767042 DSACCKKATGVKIR-UHFFFAOYSA-N 446.496 3.773 0 1 IHAF CC=C(C)C(=O)OC[C@]1(O)C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2C[C@@H](O)[C@H]1C3 2356605571 LCNRKZPRBJXKGZ-DUJACBAZSA-N 434.573 3.695 0 1 IHAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C3CCC(F)(F)CC3)CC2)cs1 2356761689 VXOPUNQWUYUTEL-KRWDZBQOSA-N 429.577 3.615 0 1 IHAF O=C(NCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccccc1C(F)(F)F 95598632 NEMOGIJDMDWLLB-UHFFFAOYSA-N 432.446 3.828 0 3 IHAF O=c1cc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)[nH]c(=O)n1C1CCCCC1 198000211 RKQGWHFNXUXFSM-UHFFFAOYSA-N 439.947 3.570 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)N[C@@H](C)CN(C)C)cc1 4151895 LKHKTNPLLJKPTQ-VXWZWFMZSA-N 439.556 3.642 0 1 IHAF NC(=O)Cc1c(C2CC2)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12 13445969 MAYQVXCEHNKYHR-UHFFFAOYSA-N 442.452 3.541 0 1 IHAF O=C(/C=C/c1ccccc1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28338064 YPQCBLMXONCPEU-BOLDSZDNSA-N 429.760 3.894 0 1 IHAF C[C@H](CO)CCC[C@@H](C)[C@H]1CC(=O)C2=C3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 36426357 JOAPSFJTOPVEGH-MHEGHELOSA-N 448.644 3.626 0 1 IHAF O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1F)c1ccc2c(c1)OCO2 40430274 UUUSUGOZBNBBQR-UHFFFAOYSA-N 447.510 3.557 0 1 IHAF O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N1CCC[C@H]1CN1CCCC1 58583038 BDKNLPOMCCBPEW-QFIPXVFZSA-N 444.583 3.919 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4ccccc4c3)n2)C1 82081632 MJVUWJGNYHMQQJ-YADHBBJMSA-N 447.535 3.984 0 1 IHAF N[C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261149 ARGQHYFUQIQHEO-DHIUTWEWSA-N 449.016 3.648 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 100056977 ZPUMGYOKBMEWHV-IECBHUPTSA-N 447.560 3.806 0 1 IHAF NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2cc3ccccc3o2)c1 148448968 VPKBTAOMRLZVLN-UHFFFAOYSA-N 428.491 3.548 0 1 IHAF N=C[C@H](CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccn1 169694412 YCVAVQDQVKADCD-LJQANCHMSA-N 428.540 3.667 0 1 IHAF COc1cc(OC)cc(N(CC(C)(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204148438 IHWSMDNQFDZGTJ-UHFFFAOYSA-N 433.512 3.957 0 1 IHAF Cc1cc(N2C(=O)c3nn(C4COC4)c(C)c3[C@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261087794 CWZBKMRDRUFOGI-OAQYLSRUSA-N 448.914 3.826 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2ccc(C3CCCCC3)cc2)C1 299879706 LCRANMBOMIXCGK-NMNUPHIUSA-N 430.589 3.631 0 1 IHAF Cc1cnc(Cl)c2[nH]c(CNS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc12 586942500 WQRAYMSGMKWQSQ-UHFFFAOYSA-N 429.933 3.617 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(N)c(N)cc4[nH]3)cc2)c1C(F)(F)F 587115470 VVILYINLGPWGFK-UHFFFAOYSA-N 430.390 3.776 0 1 IHAF COC(=O)c1cc2[nH]c(-c3ccc(OC)cc3I)nc2cc1OC 587180769 ZYWVXMYVFOPZQB-UHFFFAOYSA-N 438.221 3.638 0 1 IHAF C[C@@H](CN1C[C@@H](C)O[C@H](C)C1)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657043 QYVOVSNKRZNNAV-ARFHVFGLSA-N 441.478 3.727 0 1 IHAF O=C([C@@H]1CCCN(c2ncccn2)C1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661933 UBLSKFJGWMZWHS-QGZVFWFLSA-N 429.455 3.549 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587772167 XXDAZNXSBSUZIP-MCMMXHMISA-N 448.380 3.929 0 1 IHAF Cc1nc([C@H](CN(C)C)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO 1772615935 GEYQUEAGYVQVDP-KRWDZBQOSA-N 436.940 3.764 0 1 IHAF Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N2COC[C@@H]2c2ccccc2)cc1 1772651700 HSKLQICXGDSRGL-JOCHJYFZSA-N 430.508 3.791 0 1 IHAF Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2F)c1 1857539083 YEHNNQAMZJLFIZ-UHFFFAOYSA-N 435.434 3.631 0 1 IHAF O=C(NC1CC1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 2356299379 BGAKYQBRRNZQRU-OEMFJLHTSA-N 427.552 3.601 0 1 IHAF C[C@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46C[C@@H](O)[C@]3(C)[C@@H]12 2356710816 VOQMBAJQSRMTML-HQRFBKFESA-N 444.612 3.888 0 1 IHAF Cc1nc2ccc(Nc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4o3)cc2s1 2625069 JZWAGBPUWIHJST-UHFFFAOYSA-N 430.511 3.510 0 3 IHAF CCCCc1ncc(CN[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 1552296 MAKQOQPMIFHNRJ-QFIPXVFZSA-N 435.524 3.758 0 1 IHAF COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(N)=O)cc21 2491930 LUPBNJYMPVXSLQ-NRFANRHFSA-N 439.556 3.679 0 1 IHAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1 9406775 PASPUVZOLRFBAG-SJLPKXTDSA-N 440.569 3.545 0 1 IHAF CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 16032654 SOZPWJVLFFYVJS-CJFMBICVSA-N 447.535 3.670 0 1 IHAF biogenic Cc1ccc(Cl)cc1N(C)C(=O)c1sc2ncnc(N3CCN(C)CC3)c2c1C 21636617 RLXMEQYDHAFIKG-UHFFFAOYSA-N 429.977 3.990 0 1 IHAF CCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCc1ccccc1)CC(=O)O 26749701 NQOSTVVTVYDONQ-QHCPKHFHSA-N 449.551 3.541 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(CCN1CCN(c3ccccc3OC)CC1)OCC2 27889275 ZYBAIWKLMLLPQJ-RUZDIDTESA-N 426.557 3.713 0 1 IHAF CC1([C@@H](C(=O)OCc2ccccc2)N2C(=O)C(C)(C)[C@H]2/C=C/c2ccccc2)OCCO1 28713319 MEDNQSZRVPCKGQ-UQECUQMJSA-N 435.520 3.812 0 1 IHAF COc1ccc(CN2CCc3sc(/C=C4/C(=O)N5C(C(=O)O)=CS[C@H]45)cc3C2)cc1 34717632 ZKKACLLQVNCVQU-VYBYYTRPSA-N 440.546 3.540 0 1 IHAF CC1=C(CC(=O)N2CCOCC2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 43118683 MKFLKXGMFHNZPR-BKUYFWCQSA-N 441.524 3.806 0 1 IHAF CN1C[C@@H](COc2ccc(NC(=O)c3cccc(CC(=O)O)c3)cc2)Oc2ccccc21 72114976 XBQDNUNBWGAMTQ-NRFANRHFSA-N 432.476 3.842 0 1 IHAF COc1ccc(-c2nc3c(NCc4ccc(C)cc4)ncnc3n2CCNC(C)=O)cc1 82179088 VYWNWFCQRJMMQG-UHFFFAOYSA-N 430.512 3.559 0 1 IHAF COc1cc(-c2nc(NC(=O)NO)c3c4c(sc3n2)CCCC4)cc(OC)c1OC 96922951 UCWDBJPGCYGKQE-UHFFFAOYSA-N 430.486 3.774 0 1 IHAF CCCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 118515280 GXVMPXYIYVWEHS-UHFFFAOYSA-N 447.988 3.540 0 1 IHAF Cc1noc2c1C[C@]1(CC2)Cc2ccc(-c3cccc(C#N)c3)cc2[C@]12N=C(N)N(C)O2 140617909 YWAQHHYDNPPGGE-LOSJGSFVSA-N 425.492 3.598 0 1 IHAF C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 141451444 XTWKGZGHOUXMKG-OLZOCXBDSA-N 429.496 3.909 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)[C@@H]1CCOC1 169044315 GSEFGWJFHUAOCL-FCEUIQTBSA-N 426.601 3.903 0 1 IHAF Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)ccc1N1CCOCC1 169322405 RWTQQVCGOHIJCM-UHFFFAOYSA-N 438.919 3.861 0 1 IHAF CCOC(=O)c1c[nH]c2ccccc2c1=Nc1ccc(NCCCN2CCOCC2)cc1 473152443 UCTPEQXARFGGLA-UHFFFAOYSA-N 434.540 3.711 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)C[C@@H]2C)c1 504531025 XZCQJZYHYNIVDU-KHXALCMKSA-N 438.612 3.791 0 1 IHAF biogenic COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2c1 586901380 HCXZDPLGMIERNN-UTKZUKDTSA-N 435.505 3.941 0 1 IHAF Brc1c[nH]c2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)nc-2n1 587000834 RYRKMHQVYPCAAD-OWOJBTEDSA-N 438.079 3.771 0 1 IHAF Oc1nc(S)nc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc12 587019160 GRKONAWTBJTPIK-UHFFFAOYSA-N 426.346 3.886 0 1 IHAF COCCN1C(=O)CC[C@H](c2nc3ccc(CCO)cc3[nH]2)[C@H]1c1ccccc1Cl 587062731 KGFYZSULWFSDFL-HTAPYJJXSA-N 427.932 3.845 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(CCc4scnc4C)c4ccccc41)[C@@H](C2)C3=O 587450125 DPURMBVTUFNSCN-BXKMTCNYSA-N 432.501 3.692 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@@H]12 587561994 WYTCKVPVXGBSTD-AUBMYDRESA-N 429.476 3.851 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=S)NCCSC)c(=O)c3ccccc23)c(O)c1 587671239 UKFBRRBQVWGYIR-UHFFFAOYSA-N 442.610 3.701 0 1 IHAF COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CCCCCF)P(=O)(O)O)cc2)cc1 653687978 CZWJAEJHLBICAX-IBGZPJMESA-N 445.449 3.674 0 1 IHAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(SC(F)(F)F)cc2)C3=O)n1 653749404 YQLIPOPPKTXWDI-UHFFFAOYSA-N 449.414 3.739 0 1 IHAF COCCOc1ccc([C@@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963028980 QXUSGZXUBHEBDO-SZNDQCEHSA-N 431.330 3.617 0 1 IHAF CC(=O)c1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)n(C)c1 963442437 CSYKGCXCXKAACJ-LADGPHEKSA-N 441.487 3.950 0 1 IHAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCC[C@@H]2F 1772627970 VKNIGNGTZIYLFI-IBGZPJMESA-N 426.561 3.936 0 1 IHAF CCc1cccc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)c1Cl 1857601647 ADGRZRHCVXPKAN-UHFFFAOYSA-N 439.991 3.882 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857651352 KVJXXDNXTCGJKY-BRNYJPRKSA-N 435.593 3.611 0 1 IHAF CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCN1CCN(c2ccncc2)CC1 1857771854 LKZQKRPHNDZEKJ-UHFFFAOYSA-N 435.524 3.599 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@@H](CC)[C]1C=CN(C)C=C1C(=O)O 2356305631 RXWMVSOCQYQEJU-RVTFAQLASA-N 436.569 3.840 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(F)cc3)c21 2458916 PVRVMEXQYXCTLC-UHFFFAOYSA-N 427.295 3.688 0 1 IHAF Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2 13815848 ZKAHRYLIFLDFJH-UHFFFAOYSA-N 434.495 3.616 0 1 IHAF O=C(O)[C@H](CCCCCCCc1ccc2c(n1)NCCC2)NS(=O)(=O)c1ccccc1 28371270 BZNJQSLXUULJOU-NRFANRHFSA-N 445.585 3.755 0 1 IHAF CC(C)NCC1CCN(C(=O)[C@H](NC(=O)c2ccc3cc[nH]c3c2)c2ccccc2)CC1 28957249 VRXBFEPQLCEOPB-XMMPIXPASA-N 432.568 3.876 0 1 IHAF CN1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)C(F)(F)F)c3ccccc32)CC1 36089434 UISZGTKWUGURNK-UHFFFAOYSA-N 437.853 3.711 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cc2ccccc2[nH]1 40395223 RKRFSLGRJVQJPW-JOCHJYFZSA-N 443.459 3.552 0 1 IHAF FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4[nH]cnc34)CC2)nc1 40976778 XPUXVKSBEIUMDI-UHFFFAOYSA-N 439.445 3.684 0 1 IHAF CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccnc2)C1 45286365 KDYQLCOJSHGDEY-VGOFRKELSA-N 429.524 3.903 0 1 IHAF C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)C[C@@H](C)N1CCO 58498998 BDWNJRSRLYRENU-SVMVAKDDSA-N 425.573 3.682 0 1 IHAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc([C@H]3CCCO3)c2)CC1 62224446 DGXDCVZUXDMTLV-RBZQAINGSA-N 444.522 3.503 0 1 IHAF COc1c(C(=O)O)c(O)c(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c2occc12 64553363 DTNLKCKCWGLGOH-UHFFFAOYSA-N 432.237 3.953 0 1 IHAF CCc1nc(C(=O)NCc2ccc(C(=O)NCc3cccc(OC)c3OC)cc2)cs1 82069752 YOCZNWDFZDLNKU-UHFFFAOYSA-N 439.537 3.583 0 1 IHAF Nc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081311 YJORYACTZYRBBQ-QGZVFWFLSA-N 435.553 3.638 0 1 IHAF C[C@H]1CNc2c(NCc3ccc(O)cc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82211394 OUCXJEKNEAUCPT-LBPRGKRZSA-N 447.322 3.669 0 1 IHAF Nc1cc(Cl)c(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1 84633838 NRNZCAGCZRAMRQ-UHFFFAOYSA-N 433.903 3.903 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(F)cc5F)cc4=O)nc31)[C@H]1CC[C@H](C2)N1 113222431 ANPVUPBHIBDWBO-OXQOHEQNSA-N 448.473 3.931 0 1 IHAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118921465 KAOJFOZHDGHQTP-FZDIWRPWSA-N 438.580 3.693 0 1 IHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5cc(CN6CCCC6)ccc5[nH]4)c3N)ccc2[nH]1 150012219 NDXXZPUMKRBNQB-UHFFFAOYSA-N 439.523 3.947 0 1 IHAF CCCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1OC 169709365 YNYWNCFHVIGOMS-LAUBAEHRSA-N 426.561 3.791 0 1 IHAF N#Cc1ccc(OCC(=O)O)c([C@@H]2c3scnc3CCN2C(=O)OCc2ccccc2)c1 206851220 FSDLGAFDVDPQQR-OAQYLSRUSA-N 449.488 3.762 0 1 IHAF CC(C)C[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1 207739228 JNWQBXIJVLIUBQ-SFHVURJKSA-N 431.487 3.633 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4c5ccccc5OC(C)(C)[C@@H]4O)ncc23)ccn1 261074956 ASZHNYYYLDIBQE-FCHUYYIVSA-N 444.495 3.723 0 1 IHAF FC1(F)Oc2cc3nc(-c4ccc5ncc(I)n5c4)[nH]c3cc2O1 587188751 WEHJBUAYQKYIHX-UHFFFAOYSA-N 440.147 3.804 0 1 IHAF COc1cc(Br)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCC(=O)O 587377958 QUXVWQDGYAMDSJ-OAHLLOKOSA-N 436.258 3.518 0 1 IHAF CCOC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)CC(=O)c2cc(C)cc(N)c2O1 587394781 JADSQPJZUAGXBG-VOIUYBSRSA-N 446.544 3.882 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)Nc2cc(OC)cc(Br)c21 587460152 RUPMXTYGRVDGLZ-FQEVSTJZSA-N 432.270 3.929 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(C(F)(F)F)cc1)C(O)O 587550669 VWYXVIWOGQFVFS-UWJYYQICSA-N 432.350 3.579 0 1 IHAF Cn1c(C(F)(F)C(=O)O)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587551230 YVCYVCLYZMXYHU-UTKZUKDTSA-N 429.375 3.784 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccccc2F)N[C@@H](C)Cc2ccc(F)c(Br)c21 587725425 DKKFRPGAJJWIJP-YBTHPKLGSA-N 438.268 3.637 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cccnc1N)N2C(=O)OC(C)(C)C 962713173 UGKZAOKGWZRDOD-FDDCHVKYSA-N 427.476 3.544 0 1 IHAF COc1cc(CNC(=O)OC(C)(C)C)ccc1[C@@H]1NC[C@@H]2CC(=O)N(C)c3cccc1c32 963033163 QBCXQMOMHPAZLR-HJPURHCSSA-N 437.540 3.863 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)c1ccc(-c2cnccc2OCC2CCNCC2)cc1 1772601346 QWJXDTZLISNOEH-UHFFFAOYSA-N 441.535 3.933 0 1 IHAF C[C@]1(Nc2ccc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772653091 BBHURGNHPCELRC-PXNSSMCTSA-N 430.434 3.834 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ncccc2C(F)(F)F)C1=O 1857550110 QVSZFVNYJYNUGG-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF CC(C)COc1ncc(Oc2nccc3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl 1857562407 AMKPKSZQHZTGRM-UHFFFAOYSA-N 449.916 3.800 0 1 IHAF COC(=O)CCC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2[C@@H](CC(C)C)NC(=O)[C@@]21C(=O)CCC(=O)O 2356326036 UBYJJKLHALKIBE-BNSLUHPCSA-N 447.572 3.679 0 1 IHAF CC(=O)O[C@@H]1[C@H](O)C[C@H](C)[C@@]23C[C@@H](C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356378696 TWJNBXBSOPSJCB-XUEPOLQWSA-N 442.552 3.908 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@]2(C)[C@H]3C(=O)C[C@@H](C)[C@H]2[C@H]3C1(C)C 2356516600 CQZOYFMPGUUHHJ-XOUGAYCNSA-N 434.573 3.700 0 1 IHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@H](O)C[C@H]3C2=O)[C@]1(C)CCO 2356800524 RBUXQUOKORXZMC-CBELIJKBSA-N 438.649 3.562 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)cc1F 4050600 MBSPRCNTKDYRLS-RBBKRZOGSA-N 443.906 3.700 0 1 IHAF Nc1ccc(C[C@H](C(=O)O)c2cn(-c3ccc(NC(=O)Nc4ccccc4)cc3)cn2)cn1 13985365 NPENPHRKLALGHB-FQEVSTJZSA-N 442.479 3.904 0 1 IHAF O=C1NC(=O)[C@H](Cc2ccc(OCc3nc4cccnc4n3-c3ccccc3)cc2)S1 26835056 LKUVVODKVVKSRI-IBGZPJMESA-N 430.489 3.894 0 1 IHAF O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1 27197984 PYMSCFFQHVXABZ-UHFFFAOYSA-N 426.586 3.518 0 1 IHAF COc1ccc(CCNC[C@H](O)COc2cccc3c2[C@@H]2CCCCC[C@]32O)cc1OC 27880399 DZPPRXOVUPKCCT-CUVVAGTFSA-N 441.568 3.525 0 1 IHAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCF)CC2 28656385 QVRVXSZKCXFBTE-UHFFFAOYSA-N 444.547 3.929 0 1 IHAF CS(=O)(=O)c1ccc(-c2nc([S@@](=O)Cc3ccccc3)cc(C(F)(F)F)n2)cc1 29132827 PTZIKSYGOJOODQ-MUUNZHRXSA-N 440.468 3.874 0 1 IHAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc5ccccc45)CO[C@@H]32)cc1 36362962 CCXOYMRBSCHDKE-ZFFYZDHPSA-N 447.535 3.779 0 1 IHAF biogenic COc1cc(CNC(=O)c2c(-c3ccccc3)c3ccccc3n3nnnc23)cc(OC)c1 40863485 KRTWVGJSCCFWEQ-UHFFFAOYSA-N 439.475 3.892 0 1 IHAF COCc1cc(/C=C2\NC(=S)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1 45357833 KLKHAUGRSKRYTL-MOSHPQCFSA-N 426.538 3.643 0 1 IHAF Nc1ccc(-c2nn3c(-c4ccc(S(=O)(=O)c5ccccc5)cc4)nnc3s2)cc1 66252465 SNHRMDZSNORWKB-UHFFFAOYSA-N 433.518 3.935 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccsc1)[C@H](c1ccccc1)CN2 82208680 SAGIDWKNGVGOJW-FQEVSTJZSA-N 430.533 3.747 0 1 IHAF COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc1OC 95921114 YLSKPWFLSHNDEO-UHFFFAOYSA-N 435.488 3.654 0 1 IHAF in-vitro O=C(NCc1cccnc1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 148361848 HWPOSMAVWYGBQQ-UHFFFAOYSA-N 441.535 3.518 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-c4ncccc4F)C[C@@H]3C2)n1 167099560 VWZASIBBAHJVLX-IAGOWNOFSA-N 435.478 3.642 0 1 IHAF O=c1nc(OC[C@H]2CCCO2)cc2n1CCc1cc(OCCOCc3ccccc3)ccc1-2 209698130 VSDJYYXAMOMJIM-JOCHJYFZSA-N 448.519 3.620 0 1 IHAF CS(=O)(=O)Nc1nnc2cc(COc3ccc(Cl)c(Cl)c3)c(C3CC3)cn12 222798374 XLCJRUIKGPCZSQ-UHFFFAOYSA-N 427.313 3.864 0 1 IHAF CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)[C@H](O)[C@H]3O[C@@]312 238762583 HERMHVZPYIFSGV-UWVJHAIJSA-N 442.552 3.577 0 1 IHAF Cc1cc(N2C(=O)c3c(c(CO)nn3C3CC3)[C@@H]2c2ccc(Cl)cc2)cn2c(C)nnc12 261149936 OQBRSKHYDQIBJE-FQEVSTJZSA-N 448.914 3.773 0 1 IHAF CCOC(=O)[C@@]1(CC(N)=O)CCCc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 586996153 NBWFONJTLOSFQC-AREMUKBSSA-N 428.488 3.767 0 1 IHAF O=S(=O)(c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)C(F)(F)F 587041762 PGIBGSJZHNJGHY-HOTGVXAUSA-N 427.473 3.803 0 1 IHAF O=C1COc2cc3[nH]c(-c4ccccc4NS(=O)(=O)c4ccc(F)cc4)nc3cc2N1 587169911 FQMCXVNKQSRTPP-UHFFFAOYSA-N 438.440 3.501 0 1 IHAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c(F)c2[nH]1 587201676 ASGPAMGZACHBCD-ZDUSSCGKSA-N 436.237 3.907 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cc(OC)ccc2OC)CC(=O)c2ccc3c(c2O1)CCCC3 587521192 BHYLYNZTIHTOBL-RUZDIDTESA-N 438.476 3.576 0 1 IHAF Cn1cc(Br)cc1C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656961 NYUVKQUXJPEIER-UHFFFAOYSA-N 426.245 3.992 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754362 JMVSCVBGVPHKPL-NNDDWHDWSA-N 427.358 3.982 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@@H]3CCC(F)(F)C3)n2)cc1OC(F)F 653679838 ZMGKKKREYUEXAS-WXHSDQCUSA-N 439.413 3.603 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(c1cn(C)c(C)n1)N2C(=O)OC(C)(C)C 962701463 CLPNYGRLGYHYNB-DNQXCXABSA-N 443.519 3.782 0 1 IHAF Cc1ccc(S(=O)(=O)c2ccccc2[C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)cc1 962935438 ZKXDUCBYQDQGNY-SANMLTNESA-N 448.588 3.939 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]1C2 1857548630 FTNKYROKGZYOEU-JSGMTKEVSA-N 428.525 3.760 0 1 IHAF COc1ccc2cc3[n+](cc2c1OC(=O)c1ccncc1)CCc1cc2c(cc1-3)OCO2 1857549545 BVSGAYPCHVQYGU-UHFFFAOYSA-N 427.436 3.702 0 1 IHAF COc1ccc(-c2c(C)sc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc23)cc1OC 1911570604 HCIGDXILZJPYQS-MRXNPFEDSA-N 426.542 3.707 0 1 IHAF CCOC(=O)c1c[nH]c2ccc(-c3ccncc3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911586243 HFXNHAAKPNGZAC-UAPYVXQJSA-N 433.556 3.823 0 1 IHAF CC1=C2[C@H](O)C(=O)O[C@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@]1(C)[C@@H]2CO[C@@H]1CC(=O)C2(C)C 2356809351 AQFZUFYZQOXSAZ-SVILIUCRSA-N 428.525 3.992 0 1 IHAF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1ccc(OC)cc1OC 776888 SKDAUEQSQOKBBC-OAHLLOKOSA-N 426.469 3.535 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(F)cc1Cl 4050474 GSWJCKQSRYLTSC-RBBKRZOGSA-N 443.906 3.700 0 1 IHAF COC(=O)c1ccccc1-c1ccc(CNC(=O)C(C)(C)NC(=O)CC(F)(F)F)cc1 13681579 VXWUBIQOYBQHGZ-UHFFFAOYSA-N 436.430 3.604 0 1 IHAF CN(C)CCOC(=O)/C=C/[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 26824436 LLIUJEHOUCQWGP-ZUSQELBCSA-N 433.633 3.782 0 1 IHAF O=C1NCCCC[C@H]1N(Cc1ccc2ncccc2c1)S(=O)(=O)c1ccc(Cl)cc1 71331770 PLURMHOXMZQLMZ-OAQYLSRUSA-N 443.956 3.748 0 1 IHAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081647 NIGANRNIZXCUFU-INIZCTEOSA-N 430.574 3.622 0 1 IHAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(CNc2cccc(Cl)c2)cc1 140138773 LGBFZKYXRAGZNO-RXGLGVBBSA-N 447.922 3.650 0 1 IHAF Cc1ccc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)nc1 167115380 QCVWIYXONONVND-KDURUIRLSA-N 431.515 3.811 0 1 IHAF COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(Cl)c(=O)c(O)c2C1=O 203919737 BIAFTGGPRXGZMK-LJQANCHMSA-N 438.911 3.683 0 1 IHAF CC(=O)N[C@@H](Cc1nc2c(Br)ccnc2[nH]1)c1ccc(Br)cc1 586983946 BAAJMJFTZOFETC-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF Nc1ncc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c(-c2ccccc2Cl)n1 587061626 WMBSWQUKXFWAIT-UHFFFAOYSA-N 444.886 3.982 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](N)C(C)(C)C)[nH]c4c3)cc2)CC1 587259477 SDCZKANNGTTXHS-JOCHJYFZSA-N 434.588 3.609 0 1 IHAF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 587560270 DRABQZPCTWWBAJ-ARPBJRTHSA-N 449.551 3.794 0 1 IHAF COc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)nc1OC 587771488 SWABPCGLPMONCD-OVWNDWIMSA-N 425.298 3.807 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(C)nc21 587771967 UVLUREVEWMZHNB-LAJNKCICSA-N 446.320 3.878 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSc2nc(O)cc(O)n2)(C2CC2)N1 587842230 DDZOVGQMLQIGOD-LZVRBXCZSA-N 440.338 3.721 0 1 IHAF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@@]21N[C@@H](C)Cc2c(OC)ccc(OC)c21 963636334 QEHQKGVLQZSAKT-ODCWNRFASA-N 441.524 3.595 0 1 IHAF O=C(Nc1cc2[nH]nc(OC3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1 1772575705 QSGMSKORHAPUKJ-QGZVFWFLSA-N 447.442 3.618 0 1 IHAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 1857601125 RJHZJSVRHVAVEE-SFJWVRJRSA-N 448.556 3.672 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@H]2O)cc1 2356322900 CYBWPIUPVOYFFD-OYRHQHFDSA-N 438.524 3.600 0 1 IHAF CC(=O)O[C@@H]1CC[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)[C@H]3O 2356604050 OQECEDMGMJXABR-CBMWVAIZSA-N 442.552 3.908 0 1 IHAF CC1=CC[C@@H]2C(C(C)C)=C(O)C(=O)O[C@]2(C)CCC(C)=C2OC(=O)[C@@H]3[C@@H]2[C@@H]1O[C@]3(C)O 2356616623 ZYNQCKBOMKMPRM-GRWCTJDJSA-N 432.513 3.687 0 1 IHAF COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1 36384315 XTXPWOGJPCFOBD-HRAATJIYSA-N 442.462 3.917 0 3 IHAF CN(CCc1ccccc1)C(=O)Cc1cc(OCC(=O)O)cc(OCc2ccccc2)c1 3806453 MXONDDLPFACAOT-UHFFFAOYSA-N 433.504 3.973 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1 4296421 ADLMKZIZVZATNZ-ZFGLAFRWSA-N 445.947 3.515 0 1 IHAF CCN(CC)CC[C@@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C 5941594 LVUSWLJQTCCSJM-HKUYNNGSSA-N 435.012 3.990 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@]3(O)C(C)(C)OC(=O)CC[C@]3(C)[C@@H]1C2 13374487 GEOMINBWFXSCOW-RGWZMNCVSA-N 444.524 3.631 0 1 IHAF in-man C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H](C)CN1 13796206 GAQHMGYYEGQCRH-UONOGXRCSA-N 445.951 3.603 0 1 IHAF CCOC(=O)Cc1cc(Br)c(OC(=O)c2ccncc2)c(Br)c1 64527235 SEXPESKAHYSNBH-UHFFFAOYSA-N 443.091 3.931 0 1 IHAF COc1nc(NCCc2ccc(Cl)cc2Cl)cc(N2CCC(C(=O)O)CC2)n1 66104680 BYAWAXOLOBCSIC-UHFFFAOYSA-N 425.316 3.748 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=O)Nc2ccccc2F)cc1 72176993 OEHRLBDRTYCNHM-GOSISDBHSA-N 428.489 3.826 0 1 IHAF CCN(C)Cc1ccc(N2CCC(NC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1 95579031 XWDMSWUZBOPIGQ-UHFFFAOYSA-N 429.568 3.994 0 1 IHAF O=C1N[C@H](c2ccccc2)COCc2cn(nn2)CC[C@@H]1Cc1ccc(C(F)(F)F)cc1 95661275 KTOVIRYPPALXRS-NQIIRXRSSA-N 444.457 3.934 0 1 IHAF C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccccc4)nc32)C1 103287251 JKMKVANXOAOXAM-NRFANRHFSA-N 440.507 3.954 0 1 IHAF O=C(NCc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1cccc(Cl)c1 103303099 MBAFXUKPARBNKZ-UHFFFAOYSA-N 429.814 3.976 0 1 IHAF CN1[C@@H]2CC[C@@H]1c1c(n(C)c3nc(-n4ccc(OCc5ccccc5)cc4=O)ccc13)C2 113218701 MOSVKKKFWWALMP-WIYYLYMNSA-N 426.520 3.995 0 1 IHAF Cc1nc(C)c(C2CC2)nc1-c1cc2nc(N3CCCC3)cc(NC3CCOCC3)n2n1 118908544 PDBSUFZTMYZVEX-UHFFFAOYSA-N 433.560 3.872 0 1 IHAF C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ncccn2)c2n1CCCC2)c1ccc(F)cc1 146146243 GXCSTYNJLRLLAF-HZPDHXFCSA-N 435.503 3.736 0 1 IHAF CCc1nn(C)c2c1CN(c1ncnn3c(C)nc(-c4ccc(F)cc4Cl)c13)CC2 169711752 ORZFWUAYZNSYIY-UHFFFAOYSA-N 425.899 3.751 0 1 IHAF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC)[C@H]1c1c(F)cccc1Cl 169726944 SDDLRWPVGZJTTG-LPHOPBHVSA-N 433.867 3.540 0 1 IHAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc(Cl)c2[nH]1 586930935 VZSBVPTVAOBNNM-UHFFFAOYSA-N 430.711 3.514 0 1 IHAF O=C1Nc2cc(Cl)ccc2S[C@@H]1Cc1nc2ccc(CN3CCOCC3)cc2[nH]1 587044091 YXSKXQBFSLUKSQ-LJQANCHMSA-N 428.945 3.704 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587609045 BDKLDCDQTPITSV-MHECFPHRSA-N 445.500 4.378 0 1 IHAF COc1ccc2c(c1)OC(c1ccc(O)cc1)=C[C@@]21NCCc2ccc(C(=O)N(C)C)cc21 962923680 JFPIVUHAMBBCCQ-HHHXNRCGSA-N 442.515 3.925 0 1 IHAF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CN3CCCC3=O)c2)[nH]1 1857593094 QSTPCOZRCXVIBD-UHFFFAOYSA-N 425.489 3.561 0 1 IHAF O=S(=O)(c1ccccc1)N1CCN(C(=S)SCc2nc3ccccc3s2)CC1 1911570933 XIHZANKOEYDTAL-UHFFFAOYSA-N 449.648 3.821 0 1 IHAF COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2 2356356544 ZYNLNKHTPOEPDQ-RCRWHXNUSA-N 438.432 3.785 0 1 IHAF COC(=O)[C@@H]1C[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H]1c1cc(OC)c2c(c1)OCO2 2356405653 ZQUCLQNHKUVQMD-ZSDSOXJFSA-N 430.453 3.510 0 1 IHAF 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[C@]32O)C1 2356678563 LBCHFNLTCYDMJC-STUBGMFKSA-N 432.557 3.743 0 1 IHAF COC(=O)[C@H](O)CC(C)=CCC[C@@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356719213 QPDZPWIKRHCGIW-PGRDOPGGSA-N 447.572 3.799 0 1 IHAF Cc1c(Cl)cccc1S(=O)(=O)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590402 YRDVXQHMKYXHOV-ABAIWWIYSA-N 429.300 3.865 0 3 IHAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cccc2ccccc12 767767 CUZFFJJUVSFTGN-AOHZBQACSA-N 427.504 3.717 0 1 IHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)cc1F 4040788 GEYJZLNVFUKCOD-BSIFCXSSSA-N 433.911 3.524 0 1 IHAF Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 13835851 YRRVEDQQANFYHX-NLFFAJNJSA-N 443.538 3.673 0 1 IHAF CCC[C@@H](C)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 20581083 UERBHPFKDZIVMC-GFCCVEGCSA-N 437.509 3.917 0 1 IHAF O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCC2(CC1)OCCO2 27553276 RDCFOCHNIDSNRC-KRWDZBQOSA-N 427.372 3.756 0 1 IHAF COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 28647677 BLXJJXHYOKCIGM-RBZQAINGSA-N 444.487 3.751 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5ncoc5c4)CC3)nc(N)n2)cc1 40847950 QXLXFNOGSJWFFY-UHFFFAOYSA-N 443.507 3.819 0 1 IHAF CC(C)NC(=N)c1ccc(OCCCCCOc2ccc(C(=N)NC(C)C)cn2)nc1 43075523 RCSZXCNAOBBSQG-UHFFFAOYSA-N 426.565 3.751 0 1 IHAF O=C1CC(c2ccccc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1 72142318 ODTONMYKXOZWKB-UHFFFAOYSA-N 425.960 3.785 0 1 IHAF CN1CCN(C(=O)N2CC(O[C@H](c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1 73293232 XFOVJUTVLYZJKU-LJQANCHMSA-N 435.355 3.546 0 1 IHAF CSCC[C@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@@H]1CCCO1 82194041 IRUFMAKPVSBHAR-ROUUACIJSA-N 448.614 3.597 0 1 IHAF Cc1nc2ccccn2c1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O 96173108 IWZSLLMIQLHQLK-UHFFFAOYSA-N 440.551 3.995 0 1 IHAF COc1ccc(CN(CCCN2CCOCC2)Cc2ccc(Br)cc2)cc1O 103277504 WIKSFFGAGVJEJA-UHFFFAOYSA-N 449.389 3.888 0 1 IHAF COc1ccc([C@@H](C)NC(=O)COc2cc(C(F)(F)F)c3c(C4CC4)nn(C)c3n2)cn1 117511300 UKGSBPIAOPOOHI-LLVKDONJSA-N 449.433 3.524 0 1 IHAF S=C1N=C(c2ccc(Br)cc2)C[C@@H](c2cc3ccccc3n3nnnc23)N1 139226554 YHDYOKULCIVSOB-INIZCTEOSA-N 437.326 3.849 0 1 IHAF N[C@@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CC[C@H]1F 142976995 LPHDIQKURFDTPO-RHSMWYFYSA-N 439.445 3.689 0 1 IHAF C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O 219960637 AVROBGCULUIOHS-QBRBXANFSA-N 432.598 3.767 0 1 IHAF in-vitro Cc1cc(-c2ccccc2)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)nc2n1 230504087 RZQVZONKHSOLHN-UHFFFAOYSA-N 446.536 3.781 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@](C)(O)CO2 256421913 ILVZNZHXRYGRGV-CAQLCXAHSA-N 448.644 3.880 0 1 IHAF endogenous,in-man CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC[C@H]4CC4(F)F)c3)C2)cc1 261146299 NYUDTEMDIGEGOT-RRMPHLOHSA-N 431.483 3.970 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C)c(Cl)cc3[nH]2)C(C)C)cc1 586932821 JFFVNFURLVUGDT-HXUWFJFHSA-N 448.976 3.836 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(N4C(=O)C=CC4=O)cc1)[C@@H](C2)C3=O 587435176 DHDGAGSGQVKEPB-IDISGSTGSA-N 437.451 3.816 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)C(=O)OCC)(c1ccc(OC)cc1)CC2=O 587477076 HQLNQMYZUBAFHZ-DEOSSOPVSA-N 426.465 3.736 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnn(CC)c3)c(=O)c3ccccc23)c(O)c1 587667027 GFFJBHRDAGBFRS-UHFFFAOYSA-N 431.496 3.520 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccc(F)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587733439 RFPZHJCUEYKTBK-PRWKNARSSA-N 438.268 3.637 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@H](c1ccc(F)cc1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636378 WRZXURBCRICEMK-VQTJNVASSA-N 428.460 3.946 0 1 IHAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)cc2)C[C@@H]1c1cccs1 1772575229 NIESQQKYNXGNFU-GOSISDBHSA-N 439.002 3.616 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cccnc2)c1 1772596061 FGPVGVVPKPEBCH-QGZVFWFLSA-N 444.413 3.866 0 1 IHAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1nc2c(C(F)(F)F)cccc2s1 1772631523 BFIZECVDQHGVOS-ZDUSSCGKSA-N 440.447 3.509 0 1 IHAF CCCCc1ccc(-n2c(=O)n3n(c2=O)[C@@H]2C(=CC3)C(C)(C)Oc3cc(O)ccc32)cc1 1772643297 MIXPWAMZPZUKCH-QFIPXVFZSA-N 433.508 3.549 0 1 IHAF CN(C)CCCn1cnc2c1ncn1c(NC(C)(C)C)c(-c3ccc(N(C)C)cc3)nc21 1857568341 AVULTLQFCJLZBM-UHFFFAOYSA-N 434.592 3.974 0 1 IHAF Cn1c(=O)c2c(-c3ccc(Cl)cc3)c(N)c(-c3ccc(Cl)cc3)nc2n(C)c1=O 1857634672 VNPRLONLFGDHQL-UHFFFAOYSA-N 427.291 3.855 0 1 IHAF CCn1c([C@H](CCCNC(=N)CF)NC(=O)c2ccccc2C(=O)O)nc2ccccc21 1857760931 FSWVLQGDQDAXJO-SFHVURJKSA-N 439.491 3.542 0 1 IHAF COC(=O)[C@@H](O)CC(C)=CCC[C@H](C)C=CC=C(C)CCCC1=CCN(CC(=O)O)C1=O 2356719212 QPDZPWIKRHCGIW-GCJKJVERSA-N 447.572 3.799 0 1 IHAF COc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1OC 61935964 UFKOEFXJNVDRGB-UHFFFAOYSA-N 447.539 3.945 0 3 IHAF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C[C@H]1O[C@@H](c3ccco3)O[C@]12C(=O)CO 27076961 PMXJDMUVTFCSPF-DOACURFCSA-N 426.509 3.746 0 1 IHAF CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1 40475250 FXFIRGYQADSTIQ-YIIOKNAHSA-N 436.976 3.797 0 1 IHAF CC(C)(C)c1ccc(-n2ncc3c2CCC[C@H]3NC(=O)c2ccc3c(c2)no[n+]3[O-])cc1 45261692 NCGKZLDBMHCUQN-LJQANCHMSA-N 431.496 3.752 0 1 IHAF O=C1C(=O)N(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2cc(Cl)ccc21 45357629 XTKZJDXOPQSNHN-UHFFFAOYSA-N 441.318 3.851 0 1 IHAF NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21 63298087 IJNGXROUMFEKDB-UHFFFAOYSA-N 439.504 3.924 0 1 IHAF COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1 66251580 RNXYMZNGMNWKMC-UHFFFAOYSA-N 441.572 3.599 0 1 IHAF COCCn1c(-c2ccc(O)c(OC)c2)nc2c(NCCc3ccc(F)cc3)ncnc21 82187043 IEMIXKPKUFTQBR-UHFFFAOYSA-N 437.475 3.648 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3cccs3)ncnc21 82190270 HDGAUDHQEONSAX-UHFFFAOYSA-N 433.541 3.574 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(CC2CC2)C1 95796324 LWLKJGUACUOZJJ-DEOSSOPVSA-N 431.580 3.700 0 1 IHAF OC[C@H](O)CN1[C@@H](CCc2cc(F)cc(F)c2)CC[C@H]1CCc1cc(F)cc(F)c1 96269927 QRZWTDJZTKQDMM-XPWALMASSA-N 425.466 3.995 0 1 IHAF COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(N)[C@H](C2)N(CC2CC2)CC[C@]314 100878989 FMWAPMNLTHJZRN-OAHAWELDSA-N 427.548 3.842 0 1 IHAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 118921463 KAOJFOZHDGHQTP-VCMVERTLSA-N 438.580 3.693 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3cc4c(C=O)ccc(OC)c4o3)nc2c1 586903329 ISIVKTBUNRBQOP-UHFFFAOYSA-N 427.482 3.828 0 1 IHAF CCS(=O)(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587004386 UJLKDSHBBPLFFB-LLVKDONJSA-N 449.326 3.754 0 1 IHAF CC(C)COc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1Br 587259041 CWSPMWOVKRXILL-HNNXBMFYSA-N 431.334 3.702 0 1 IHAF CCOC(=O)CC1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345058 DQEGSEMXNIJLGE-OAQYLSRUSA-N 430.428 3.535 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@@](C)(C(=O)OC)C1 587488650 RKKMWBMPIWUKNT-DHIUTWEWSA-N 433.501 3.621 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](Cn2cncn2)(c2ccc(F)cc2F)N1 587724371 HKIXBOQRHFWBCV-WYRIXSBYSA-N 437.263 3.936 0 1 IHAF Cn1c2ccccc2c2nc(OCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21 1772650950 PZMUOLZSIHSJFX-UHFFFAOYSA-N 430.508 3.705 0 1 IHAF Cc1ncc(-c2cc3c(C)[nH]c(=N)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1 1857758478 HHBBCKXNKNEFRQ-UHFFFAOYSA-N 429.502 3.723 0 1 IHAF 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[C@]32O)C1 2356678562 LBCHFNLTCYDMJC-PVVPJQGZSA-N 432.557 3.743 0 1 IHAF COc1ccc([C@H]2CC(=O)N(CC(=O)N3CCCC3)c3ccccc3S2)cc1OC 16959698 JCFOCIYPWZGWLR-OAQYLSRUSA-N 426.538 3.896 0 1 IHAF CCN(CC)C[C@@H](O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 21289253 RNIMVALSZBLGMI-INIZCTEOSA-N 445.365 3.646 0 1 IHAF O=C(/C=C/c1cccs1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl 28133398 VKBGJCJJPQDNTE-KTRBRXNASA-N 435.789 3.955 0 1 IHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@H]2[C@@H]1O 36355149 PJHXIEPGWWRHRI-CWQKOJKHSA-N 443.613 3.657 0 1 IHAF biogenic Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3C)c2n(C)c1=O 64416823 AOSIPYQGOSUFPT-UHFFFAOYSA-N 443.482 3.706 0 1 IHAF CC1(C)C[C@H](NC(=O)Nc2ccc3c(c2)NC(=O)N(CCO)C3)c2cc(F)ccc2O1 143554146 RLYUAXKIPPXRPQ-SFHVURJKSA-N 428.464 3.589 0 1 IHAF O=S(=O)(NCC1CC1)c1ccc(Nc2ccc3c(c2)OCCO3)cc1C(F)(F)F 146155401 LBPDHYFBYQARGS-UHFFFAOYSA-N 428.432 3.909 0 1 IHAF Cc1csc2ncnc(Nc3cn[nH]c3C(=O)Nc3ccc(CN4CCOCC4)cc3)c12 205806517 VBQONCXEWJGAOC-UHFFFAOYSA-N 449.540 3.551 0 1 IHAF CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 299811070 SZIFJRXVCTUWCP-JTHBVZDNSA-N 428.916 3.936 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1 299878487 JDTPPNWNRDITKC-CMGIJEPMSA-N 443.496 3.806 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2c1 586901379 HCXZDPLGMIERNN-LAUBAEHRSA-N 435.505 3.941 0 1 IHAF O=C1COc2cc3[nH]c(/C=C\c4cc(Br)c5c(c4)OCCO5)nc3cc2N1 587000563 HVIHBSLERGKREV-UPHRSURJSA-N 428.242 3.598 0 1 IHAF O=C(Nc1nc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)cs1)c1cccs1 587019405 LKHQXZXRTQVOOA-UHFFFAOYSA-N 439.566 3.756 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3c(C(=O)OC)ccnc3[nH]2)c1 587048220 HAXHTNVNKPZUKK-UHFFFAOYSA-N 443.891 3.708 0 1 IHAF COC(=O)c1ccnc2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc12 587053570 DJDPHTQVPMDYBX-UHFFFAOYSA-N 429.263 3.928 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(N3CCC(C)CC3)nc3ccc(C)cn3c1=O)O2 587396119 WZDLQPQUQYUGNP-FQEVSTJZSA-N 432.524 3.836 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587724061 ZDGKQCYBQUGEHD-DYBLOJMWSA-N 430.268 3.898 0 1 IHAF CC1(C)Cc2ncnc(N)c2[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962959922 RJGAANWQXBWZCR-JOCHJYFZSA-N 432.490 3.945 0 1 IHAF O=C(CCN1C[C@H]2CC[C@@H]2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857601705 JYJAHTDEMUJPDZ-ZIAGYGMSSA-N 439.610 3.736 0 1 IHAF CCc1ccc(N2CC=C(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 1911580464 NVIHFYAZKRUZSV-UHFFFAOYSA-N 445.552 3.949 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@H](O)[C@@]2(C)[C@H]3C(=O)C[C@H](C)[C@H]2[C@H]3C1(C)C 2356516598 CQZOYFMPGUUHHJ-VLKJKFQGSA-N 434.573 3.700 0 1 IHAF CCOc1ccc(NC(=O)c2ccc(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(N)c2)cc1 9490790 JPCOWQJOPHVNBS-MJGOQNOKSA-N 444.535 3.705 0 3 IHAF CNC(=S)N(CCCOC)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 2489224 LJZSWTOBTAIINR-LJQANCHMSA-N 433.618 3.758 0 1 IHAF Cc1nnc(N2CCC[C@@H](C(=O)NCc3ccccc3)C2)c2nn(-c3ccccc3)c(C)c12 8594617 LJUDZHDNMYJPJU-OAQYLSRUSA-N 440.551 3.965 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)NCc1ccccc1Cl 8604560 WMVJIXBCSIPUCJ-LLVKDONJSA-N 426.826 3.593 0 1 IHAF O=C(Nc1ccccc1)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc4ccccc34)CO[C@H]21 25226914 ALKNKRYWPZOCDK-CLAROIROSA-N 433.464 3.745 0 1 IHAF biogenic COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1)CC31CCN(C(C)=O)CC1 95663764 AKSMYUMYSVKSJR-HSZRJFAPSA-N 433.552 3.606 0 1 IHAF CN1c2ccc(Br)cc2[C@H]2[C@H](CCN2C(=O)Nc2ccc(F)cc2)[C@H]1CO 95878127 GRWHDEVQXYWGPB-ATZDWAIDSA-N 434.309 3.994 0 1 IHAF Cc1ccccc1[C@@H]1CC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 101633292 SRUGIIASNQGEED-FQEVSTJZSA-N 431.458 3.636 0 1 IHAF COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3nnc[nH]3)c3nccnc23)c1Cl 115294058 GUXKYAZQWYOSOJ-UHFFFAOYSA-N 445.266 3.991 0 1 IHAF O=C(c1ccccc1-c1ccccc1)N1C[C@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@@H]2C1 116821890 DHUXGFAIUQGLHZ-SFTDATJTSA-N 436.519 3.742 0 1 IHAF Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(OC3CCOCC3)n2n1 118826741 PTBPZEFWJQZLHT-UHFFFAOYSA-N 430.512 3.806 0 1 IHAF O=C(c1nc2ccccc2n1CC(F)(F)F)N1CC(c2nccnc2N2CCCCC2)C1 145464477 IJVIXJWAHZPROF-UHFFFAOYSA-N 444.461 3.619 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261172295 TYNKIQOOPJQSPH-KLHJMIIUSA-N 431.483 3.970 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc([C@@H](N)N=O)cc4[nH]3)CC2)cc1 586954423 CARNHMNYAZGLFR-NRFANRHFSA-N 441.557 3.978 0 1 IHAF O=C(Nc1nc(Cc2nc3cc(Br)ncc3[nH]2)cs1)c1cccc(O)c1 587019567 NYODJIRARBQIMU-UHFFFAOYSA-N 430.287 3.726 0 1 IHAF O=C(O)CN1N=C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587342027 YIDFSYKOMRJETB-VWNXMTODSA-N 432.407 3.676 0 1 IHAF COC(=O)N1C[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]2C[C@@H]1C(=O)O 587519000 SRKIKPURYXKEEF-BYEUEOSGSA-N 427.497 3.611 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610932 YJSXYWIQRNBGNS-XLIBOJQPSA-N 444.505 3.807 0 1 IHAF CCCc1nn(C)c2c(N3CCCCC3)nc(-c3cc(OC)c(OC)c(OC)c3)nc12 1857545391 LPJCWXUVPOCMBR-UHFFFAOYSA-N 425.533 3.999 0 1 IHAF COc1cc(F)ccc1N=c1nc[nH]c2sc(C(=O)NCC(C)(C)CN(C)C)c(C)c12 1857581441 ZHRYZFPZNYOSRC-UHFFFAOYSA-N 445.564 3.631 0 1 IHAF COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)Cc5ccccc5)C4)c3c2)cn1 1857641969 KZOPWMCDBIYVBH-NRFANRHFSA-N 439.519 3.956 0 1 IHAF CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2)CC[C@@H](O)C(C)(C)O 2356462751 CNRLXVAPOXIIJK-IFMALSPDSA-N 442.508 3.911 0 1 IHAF COC(=Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O 2356595167 VLXSUZGXOKQPHM-SFHVURJKSA-N 443.297 3.730 0 1 IHAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356721433 DXVVPAJFBNCBER-OPFRBHTLSA-N 440.628 3.796 0 1 IHAF CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 13687587 SEOCTGAGHDHXGZ-XMMPIXPASA-N 447.623 3.738 0 1 IHAF Nc1ccccc1C(=O)NC(=O)Nc1ccc(Sc2ncc(Br)cn2)cc1 28571543 NLTDHYZPTNFBOK-UHFFFAOYSA-N 444.314 3.934 0 1 IHAF CN(c1cccn(O)c1=O)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 29128716 WVYUBYOZPPLWTR-UHFFFAOYSA-N 440.399 3.722 0 1 IHAF CC(C)(C)OC(=O)CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)CCCc2ccccc21 29406929 WAEWDKLOGBNWCF-FQEVSTJZSA-N 447.535 3.978 0 1 IHAF COC(=O)CCCCCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O 72139713 SGYKCXMOOLJHJX-UHFFFAOYSA-N 446.569 3.965 0 1 IHAF COC(=O)c1cc([C@@H](C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O 84705714 ZIRSBBTWQFRBPX-OAHLLOKOSA-N 446.569 3.562 0 1 IHAF CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCCOC)CC2 144025436 HYUCAFFCNDYIQE-UHFFFAOYSA-N 431.460 3.660 0 1 IHAF CC[C@H](CO)Sc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br 168667695 GLHAYKFNIDJXMB-JNDILOIQSA-N 431.381 3.881 0 1 IHAF CC1(C)O[C@]2(C=C3[C@@H](CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238753604 VMPSZFFQUKYFLS-UOOJZXETSA-N 438.476 3.756 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)cc1F 261153888 PNBGEHIKRCJVCN-MGCOHNPYSA-N 431.835 3.916 0 1 IHAF Cc1nn(-c2ccc(C(N)=O)c(NC3C[C@@H]4CCC[C@H](C3)C4N)c2)c2c1C(=O)CC(C)(C)C2 299869211 UGEFUBPBVVZXCX-KHWFOJLNSA-N 449.599 3.753 0 1 IHAF CC(C)Oc1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942966 SKMJYKSWVOMEEV-UHFFFAOYSA-N 430.349 3.653 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4ccc([C@H](N)N=O)cc4[nH]3)CC2)cc1 586954426 CARNHMNYAZGLFR-OAQYLSRUSA-N 441.557 3.978 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)CC2)cc1 586954586 GCMFNSMJHKEVLQ-UHFFFAOYSA-N 435.452 3.761 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3c(Br)ccnc3[nH]2)cc1OC 586975243 KOGPYNUMTQUNMQ-GFCCVEGCSA-N 442.111 3.548 0 1 IHAF CCOc1cc(/C=C/c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)ccc1OC(F)F 587129939 HOWRWUXHBFMTOF-PKNBQFBNSA-N 437.468 3.984 0 1 IHAF COc1cc2c3c(c1)O[C@]1(C=C(C)N(Cc4ccc(OC)c(OC)c4)C(=O)C1)[C@@H](C2)C3=O 587438070 MXDNSIHCMVKZNZ-BVZFJXPGSA-N 435.476 3.535 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1c(C)nn([C@H]3CCS(=O)(=O)C3)c1Cl)CC2=O 587491564 LIGAZQBYXGLGBE-SJCJKPOMSA-N 438.933 3.569 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@@H]2[C@H]1C(=O)O 587517792 VJIVKPNQZJVWRS-ANOSVHRGSA-N 441.524 4.000 0 1 IHAF CCOC(=O)CCC[C@]1(CC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587595152 JEYFJAPFBUHODG-XUZZJYLKSA-N 442.464 3.779 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)N1 587739271 AGTYHKJPCWJINX-CYKIYJRWSA-N 445.329 3.706 0 1 IHAF C[C@]1(c2cc(F)nc(N3CCCC3)c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962700151 FUVUZIMWJOOQJC-OXQOHEQNSA-N 441.400 3.841 0 1 IHAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)o2)[C@H]1NC(C)=O 1857543520 GMOKIVHFMIYLGA-KSEOMHKRSA-N 446.569 3.960 0 1 IHAF CS[C@@H]1CC(=O)CCCC(C)=C[C@@H]2[C@H](O)C(C)=C(C)[C@@H]3[C@@H](CC(C)C)NC(=O)[C@]23C1=O 2356717022 DZPUAJGOIULLKE-QBOWWNOSSA-N 447.641 3.851 0 1 IHAF Cc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5cccs5)n4)CO[C@@H]23)cc1 2356809090 ANHXVWBPZGYADD-LFGUQSLTSA-N 438.509 3.709 0 1 IHAF CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4080592 HNFNKKFIDYWHET-GGAORHGYSA-N 425.529 3.778 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4153606 ODTQUJWWEVJRQO-BBVWWWHTSA-N 444.531 3.897 0 1 IHAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccnc4ccccc34)c21 9434244 JSXXFFOCMFGIQS-UHFFFAOYSA-N 446.326 3.707 0 1 IHAF COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1 26382119 DXPRKHIXIBCRGA-UHFFFAOYSA-N 426.900 3.702 0 1 IHAF COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCCN1CCCCC1 28528613 MEFXMBYDODZESE-UHFFFAOYSA-N 429.467 3.780 0 1 IHAF c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1 28569699 KYOSYSVVBKBSHD-UHFFFAOYSA-N 445.435 3.987 0 1 IHAF Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1 28571351 ZYJUTFWTMBHZBZ-UHFFFAOYSA-N 442.567 3.939 0 1 IHAF CC(=O)Nc1cc(-c2cccc(O[C@@H]3CCN(C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 40894309 UAVPYOCGCXNBPX-OAQYLSRUSA-N 434.544 3.766 0 1 IHAF CCC[C@H](CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21 43201288 RVEBHMQQWJLMKI-OAHLLOKOSA-N 427.888 3.815 0 1 IHAF C[C@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 45484437 KDLLHJVVUKOKAC-IBGZPJMESA-N 425.536 3.996 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3cc4cc(C(=N)N)ccc4o3)C(=O)O)cc2)C1 58543546 ANKWUHWXZPQHEX-FPOVZHCZSA-N 434.496 3.578 0 1 IHAF CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)ccc21 84729497 QVDPABSEHBAHOD-DOTOQJQBSA-N 442.951 3.629 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664911 RMLKPFSGQRLKOY-ARNLJNQMSA-N 445.494 3.696 0 1 IHAF COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(F)c1 96283751 WLZBCJBUOLWPFY-UHFFFAOYSA-N 436.189 3.654 0 1 IHAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2c1C(=O)CC(C)(C)C2 101793522 OUIGOTYAJPIPRP-WOVMCDHWSA-N 438.572 3.965 0 1 IHAF Cc1c(N2C(=O)C(Cl)=C(Nc3cccc(Cl)c3)C2=O)c(=O)n(-c2ccccc2)n1C 102250795 SRLFBKWGDIIQOM-UHFFFAOYSA-N 443.290 3.574 0 1 IHAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3c3cccc(C(F)(F)F)c3)cc2N1 116252380 ONNASYFWYZONLS-JOCHJYFZSA-N 440.377 3.890 0 1 IHAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCn2ccnc2C1 144226891 LEQIJILPHIXTSC-UHFFFAOYSA-N 436.479 3.616 0 1 IHAF Cn1cc(-c2cc(CNC(=O)CCC(=O)O)ccc2Oc2ccccc2)c2cc[nH]c2c1=O 146718106 TUCDGNXHLJTDBX-UHFFFAOYSA-N 445.475 3.807 0 1 IHAF CS(=O)(=O)c1ccc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cc1 219746221 NKHWMXNMLGONEV-QHCPKHFHSA-N 437.561 3.555 0 1 IHAF O=C(Nc1ccc(SC(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1 224429428 RYZWTXHRSZJWHO-MRXNPFEDSA-N 443.479 3.677 0 1 IHAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1F 299887599 ZDMAAOKTSPQCGP-UCLAIMLFSA-N 435.293 3.567 0 1 IHAF CC(C)(O)CCC[C@]1(C)Oc2c(O)ccc(CCC(=O)c3ccc(O)cc3O)c2C[C@@H]1O 473090255 NOYKABOIKMCYIR-DHLKQENFSA-N 444.524 3.615 0 1 IHAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Cl)cc2[C@@]12Cn1nncc1CO2 473092120 ZWHIIWUTGILDFB-IBGZPJMESA-N 445.704 3.667 0 1 IHAF O=Cc1cc(Br)cc(-c2nc3cc(I)cnc3[nH]2)c1 586982309 JWYXGNQHWBBVNO-UHFFFAOYSA-N 428.027 3.805 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586985643 XLRFPBBDPNNVOU-SFHVURJKSA-N 427.302 3.630 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3nc(CCc4scnc4C)[nH]c3c2)cc1 587028638 XXVNZRPAKOBBHD-UHFFFAOYSA-N 428.539 3.922 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(C)nc(C)cc5[nH]4)nc3n2)cn1 587131225 XJZNPSYOBMVTTM-UHFFFAOYSA-N 437.458 3.619 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587344926 DHCJSMAAHHNDQQ-NRYAXDJKSA-N 426.440 3.951 0 1 IHAF COCCS(=O)(=O)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587607131 KQQDFCRGAYKJNY-OFNKIYASSA-N 440.473 3.515 0 1 IHAF CC(=O)c1ccc2c(c1)[C@@]1(CCC3(CC3)C[C@H]1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634522 WBCXXTMFXRQJOF-XLNZFTOWSA-N 428.529 3.622 0 1 IHAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccncc1O)N2C(=O)OC(C)(C)C 962712955 RNBPOSSQNCNTSI-WMZHIEFXSA-N 428.460 3.667 0 1 IHAF CCOC(=O)[C@]1(CC(=O)C(C)C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964876 YXTNAUASRDIFOD-OAQYLSRUSA-N 427.463 3.730 0 1 IHAF CCOC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N1CCNCC1 1911583271 SIIDKGRIUODLBT-UHFFFAOYSA-N 447.322 3.896 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356503655 PBLXVDNSLUFVHF-GLLDUCHKSA-N 446.628 3.944 0 1 IHAF CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]2[C@@H]3CC[C@@H](O)[C@@H](C)N3C=C[C@@H]2C1)CC(=O)O 2356775632 OXZVKVPDBITACL-WHQQNJLFSA-N 436.637 3.526 0 1 IHAF COc1cccc([C@H]2NC(=O)N(CCCC(=O)O)C(C)=C2C(=O)OCc2ccccc2)c1 13125837 YSFWERVWMUUCBI-JOCHJYFZSA-N 438.480 3.644 0 3 IHAF CSCC[C@H](c1nnnn1C1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 73333782 YTAAPLITHGMSQF-HXUWFJFHSA-N 441.605 3.563 0 3 IHAF CCOc1cc2nc(=S)n(CCCC(=O)NCc3ccco3)c(O)c2cc1OCC 253496816 IWZAXCUHGFQISH-UHFFFAOYSA-N 431.514 3.958 0 3 IHAF CCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2090426 ZSPNWGCIXHPEGD-XMSQKQJNSA-N 449.507 3.882 0 1 IHAF biogenic COc1cc(Cc2sc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC 3814870 NGCOHOCGOVVOJU-UHFFFAOYSA-N 439.335 3.543 0 1 IHAF COc1ccc(NC(=O)N2CCCC3(CCN(S(=O)(=O)c4ccccc4)CC3)C2)cc1 3956333 SIVNUUNOTWPMNY-UHFFFAOYSA-N 443.569 3.794 0 1 IHAF CC(=O)S[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(-c2ccccc2)cc1 27305865 FLZLYXVGRMMKAQ-VQTJNVASSA-N 425.506 3.650 0 1 IHAF COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1 28764290 SOEHLUUYXIKJRU-QHCPKHFHSA-N 435.524 3.947 0 1 IHAF CCOC[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 40584747 ZISQPRXXZKUUTQ-KPZRBPSZSA-N 432.513 3.864 0 1 IHAF COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)OC(C)(C)C)C3)cc(OC)c1OC 40976310 SPHOSILMCGRHBR-UHFFFAOYSA-N 448.541 3.880 0 1 IHAF Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2C[C@@H]3CC[C@H](C2)N3C2CCC2)cc1 62225002 KYRLBWPPCQXLFP-VXNXHJTFSA-N 432.547 3.651 0 1 IHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82198246 AYQQZNNAILMSSU-XLIONFOSSA-N 445.560 3.659 0 1 IHAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1)C(=O)O 84714109 LATWVAUIOFXUCV-IBGZPJMESA-N 440.431 3.964 0 1 IHAF CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1 95576521 YIOYTLIENRRHFN-YLJYHZDGSA-N 442.007 3.610 0 1 IHAF COCCC(=O)C[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4c3CCO4)CC2)CC1 100636964 VXXUXXUAUYBVFJ-OYRHEFFESA-N 429.605 3.639 0 1 IHAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CNC(=O)C3)n2)cc(Cl)c1OC 141834073 UFQSFAPJFQMKBM-TZMCWYRMSA-N 427.888 3.871 0 1 IHAF CCS(=O)(=O)Nc1ccc(Oc2ccc(C#N)cc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146706632 DUJGTCFLBGWZDY-UHFFFAOYSA-N 448.504 3.959 0 1 IHAF Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1 169704642 RESWFERBJYGOAI-UHFFFAOYSA-N 427.390 3.724 0 1 IHAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1 169709555 GEDLIQQLOGAIBY-YWZLYKJASA-N 431.483 3.970 0 1 IHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(NC6COC6)cc5c4)n3c2)cn1 218804310 HYEBDYXSOMXXBP-UHFFFAOYSA-N 429.509 3.640 0 1 IHAF COc1cc2c(cc1OC)N(CCO)C1=C(C(=O)OC1)[C@@H]2c1ccc(Cl)c(Cl)c1 299818987 AXLSHUIKUMFIQG-LJQANCHMSA-N 436.291 3.766 0 1 IHAF CCn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21 299872046 ZTUMLDSAUNEAPB-UHFFFAOYSA-N 435.915 3.626 0 1 IHAF O=C(O)c1cc(Br)cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c12 586997049 MGJUUSHPZYPIGS-CYBMUJFWSA-N 426.064 3.868 0 1 IHAF N[C@H](CC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C(=O)O 587332961 GYRBSFDJQAALDG-KJWPAHLWSA-N 435.451 3.978 0 1 IHAF CCN(CC)C(=O)CN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587519150 VLDMQLVRNKXPSH-AREMUKBSSA-N 432.520 3.641 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2C(=O)C(=O)O 587600825 BULSWSZDLYANQT-AFASQNJOSA-N 436.460 3.819 0 1 IHAF CCOC(=O)[C@]1(c2c(C)nc3ccccn23)N[C@H](C)Cc2ccc(F)c(Br)c21 587773504 JIUKJIYHWDKMDP-GTJPDFRWSA-N 446.320 3.885 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587790968 DOCFECOCIUMADW-YUNKPMOVSA-N 440.320 3.793 0 1 IHAF CCOC(=O)C1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587841297 MQOMJXXITQYVCU-FIKIJFGZSA-N 448.288 3.911 0 1 IHAF CCOC(=O)CC[C@]1(CCC(=O)O)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962963419 YFNFVAKJXFIHPK-NRFANRHFSA-N 443.462 3.760 0 1 IHAF COc1ccnc([C@@]2(C)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c1 963447686 MPVKAEURAXDBDG-LVXARBLLSA-N 441.487 3.987 0 1 IHAF O=S1(=O)CCCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c2ccccc21 1772612877 WNGSLXVTBFCCRM-UHFFFAOYSA-N 444.534 3.592 0 1 IHAF Cc1cc(-c2ccc(C(=O)N[C@@H](CCN(C)C)c3nc(C)c(CO)s3)[nH]2)ccc1F 1772616000 LHABJKURSBYPIR-IBGZPJMESA-N 430.549 3.809 0 1 IHAF O=C(NCc1c(F)cccc1F)c1csc(CCNCc2nc3ccccc3[nH]2)n1 1857596597 IXTMXTJRVSCXHA-UHFFFAOYSA-N 427.480 3.560 0 1 IHAF CC=C(C)C(=O)OCC(=CC)C(=O)OCc1ccn2c1[C@H](OC(=O)C(C)=CC)CC2=O 2356765881 VXKPTNQYUZEGSH-GOSISDBHSA-N 429.469 3.581 0 1 IHAF O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC[C@H]1CN1CCCCC1 22933690 HAJPJLMUWGYXIF-NRFANRHFSA-N 449.603 3.594 0 1 IHAF Cc1ccccc1C(=O)c1cnc(NCCCNS(=O)(=O)c2cccc(F)c2)s1 28459812 DLCHUMFICPXSNE-UHFFFAOYSA-N 433.530 3.602 0 1 IHAF COc1ccc([C@@]2(c3cccc(-c4cccnc4)c3)NC(=N)N(C)C2=O)cc1OC(C)C 34630725 WTQARMXDFIUYMM-RUZDIDTESA-N 430.508 3.784 0 1 IHAF CN(C)[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1 36216274 MJDQOGYOQPSRQW-UIOOFZCWSA-N 447.623 3.903 0 1 IHAF CC(=O)O[C@@H]1[C@H](CF)O[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)[C@@H]1OC(C)=O 38142731 RYOLFVXMMUXDGW-YJNKXOJESA-N 439.654 3.727 0 1 IHAF COc1cc(C(=O)OCc2cccc(COC(=O)c3ccc(O)c(OC)c3)c2)ccc1O 49807644 METXUACPHKWTLV-UHFFFAOYSA-N 438.432 3.829 0 1 IHAF CC(C)[C@H]1C(=O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 72117116 OPEWMNDONAGISI-AVRDEDQJSA-N 447.984 3.834 0 1 IHAF O=S(=O)(Cc1ccccc1)N1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 72186533 XUWAYXHVDPVAEJ-HSZRJFAPSA-N 441.984 3.972 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)ccc1OC 82209615 GXHZRPONIAIBCQ-IFMALSPDSA-N 446.588 3.800 0 1 IHAF COc1ccc(S(=O)(=O)n2nc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1 95579933 HBPLBLIVRSGSGY-UHFFFAOYSA-N 448.976 3.750 0 1 IHAF F[C@@H]1CNCC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn34)nc12 96175048 GFKGJYLACPSTJU-ZBFHGGJFSA-N 442.292 3.786 0 1 IHAF Cc1cccc(-c2cc(F)ccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)n1 116823776 GHUHSBODLUMBPT-RTBURBONSA-N 431.515 3.811 0 1 IHAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(N2CCc3ccccc32)cc1C(F)(F)F 146093763 ZXUZAPJTRDGBSY-MRXNPFEDSA-N 426.460 3.857 0 1 IHAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)[C@H]3COc4ccccc43)c2)CC1 210693510 BEFFRMBGYHPHKZ-QFIPXVFZSA-N 435.568 3.928 0 1 IHAF O=C1c2nnc(-c3ccn[nH]3)n2C[C@H](C2CC2)N1Cc1cccc(C(F)(F)F)c1Cl 219212356 CAEYVXRIRFNMEC-CQSZACIVSA-N 436.825 3.775 0 1 IHAF C[C@@]12CC[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 255220157 ISOLELCWKGNNOX-PXAWMAMPSA-N 428.569 3.644 0 1 IHAF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2csc(N3C[C@@H](C)N[C@H](C)C3)n2)c1 299880747 MUJOTLMUXOJDFR-HLIPFELVSA-N 425.602 3.766 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccc(F)c3[nH]2)cc1 586952899 NMTDPJYAIBPGAL-KRWDZBQOSA-N 448.520 3.555 0 1 IHAF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2[nH]1 587038247 FHZCDWSVOGIIFW-UHFFFAOYSA-N 449.436 3.722 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1c(N2CCOCC2)nc2ccccn12 587586567 ITKABYFPDVBENU-YKSBVNFPSA-N 443.459 3.579 0 1 IHAF CCOC(=O)CCC1(CCC(=O)OCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598779 VIZSTQWNOARCIT-NRFANRHFSA-N 442.464 3.779 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCS(=O)(=O)c3c(F)cccc32)N1 587737057 CSQJRXCRPMTFOD-MLCYQJTMSA-N 428.298 3.683 0 1 IHAF CCC(=O)N[C@H](O)[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587756950 SNARXLQWURMBRX-PZVFOTJXSA-N 435.337 3.519 0 1 IHAF CC(C)Oc1ccc([C@H]2N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1CO 962622134 ABYUPGRMARNILO-DNVCBOLYSA-N 425.403 3.553 0 1 IHAF CCn1nc(C)c(C(=O)OC)c1[C@H]1c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646655 SXBALRSIYAVLDS-ZJSXRUAMSA-N 430.552 3.834 0 1 IHAF CN(C)c1nc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)c(Cl)n1-c1ccc(F)cc1 963034153 XTRDVTDRJZPLMC-XCLFUZPHSA-N 439.922 3.874 0 1 IHAF C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)C=C[C@@]12c1ccc(F)cc1C[C@H]1CCCN12 963110188 MSDFCUAJNYCPOC-BVABIUJBSA-N 425.544 3.956 0 1 IHAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)cc2Cl)C1 1772577277 MDIYTKKJILGJIO-LBPRGKRZSA-N 447.898 3.500 0 1 IHAF NS(=O)(=O)c1ccc(-c2nc3scc(-c4ccc(Br)cc4)n3n2)cc1 1772592406 PXRRFERRRLQTTH-UHFFFAOYSA-N 435.328 3.535 0 1 IHAF Cc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cc(C2CCOCC2)cnc1N 1772633304 QNTKISSFVRLEFE-XMMPIXPASA-N 431.536 3.997 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C 2356505965 VSDHOXTXGGJBPB-AOBUPVSOSA-N 444.612 3.864 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](CO)CO2 2356576123 OQTHMXQOIPMBIV-KDJMBEGISA-N 448.644 3.737 0 1 IHAF COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccn2)c1 9474842 UIAZGNFFJSMDSD-UHFFFAOYSA-N 438.534 3.641 0 1 IHAF COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)nc5cc43)cc2)cc1 13451086 YXHLVVWBIBKYIB-UHFFFAOYSA-N 448.548 3.939 0 1 IHAF CC(C)(C)CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@H]2C1 25200154 RQPNDWNETJUSEF-HRAATJIYSA-N 437.515 3.970 0 1 IHAF biogenic COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3OC)CC1)OCCC2 27730652 BWDQPBYAJZQXEG-QFIPXVFZSA-N 426.557 3.929 0 1 IHAF CCCc1ccc(C(=O)N2[C@@H](c3nccs3)[C@@H](C(N)=O)C[C@@]2(CC(C)C)C(=O)O)cc1 45168125 JBAWXMHSBSNDCS-IXFSTUDKSA-N 443.569 3.654 0 1 IHAF C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(N)=O)c1)CC2)c1ccc(C(=O)O)cc1 66251413 WWTFBDVIQLCYAL-INIZCTEOSA-N 443.503 3.537 0 1 IHAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1F 73222154 WPGXVESWBBSADZ-UHFFFAOYSA-N 435.456 3.518 0 1 IHAF O=C(N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1)N1CCC[C@@H](O)C1 73277485 WVPBYOYZSBHJLJ-VQIMIIECSA-N 436.339 3.755 0 1 IHAF O=C(c1cccc(Nc2c(Nc3ccccc3C(F)(F)F)c(=O)c2=O)c1O)N1CCCC1 101442865 JECFGYHWIBGGBR-UHFFFAOYSA-N 445.397 3.730 0 1 IHAF CCN1C(=O)c2ccccc2[S@@](=O)c2ccc(C(=O)NCCc3ccc(OC)cc3)cc21 169309863 YARXAQOOCYBPAE-JGCGQSQUSA-N 448.544 3.815 0 1 IHAF CO[C@@]1(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCCCO1 205658153 DYKLLKIITYYDAA-FQEVSTJZSA-N 449.483 3.656 0 1 IHAF NCC1(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)nc3)c(F)c2)CCCC1 224787472 TYQOCUGVZJWZQX-UHFFFAOYSA-N 426.517 3.577 0 1 IHAF O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCNc1c2c(nc3ccccc13)CCCC2 299825843 CLANWNRWLCNHQF-UHFFFAOYSA-N 443.503 3.696 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3cnc(Cl)cn3)c(=O)c3ccccc23)c(O)c1 587665417 MOBHSGOVJDHJJI-UHFFFAOYSA-N 449.898 3.747 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(CCCc3ccc(OC)c(OC)c3)[nH]c2c1 587925952 UGYMQXSWIFLHNB-UHFFFAOYSA-N 431.558 3.786 0 1 IHAF COc1ncc(C)cc1[C@H]1c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625862 DCELHOZIXUMEBC-VQTJNVASSA-N 440.496 3.937 0 1 IHAF CCn1c2c(c(O)nc1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2 1772604324 RVYKPIDWJIKYLX-FQEVSTJZSA-N 431.492 3.852 0 1 IHAF CCc1cc(F)c2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1 1857582066 MUONIRNLLGRCTP-SFHVURJKSA-N 425.508 3.642 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C4=CCCN5CCC[C@@H]2[C@@]45C[C@H](C)[C@@H]3O)ccc1O 2356695514 JUXDPHXWDQRBQF-FCQUYHIZSA-N 439.552 3.527 0 1 IHAF COc1ccc([C@@H](CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 34114912 XSQSYZKONQBRRO-LJQANCHMSA-N 439.508 3.673 0 3 IHAF COc1ccc(NC(=O)CN2C(=O)[C@@H](C)N=C(c3ccccc3)c3ccccc32)cc1OC 8595229 GRKAGJIOEFVBEU-QGZVFWFLSA-N 443.503 3.915 0 1 IHAF COc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1 8605607 NGAHNPTUHFZZEV-UHFFFAOYSA-N 448.571 3.527 0 1 IHAF CCOc1cc(OCC)nc(O[C@@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1 13756056 OBYHMQLIVICHBK-NRFANRHFSA-N 438.480 3.696 0 1 IHAF CCCCC[C@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26568723 SYZJEOIBDYXQLR-HXUWFJFHSA-N 437.540 3.972 0 1 IHAF CCCN[C@@H](C)c1cnc(NC(=O)[C@H](CCC)NC(=O)Cc2cc(F)cc(F)c2)s1 28827376 NZXZPEFWHYKCMH-GUYCJALGSA-N 438.544 3.948 0 1 IHAF O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CCCCC1)[C@H]1CCCC[C@@H]1O 29243101 ROLWDPYWLDSZRY-GOTSBHOMSA-N 441.572 3.945 0 1 IHAF Cn1nnnc1Sc1ncnc2scc(-c3ccc(C(=O)OC(C)(C)C)cc3)c12 36380194 LHGZZJUBWUMICP-UHFFFAOYSA-N 426.527 3.988 0 1 IHAF CN(C)CCN(C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C 38149787 KMPCTCXLXOJTGD-UHFFFAOYSA-N 449.477 3.607 0 1 IHAF in-vivo COc1ccc2nc(-c3cccs3)nc(NNS(=O)(=O)c3ccc(C)cc3)c2c1 40393672 FNWNYVAZPFXFRY-UHFFFAOYSA-N 426.523 3.981 0 1 IHAF COc1ccccc1COc1cc(-n2cnc3cc(OC)c(OC)cc32)sc1C(N)=O 40406884 YZFNBSBVUBBHGO-UHFFFAOYSA-N 439.493 3.791 0 1 IHAF O=C(Cn1nc(C2CCCCC2)cc(Cc2ccoc2)c1=O)NC1Cc2ccccc2C1 58603332 OMVJFEGSOLEAPW-UHFFFAOYSA-N 431.536 3.758 0 1 IHAF COCCCNC(=O)CCn1ccc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21 64528121 QZMKFYYJKDNZTG-UHFFFAOYSA-N 437.422 3.616 0 1 IHAF COc1cc2nc(NCC3CCCCC3)nc(NCCCN3CCOCC3)c2cc1OC 82125334 VNWLQKUFMNKMKQ-UHFFFAOYSA-N 443.592 3.773 0 1 IHAF CN1CC[C@]23Cc4nc5c(C(F)(F)F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 95559288 KAADRTIEZHUKOL-GMKZXUHWSA-N 440.465 3.987 0 1 IHAF Cc1cc(Cc2cccc(F)c2)c(=O)n(CC(=O)Nc2ccc(Br)cc2)n1 96271795 AASNZCKMXHAVNS-UHFFFAOYSA-N 430.277 3.683 0 1 IHAF COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1 103240646 PPPOUAQYRUUFNJ-GHTZIAJQSA-N 436.487 3.654 0 1 IHAF COc1ccccc1OCCOC[C@@H](O)CN1CCN(c2ccccc2C(C)(C)C)CC1 103254499 PJQDSJILHVIRLG-NRFANRHFSA-N 442.600 3.571 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)N1Cc2ccccc2C1 166172793 DDTLIQSRYZBZPG-QHCPKHFHSA-N 435.524 3.783 0 1 IHAF CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)C1 166596792 MNGGSVAXISSUNM-QFIPXVFZSA-N 448.567 3.955 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4ccnc4c3)c2)c2cncnc21 169707957 UZGCOWNQZAIMHE-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224746036 FAOCHKCVWUJUFG-UHFFFAOYSA-N 427.501 3.921 0 1 IHAF C[C@@H]1CO[C@]2(C[C@@H]1O)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 256430911 MHNJMWLWHYJLNF-ZULNAPNZSA-N 446.628 3.656 0 1 IHAF endogenous,in-man CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)cc1 586944610 OEYYZEVWFZQPKS-UHFFFAOYSA-N 449.488 3.609 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(Cl)c(Cl)nc2[nH]1 586945008 BCXMBHRHYDUQGU-NSHDSACASA-N 441.340 3.697 0 1 IHAF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1C(F)(F)F 587114723 GJIQJBOKLIJVTO-UHFFFAOYSA-N 443.385 3.710 0 1 IHAF CCOC(=O)c1cc([C@@]2(c3ccccc3C(=O)O)CC(=O)c3cc(C)cc(N)c3O2)cn1C 587392233 XROSODJKXTZQGI-RUZDIDTESA-N 448.475 3.700 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CN(Cc1ccccc1)C(=O)C21CC1 587582505 LQQVWSGCBJCOGE-LVXARBLLSA-N 427.456 3.915 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587727007 AYPOKLPPKAJYEN-FVINQWEUSA-N 435.268 3.923 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3ccc(F)cc3)N=C2C(=O)O)N1 587733771 OPNMSUOIQSJDDB-PRWKNARSSA-N 448.267 3.931 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587755849 PRUMBAUZOIJBGG-ACJLOTCBSA-N 443.357 3.793 0 1 IHAF CCOC(=O)C1(C(=O)OCC)CC2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962631435 DXQJMLLUJXVWJD-JOCHJYFZSA-N 448.563 3.535 0 1 IHAF O=C(NC1CCCCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1772627056 CGGVNSXJBDHILX-IBGZPJMESA-N 428.916 3.767 0 1 IHAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc(O)c2sccc2n1 1857618170 OPGKMOIMGLFBHX-ONGXEEELSA-N 425.436 3.694 0 1 IHAF C=Cc1oc2ccccc2c(=O)c1CN(Cc1ccccc1)/C(=C/C(=O)OC)C(=O)OC 1857768575 QDXJQZJQJKTBLI-XSFVSMFZSA-N 433.460 3.668 0 1 IHAF COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 4238790 UEGIMWFULJHODD-LJQANCHMSA-N 430.464 3.833 0 1 IHAF CC[C@@H]1CN2CCc3c([nH]c4cccc(OC(C)=O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 13473309 MNVWWRHGGKCWDF-SZAQSYAXSA-N 426.513 3.742 0 1 IHAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(O)c(C(=O)N(C)C)c2)c1F 13474032 HMXCOHULJKEDOK-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF CC(C)c1s/c(=N\S(=O)(=O)c2cc(Br)ccc2O)n(C)c1Cl 14165357 IIWLQNGPKWAHDD-SSZFMOIBSA-N 425.757 3.621 0 1 IHAF NS(=O)(=O)c1ccc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(Cl)c1 29043876 AJCWJSRIYRHSAX-UHFFFAOYSA-N 432.885 3.797 0 1 IHAF O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cc(F)cc(N2CCOCC2)c1 45349221 OUAOHMKOQJWVGZ-UHFFFAOYSA-N 448.454 3.877 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)COC[C@H]2C)c1 68205326 VFWHEUULIMZDOX-MOPGFXCFSA-N 438.503 3.579 0 1 IHAF C[C@H](CO)CCC[C@H](C)[C@@H]1CC(=O)C2=C3C[C@H](O)[C@@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 85928864 JOAPSFJTOPVEGH-WNQACLIFSA-N 448.644 3.626 0 1 IHAF biogenic N[C@@H]1CN(c2ccncc2Nc2cccc3cnc(-c4c(F)cccc4F)nc23)CC[C@H]1O 116904103 WAISNUDWNYJNMT-DYESRHJHSA-N 448.477 3.612 0 1 IHAF CC(C)c1cc(Nc2cc(O[C@@H]3CCN(C)C3)nc(NCc3cc(C(C)C)no3)n2)[nH]n1 141831493 QNTBVTPJLCXDIK-OAHLLOKOSA-N 440.552 3.873 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)c(F)c1 142049392 ULJRYBNDRRRMBJ-QPPBQGQZSA-N 448.579 3.827 0 1 IHAF Nc1ncc(-c2ccc(CN3CCOCC3)s2)cc1C(=O)Nc1ccncc1Cl 150051699 BHMSKCZYCFPYKC-UHFFFAOYSA-N 429.933 3.525 0 1 IHAF CC1(C)CCc2cc([C@@H](O)CC(=O)c3cc4c(cc3O)O[C@H](C(C)(C)O)C4)ccc2O1 238732898 ASZULYQAYUVSAR-MBSDFSHPSA-N 426.509 3.877 0 1 IHAF CC(=O)O[C@@H]1CC=C(C)[C@H]2CC3=C(C)C(=O)O[C@@]3(O)/C=C(/C)CC[C@@H](OC(C)=O)[C@]12C 238745720 SLVRWGOOZQVBQU-IFOVGMKMSA-N 432.513 3.514 0 1 IHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5ccccc5O4)ccc3O[C@H]2CO)ccc1O 254119829 JSHOVYZEPZPJOC-ZODMCCGTSA-N 434.444 3.981 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(F)cnc(Br)c4[nH]3)cc12 587037310 HFOPZGKYYGRBSH-ZETCQYMHSA-N 437.298 3.607 0 1 IHAF Nc1ccc(-c2ccc3nc([C@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)cc1N 587201928 DFTUQEJDXXGUED-NRFANRHFSA-N 445.479 3.837 0 1 IHAF CCOC(=O)[C@@H]1CN(CC)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587349551 YVQHVAVOZRECTA-PTLVVNQVSA-N 427.472 3.534 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CCOc4ccc(I)cc41)[C@@H](C2)C3=O 587428991 SACYKLVAQPCNAY-LIRRHRJNSA-N 434.229 3.725 0 1 IHAF CC(C)(C)OC(=O)N1CC(F)(F)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587558297 WHMQOTDINIJGEV-KKSFZXQISA-N 433.407 3.979 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(N)=O)(c2ccc(Br)cc2)N1 587684974 WYPOWIUOAKOADD-XLFHBGCDSA-N 442.126 3.614 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H]2COCCN2C(=O)OC(C)(C)C)N1 587762565 SXIOGUJEADQBLQ-WHCBVINPSA-N 429.330 3.799 0 1 IHAF Cc1cc2c(cc1O)[C@H](c1coc(-c3ccccc3Br)n1)N[C@H](C(=O)O)C2 963506073 DYANGAPZHGTCGI-MAUKXSAKSA-N 429.270 3.806 0 1 IHAF O=C(NCCN1CCCC1=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772616205 BXRVHXITISQMDO-UHFFFAOYSA-N 444.413 3.793 0 1 IHAF CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@]2(C)CCCOC2)c1O 1772653422 LUAZWHMHXSLENT-AUUYWEPGSA-N 428.938 3.619 0 1 IHAF COCCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1 1857568197 UYNHHERHWRBIIB-UHFFFAOYSA-N 446.555 3.596 0 1 IHAF CC(C)CN1C(=O)C[C@@H]2C(=C(N)Oc3cc(OCc4ccc(Cl)cc4)ccc32)C1=O 1857646824 IHJJCLDSGQJISS-SFHVURJKSA-N 426.900 3.980 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@H]2COCCN2C(=O)c2ccc3ccccc3c2)on1 205228284 GBENWHPXOLGRQP-HSZRJFAPSA-N 441.487 3.972 0 3 IHAF COC(=O)[C@@](CC1=CC[C@H]2C[C@@H]1C2(C)C)(NS(=O)(=O)c1ccccc1)C(F)(F)F 12402081 KRNSZNGJVDXPDI-URLQWDBASA-N 431.476 3.822 0 1 IHAF CCCn1cc2c(nc(NC(=O)Nc3cccc(OC)c3)n3nc(-c4ccco4)nc23)n1 13472356 RXXQRMSOXJMVBN-UHFFFAOYSA-N 432.444 3.797 0 1 IHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccco4)CC(=O)N32)c1 15953588 JDAGPWOCCGESNM-RCZVLFRGSA-N 441.487 3.655 0 1 IHAF biogenic O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc23)CC1 27187149 ACFQQGWJDCVCLT-UHFFFAOYSA-N 428.558 3.738 0 1 IHAF COC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3c3ccc(Cl)cc3)cc2[nH]1 35862084 QOARVMMUWHJBTQ-HSZRJFAPSA-N 448.866 3.670 0 1 IHAF C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1 40861475 HXHFBSRHZPSWOK-STQMWFEESA-N 444.479 3.643 0 1 IHAF CC(=O)c1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73161518 IHWICBGBVYNESR-UHFFFAOYSA-N 449.413 3.884 0 1 IHAF CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 95579820 WRSQLCTWJSBKIA-HXUWFJFHSA-N 447.000 3.702 0 1 IHAF Oc1cc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)ccc1I 114335548 YZCJAYGUDYIBGT-MRXNPFEDSA-N 448.308 3.950 0 1 IHAF COC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 114343979 CXSMTMCUUMPVML-OAQYLSRUSA-N 441.491 3.781 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1)N1Cc2ccccc2C1 166239336 MROJXVDHBFXQEX-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF O=C(NCCN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)c1ccc2ccccc2c1 198374232 UNHOVSQMGWKBDD-XMMPIXPASA-N 445.538 3.705 0 1 IHAF Cn1c(=O)ccc2cc(OCCCN(CCc3ccccn3)Cc3ccncc3)ccc21 205181106 AAKSSIUZIWXNEH-UHFFFAOYSA-N 428.536 3.842 0 1 IHAF CCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ncnc(OCC4CC4)c3F)C2)cc1 261157125 QECPSDQAZHGUNJ-KXBFYZLASA-N 428.508 3.649 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)cc2OC)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299877901 IBEWCSNPLFXGRF-KSEOMHKRSA-N 445.560 3.503 0 1 IHAF Cc1nc(COc2cccc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)c2)cs1 587020344 OMGXVUPAWOLPEV-UHFFFAOYSA-N 428.539 3.824 0 1 IHAF CS(=O)(=O)c1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587113289 GKNDSESDIKHHML-UHFFFAOYSA-N 443.472 3.857 0 1 IHAF Clc1ccc(I)cc1-c1nc2nc(Br)c[nH]c-2n1 587182138 ABDXCCPWWXMKAY-UHFFFAOYSA-N 435.450 3.992 0 1 IHAF O=C1c2ccccc2-c2cc(CN3C(=O)c4ccccc4S3(=O)=O)nc3cccc1c23 587208970 HXNNAUQEXLPOPS-UHFFFAOYSA-N 426.453 3.791 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)c3nc4nc(O)nc(O)c4cc3C[C@H]12 587562010 WYTCKVPVXGBSTD-CVBYOTHMSA-N 429.476 3.851 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773600 KFEMLCOACKJCPW-NYHFZMIOSA-N 449.364 3.923 0 1 IHAF COc1ccccc1N(C)c1ccnc(O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 653721975 WVGOPAGMOGHXMZ-UHFFFAOYSA-N 447.539 3.568 0 1 IHAF COC(=O)c1ccc([C@@]2(c3ccc(OC)nc3)N[C@H](C)Cc3c(OC)ccc(OC)c32)cc1 963611893 RBXPRXJKLYTHRZ-DXPJPUQTSA-N 448.519 3.720 0 1 IHAF Cn1cc(C(=O)C(=O)N2CCCCC2)c2cc(Nc3nccc(-c4cccnc4)n3)ccc21 1772573551 UYUMQYSOLDRQNW-UHFFFAOYSA-N 440.507 3.969 0 1 IHAF CCNc1ccc(S(=O)(=O)NC)cc1Nc1cc(Nc2ccc(Cl)cc2)ncn1 1772589778 SWFCOXFFVQUENI-UHFFFAOYSA-N 432.937 3.957 0 1 IHAF CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(Cl)c(CN)s2)c1 1857557247 BWXFWGJYXOWCOQ-UHFFFAOYSA-N 441.983 3.764 0 1 IHAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CCO)C3=O)C[C@H]1O 2356599405 XHODRTXQJFAAJR-RCZVLFRGSA-N 429.557 3.868 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCCCCO)O1 13656997 BEMZEVDTRMOAHN-JPYJTQIMSA-N 427.545 3.795 0 3 IHAF CCOc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1 4050923 WQQFHRXAPMTGBN-GGBSJPMNSA-N 444.531 3.897 0 1 IHAF Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NS(=O)(=O)c2cccs2)C1 8636105 PIVWIASCGJVCPD-HZPDHXFCSA-N 444.538 3.849 0 1 IHAF biogenic CCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)cc1 13102292 KOTQDXOXUNHJPR-MERXZDIISA-N 435.517 3.591 0 1 IHAF CCCN(C)C(=O)CN1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1 13760917 WXIFZSHSUIUWLJ-YSZBQJHXSA-N 446.494 3.683 0 1 IHAF CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC)C4)C3)s2)cc1 36351786 SZQMWBHNRRWIFS-UXHICEINSA-N 440.613 3.538 0 1 IHAF COc1cc(CNCCCNc2nc3ncccc3[nH]2)c2[nH]cc(Br)c2c1 38839502 NTTWATCHDBYZFE-UHFFFAOYSA-N 429.322 3.802 0 1 IHAF Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1 64539677 VSVDMIMYERSROL-UHFFFAOYSA-N 426.355 3.948 0 1 IHAF COc1c(OCCCN(C)C)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc12 72172149 LVFORFGSIQZFHN-UHFFFAOYSA-N 435.480 3.866 0 1 IHAF O=S(=O)(c1cccc(F)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100092120 FIVWYBXVYFWEFD-NUNAXRQHSA-N 426.488 3.760 0 1 IHAF COc1ccc(C(=O)N(C)c2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114350113 WEGBYDBCGCQGMC-UHFFFAOYSA-N 441.491 3.626 0 1 IHAF O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 138804966 XVQDVMQSAHKNST-MRXNPFEDSA-N 448.907 3.831 0 1 IHAF COC(=O)NC1(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)CCC1 206110914 JQAOVLHZPSXMAK-UHFFFAOYSA-N 446.467 3.680 0 1 IHAF O=C(c1cc(F)ccc1-c1ncccn1)N1CCO[C@@H]1Cn1cc(-c2ccc(F)cc2)cn1 210603137 HZPHNFDZCIDMJU-JOCHJYFZSA-N 447.445 3.784 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4cn[nH]c4c3)c2)c2cncnc21 221753649 NVGSNXCVZHJWJR-UHFFFAOYSA-N 439.479 3.696 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@](C)(CO)O2 255247182 NNPPTPHVNWYNAJ-RHHBHMELSA-N 448.644 3.880 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c1 299881608 OHCAQVYFNSBUJF-PDXHDDNESA-N 429.948 3.897 0 1 IHAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 586924823 AZNCZCCUOCXOJU-UHFFFAOYSA-N 443.269 3.823 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4c(C)c(Br)cnc4[nH]3)cc12 587039541 YQUCVHPCSWFESW-SECBINFHSA-N 433.335 3.776 0 1 IHAF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1c(I)cccc12 587501866 CQIPUOSSGKWGMO-HXUWFJFHSA-N 445.256 3.983 0 1 IHAF C[C@]1(CSc2nnnn2-c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607499 MWCIPXGGGFFADY-AUSIDOKSSA-N 446.488 3.881 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2CO1 587771920 GTHWRZUHPGMUKO-KOHNOGLQSA-N 441.341 3.583 0 1 IHAF COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCCF)P(=O)(O)O)cc2)cc1 653687979 CZWJAEJHLBICAX-LJQANCHMSA-N 445.449 3.674 0 1 IHAF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(C)cc3s2)CC1 653803713 RMTMLLOSMLACSJ-SFHVURJKSA-N 439.614 3.974 0 1 IHAF COc1ccc2c(c1OC)[C@]1(CCc3ncccc3C1)N(C(=O)c1ccccc1N)CC2 963160803 UCAQWDUYLQOLIZ-AREMUKBSSA-N 429.520 3.764 0 1 IHAF CCOC(=O)CC[C@]1(c2ccccc2OCC)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238403 YTPCCTVDSMMUFE-BKMJKUGQSA-N 448.519 3.819 0 1 IHAF CCN(CC)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC 13661284 JHYCBXYRZDTJKL-QGZVFWFLSA-N 447.528 3.826 0 3 IHAF O=C(CN1CCC(N2C(=O)OCc3cc(F)ccc32)CC1)Nc1ccc2ncccc2c1 13612793 SIODANLDVQBCCG-UHFFFAOYSA-N 434.471 3.934 0 1 IHAF CC(=O)c1cccc(NC(=O)NC2CCN(CC3=C[C@H]4CCC[C@@H](C3)N4C(C)=O)CC2)c1 28979957 HUCOTUJSXRZDGC-RPWUZVMVSA-N 438.572 3.575 0 1 IHAF COC(=O)c1ccc(OC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 68600738 WRSVBKFCSGXRIG-UHFFFAOYSA-N 425.462 3.802 0 1 IHAF biogenic COc1ccccc1CNc1nc(N2CCSCC2)nc2cc(OC)c(OC)cc12 82136459 JZYSSBAUFPMHNF-UHFFFAOYSA-N 426.542 3.821 0 1 IHAF O=C(N[C@@H]1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2 95580607 SBGLRKDCIFATME-OAHLLOKOSA-N 437.323 3.648 0 1 IHAF CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@H]2[C@H](C)C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 95785191 XSIZUTIZDQZYMA-XRXUPDGCSA-N 442.552 3.656 0 1 IHAF Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nnc(C)c-3c2N)cc1Cl 138390947 IUCGFMRHHWLEHF-UHFFFAOYSA-N 442.932 3.621 0 1 IHAF CCNS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224790445 XXTHNFFMYCJROW-UHFFFAOYSA-N 440.422 3.849 0 1 IHAF CCNS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224823409 XUKMIJPSXNGYRH-UHFFFAOYSA-N 440.422 3.849 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)OCC)CC2=O 587473891 CSHAPBZGRMPAQT-XXBNENTESA-N 433.501 3.621 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C1(C)C 587485621 JFYOVPHUSUDWNO-NTKDMRAZSA-N 447.528 3.867 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3cc(F)c(F)cc32)N1 587737234 YXKNZDRGTVVMHC-DYBLOJMWSA-N 446.288 3.822 0 1 IHAF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc(F)ccc3s2)CC1 653807585 UZNZRPAPICWHIG-QGZVFWFLSA-N 443.577 3.805 0 1 IHAF Cc1cc2ncc([C@H]3N[C@@H](C(=O)O)Cc4c3cnc3ccccc43)n2cc1Br 963226147 KJSLIYAVQWCDMN-XLIONFOSSA-N 437.297 3.642 0 1 IHAF O=C(NCC1CS(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772620297 CPSHQLOSQXPEIY-UHFFFAOYSA-N 435.427 3.549 0 1 IHAF Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc(O)c2sccc2n1 1857549839 HQKCBVUYHIHQLB-UHFFFAOYSA-N 425.436 3.696 0 1 IHAF CN1CCN(c2ccc(Nc3cc(NC(=O)/C=C/c4ccc(F)cc4)ncn3)cc2)CC1 1857656425 XJHLJRSZJYIINX-NYYWCZLTSA-N 432.503 3.763 0 1 IHAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NCc1ccccc1OC 2356865076 WJKYPAKNWCKQSS-DDOAZUFRSA-N 446.632 3.664 0 1 IHAF Cc1nn(-c2ccc(Cl)cc2)c(N)c1[C@@](O)(CSc1nccn1C)C(F)(F)F 2622165 ZSLBQROBCCMFNI-INIZCTEOSA-N 431.871 3.692 0 3 IHAF Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2nn(C)c(=O)c3ccccc23)n1 12435990 ZDLCGYGXYSDQBV-RUZDIDTESA-N 449.514 3.906 0 3 IHAF O=C(Nc1ccc(Br)cc1F)c1[nH]cnc1C(=O)N1CCc2ccccc2C1 61922200 HJZVVKGAGJANDQ-UHFFFAOYSA-N 443.276 3.762 0 3 IHAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)c(OC)c1 4080538 CHHYYCYEIWEHRN-ISKFKSNPSA-N 431.492 3.694 0 1 IHAF CC[C@]1(Cc2ccc(OC)c(OC)c2)C=[N+]([O-])O[C@H](OCc2ccccc2)[C@@H]1OC(C)=O 5923770 FMTZDJVSDIVRHF-HJOGWXRNSA-N 443.496 3.644 0 1 IHAF CCCS(=O)(=O)n1c(SCC(=O)Nc2ccc(OCC)cc2)nc2ccccc21 6296860 JGBLRNYOVMHCPL-UHFFFAOYSA-N 433.555 3.754 0 1 IHAF Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccnc3ccccc13)CC2 20514409 GGGBVGZLBBPXMD-IBGZPJMESA-N 440.551 3.684 0 1 IHAF CCN1CCN(c2cc3[nH]c(SC(C)(C)CCNC(=O)OC)nc3cc2Cl)CC1 40877501 KSCWTTCOLGDTCV-UHFFFAOYSA-N 440.013 3.975 0 1 IHAF CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc4ccccc4c3)CC2)c2ccccc21 49021793 AZOXTSAKHFHPFD-UHFFFAOYSA-N 428.536 3.539 0 1 IHAF COc1ccc(CN2CCCn3c(-c4ccc(-n5cnc(C)c5)c(OC)c4)nnc32)cc1 66104084 LMFRRXSPCPRHFM-UHFFFAOYSA-N 430.512 3.867 0 1 IHAF Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@H](N)Cc3ccccc3)n(C)c2=O)c1 73293763 PEEMSUJXJVLHFP-JOCHJYFZSA-N 425.536 3.800 0 1 IHAF O=C1CCCN1CCCn1c(-c2cccnc2)nc2c(NCc3cccc(F)c3)ncnc21 82181569 DKUMJGRFQHTGSG-UHFFFAOYSA-N 445.502 3.652 0 1 IHAF O=C(Nc1ccc(-c2nnc(NCCCCN3CCOCC3)o2)c(F)c1)c1ccccc1 84603123 SAWMYGXCPFQAHP-UHFFFAOYSA-N 439.491 3.652 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@]2(C)[C@H]3[C@H](C)CC(=O)[C@@H]2[C@@H]3[C@@]1(C)CO 100267436 UDEJNZCSLUXJAS-XNXALPJCSA-N 432.557 3.622 0 1 IHAF O=C(C[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H]1CCCOC1 100636827 CMNFKNFEMFGASU-BDTNDASRSA-N 441.616 3.721 0 1 IHAF O=C(O)Cc1ccc(Nc2nc(-c3cc4ccccc4o3)nc3c2S(=O)(=O)CCC3)cc1 103259207 ZTVBTVFIACOTDI-UHFFFAOYSA-N 449.488 3.980 0 1 IHAF CC(C)NC(=O)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 103936425 SVSBMRJGQHKLJN-UHFFFAOYSA-N 432.343 3.634 0 1 IHAF O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(Cc2ccccc2)cc1C(=O)O 116538505 XBRPAQDAFSKATB-UHFFFAOYSA-N 432.436 3.562 0 1 IHAF Cc1c(Cc2ccc(=O)n(Cc3cc(F)ccc3F)n2)c2cc(F)ccc2n1CC(=O)O 117015551 ZNSNYSXLIPEDOF-UHFFFAOYSA-N 441.409 3.647 0 1 IHAF Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N(C)C)n1 117604519 AJNCSFNCSWSEDA-FUHWJXTLSA-N 446.559 3.634 0 1 IHAF COC1CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4Cl)nc23)C1 118401192 HELXRTKHQXOLOB-GOSISDBHSA-N 444.898 3.726 0 1 IHAF CS(=O)(=O)N(CCCC(F)(F)F)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 261180961 WBUYZLAIVPLMAB-MZMPZRCHSA-N 442.494 3.998 0 1 IHAF CN1CCN(c2ccc3nc(-c4ccccc4CS(=O)(=O)c4ccccc4)[nH]c3c2)CC1 586921904 OYELEDYLQRERTI-UHFFFAOYSA-N 446.576 3.956 0 1 IHAF COc1cc(OC)c2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2c1 586945360 HAXSITZUGREPGC-UHFFFAOYSA-N 435.552 3.849 0 1 IHAF CN(C)S(=O)(=O)c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1 587018143 XFVFJHUDTFLCOS-UHFFFAOYSA-N 426.523 3.539 0 1 IHAF FC(F)(F)c1nn(CCc2nc3cc(Br)ncc3[nH]2)cc1Br 587117124 ABZQSPOZTHXHBA-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF FC(F)(F)c1ncc2nc(CCn3cc(Br)c(C(F)(F)F)n3)nc-2[nH]1 587119556 YFGHUVIURGEZGP-UHFFFAOYSA-N 429.122 3.544 0 1 IHAF COC(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171780 VZFJOFJBKWDBAP-UHFFFAOYSA-N 425.441 3.956 0 1 IHAF CC[C@H](c1nc2cncc(Br)c2[nH]1)n1cc(I)c(C)n1 587185369 LHPPUHOOCAHULL-LLVKDONJSA-N 446.090 3.829 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OCCCO4)[C@@H]1c1ccc(F)cc1 587344418 CIXDKDREOZNKQR-RCZVLFRGSA-N 447.418 3.899 0 1 IHAF CCOC(=O)[C@@]1(c2cc(Br)ccc2OC)CC(=O)c2cc(C)cc(N)c2O1 587376225 IKFWLMOUOUISPI-FQEVSTJZSA-N 434.286 3.772 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)CC2=O 587483164 LCPFFIDHELGHOQ-DEOSSOPVSA-N 444.528 3.519 0 1 IHAF COc1ccc(OC)c(C(=O)c2c(C(F)(F)F)[nH]c3ccc(S(C)(=O)=O)cc23)c1 587649619 RITADVLCKHXMCR-UHFFFAOYSA-N 427.400 3.838 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](c3ccco3)Cc3nc(N)ncc32)N1 587742535 ANWUNDNZAXZOBU-FKQSZABXSA-N 443.320 4.061 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587840711 MRBFKXPNARIVRK-BUXKBTBVSA-N 441.366 3.636 0 1 IHAF COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1O 1772575794 ZIPGTPYOVNVTNV-QPJJXVBHSA-N 425.481 3.598 0 1 IHAF C=CC(=O)N1CC[C@H](c2cn3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3[nH]2)C1 1772628150 KYMRHZMEIPRWGR-KRWDZBQOSA-N 441.491 3.723 0 1 IHAF O=C(O)c1ccc(CC[C@H]2C(=O)CC[C@@H]2/C=C/[C@H](O)Cc2ccc3c(c2)OCCO3)cc1 1772644937 MNOWTPKQIFXALT-FNWGDBBPSA-N 436.504 3.844 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N[C@H]2CCC[C@@H]2Nc2ccc(C(F)(F)F)cn2)c1 1772652121 RVCHKPZNDBVOLS-IRXDYDNUSA-N 430.434 3.753 0 1 IHAF O=c1c2c3c(sc2ncn1Cc1ccc2cccnc2c1)C[C@@H](NC[C@H]1CCOC1)CC3 1772656132 CWFFDBZYGWYDTG-MJGOQNOKSA-N 446.576 3.538 0 1 IHAF CCCC=C(C)[C@H](O)[C@@H]1C(=O)O[C@]2(C)[C@@H](O)Cc3c(cnc(-c4ccccc4C)c3O)[C@@H]12 2356728609 PGFXNTBJNUFXCN-IVYIWDLZSA-N 437.536 3.802 0 1 IHAF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]([C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@H](O)C[C@H]3C2=O)[C@@]1(C)CCO 2356800525 RBUXQUOKORXZMC-LQHSWEGMSA-N 438.649 3.562 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)N(C)Cc1ccccc1)[C@@H](c1cccnc1)N(C)C2=O 4733307 ACJUMISZHGMFOV-BJKOFHAPSA-N 445.519 3.668 0 3 IHAF O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1 13118568 FRUSNVDKBLAUPO-DVECYGJZSA-N 449.503 3.612 0 3 IHAF CN(C)c1ccc(CC(=O)N2CCC[C@@H](c3cc(C(=O)Nc4ccccc4)no3)C2)cc1 61895931 CZXWVAQAKBRUSG-LJQANCHMSA-N 432.524 3.942 0 3 IHAF CCN(CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4[nH]3)ccc2[nH]1 1861200 GWJAQCRMEGDZPA-UHFFFAOYSA-N 432.528 3.555 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccsc1 4055759 OCDYEJNSWZOFFJ-UYAOXDASSA-N 431.945 3.622 0 1 IHAF CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1 13527383 GOYAQHRLQPUEKB-UHFFFAOYSA-N 445.483 3.798 0 1 IHAF O=C1[C@H]2[C@@H]3O[C@@H](C(c4ccc(O)cc4)=C3c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccccc1 13675728 OHYGOJAFSXIBLN-YCAMKHIRSA-N 425.440 3.595 0 1 IHAF COc1cc(CC(=O)NC/C(=C\Cc2ccccc2)COC(=O)C(C)(C)C)ccc1O 26741150 GAICIWMHZLQJKB-RGVLZGJSSA-N 425.525 3.818 0 1 IHAF CCc1c(CC[P@](=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12 26743437 RHRRFKVESPBEFC-KRWDZBQOSA-N 433.416 3.981 0 1 IHAF O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(/C=C/c2ccccc2)cc1 27521193 DOLJQSYCTYZCTL-YSESTWPTSA-N 447.512 3.626 0 1 IHAF CN(CC1OCCO1)[C@@H]1Oc2ccc(C(=O)c3ccccc3)c(O)c2NC12CCCCC2 28118792 PEWABYQTYMMFLB-XMMPIXPASA-N 438.524 3.761 0 1 IHAF CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@H]1CNCCO1 28881186 HSWOQTIYXJOYJD-RTBURBONSA-N 439.293 3.798 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@H]1CCCc2ccccc21 45334384 IVKFBGNLUYZKLZ-WBAXXEDZSA-N 426.586 3.693 0 1 IHAF CC[C@@H]1CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 72135130 PYYXBHCJGTUGIW-ZJDKXOKZSA-N 445.644 3.864 0 1 IHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NCCc3ccccc3)c2cc1OC 82127779 CYNSZAKDVJRCLC-UHFFFAOYSA-N 449.555 3.726 0 1 IHAF COc1ccc(S(=O)(=O)n2cc(C)c3cc(F)ccc32)cc1NC1CCN(C)CC1 95575241 LYRRRUVFXGJDFF-UHFFFAOYSA-N 431.533 3.841 0 1 IHAF OC[C@H]1[C@@H](c2ccc(-c3ccccc3F)cc2)[C@@H]2CN(Cc3cncnc3)CCCCN12 95877072 XNSBVUHLLQGYEX-GSDHBNRESA-N 432.543 3.707 0 1 IHAF O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(O)nc3)nc2n1CC1CCCCC1 100091679 HBGRKJQESAMPCD-UHFFFAOYSA-N 449.555 3.978 0 1 IHAF C/C=C/CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 100791911 WIPQYHNDILMGTM-IAWBDPGVSA-N 425.310 3.977 0 1 IHAF [C-]#[N+]c1c(F)ccc2c1CC[C@H]2CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1 145664368 RVDCSPMPHIFLNZ-XDHUDOTRSA-N 449.526 3.736 0 1 IHAF CC1=C[C@@H]([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169301215 CPQIYYIWZOCUGT-ZZSVKSCCSA-N 442.515 3.955 0 1 IHAF O=C(NS(=O)(=O)C1CC1)c1cc(Cl)c(OC[C@@]23CCCC[C@H]2C3(F)F)cc1F 261091109 DNBLSWMYCDCXHY-WBVHZDCISA-N 437.867 3.905 0 1 IHAF CC1=C(C(N)=O)[C@@H](c2ccc(C(F)(F)F)cc2)N2NC(SCc3ccccc3)=NC2=N1 473137240 XENIVFDNQLNPIO-QGZVFWFLSA-N 445.470 3.985 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(O)c3[nH]2)c1 586930224 ICGCVJOUVFEWBS-UHFFFAOYSA-N 428.558 3.956 0 1 IHAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc5nc(O)[nH]c5cc4[nH]3)CC2)cc1 586954503 DVGYUVWMDBWXIS-UHFFFAOYSA-N 439.541 3.837 0 1 IHAF CNS(=O)(=O)c1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587370867 YKCDDNIWSYSICG-JTHBVZDNSA-N 441.480 3.714 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587777977 KIMAXRIVKIDLOM-NBMXWQODSA-N 449.320 3.624 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587840149 JTEBFYBFKORHHJ-ZMZPIMSZSA-N 427.339 3.757 0 1 IHAF COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccn2)cc1 653890263 IEFZMSHPGLWDFW-UHFFFAOYSA-N 446.532 3.774 0 1 IHAF CC(=O)[C@H]([C@@H]1CCC(=O)N1)[C@@]1(C)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961778762 RQANMZXOMKVRHP-PIBDYAPNSA-N 441.572 3.537 0 1 IHAF O=C(O)c1csc2c1CCC[C@]21N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962629935 GTCHBYHBJHIFJD-KBXCAEBGSA-N 427.400 3.524 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H]([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)COC1(C)C 962711820 NGFOZZMDBYZJQH-BZUAXINKSA-N 428.451 3.745 0 1 IHAF COc1ccc([C@]2(CC3C(=O)CC(C)(C)CC3=O)NCCc3c2c(C(C)C)nn3C)cc1 962917000 KBGMSJCNTCCQRH-SANMLTNESA-N 437.584 3.906 0 1 IHAF COCCN(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963179012 PCQLSBIFNXZIJG-KDOFPFPSSA-N 443.853 3.525 0 1 IHAF CCN(CC)C(=O)CNC(=O)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772569934 VXATYEGAHCWNRC-UHFFFAOYSA-N 428.439 3.958 0 1 IHAF CC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772592180 ALCCSKSLDBVVGU-LEWJYISDSA-N 448.548 3.617 0 1 IHAF O=C(NOCCO)c1cc2c(c(F)c1Nc1ccc(Br)cc1Cl)OCC2 1857642084 SILGQAMKYFLQJX-UHFFFAOYSA-N 445.672 3.574 0 1 IHAF COC(=O)C1=C[C@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@@H](O)C(C(=O)OC)=CCC1 2356499758 KBQKZBYGDQCBTJ-IFMALSPDSA-N 434.529 3.581 0 1 IHAF CCCC(=O)O[C@@H]1[C@H](OC(C)=O)O[C@@H]2O[C@@H]3OC(=O)C(=CC=C4CCCC(C)(C)C4)[C@@H]3[C@@H]21 2356788108 BWSZCKKJVLOPJO-KJPOAIDHSA-N 448.512 3.542 0 1 IHAF O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 13864289 HLZHNRNWOPIWCL-UHFFFAOYSA-N 429.860 3.685 0 1 IHAF CN(C)CCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964603 LOTDJSIGSZFYQP-UHFFFAOYSA-N 445.585 3.818 0 1 IHAF Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCC3)c(=O)c2c1 34861055 GWRKHKXXWICLCZ-UHFFFAOYSA-N 445.928 3.527 0 1 IHAF CN(C)[C@@H]1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)C1 36477682 AUTULOUVQMXQFP-HXAGEGRHSA-N 430.600 3.769 0 1 IHAF CCCC(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 40953253 KUONZJIOVTTYDV-QATZYRQISA-N 446.676 3.674 0 1 IHAF Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@@H](N)Cc3ccccc3)n(C)c2=O)c1 63539622 PEEMSUJXJVLHFP-QFIPXVFZSA-N 425.536 3.800 0 1 IHAF CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1 84687426 ORPIJQUKJUZRPA-UHFFFAOYSA-N 439.541 3.818 0 1 IHAF CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H](N)CC2 88260540 WUUAVEZVOITAFJ-XLIONFOSSA-N 443.396 3.521 0 1 IHAF CN[C@@H]1CCc2c(c3cc(OC)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 95555079 XOAJSSJGAXVIQP-CQSZACIVSA-N 438.471 3.982 0 1 IHAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Nc4ccccc4)C[C@H]23)cc1 95664520 ZQAXJWPOQVZRPT-MZKUHISZSA-N 441.531 3.865 0 1 IHAF COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175358 DADFLUITEZWZLO-KDOFPFPSSA-N 435.549 3.861 0 1 IHAF COc1ccc(-c2cc3ncccc3c(O[C@@H]([C@H]3CNC(=O)C3)C(F)(F)F)n2)cc1OC 141916805 PZLPEKLPBWHIEV-XCLFUZPHSA-N 447.413 3.760 0 1 IHAF O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCOCC5)ccc4[nH]3)c2c1)[C@@H]1CC1(F)F 146973072 PVMIBRDKTVSNOE-HNNXBMFYSA-N 438.438 3.537 0 1 IHAF C[C@H](Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)C(C)(C)O 169684925 XJQPUMGIUIXVMH-UXMMLNGASA-N 428.356 3.589 0 1 IHAF Cc1nc(N[C@@H](C)c2cccc(OC[C@H](O)CO)c2)cc(-c2ccc3ncsc3c2)n1 205336609 VVSKAJRUQNMWDK-KBXCAEBGSA-N 436.537 3.967 0 1 IHAF COc1cc(Cl)ccc1-c1ncnc2cc(S(=O)(=O)Nc3ccncn3)ccc12 215524104 GZIANGHHXXTADD-UHFFFAOYSA-N 427.873 3.550 0 1 IHAF CC(C)[C@@H](CN1CCC(c2cccc(F)c2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 473114585 NWJMJFPTOCOBGI-JWQCQUIFSA-N 439.575 3.566 0 1 IHAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587517014 ZCWKETGGELQZNZ-DEOSSOPVSA-N 440.496 3.539 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cccc(C)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587597308 YDBISRCXUAICTR-SQJMNOBHSA-N 432.428 3.690 0 1 IHAF COc1ccc2oc(N)c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)c2c1 587743629 DZDDBULWQGGIGG-LZVRBXCZSA-N 433.277 3.909 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccncc2)([C@@H]2CCCN(C)C2=O)N1 587763996 BHHOPAKROAHAOL-FQWGINHLSA-N 432.337 3.629 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCc2nnc(C3CC3)n2C1 587863635 OGGFFJPAKFQCSI-ZDUSSCGKSA-N 431.418 3.949 0 1 IHAF COCCc1noc(-c2ccc(-n3nc(-c4ccc(C(F)(F)F)nc4)cc3OC)nc2)n1 587868146 HAQMOFUZOSKMPB-UHFFFAOYSA-N 446.389 3.596 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)Cc3ccc(OC)c(OC)c3)[nH]c2c1 587926766 PBCZSQGQKFXRGW-OAHLLOKOSA-N 431.558 3.957 0 1 IHAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(C)CC3)nc21 1857564156 YTHQLZNXYOJCCO-UHFFFAOYSA-N 433.482 3.790 0 1 IHAF CCCCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1I 1857634619 IGEFDUSKWQAQPF-UHFFFAOYSA-N 430.267 3.914 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C4=CCCN5CCC[C@@H]2[C@@]45C[C@@H](C)[C@@H]3O)ccc1O 2356695516 JUXDPHXWDQRBQF-WVZXPVSISA-N 439.552 3.527 0 1 IHAF O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 788963 OLFVPRASBUPEIM-IRLDBZIGSA-N 436.483 3.578 0 1 IHAF O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 2498843 KLKSMTXTOSDJBA-UHFFFAOYSA-N 449.436 3.654 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4215453 PLYNTVHPJLJFPG-VJBMBRPKSA-N 429.561 3.836 0 1 IHAF CC(=O)O[C@H]1/C(C)=C\C[C@@H]2C(C(C)C)=CC(=O)O[C@]2(C)CC/C(C)=C2/OC(=O)C[C@@]21O 13374190 JRKKTRKUMGTMCG-DYPWDPNTSA-N 432.513 3.514 0 1 IHAF COc1ccccc1N1CCN(Cc2ccc(CN(Cc3ccccc3)C(C)=O)n2C)CC1 13743858 GYDBESXMPQTKHX-UHFFFAOYSA-N 446.595 3.905 0 1 IHAF CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccoc2)CCO3)C1 14996342 ZOWNNQXWEWJZIH-QFIPXVFZSA-N 425.573 3.755 0 1 IHAF COc1ccc(C2=C[C@@H](c3ccc(Br)cc3)N(C(=O)CCC(=O)O)N2)cc1 33788591 OSIVYJZITVZLGC-SFHVURJKSA-N 431.286 3.752 0 1 IHAF CN1CC[C@@H](N(C)c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn23)C1 36479479 ICZPLMCVXJLMHV-HXAGEGRHSA-N 430.600 3.769 0 1 IHAF COc1cc2nc(N3CCSCC3)nc(NCCc3ccc(O)cc3)c2cc1OC 82127668 LONOFLMYEUZDFM-UHFFFAOYSA-N 426.542 3.560 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@@H]34)cc2)c1 95873952 FXRYMTSBZMVEHX-GVAUOCQISA-N 437.584 3.705 0 1 IHAF O=C(c1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2)N1CCOCC1 100620862 PTYADGABOALWNI-NOZRDPDXSA-N 443.547 3.752 0 1 IHAF Cc1ccccc1-n1c(SCC(=O)NC[C@@H]2CCCO2)nc2c3ccccc3nc-2c1O 102802417 NMGDCMYBTIPHAD-INIZCTEOSA-N 448.548 3.927 0 1 IHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 299850452 SPOIYSFQOFYOFZ-AZFAPTQNSA-N 449.632 3.594 0 1 IHAF N=c1nc(NC2CCS(=O)(=O)CC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2[nH]1 473099762 HJUQMVWQTABEMK-UHFFFAOYSA-N 442.488 3.779 0 1 IHAF COc1cc2c3c4c(c(O)cc(C)c14)C(=O)O[C@@H]3[C@@H]1C[C@@H](C)O[C@]1(C[C@H]1CCC(=O)O1)O2 474610004 ZALCZOUYJXZXGH-GJVQXUEASA-N 440.448 3.683 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(OC(C)C)cc2[nH]1 586946107 NTNRESWRDDYAOF-KRWDZBQOSA-N 429.542 3.783 0 1 IHAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 586946142 SDPHBTVBVHYGJD-UHFFFAOYSA-N 428.417 3.777 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCc1c-2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586987059 JXLUOHFYZIPQCN-UHFFFAOYSA-N 425.444 3.828 0 1 IHAF c1cc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2cc1CN1CCOCC1 587017143 IQCMZLRQKFQFSU-UHFFFAOYSA-N 448.548 3.881 0 1 IHAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547030 KVDKUUXSBNINHR-RHSMWYFYSA-N 432.297 3.853 0 1 IHAF C[C@@]1(CCN2C(=O)c3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587580673 CUEOPCAEWDKSTJ-NLFFAJNJSA-N 429.428 3.799 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587368 GHGBZXUDQVQJID-CYFREDJKSA-N 430.416 3.689 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762143 XGJGFRSBSNOGCC-ZSEKCTLFSA-N 444.304 3.831 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587833952 JDWHMKWWOGARAK-LAJNKCICSA-N 434.305 3.864 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NS(C)(=O)=O)cc2)N1 587838953 FEBKYCMFRRUONX-ADLMAVQZSA-N 427.339 3.757 0 1 IHAF COC(=O)[C@]1(CC(=O)c2cccs2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587844464 AQECQBPBCGIRRZ-XTZNXHDOSA-N 426.307 3.825 0 1 IHAF O=C(c1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1)N1CCN(CCO)CC1 587967468 HWLYFAOGBWJANX-LUAWRHEFSA-N 426.520 3.637 0 1 IHAF Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)n[nH]1 1772585934 HOMGIPMXDYGBBQ-UHFFFAOYSA-N 433.520 3.729 0 1 IHAF CCONc1nc(-c2cccc(C(F)(F)F)n2)nc(=Nc2ccnc(C(F)(F)F)c2)[nH]1 1857599810 PRTLJYLUVDJKCL-UHFFFAOYSA-N 445.327 3.895 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](O)(CO)CO2 2356727541 LAJZFNUUUUJYJR-AFHBLPQGSA-N 446.628 3.801 0 1 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(F)cc1Cl 4050466 GSWJCKQSRYLTSC-IRLDBZIGSA-N 443.906 3.700 0 1 IHAF CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C 12078090 HWRWKMDIWYPGQV-SFHVURJKSA-N 430.512 3.598 0 1 IHAF O=S(=O)(Nc1ccc2ccn(CCN3CCCC3)c2c1)c1c(Cl)nc2sccn12 13611703 KHSVTQPJGFBVJP-UHFFFAOYSA-N 449.989 3.901 0 1 IHAF COc1cc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c(OC)c1OC 15271543 HIOYPZCHCYZULK-UHFFFAOYSA-N 432.425 3.520 0 1 IHAF biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cn2)cc1 28890906 SFODCVREAVNNRI-UHFFFAOYSA-N 443.956 3.864 0 1 IHAF COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCCCC1)CC2 29124017 MSIUIQPTOIOTPK-JOCHJYFZSA-N 442.943 3.844 0 1 IHAF O=C(OCCF)[C@H]1[C@@H]2CC[C@H](C[C@H]1c1cccc(/C=C/I)c1)N2 40873302 MBCIBUXZJAIISR-CSYJZBQBSA-N 429.273 3.829 0 1 IHAF COc1ccccc1CCNc1ncc(C(=O)N2CCOCC2)c(-c2cccc(C)c2)n1 82145305 MNJKUFBGLAUGNU-UHFFFAOYSA-N 432.524 3.588 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(Cc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95798131 NXIYWKQBZDHEIP-WEWMWRJBSA-N 446.522 3.672 0 1 IHAF CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 102004584 WFGSSWOJKQZJCC-DNQXCXABSA-N 428.481 3.919 0 1 IHAF Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NC2CCOCC2)cn1 141429248 OZPDTGUHKZLDCP-UHFFFAOYSA-N 429.423 3.811 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)O[C@H](C)CN3S(C)(=O)=O 149721781 KGAJGRJEUWRPJD-CHWSQXEVSA-N 446.500 3.844 0 1 IHAF CCCSc1nnc(N2C(=O)C(=O)[C@@H](C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 169689030 HEAOQBLZPLOASJ-CABCVRRESA-N 445.497 3.928 0 1 IHAF COc1ccccc1N1CCN(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 205635860 UYEZXWNQNFQUCD-UHFFFAOYSA-N 426.948 3.772 0 1 IHAF Cc1cnc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cn1 210622118 XMXFSOOGAKPINO-UHFFFAOYSA-N 435.572 3.698 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4c4ccccc4C)ncc23)ccn1 219753560 XFQZFSRWYJFSBR-IRLDBZIGSA-N 441.539 3.856 0 1 IHAF COc1cc(Cc2cnc(=N)n([C@@H](C)c3ccc(F)cc3)c2O)ccc1-n1cnc(C)c1 299812038 LUHSVRWIUYJELD-INIZCTEOSA-N 433.487 3.910 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 586946308 JOFSBQVZJWRTGK-LBPRGKRZSA-N 426.325 3.994 0 1 IHAF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581355 HCEZOIYMYIOEKB-ZEQKJWHPSA-N 446.503 3.813 0 1 IHAF C[C@]1(c2cc(N3CCOCC3)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599114 ZWDHWGDXVRRDTE-RCZVLFRGSA-N 432.476 3.688 0 1 IHAF O=C(c1cc(Br)c(Br)[nH]1)n1ncc2ccc(Cl)cc2c1=O 587651566 WCWFCXQMLPFAEO-UHFFFAOYSA-N 431.471 3.592 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3ccncc3N)c(=O)c3ccccc23)cc1OCC 587672749 ZLTJRSCTEIBSRY-UHFFFAOYSA-N 430.464 3.527 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2ccccn2)N[C@H](C)Cc2cc(Br)c(F)cc21 587775335 ZGTKVIVHBDKNNN-ODXCJYRJSA-N 435.293 3.549 0 1 IHAF CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(OC)cc3)nc12 653742676 OIZGQXOLVFAPHD-UHFFFAOYSA-N 437.544 3.819 0 1 IHAF CCOC(=O)[C@H]1Cc2ccncc2[C@@]12NCC1(CCOCC1)c1cccc(C(F)(F)F)c12 962952111 HIWOIBCBEGFTLO-JPYJTQIMSA-N 446.469 3.731 0 1 IHAF CC(C)(C)n1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)nn1 963412692 FLLMQJXIKDACCF-RBBKRZOGSA-N 443.507 3.756 0 1 IHAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@H]1O 2356712856 PXLTVWHAURQFLZ-POWMQGIYSA-N 432.630 3.719 0 1 IHAF C[C@@H]1OC(=O)C2=C1[C@H](O)C[C@@H]1[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(CO)[C@@H]3C[C@@H](O)[C@@]21C 2356801007 QJJOGKCSJQTXOP-XURSZVJSSA-N 432.601 3.601 0 1 IHAF Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 2459309 RJSLXODHMZLCHD-UHFFFAOYSA-N 435.343 3.857 0 1 IHAF Cc1ccc(C[C@@]2(CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)CCC(=O)N2)cc1 12218448 CNGMBUJDDVOGDQ-MHZLTWQESA-N 433.596 3.932 0 1 IHAF CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(N3CCC[C@@H]3CO)nc21 13834635 YPERIVBOBZLCDS-OAHLLOKOSA-N 431.338 3.874 0 1 IHAF COc1ccc(OC)c(Nc2nc3ncccc3nc2NS(=O)(=O)c2ccccc2)c1 34891447 ITRHLKLNBDQTNL-UHFFFAOYSA-N 437.481 3.586 0 1 IHAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3=O)CC2)nc1 40895239 HWMRDBKBMQHAFV-UHFFFAOYSA-N 447.564 3.751 0 1 IHAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95874840 NFGCDKGNBZIXOR-VJGNERBWSA-N 444.579 3.577 0 1 IHAF CC(=O)c1ccc(OCCCCOc2ccc(-c3nnn[nH]3)cc2)c(Br)c1O 96305492 WQSWSCFDPJRFHF-UHFFFAOYSA-N 447.289 3.775 0 1 IHAF CCCNCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNCCC)ccc1-2 96938032 WZERVYYUBGBKQE-UHFFFAOYSA-N 436.556 3.554 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](CN)CC3)ncc2Cl)n1 115457032 ULYRZLIASWIAQZ-MAEOIBBWSA-N 445.011 3.984 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)cc2OC2CCCC2)ncc1Cl 147715864 ALRGQGBENBSZCV-UHFFFAOYSA-N 443.935 3.709 0 1 IHAF CCN(C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)[C@H](C)c1ccccc1 204960924 MIHARYMYJXBWIL-GOSISDBHSA-N 442.581 3.632 0 1 IHAF C[C@H](N)CNc1nc(-c2ccncc2)nc2sc3c(c12)CCN(C(=O)OC(C)(C)C)C3 223675062 QGOMFOMRHUXVJA-ZDUSSCGKSA-N 440.573 3.806 0 1 IHAF COc1ccc(-c2noc(CNCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1 299862971 OEIWOBHSMWRABY-UHFFFAOYSA-N 429.480 3.870 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299882320 PLYNTVHPJLJFPG-WTIAFYNJSA-N 429.561 3.836 0 1 IHAF CCCC(Br)(CCC)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586971311 RBRNNQVLSKUUBK-UHFFFAOYSA-N 444.395 3.774 0 1 IHAF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c1 587202087 AAEFUABYHYBTRI-UHFFFAOYSA-N 435.528 3.912 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587240801 XAPFPHZJULVTHJ-JJJFATQHSA-N 433.480 3.955 0 1 IHAF CCN1N=C(C(=O)O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585362 CQCDRXGZEOCPLM-NTKDMRAZSA-N 430.416 3.530 0 1 IHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610924 YJSXYWIQRNBGNS-WLMSZQSKSA-N 444.505 3.807 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587707358 ULKDRNNPJQYZEP-JDNHERCYSA-N 434.231 3.887 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CCN(c2ncccn2)CC1 587863436 JYNPIQJJKSKFAH-UHFFFAOYSA-N 431.418 3.924 0 1 IHAF Nc1c([C@@]2(c3ccc4c(c3)OCO4)N[C@H](C(=O)O)Cc3cccc(F)c32)oc2ccccc12 962892510 GAGYQAODZINHBR-GKVSMKOHSA-N 446.434 3.774 0 1 IHAF C[C@@H](N=c1nc(-c2cccc(C(F)(F)F)n2)nc(NC(=O)c2ccccc2)[nH]1)C1CC1 1857769781 IQRLKQDCDTZTJN-GFCCVEGCSA-N 428.418 3.837 0 1 IHAF O=C(O)c1ccccc1C(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccccc1)c1ccccc1O2 2356290014 HBIFHRWQVOVBKU-GCJKJVERSA-N 442.471 3.594 0 1 IHAF CC=C(COC(=O)C=C(C)C)C(=O)OCc1ccn2c1[C@H](OC(=O)C=C(C)C)CC2=O 2356768241 LNJLPJMURUHNJU-GOSISDBHSA-N 429.469 3.581 0 1 IHAF CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 8591270 JBSMRQLAWQVGBN-UHFFFAOYSA-N 432.572 3.818 0 3 IHAF O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 15080582 FYILZDVLNOHWES-MRXNPFEDSA-N 430.434 3.532 0 3 IHAF CC[C@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775730 UYNZJMZAFMHTTJ-LBPRGKRZSA-N 425.323 3.911 0 1 IHAF COC(=O)C1=CCCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 13449228 QXQKGNURVHRKFL-KRWDZBQOSA-N 425.356 3.722 0 1 IHAF COc1ccc(CCNC(=O)[C@H]2C[C@@H]3Cn4c(nc5cc6ccccc6cc54)[C@@H]3N2C)cc1 13660806 JKBOMXWEKIOBAQ-NIJXNBFTSA-N 440.547 3.932 0 1 IHAF CCCOc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 13826222 OEVBYEYQDKXLFG-SFHVURJKSA-N 427.497 3.652 0 1 IHAF CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC 13982915 QWNVYGCSKJLQIT-GFCCVEGCSA-N 431.899 3.741 0 1 IHAF N=C(N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1 14950695 MBUSOSLPKAWWDF-UHFFFAOYSA-N 439.401 3.613 0 1 IHAF O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCOCC3)cnc2c1 40576199 BGKRRDHVNRAVDV-UHFFFAOYSA-N 432.402 3.503 0 1 IHAF CC(C)[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OC[C@H]1CCCN1C 82082573 ODMFUYWLOQTNRB-SJLPKXTDSA-N 435.977 3.855 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 82207739 VQLQAQBKBFGJAC-LLVHLXGMSA-N 446.588 3.505 0 1 IHAF O=C(NCCOc1ccccc1)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 82211177 VIEKTZSAQVJVSC-VXKWHMMOSA-N 440.540 3.655 0 1 IHAF CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2[nH]c(CC(C)(C)C)nc21 95580674 TXOQWIUPZLATHK-TUNNFDKTSA-N 440.632 3.710 0 1 IHAF O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95894309 KIOABNLOXBVBAW-RJGXRXQPSA-N 449.457 3.986 0 1 IHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@H]1c1[nH]cnc1Cl 103222099 HGXXGGLWEKZYOD-SFHVURJKSA-N 429.904 3.647 0 1 IHAF COc1ncc(-c2cnc3[nH]c(-c4cc(NC(=O)N5CCCC5)ccc4F)nc3c2)cn1 103270909 OYNORQDIJDVMQL-UHFFFAOYSA-N 433.447 3.857 0 1 IHAF Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccccc4F)C[C@@H]3C2)n1 116821958 OTZAPENGWUMGOV-IAGOWNOFSA-N 437.544 3.873 0 1 IHAF COCCCNS(=O)(=O)c1ccc(Nc2cc(OC)cc(OC)c2)cc1C(F)(F)F 146264945 QIVAUKQYFWWWPZ-UHFFFAOYSA-N 448.463 3.781 0 1 IHAF COc1cc(OCCN)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204169733 HWPCUDFQBWGXQP-UHFFFAOYSA-N 444.539 3.925 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4C[C@H]31)[C@@]2(C)O 255220027 IQDIERHFZVCNRZ-MMZKTPFNSA-N 429.645 3.886 0 1 IHAF NC1=N[C@@](c2cccc(-c3cnc[n+]([O-])c3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 299854237 WMBZGQBNOGDEBN-DEOSSOPVSA-N 447.420 3.865 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299879281 KLWIUETVKGBYKV-VDKIKQQVSA-N 429.520 3.694 0 1 IHAF COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=C[C@@H]4CN(S(C)(=O)=O)C[C@H]4C3)cc12 473179287 BYWUYRYQHZYENJ-ZIAGYGMSSA-N 445.491 3.811 0 1 IHAF COc1cc2c(c(OC)c1)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)C(=O)N2 587347154 LLNXQLLZMJSWLT-RDPSFJRHSA-N 435.407 3.755 0 1 IHAF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)Nc1ccc(I)cc12 587501032 AXJCMBDMSYCOHR-FQEVSTJZSA-N 445.256 3.983 0 1 IHAF O=N[C@@H]1CCn2c(O)nc3cccc(c32)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587586183 JDPKUVGYHVSSBB-YDIMBITNSA-N 443.415 3.843 0 1 IHAF O=C(O)CC[C@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612458 UULNTZUYJJXJOM-RCZVLFRGSA-N 448.427 3.885 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(C)(=O)=O)c(F)c2)N1 587725892 SMUDXIFIVZLABR-MGNBDDOMSA-N 430.314 3.929 0 1 IHAF CCN1c2ccccc2[C@]2(CS1(=O)=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587841739 CITNCERTSJOYFY-BLVKFPJESA-N 439.350 3.536 0 1 IHAF CCNC(=O)c1cccc2nc(-c3cc(Br)nn3-c3ncccc3Cl)[nH]c12 653821654 ICMOPUBZDJPEFD-UHFFFAOYSA-N 445.708 3.976 0 1 IHAF O=C(O)CCCC[C@]1(c2cc(F)c(F)c(F)c2F)N[C@H](C(=O)O)Cc2cccc(F)c21 962901918 SUABKPXZSBLTTG-LHSJRXKWSA-N 443.368 3.870 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(N3CCNC3=O)cc2)N1 963189685 MWQUESFHXWVIER-YOEHRIQHSA-N 439.821 3.577 0 1 IHAF O=c1cc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cccnc3)ccc1-2 1772586194 QCKLDADKJFGFNP-OAQYLSRUSA-N 439.471 3.747 0 1 IHAF COc1ccc2nc(C[C@@H]3C[C@H](C(C)C)[C@@H](CNC(=O)c4cnccn4)C=C3C)[nH]c2n1 2356292364 QAFQMIZJJVPSBQ-RCCFBDPRSA-N 434.544 3.584 0 1 IHAF CC[C@H](C)[C@H](NC)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc12 2356781653 BONVYOKAPOATIH-BONVTDFDSA-N 445.199 3.986 0 1 IHAF CCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccsc2c1=O 2909322 DMXYJFTVOUGPAS-UHFFFAOYSA-N 442.610 3.699 0 3 IHAF CCOC(=O)[C@H]1CCCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)C1 4079365 LYWIRLBJYVZPMD-HNNXBMFYSA-N 427.526 3.726 0 3 IHAF CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)[C@]21CC(c2ccccc2)=NO1 13660484 IZEXTXPOVDCQLD-RUZDIDTESA-N 436.483 3.981 0 3 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H](C1CC1)N1CCN(C/C=C/c2ccccc2)CC1 95569860 ZMVPLGMEDYXUHP-CIFMFNLYSA-N 433.552 3.506 0 3 IHAF COc1cccc(CN2CC3(CCN(C)CC3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 95865438 WKAUJDJZUQOQNH-XMMPIXPASA-N 449.595 3.708 0 3 IHAF Cc1nc2nc(SCc3cc(=O)n4c(C)cccc4n3)nn2c(C)c1Cc1ccccc1 3040298 UEUNCGXEZUYFOD-UHFFFAOYSA-N 442.548 3.941 0 1 IHAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCC(C)(C)CO 4077629 VJNUQAUXOWZUAK-TZIWHRDSSA-N 430.932 3.965 0 1 IHAF N=C(N)c1cccc(O[C@@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1 26377572 ASNZDVQVMZCLKA-HSZRJFAPSA-N 442.519 3.965 0 1 IHAF C[C@@H](CN(C)C)Cn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 27326247 ONUPJWZPUKHDKJ-AWEZNQCLSA-N 444.366 3.890 0 1 IHAF Cc1cccc(N2CCN(CCCN3C(=O)C[C@@H](c4ccccc4Cl)C3=O)CC2)c1 42888996 BEZUVPRKLWXQQX-NRFANRHFSA-N 425.960 3.703 0 1 IHAF CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccc2c(N)nc(N)nc2n1 53683794 FDJWFDQRPKKBFA-UHFFFAOYSA-N 428.496 3.689 0 1 IHAF in-vivo CN1CCN(C(=O)N2CC(O[C@@H](c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1 73293229 XFOVJUTVLYZJKU-IBGZPJMESA-N 435.355 3.546 0 1 IHAF CC(C)Cc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccs1)C3 82196028 JRPDCDXKFQXVBB-UHFFFAOYSA-N 438.475 3.745 0 1 IHAF Cc1ccccc1Cn1cc(CSC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 96285713 WKLCRETYCRDZQL-UHFFFAOYSA-N 447.630 3.706 0 1 IHAF CN1CCN(CCOc2ccc3oc(-c4cc5ccccc5cn4)c/c(=N\O)c3c2)CC1 117381618 VTZVTNGEOSWIEY-HPNDGRJYSA-N 430.508 3.564 0 1 IHAF CCCS(=O)(=O)N1CC(Oc2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H](N)CC3)C1 143229107 ZEHJDLQFSGUSOK-DHIUTWEWSA-N 449.016 3.743 0 1 IHAF CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc([S@@](C)=O)cc2)c1 169310060 ORNNKGOCLOYMKO-GDLZYMKVSA-N 446.525 3.641 0 1 IHAF CC(C)(C)NC(=O)c1coc([C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2Cc2ccccc2CCC(=O)O)n1 169367842 KRNNSVFLMXRFAE-SFFNPBHPSA-N 426.513 3.724 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@]2(O)[C@@]3(CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@]42C)C[C@@H]1[C@@]1(CO1)C3 238760529 VSHVDZGVXXVKRY-CIUPQIFXSA-N 432.557 3.856 0 1 IHAF CS(=O)(=O)N[C@@H](c1ccc(CN2CCO[C@H](c3ccc(F)cc3)C2)cc1)C(F)(F)F 261137809 MMINFYMWTHZSPV-OALUTQOASA-N 446.466 3.552 0 1 IHAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1C[C@H]1CC[C@H](C(=O)Nc2cccc3cccnc23)CC1 261174912 UQOJIGPIMOLYHM-XDOCLBHYSA-N 429.520 3.787 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(OC4CCCC4)ncc3F)C2)cc1 261189876 YRRDGQSMMAVACZ-MGPUTAFESA-N 428.508 3.792 0 1 IHAF NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[n+]([O-])c(C(F)F)c2)c2cccc(F)c21 299854118 UNSNINDRKQJMGU-DEOSSOPVSA-N 447.420 3.865 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cnc(C(F)(F)F)[nH]c-2n1 586984667 NWOTZPMBXNDNRW-NSHDSACASA-N 428.212 3.506 0 1 IHAF CS(=O)(=O)c1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586985697 ZXGCZVBJTRUDBC-GOSISDBHSA-N 434.359 3.914 0 1 IHAF O=C(c1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1)N1CCN(CCO)CC1 587053537 DYCBRQPEOCNDNX-FNORWQNLSA-N 445.350 3.790 0 1 IHAF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ncc[nH]c-5n4)(C3)C1)C2 587088862 TVTDXIPUBFDYNJ-FPXVXZFJSA-N 431.327 3.706 0 1 IHAF Cn1nc(C(F)(F)F)cc1-c1nc2c(I)cnc(Cl)c2[nH]1 587116747 CRXPDBAGQZHGGH-UHFFFAOYSA-N 427.555 3.635 0 1 IHAF CCOC(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587183970 MNGVFWFAHRGQJX-AWEZNQCLSA-N 435.265 3.587 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](Cn2cccnc2=O)(c2ccccc2)N1 587777061 YWRGKBYIQNPPNA-SZNDQCEHSA-N 428.305 3.623 0 1 IHAF COC(=O)c1ccc([C@@]2(CCC(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)cc1 962891783 CPJVAVKTWGIOLU-FXAWDEMLSA-N 425.378 3.797 0 1 IHAF O=C(NCCN1CCC2(CC1)CNC(=O)N2c1cccc(F)c1)c1ccc2ccccc2c1 1772618814 BYFCBILNFVVIKQ-UHFFFAOYSA-N 446.526 3.773 0 1 IHAF COc1ccc(C(=O)Nc2ccccc2-c2nnn(-c3ccc(OC)c(OC)c3)n2)cc1 1772633488 KWDBAVJBAYGIMP-UHFFFAOYSA-N 431.452 3.607 0 1 IHAF COc1cc2c(cc1OC)-c1nc3ccccc3c(NCCN3CCN(C)CC3)c1CC2 1772656208 JHSKJDJGUXJKSJ-UHFFFAOYSA-N 432.568 3.677 0 1 IHAF CCC(=O)O[C@@H]1CCC(C)=C[C@]2(O)OC(=O)C(C)=C2C[C@@H]2C(C)=CC[C@H](OC(C)=O)[C@@]12C 2356571620 WKGXOOPPELFFLY-WPQWVOAUSA-N 446.540 3.905 0 1 IHAF COC(=O)[C@@H](CC(C)C)NC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 2356832574 IBSRGCBHIASQMQ-GOSISDBHSA-N 435.476 3.628 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@@H]1C(=O)NCCCOC 4214020 XQAYTTKSDSFDNQ-WOJBJXKFSA-N 436.549 3.879 0 1 IHAF CC1(C)CCc2cc([C@H]3Oc4c5c(cc(O)c4C(=O)[C@H]3O)OC(C)(C)CC5)c(O)cc2O1 15216503 SUOZNAKMRAJWAA-FYYLOGMGSA-N 440.492 3.982 0 1 IHAF biogenic Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O 35080029 FVXBVGUSRQAIDN-HJWRWDBZSA-N 439.515 3.805 0 1 IHAF COc1cccc(Nc2c(C(N)=O)cnc3ccc(S(=O)(=O)c4ccccc4)cc23)c1 36410275 IURZMJIFWFMQKM-UHFFFAOYSA-N 433.489 3.919 0 1 IHAF CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@@](C)(CC3CCCCC3)C2=O)cc1 45258610 WDGLTZMAIOYGIK-DEOSSOPVSA-N 427.593 3.882 0 1 IHAF Nc1nc(=O)n([C@H]2CC[C@H](NC(=O)c3cccc(-c4cccc(Cl)c4)c3)C2)cc1F 49048965 QEIMRMQJXBGKST-ROUUACIJSA-N 426.879 3.809 0 1 IHAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)N(C)C)nnc2c1F 84741662 PTXRXMIWYZJYGZ-UHFFFAOYSA-N 431.462 3.811 0 1 IHAF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c2oc(=O)c(-c3ccc(OC)cc3)cc2c1 95597658 TUXABCWABVBVOV-NRFANRHFSA-N 448.475 3.968 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@@H](CO)N3C)cc1 95878149 NELNRVBWIKXZCX-AVPJRLCVSA-N 443.547 3.700 0 1 IHAF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1cccc(N)c1)C2 103296375 DYAQNGNYEWYVDT-QGUHJXFESA-N 430.548 3.665 0 1 IHAF CN(C)S(=O)(=O)c1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1 140113734 AADRUJRVSRUGMB-UHFFFAOYSA-N 445.548 3.546 0 1 IHAF COc1cccc(CNC(=O)c2nc3scc(COCc4ccccc4)c3c(=O)[nH]2)c1 149708772 JSYCWYGCWPUYSY-UHFFFAOYSA-N 435.505 3.640 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OC[C@@H]3CC3(F)F)cc1[C@@]21N=C(N)N(C(C)C)C1=O 201269524 NRVDQOVBBRWYRO-RQLXNPPFSA-N 447.526 3.613 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1 207616398 MWMDRWOZUKCWOR-UHFFFAOYSA-N 443.507 3.858 0 1 IHAF CCCn1cc2c(n1)N=C(NC(=O)Nc1cccc(Cl)c1)[C@H]1N=C([C@@H]3CCCO3)N=C21 207683389 AQJYVSDITBKWSI-RDJZCZTQSA-N 439.907 3.561 0 1 IHAF in-vitro Oc1ccc2cc1Oc1ccc(cc1)CC[C@@H]1[CH][C@H](O)[CH][CH][C@@H]1[C@H]1[CH][CH][C@H]([CH][C@H]1O)C[C@H]2O 238767381 FTKFGIGAAGDWII-VXVUNFMNSA-N 446.543 3.994 0 1 IHAF C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN(Cc1ccco1)C[C@H]1CCCO1 299877190 GVLCACGVZZREFK-VTAGXRHKSA-N 429.557 3.788 0 1 IHAF Brc1cnc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2c1 586969152 GXQMBSSQVMFABY-UHFFFAOYSA-N 432.259 3.791 0 1 IHAF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1 587142362 WXKQUZSUPVUREW-UHFFFAOYSA-N 426.473 3.684 0 1 IHAF O=C(c1c(CO)oc2cc(Br)cnc12)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 587276925 UOWSRTWDHUMRHV-JTQLQIEISA-N 449.688 3.972 0 1 IHAF CN(C)S(=O)(=O)c1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587609840 WGMDWPISPCHKDT-NZQKXSOJSA-N 439.489 3.520 0 1 IHAF Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cc(F)cc3C(F)(F)F)nc(N2CCCCC2)n1 962699324 IOOLZIAZQGHNHH-ZWKOTPCHSA-N 438.425 3.622 0 1 IHAF Cc1nn(CC(F)F)cc1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922341 RGAVMOMXCFYARE-PZJWPPBQSA-N 429.423 3.643 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@]2(C1)c1ccsc1CCN2Cc1cccnc1 963017587 WTYLTBPCFCAOSC-JPYJTQIMSA-N 429.586 3.789 0 1 IHAF Cn1cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)c(CN2C(=O)c3ccccc3C2=O)n1 963125356 ULQBZXAVLSFQKF-HXUWFJFHSA-N 441.318 3.758 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(Cc1c(C)n[nH]c1C)N(C(=O)c1ccccc1N)CC2 963135863 DEFJVEHIQZMUEZ-RUZDIDTESA-N 434.540 3.782 0 1 IHAF CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(CCF)C2 1772639121 HTZPLPXSOKGAHL-UHFFFAOYSA-N 449.521 3.951 0 1 IHAF CCOc1cccc(-c2cn3c(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cnc3cn2)c1 1857595168 CYYMZTJSKWJMEY-UHFFFAOYSA-N 441.535 3.850 0 1 IHAF C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O 2356539866 CZPZAVXEEBSUDO-CRNYATMXSA-N 448.644 3.880 0 1 IHAF C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]3C[C@H](O)[C@@]45CC(=O)O[C@@H]4C[C@@H](O5)[C@H]3CC[C@@H]21 2356790445 FOZBNEJOSHJUTL-YDDBGRNBSA-N 432.601 3.842 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@]2(O)c3ccccc3N3C=Cc4c([nH]c5ccccc45)[C@H]32)c1 2356841436 NIOPYJKEIVSAPL-DOEKTCAHSA-N 439.515 3.908 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)cc1 4079298 AWTMFRAAZZMANJ-QNWVGRARSA-N 435.549 3.756 0 1 IHAF COC(=O)C1=CCCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 27553281 QXQKGNURVHRKFL-QGZVFWFLSA-N 425.356 3.722 0 1 IHAF CCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12 40914851 KKGJFHSYGOMRAH-LJQANCHMSA-N 448.497 3.932 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)NCc2ccco2)C(C)C)cs1 82070064 KEYKVFOAACTFOX-IBGZPJMESA-N 427.526 3.873 0 1 IHAF CCN(Cc1ccccc1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1cccc(C)c1 82147872 NDTKFUJMPUAUDG-UHFFFAOYSA-N 431.540 3.662 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95664974 RMLKPFSGQRLKOY-GIFXNVAJSA-N 445.494 3.696 0 1 IHAF CC(C)Nc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 114767853 DVANMRAYTATCPG-UHFFFAOYSA-N 428.500 3.856 0 1 IHAF O=C(NCCN1CCCC1)[C@H]1CCCN(c2ncnc3scc(-c4ccccc4)c23)C1 146501399 JBWCSGWKDJOXKJ-IBGZPJMESA-N 435.597 3.787 0 1 IHAF O=C1CC2(CCN(C(=O)c3nn4c(C(F)(F)F)cc(C5CC5)cc4c3Cl)CC2)CN1 169346690 IVZARHABHXXYMB-UHFFFAOYSA-N 440.853 3.626 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2cc(F)cc(F)c2)cn1 221909812 XXNNSQAHQANGNY-NVGCLXPQSA-N 432.406 3.797 0 1 IHAF O=S(=O)(NCCc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccc(Cl)nc1 586943107 VQJZAUVXERZUJR-UHFFFAOYSA-N 442.928 3.711 0 1 IHAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Cl)nc(Cl)c2[nH]1 586944990 AJKFHNMKGAWDKN-LLVKDONJSA-N 441.340 3.697 0 1 IHAF COC(=O)c1ccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1OC 586985554 OGYNXUHNFLXICB-MRXNPFEDSA-N 446.301 3.541 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c([C@H]3CSCN3C(=O)C(C)(C)C)nc2c1 587042165 IZAIVUHDABHKEE-GFCCVEGCSA-N 426.336 3.732 0 1 IHAF COc1cc(Cl)cc(C=O)c1OCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587065666 WUQKXIKDZPIVJO-UHFFFAOYSA-N 439.859 3.676 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587756947 SNARXLQWURMBRX-JDORSLCVSA-N 435.337 3.519 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587763382 YHDQYHXKXGVJCU-ASSNKEHSSA-N 431.305 3.515 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768219 LRKUSJZGCNOSTL-VWVPQACVSA-N 430.321 3.753 0 1 IHAF CC(C)(C)[C@@]1(Cn2nnc(N3CCCC3)n2)NC2(CC2)Cc2ccc(Br)cc21 961618236 ZEVCBOUNRCWHCR-NRFANRHFSA-N 445.409 3.656 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(F)c1)c1ncco1 963132349 AHLQOVNXFBCBKS-QVKFZJNVSA-N 445.472 3.809 0 1 IHAF COc1ccc(C(c2ccc(OC)c(O)c2)[C@H](CO)c2ccc(OC)c(O)c2)cc1O 1772601104 HQXXJLDQGUPOLZ-QGZVFWFLSA-N 426.465 3.737 0 1 IHAF NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3ccnc(C(F)(F)F)c3)cc2n1 1857612953 BHWJLGWNJPUSLD-UHFFFAOYSA-N 429.377 3.833 0 1 IHAF CC(=O)Nc1cccc(NC(=O)C[C@@]2(C)N=C(c3cccc(Br)c3)N(C)O2)c1 206057253 WCMDATVGTGVBRL-FQEVSTJZSA-N 445.317 3.776 0 3 IHAF C[C@@H]1[C@H](CCC(C)(C)O)O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]12 263590662 GLFCGZPFUUQBJC-ADCQGXGZSA-N 448.644 3.721 0 3 IHAF CCN1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)CC1 4313997 PFCHRVKEVGYVJG-UHFFFAOYSA-N 425.554 3.527 0 1 IHAF COc1cc2c(Nc3cccc4c3ccn4C)ncnc2cc1OCCCN1CCOCC1 13559419 PIDIUJOXHKWXAQ-UHFFFAOYSA-N 447.539 3.975 0 1 IHAF NS(=O)(=O)c1ccc(-c2c(-c3ccc(OC(F)(F)F)cc3)nn3ncccc23)cc1 28392435 ZLBIPLGWXXVSQN-UHFFFAOYSA-N 434.399 3.609 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 58563852 QOSFZNMAGBGKDS-KDOFPFPSSA-N 443.931 3.900 0 1 IHAF COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 95664260 JNOYTBHGHFWDJH-BDYUSTAISA-N 444.575 3.919 0 1 IHAF O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2Cc1cccc(F)c1 95793963 IGPLIOFEPRPXRY-RSXGOPAZSA-N 430.523 3.610 0 1 IHAF Cc1ccc(C(=O)N2N[C@@H](c3ccccc3F)[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]32)cc1 100807375 CFXKFDBVNRLNNP-XPWALMASSA-N 443.478 3.702 0 1 IHAF COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1 115731900 UTJJOCHFKNHIHL-UHFFFAOYSA-N 441.505 3.793 0 1 IHAF O=C(Nc1nnc(-c2ccc(Br)cc2)o1)c1cccc(-n2c(O)ccc2O)c1 169689637 PGPMWIDSVAHSLF-UHFFFAOYSA-N 441.241 3.953 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)CC(F)F)c3F)C2)cc1 169709345 RSSBDFDSRLVJQM-KBXCAEBGSA-N 436.478 3.777 0 1 IHAF Cc1cc(C)c(CN2CCc3c(Cl)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1 219244319 FOKXIIAWOUPFJL-CYBMUJFWSA-N 437.323 3.665 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)cc1 586929449 CZBYSONGRMJDNJ-UHFFFAOYSA-N 434.237 3.800 0 1 IHAF Cc1nn(-c2cccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)c(C)c1Cl 587064764 GCZDKEZCDYAEDM-UHFFFAOYSA-N 429.933 3.936 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2([C@@H]1c1ccc(F)cc1)[C@@H]1[C@H]3C[C@@H]4[C@@H]1C1(OCCO1)[C@@H]1[C@H]4[C@@H]3[C@H]12 587357966 PDDXPVJTLJQHKI-VMVUJRHUSA-N 446.474 3.760 0 1 IHAF CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587516886 FYJLTYSXKCMKBV-MHECFPHRSA-N 429.513 3.699 0 1 IHAF CCOC(=O)/C(=C\N(C)C)[C@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587744530 BQRJAQLMMPDBMJ-ANHOEZNTSA-N 427.358 3.982 0 1 IHAF COc1ccc2c([C@@]3(C(O)O)N[C@H](C)Cc4cc(Br)c(F)cc43)cccc2c1 587804836 CBQRMXOCYVVWFS-VERVWZFWSA-N 446.316 3.839 0 1 IHAF CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(=O)c1cc(OC)c(OC)c(OC)c1N 653715488 UPDULAYQKVDFFS-UHFFFAOYSA-N 432.860 3.837 0 1 IHAF O=C(O)CCCOc1cccc([C@H]2N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)c1 962622058 APTAZDICOIUFFP-HNAYVOBHSA-N 439.386 3.517 0 1 IHAF COc1ccc([C@]2(Cc3ccncc3)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1 963227039 MAISMANWDSSXSO-AHWVRZQESA-N 425.488 3.724 0 1 IHAF CC[C@H](C)C1=N[C@@](C(=O)NC=Cc2c[nH]c3ccc(Br)cc23)(C(C)C)NC1=O 2356434219 JAJNSMHHDOZHAF-ZSEKCTLFSA-N 445.361 3.987 0 1 IHAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2cc1OC 13474771 BVFYPXLAWPVNTJ-UHFFFAOYSA-N 427.892 3.655 0 1 IHAF CN(C)C[C@H]1C[C@@H]1c1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964969 RQPHHSMTRPXWJL-QAPCUYQASA-N 446.544 3.869 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1C 28524843 LLLLETXKGBILIV-SFTDATJTSA-N 435.476 3.949 0 1 IHAF COc1ccc(-c2c(C)nc(N)nc2C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 40860636 OULOEOOUQWYTEU-UHFFFAOYSA-N 446.507 3.791 0 1 IHAF CCN1C2=C(C(=O)OC2)[C@](C)(c2cc(OC)cc(OC)c2)c2cc(OC)c(OC)cc21 40898459 UNHXRQSUQITNPV-XMMPIXPASA-N 425.481 3.678 0 1 IHAF O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1ccc(C(F)(F)F)cc1 49113153 RYPKEUHHCZTDNT-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccccc2F)n1 82153193 WIOQFUFVQNYQEB-UHFFFAOYSA-N 429.540 3.585 0 1 IHAF COc1ccc(Cl)cc1NCC(=O)NC1CCC(n2c(=O)[nH]c3ccccc32)CC1 95921330 ACLPRRFIFVCSJV-UHFFFAOYSA-N 428.920 3.704 0 1 IHAF in-vitro CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)c(Cl)c4)C3)n2)c1 118587127 MHKXJXBLJWKPAR-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF Cc1cccc(-c2c(F)cccc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)n1 167195688 GQCLAXZEWLTICB-KDURUIRLSA-N 431.515 3.811 0 1 IHAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(F)cn3)cc1[C@]21N=C(C)C(N)=N1 169708578 XGZLGNFGLZOBER-FXLJNVFASA-N 435.503 3.589 0 1 IHAF CC1(C)O[C@]2(C=C3[C@@H](O)CC[C@]45C[C@]34[C@@H](O[C@H]5c3ccoc3)O2)C[C@@H]1[C@]1(C)C=CC(=O)O1 238755931 OXGHBGXHBACPCZ-BNHPABEPSA-N 440.492 3.548 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(Cl)c[nH]c-3n2)C[C@@H](C)O1 586969379 WUZDQHRXKXXUBY-TXEJJXNPSA-N 441.948 3.807 0 1 IHAF CCN1c2ccccc2[C@@]2(CS1(=O)=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587841748 CITNCERTSJOYFY-HXPMCKFVSA-N 439.350 3.536 0 1 IHAF CN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2 653844325 SIWAQIAXQNZGEJ-UHFFFAOYSA-N 447.004 3.746 0 1 IHAF O=C(O)CC[C@]1(c2cccc(Cl)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962641903 SPUMNFWSNZDUSW-AUUYWEPGSA-N 443.805 3.946 0 1 IHAF CCn1cc(C(=O)C[C@@]2(C(F)(F)F)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cn1 962729873 KIPFBUOGVGRICQ-WMLDXEAASA-N 433.352 3.579 0 1 IHAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12c1ccc(F)cc1C[C@H]1CCCN12 963093351 BMKMGZGTZHQKSB-BVZALQNUSA-N 428.529 3.696 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3ccccc3c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963230926 QZAQPQPOOPCGQE-BVAGGSTKSA-N 426.472 3.794 0 1 IHAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCc1ccncc1 1772619714 XEABZMUKEYOGBE-UHFFFAOYSA-N 439.585 3.983 0 1 IHAF Cn1cc(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c(-c2ccc(F)cc2)n1 1772624624 YWPRCMWXFFRNNS-UHFFFAOYSA-N 431.406 3.722 0 1 IHAF CN(CC(=O)NC1CC1)C(=O)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772648972 FIIOOTQSHRJONM-UHFFFAOYSA-N 444.413 3.792 0 1 IHAF Cn1cc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 1857571858 ZWHFPBJMHXDDKR-UHFFFAOYSA-N 449.514 3.987 0 1 IHAF CCOC(=O)N1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1 1857581787 INNCHRBBAHUJTN-UHFFFAOYSA-N 444.919 3.950 0 1 IHAF CC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)c(Cl)c3)CC2)CC1 1857599516 PHPZCWBASFRQGA-UHFFFAOYSA-N 435.815 3.988 0 1 IHAF Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)CCN(Cc1ccc(F)c(F)c1)C2=O 1857616718 WASHBTYJUCCBAU-UHFFFAOYSA-N 449.465 3.665 0 1 IHAF CC[C@H]1c2cc(C=O)cc(OC)c2O[C@H]1c1cc(OC)c(OC(C)=O)c(OC(C)=O)c1 2356360354 DPHRHKOIRXCGKC-KKSFZXQISA-N 428.437 3.994 0 1 IHAF CC1=C[C@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356418296 FHDBYXVICTYHRM-ZVDOUQERSA-N 432.536 3.668 0 1 IHAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@@H]23)cc(O)c1OC 2356483061 WMWXZVURSFZDTD-UGCQDJOBSA-N 432.469 3.510 0 1 IHAF C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@@]43CO)N2C1 2356752483 SUXOAOUIWWNLHR-KTWJEYAXSA-N 429.645 3.598 0 1 IHAF CC(C)c1nc(C(=O)N2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)cs1 13596681 LCYFXGRJFGYHPP-GOSISDBHSA-N 428.602 3.995 0 3 IHAF CCc1ccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2cccc(OC)c2)cc1 8600277 QHNYCZSKEXFHHI-UHFFFAOYSA-N 436.537 3.529 0 1 IHAF COc1cc(OC)c2c(c1)O[C@]1(c3ccc4c(c3)OCO4)[C@@H](c3ccccc3)CC(=O)[C@@]21O 14687684 YCRUGMHLZHDDGT-IAIFEWERSA-N 446.455 3.665 0 1 IHAF biogenic O=C(O)CCC/C=C1\C[C@@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C[C@H]3COc4ccccc4O3)[C@@H]2C1 26146693 WLDPJEVWPSJSAO-HZJGFANKSA-N 428.525 3.722 0 1 IHAF COc1ccc2c(c1)C[C@@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]1O)C2 26151463 NMXQLCMPKWCJFM-FQNLDZFGSA-N 426.553 3.915 0 1 IHAF CCCOC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 27856356 LNFABDODCMRYRD-FDFHNCONSA-N 436.593 3.646 0 1 IHAF O=C1c2ccccc2C(=O)N1CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1 29055040 ZUZKGPAPTARTNG-UHFFFAOYSA-N 429.407 3.606 0 1 IHAF O=c1ccn(CCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 35919833 WGHWLLPEGLOORB-UHFFFAOYSA-N 425.532 3.899 0 1 IHAF COc1ccc(C(=O)N2CCc3cc4nccc(N5CCN6CCC[C@H]6C5)c4cc32)cc1 45167980 INDHOQTZMJKQLU-FQEVSTJZSA-N 428.536 3.731 0 1 IHAF O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)cc21 64540138 NUHXXOFRYNFFKK-UHFFFAOYSA-N 437.490 3.953 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCCOCCCC 82197526 JEVXFWCSCXANIO-WSQIWCHYSA-N 444.616 3.895 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95873707 FXYBJZPRFFBYNJ-CYXNTTPDSA-N 445.538 3.953 0 1 IHAF COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2c(C)ccnc2Cl)s1 96908512 DIBPRTOGZRXAEY-UHFFFAOYSA-N 449.945 3.887 0 1 IHAF Nc1ccccc1S(=O)(=O)NC[C@H]1CC[C@H](CNC[C@H]2CCc3ccccc3C2)CC1 101423787 PWXNVDVJYGFOJJ-HBMCJLEFSA-N 441.641 3.748 0 1 IHAF NC(=O)c1ccc2nc(-c3ccc(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)[nH]c2c1 137057545 VFKVTJOBPHIFKV-UHFFFAOYSA-N 442.479 3.564 0 1 IHAF CC1CC(N(C[C@@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 148577705 KUQPYGDQEAAVJO-ANVANCSPSA-N 436.524 3.884 0 1 IHAF CN1CCC(CNc2cc(-c3cncc(NCC4CCOCC4)n3)c(Cl)cn2)CC1 169703792 YWXWZWDDMQKBPW-UHFFFAOYSA-N 430.984 3.784 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c(Cl)ccnc5[nH]4)nc3n2)cn1 587129480 ZUHBNWSBXWSJIV-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF CCCc1c(O)ccc2c1O[C@](C)(c1c3c(c(OC)c4c1OCO4)CN(C)CC3)CC2=O 587476394 STZOXRRDIHEXJX-VWLOTQADSA-N 439.508 3.951 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C(=O)C2)N1 587771184 VZMPQULCQBQYPO-WLRWDXFRSA-N 427.314 3.875 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc3nc(O)[nH]c3c2)N1 587801931 IMFSHFZSYPPHML-CFMSYZGJSA-N 447.308 3.948 0 1 IHAF CC[C@]1(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962899065 OBDKTWHMLGUSCO-WMLDXEAASA-N 433.694 3.959 0 1 IHAF CC(C)[C@]12C[C@@H](OC(=O)CO)[C@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1 1772570747 GACOFEKSDCOVMV-XZUFYTFVSA-N 442.552 3.765 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCCc1cccnc1)C3 1772571983 HIJIPTVPAJLRJK-IBGZPJMESA-N 446.576 3.600 0 1 IHAF Cc1ccc(-c2ccc3[nH]cc(-c4nnco4)c(=NCCCN4CCOCC4)c3c2)cc1 1857565910 KTKWBDXPSCWRTK-UHFFFAOYSA-N 429.524 3.816 0 1 IHAF FC1(F)CC[C@H](N=c2nc(-c3cccc(C4CC4)n3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857652371 KKFMWMMEDKZDHR-KBPBESRZSA-N 436.457 3.854 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@@]1(C)CO 2356460466 VZZVGXNXDKDINC-QUYQLBJSSA-N 432.693 3.907 0 1 IHAF CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C 15935641 ICGVJRLCACXWST-WEGMGINNSA-N 440.883 3.810 0 3 IHAF CCOC(=O)C1=CN(Cc2ccco2)S(=O)(=O)N(C)[C@H]1c1ccc2ccccc2c1 254042169 CFTRNHSAMSXGTE-NRFANRHFSA-N 426.494 3.613 0 3 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 4050886 LLXRMVQNNBKRGN-NZJKTDFXSA-N 444.531 3.897 0 1 IHAF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4080590 HNFNKKFIDYWHET-GMAHTHKFSA-N 425.529 3.778 0 1 IHAF CCN(CC)CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 4792843 FBEXRYHXEYDGQK-RPBOFIJWSA-N 446.595 3.937 0 1 IHAF CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 8681647 ZGSRADNVNCTCOP-FSSLXQGDSA-N 446.584 3.943 0 1 IHAF CCCCCOC[C@H](CO[P@](=O)(O)Oc1cccc(C[n+]2ccsc2)c1)OC 13454799 ONGNOZMUHZDIPD-LJQANCHMSA-O 430.483 3.802 0 1 IHAF COc1cc(OC)c(-c2noc(C)c2-c2ccc(S(N)(=O)=O)cc2)c(OC)c1Cl 13583278 OKVSZPCDCYQPHN-UHFFFAOYSA-N 438.889 3.644 0 1 IHAF COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)c2)c(OC)c1 13596566 XBURRTUYWLXGOK-SFJJLGKISA-N 444.487 3.514 0 1 IHAF COc1ccc([C@@H]2[C@@H](C(=O)O)[C@H](c3ccc4c(c3)OCO4)CN2C(=O)c2ccco2)cc1 13746855 PWNGGMWHTATATP-BULFRSBZSA-N 435.432 3.699 0 1 IHAF O=C1CCCN1Cc1cc(CN2CCN(c3ccccc3Oc3ccccc3)CC2)on1 13817420 DWRUGEVTFWEDAY-UHFFFAOYSA-N 432.524 3.912 0 1 IHAF OCc1n[nH]nc1-c1ccc2c(-c3cc4cc(CN5CCC(F)CC5)ccc4[nH]3)n[nH]c2c1 14949274 DABXYMYBOCROGP-UHFFFAOYSA-N 445.502 3.923 0 1 IHAF CCCCNC(=O)C1CCN(C(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)CC1 20416024 SCINBCMEZKDFMF-UHFFFAOYSA-N 433.556 3.740 0 1 IHAF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC=O)cc1 27730706 VWJOIQMPGNLVCM-UXHICEINSA-N 434.945 3.632 0 1 IHAF CN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(N)ncnc54)cc3)cc2)cc1 73258053 FUOJFOUYJSWENZ-UHFFFAOYSA-N 436.543 3.526 0 1 IHAF CCCCNC(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)nn(C(=O)c3ccccc3)c2C1 95576197 MHGLOVKRHTZKQX-UHFFFAOYSA-N 449.486 3.788 0 1 IHAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1 95893954 SMFSLISUVGWJNR-AKFKNWHVSA-N 443.503 3.716 0 1 IHAF Cc1ccc(C(=O)CN(C)C(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1C 101375234 HXNFNISKUQJYFC-VXKWHMMOSA-N 430.504 3.714 0 1 IHAF CCc1ccc(-n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3nnc(C)c-3c2N)cc1 103623438 RRRGKHOXWPEZKW-GASCZTMLSA-N 438.601 3.817 0 1 IHAF Cc1cc(C)c2nc(O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC[C@@H](C)C3)cc2c1 169302232 FCMYNNFNLZEDLH-YOMUGFJLSA-N 436.560 3.544 0 1 IHAF O=C(O)Cc1cc(C2CCN(S(=O)(=O)c3cccnc3)CC2)c2cc(F)ccc2c1 169701467 FSOAWLRBHNVEMA-UHFFFAOYSA-N 428.485 3.569 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195121661 ZTBMQQJACTZZDN-JBWVFTETSA-N 429.516 3.520 0 1 IHAF COCC(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21 202711225 GQRMKKNRJRWCJA-HXUWFJFHSA-N 432.480 3.812 0 1 IHAF CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21 473122213 RJXNSBYIRVOGJX-UHFFFAOYSA-N 428.395 3.903 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@H](O)COc2ccccc2C(F)(F)F)CC1 473171658 UMNHBQRHGQYCEP-SFHVURJKSA-N 434.458 3.566 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)ncc2[nH]1 586984889 PYABQIIXXMRDNO-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 587142206 NQGZEVCWHCUJLP-UHFFFAOYSA-N 449.099 3.541 0 1 IHAF Cc1nc2[nH]c(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)nc2cc1Br 587196910 ZDMPCPUUUIEBKS-GFCCVEGCSA-N 425.327 3.945 0 1 IHAF O=C(NC1(c2nc3cnncc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237853 OLJCXVKGTJJRFU-UHFFFAOYSA-N 441.491 3.897 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(CC(=O)Nc1cc(OC)c(Cl)cc1OC)[C@@H](C2)C3=O 587420648 IHCYKFIZXAZDIJ-XMHCIUCPSA-N 431.872 3.901 0 1 IHAF O=C(O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587497395 AMJAMZYXPSTSNH-HSZRJFAPSA-N 438.867 3.800 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(N(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568260 BDMYCQRZYBRAJR-OFVILXPXSA-N 433.460 3.878 0 1 IHAF CCN(C(=O)C[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21)c1ccccc1 962643218 PPRPFDULYIESSB-FTJBHMTQSA-N 431.536 3.992 0 1 IHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](Cc2cnccn2)(c2ccccc2)N1 962701753 KLOLSXJJFVUHIS-TZIWHRDSSA-N 431.389 3.720 0 1 IHAF CCOC(=O)[C@@H]1C[C@H](C)CC[C@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962921555 OKONDJHAUSOZQD-PZEGXDGUSA-N 439.508 3.978 0 1 IHAF CCOC(=O)c1csc([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)n1 962929204 SIYVIHRULQQIKC-HKUYNNGSSA-N 440.477 3.506 0 1 IHAF CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@]2(C1)c1ccsc1CCN2Cc1cccnc1 963017584 WTYLTBPCFCAOSC-FDDCHVKYSA-N 429.586 3.789 0 1 IHAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21NC(=N)N(Cc2cnc[nH]2)C1=O 1772629206 QMVCOAFZKAKLLA-HFYIDVTOSA-N 447.583 3.646 0 1 IHAF CCOc1ccc(CN2CCCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857576809 MIWQVDZRZPGNMI-DEOSSOPVSA-N 439.600 3.580 0 1 IHAF O=c1c2cc(NS(=O)(=O)c3cccs3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857580900 IVTSXZIEAIDDHD-UHFFFAOYSA-N 448.529 3.963 0 1 IHAF Cc1cc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2nc1C 1857606542 PNAOSQYOEDKVOU-UHFFFAOYSA-N 444.004 3.531 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12OC[C@H](C)C[C@H]2O 2356408095 UTSMACJXUMPFQH-IJVJVSEHSA-N 448.644 3.735 0 1 IHAF CC(=O)Nc1cccc(-c2ccnc3c2C[C@@](C)(C(=O)Nc2ccc4c(c2)OCO4)O3)c1 61895934 JWAQDUUYZIXZJC-DEOSSOPVSA-N 431.448 3.768 0 3 IHAF COc1ccc([C@H]2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC 6001871 WNZZXGIUKOASEY-HXUWFJFHSA-N 426.421 3.520 0 1 IHAF COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2ccc(C(C)(C)C)cc2C1=O 13757434 NUZQPRQYMWOVKN-GOSISDBHSA-N 425.481 3.902 0 1 IHAF CSCC[C@H](NC(=O)c1ccc(NC(=O)c2cccnc2)cc1-c1ccccc1)C(=O)O 13781610 JDVQRYMXNIEHTK-NRFANRHFSA-N 449.532 3.937 0 1 IHAF C/C=C(\C)C(=O)O[C@H]1[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 13814959 SHZIIRHXBSCNRY-VVQMXALGSA-N 442.464 3.604 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccc(F)cc5[nH]4)CC3)c2c1 45194861 SMNZIWPKJOCQEO-DEOSSOPVSA-N 449.530 3.546 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)[nH]n1 58540705 LDXRVNCFKKSLBP-QAPCUYQASA-N 443.931 3.900 0 1 IHAF CN(C[C@H]1CCCCN1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 59901480 VZPKOIKDVCIVAN-GFCCVEGCSA-N 428.373 3.783 0 1 IHAF COc1cc(CN(C)C(=O)c2ccc(N3CCc4ccccc4C3)nc2)cc(OC)c1OC 70725363 NHXXGVVBLCIAOV-UHFFFAOYSA-N 447.535 3.942 0 1 IHAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@@H]1CCCN1C 82082750 LJGSBVHLAUTJHV-RBBKRZOGSA-N 435.524 3.887 0 1 IHAF CCC(=O)N1CC2(C1)CN(CC1CCCCC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95868876 MAAVUPSZWQHPGQ-JOCHJYFZSA-N 439.600 3.606 0 1 IHAF CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC/C2=C1/C(=O)Nc2ccc(OC)cc21 96284783 WVQLFBCBFOFRHN-PYCFMQQDSA-N 436.556 3.603 0 1 IHAF C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](CCC(N)=O)CC2)cc1)C(F)(F)F 100418246 PASMOZGIQBLURM-OXTHUFEASA-N 426.479 3.885 0 1 IHAF OC[C@H](Nc1cncc2nnc(-c3ccc(OC(F)F)cc3)n12)c1ccc(F)c(F)c1 103303378 SVFYCNYIUKOGIZ-INIZCTEOSA-N 433.365 3.816 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)c2)c1 169302174 QXSLRTUWBUCMBW-QHZMACHJSA-N 444.487 3.514 0 1 IHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 198737751 JQAOJCKJLZWENT-UHFFFAOYSA-N 449.467 3.525 0 1 IHAF COc1ccc2cc1-c1cc(ccc1O)CC[C@@H](O)C[C@@H]1CCC[C@@H](C[C@@H](O)CC2)N1 238741737 IMHNVGKPQLKSHM-KJJMTIBFSA-N 425.569 3.959 0 1 IHAF CSc1sc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c(Cl)c1S(=O)(=O)C(C)C 586920127 MVBFAXAOVNUPTJ-UHFFFAOYSA-N 438.387 3.656 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2c(Br)ccnc2[nH]1 586984011 FVQWBBLFFQQREU-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(F)c(F)c(F)c(F)c2[nH]1 587001403 YXSGGBLLOJMVOA-UHFFFAOYSA-N 444.182 3.850 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)Nc2c(I)cccc21 587468106 HVFSXPFJXILHAF-LJQANCHMSA-N 449.244 3.762 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587847727 HDVKAAUWTILYGR-HXPMCKFVSA-N 442.350 3.632 0 1 IHAF C[C@@H]1CCC[C@H]([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)C1 963667963 QGQFCDXWYIYIAS-KRNOPLPVSA-N 436.552 3.668 0 1 IHAF CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)Nc4ccccc4)ccc1c23 1857636126 NDFVWIHWZQTMCH-HXUWFJFHSA-N 449.532 3.612 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C=C2[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H](C)CC[C@@]2(C)[C@]1(C)O 2356395236 NQANRPPWFHFUBN-NURVXJKQSA-N 444.524 3.620 0 1 IHAF CC[C@H]1C[C@@](C)(C[C@@H](CC)[C@H](O)CC(=O)O)O[C@H]1[C@H](CC)C1=C(C(=O)O)CN(C)C=C1 2356813742 BUDCZVFMFFVZCK-GCHBFLMBSA-N 437.577 3.679 0 1 IHAF CC(=O)N[C@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(C(=O)c2cccc(C)c2)CC1 13085068 CQGNSPLDOOOTPJ-RUZDIDTESA-N 449.595 3.587 0 3 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5 3817803 YLXOHYYZBORDAJ-NVSKSXHLSA-N 433.548 3.792 0 1 IHAF CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 27899348 APFIBTMKZJWVHH-FMRUCBRYSA-N 427.585 3.634 0 1 IHAF Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)Nc1ccc[nH]c1=O 40379524 HTTCDYOZEPJSFW-UHFFFAOYSA-N 430.508 3.988 0 1 IHAF O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)Nc1ccccc1 64549641 ZWPFGVJPFFFUJB-UHFFFAOYSA-N 434.521 3.854 0 1 IHAF C[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 95597894 BIZKOGDKLWMQPY-WJOKGBTCSA-N 435.549 3.896 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95600094 AQZIKIIOMMPBNH-YTFSRNRJSA-N 434.442 3.594 0 1 IHAF O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nccc(-c4cn[nH]c4)n3)C[C@@H]2C1 116822118 MIEKLHFLBFABFC-HDICACEKSA-N 442.548 3.804 0 1 IHAF CCCc1cnc(C)c(-c2cc3nc(N4CCCC4)cc(N(C)C4CCOCC4)n3n2)n1 118899008 DHOBNKHQYGUDJV-UHFFFAOYSA-N 435.576 3.663 0 1 IHAF COc1ccc(-c2nccc3cc(S(=O)(=O)Nc4ncns4)ccc23)c(OC)c1 206142888 XFBWLLUEWWQANG-UHFFFAOYSA-N 428.495 3.571 0 1 IHAF C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1 217832963 YMJCJOSTNRHERU-UHFFFAOYSA-N 430.512 3.750 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OC)[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299886141 WRMITBKVIRANBZ-SLRMUYRHSA-N 440.540 3.709 0 1 IHAF CCOC(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586942345 CYAZZEMOYJCCTR-UHFFFAOYSA-N 442.324 3.567 0 1 IHAF COc1cc(Br)c([C@@H](N)c2nc3ccnc(Br)c3[nH]2)cc1OC 586973999 AUVCBKKBXGFXFC-GFCCVEGCSA-N 442.111 3.548 0 1 IHAF COC(=O)C1CCN(c2nc(Cl)c([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)s2)CC1 587450403 KEBBYOOSDFOVGT-DYVFJYSZSA-N 448.928 3.683 0 1 IHAF CC(C)(C)OC(=O)N1CC(F)(F)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587558294 WHMQOTDINIJGEV-HRAATJIYSA-N 433.407 3.979 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H]1C[C@H](O)[C@@H](C2)N1Cc1ccccc1 587585640 FOFYDLWOBZJOIA-HOVXKSPKSA-N 443.499 3.890 0 1 IHAF CCn1cc([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587721400 PVKNNBIAKNQCAG-YPMLDQLKSA-N 430.268 3.807 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587789577 DYYMJPCOOSNAKT-LAJNKCICSA-N 428.305 3.841 0 1 IHAF COc1ccc2c(c1)[C@H](c1ccc(OCC(=O)NC[C@@H]3CCCO3)cc1)N(C(C)C)CC2 962086816 DDSZDTYFJCQEHV-OZXSUGGESA-N 438.568 3.725 0 1 IHAF Cc1ccc([C@]2(CCC(=O)CCC(=O)O)NC[C@@H]3CC(=O)N(C)c4cccc2c43)s1 963034966 VYFODSPUNMMIJL-NPMXOYFQSA-N 426.538 3.568 0 1 IHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](O)C2)cc1 1772639899 BXSINIJTEHUXKG-SSOJOUAXSA-N 446.551 3.739 0 1 IHAF COc1cc(F)c(OCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC 1857578431 PYYIGCOYKBWLCG-UHFFFAOYSA-N 442.369 3.813 0 1 IHAF Cn1cc(-c2ccc(Cn3cc(C(=O)NC4CCC(=O)CC4)c4ncccc43)cc2)cn1 1857641559 YBZROQNGMCRICT-UHFFFAOYSA-N 427.508 3.727 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCC[C@@]45CCCNC5)cc3)sc2n1 1857741865 FGHFEFCYVUDVPH-RUZDIDTESA-N 449.624 3.882 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@@]1(C)CO 2356460463 VZZVGXNXDKDINC-LKLXBWKRSA-N 432.693 3.907 0 1 IHAF CN(Cc1ccccc1)Cc1cc(C[C@@H]2CC[C@@H](O)[C@H](CNCc3ccccc3)O2)no1 2356605473 HTKCHFUIANIGNL-DMDYGQEQSA-N 435.568 3.547 0 1 IHAF O=C1[C@H](Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Cl)cc1 36382445 YWJOBQJSOUUXHB-FQEVSTJZSA-N 449.942 3.537 0 3 IHAF CCN(Cc1cn(CC2CCCCC2)nn1)S(=O)(=O)c1ccccc1Br 96019391 HAWDZPZADGQHJN-UHFFFAOYSA-N 441.395 3.832 0 3 IHAF COC(=O)COc1cccc2oc(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)nc12 13438219 WLUWAWBQLYRGDX-IBGZPJMESA-N 440.452 3.513 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)[C@@]2(C)O[C@@H]2C)c2cc3ccc(=O)oc3cc2OC1(C)C 13814952 SHZIIRHXBSCNRY-RMYDPABLSA-N 442.464 3.604 0 1 IHAF CN1CCN(c2ccc(Nc3ncc4ccc(=O)n([C@H]5C[C@H]6CC[C@@H]5C6)c4n3)cc2)CC1 14945372 IVKSZDWJUMKXHC-SVMVAKDDSA-N 430.556 3.648 0 1 IHAF COc1cc(OC2CCNCC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1 14949441 RHICODWVWUTRSH-UHFFFAOYSA-N 428.876 3.895 0 1 IHAF CC(C)c1cccc2c1C(=O)N(COc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O 26965039 QOZLQABBIFSMKC-UHFFFAOYSA-N 444.292 3.996 0 1 IHAF COc1ccc(OCCNC[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC 49112999 NTHBZKNEJJJYGF-QHCPKHFHSA-N 435.520 3.989 0 1 IHAF Cc1ccccc1-c1nc(C(=O)NCC(=O)NCc2cccc(OC(F)(F)F)c2)co1 82071964 QBHSIBWLBHEGET-UHFFFAOYSA-N 433.386 3.595 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95894205 WDZYALJMJDEJOE-ZLNRFVROSA-N 449.457 3.986 0 1 IHAF O=C(Nc1cc(F)ccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95894518 FGRNHJGXTXXJTE-YTFSRNRJSA-N 436.462 3.741 0 1 IHAF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCN(CCCc2cccc3ccccc23)CC1 103225245 ONJXNUUVHYKXSO-MHZLTWQESA-N 445.607 3.809 0 1 IHAF CCC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3ccc(F)cc3)cc2[nH]1 116257897 OROSVFNNWMXDQP-DEOSSOPVSA-N 430.439 3.904 0 1 IHAF COc1ccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 138465328 AVTONHYDPSFOLQ-VGSWGCGISA-N 425.558 3.543 0 1 IHAF CCOc1cc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687201 YZESJOSEJKOJRJ-YADHBBJMSA-N 433.460 3.578 0 1 IHAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(OC(C)C)cc3[nH]2)c1 586936963 BSPXWTSVVWLCIA-UHFFFAOYSA-N 441.351 3.794 0 1 IHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1 586944765 VPHHPBWQKXUFRP-UHFFFAOYSA-N 436.921 4.000 0 1 IHAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2=O 587410893 GXTXIBXMWBFQDF-RPBOFIJWSA-N 447.443 3.718 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cnc(NCc2ccccc2)nc1 587581284 VQCNXKMNLXDNRF-ZJSXRUAMSA-N 425.444 4.497 0 1 IHAF O=C(O)CCN1N=C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587585095 BAQIXDVOTHXPIQ-XUZZJYLKSA-N 430.416 3.530 0 1 IHAF COC(=O)c1nnn(-c2c(-c3ccccc3)[nH]c3ccc(F)c(Cl)c23)c1C(=O)OC 587632192 SENUVZDDBFSBLF-UHFFFAOYSA-N 428.807 3.781 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)nc1OC 587771479 SWABPCGLPMONCD-DGIBIBHMSA-N 425.298 3.807 0 1 IHAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1F)c1ccccn1 653863988 XNQWKCTUCNCTAY-QFIPXVFZSA-N 428.471 3.840 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1C2=O 963111125 RGJQGDQXCWUMPT-QMTYFTJSSA-N 428.463 3.963 0 1 IHAF COc1cccc(Cc2cc(C)nn(CC(=O)Nc3c(F)cc(Cl)cc3F)c2=O)c1 1857554401 FHLSFOCJKFCWDI-UHFFFAOYSA-N 433.842 3.721 0 1 IHAF FC(F)(F)Oc1ccc(-n2cncn2)c(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1 1857573122 JULCEJMERFVYQF-UHFFFAOYSA-N 431.330 3.654 0 1 IHAF COc1cccc(N=c2ccnc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)[nH]2)c1 1857631969 IYFHCCLWNLNKIT-UHFFFAOYSA-N 438.919 3.658 0 1 IHAF COC1=C(OC)[C@H](OC)[C@@H]2C(=C1)[C@H]1O[C@@H](c3cc(OC)c(OC)c(OC)c32)[C@H](C)[C@H]1C 2356424738 TWEHALYYGHWEJS-QKIJULRUSA-N 432.513 3.981 0 1 IHAF COc1cc(C=CC(=O)O[C@@H]2C[C@@H]3[C@@H]4CCCN5CCC[C@@H]2[C@@]45C[C@@H](C)[C@H]3O)ccc1O 2356437352 PEMHEVYOMFCFQG-DSBHRTMESA-N 441.568 3.607 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@@H]1O 2356523676 AOFNODJZGVWRKI-GWFRPFNISA-N 429.605 3.554 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@H]3[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]4[C@@H](CC=C5C[C@@H](O)CC[C@@]54C)[C@@H]2[C@H]3O)[C@H](O)C1 2356674850 WQAUECQWLVXHPS-OVVRMOKXSA-N 446.628 3.656 0 1 IHAF COc1ccc(F)cc1C(=O)[C@@H]1CCCN(Cc2ccc(Sc3nncn3C)o2)C1 11818305 IFIJGTLXABTUGQ-CQSZACIVSA-N 430.505 3.802 0 3 IHAF COc1ccc(CCNC(=O)Nc2ccc3c(c2)c(=O)n(C)n3CC=C(C)C)cc1OC 61896401 BDLWEABTQCNAOH-UHFFFAOYSA-N 438.528 3.688 0 3 IHAF O=C1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1 3791298 ZXRTUAYDQBCOPH-UWSKWSKGSA-N 439.531 3.958 0 1 IHAF CCCCC1(O)CCN(C(=O)[C@H](c2ccccc2)n2cnc3[nH]ncc3c2=S)CC1 3943261 TUXZWDXWQBRPHK-SFHVURJKSA-N 425.558 3.622 0 1 IHAF Cc1cc(=O)n([C@@H](C)C(=O)N2CCc3ccccc3C2)c2c1c(C)nn2-c1ccccc1 9645337 QMNKQPOYYGLHSQ-IBGZPJMESA-N 426.520 3.950 0 1 IHAF COc1ccc(NC(=O)C2(NS(=O)(=O)c3cccc4cccnc34)CCCCC2)cc1 13831136 ZPYHZANBVVZAHH-UHFFFAOYSA-N 439.537 3.863 0 1 IHAF Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1 40892487 LXAUCMFDVSJMGT-UHFFFAOYSA-N 430.552 3.653 0 1 IHAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2nc(O)ccc2n1-c1ccccc1 72180118 WJJKEGAJQNHCKY-UHFFFAOYSA-N 444.510 3.815 0 1 IHAF Cc1c(Cn2c3ccccc3n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F 73294569 FAIJIDJLCPUEEX-UHFFFAOYSA-N 442.441 3.861 0 1 IHAF COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3nnc(C)c(C)n3)nc3ccccc32)cc1 84587919 DLEZLLXFMREYQC-HNNXBMFYSA-N 434.525 3.955 0 1 IHAF COc1ccc(CCN2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H]7C[C@H]5[C@@H]3[C@H]7[C@]2(O)[C@H]64)cc1OCCc1ccccc1 101417993 QCBXRMVDVAHCPR-JPFOURJVSA-N 429.560 3.620 0 1 IHAF Cc1onc(-c2ccc(F)c(F)c2)c1COc1ccc(C(=O)NCC(C)(C)CO)cn1 141961975 UOUKYVXLCNTITF-UHFFFAOYSA-N 431.439 3.651 0 1 IHAF COC(=O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1 169340908 IENKBTBTTYLLJD-UHFFFAOYSA-N 435.461 3.842 0 1 IHAF CCCOc1ccc([C@@H]2[C@@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 169687314 YQUBVOZUPDHUIH-FCHUYYIVSA-N 449.507 3.615 0 1 IHAF CO[C@]1(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)CCCCO1 205658180 DYKLLKIITYYDAA-HXUWFJFHSA-N 449.483 3.656 0 1 IHAF C[C@@H](NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1)C(F)(F)F 224794355 VZRZEMNWFKWASD-LLVKDONJSA-N 440.422 3.761 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@H]1C(=O)NC[C@@H](O)CC 299881833 OTDFFURVFZBUJL-ONTRVFCTSA-N 434.895 3.857 0 1 IHAF COC(=O)c1ccc2[nH]c(-c3ccc(NS(=O)(=O)C(F)(F)F)c(C)c3)nc2c1OC 587124188 JDOJQBHLZLGTNE-UHFFFAOYSA-N 443.403 3.595 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2ccc(Br)c(O)c2[nH]1)C[C@@H]1CCCO1 587196666 VCQSXZKBSMGRKO-NSHDSACASA-N 426.311 3.947 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(CC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346604 JUARTEPEQGHNOP-DVECYGJZSA-N 444.455 3.781 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587768061 ZSLPHSKCAJMCID-FKIZINRSSA-N 430.277 3.636 0 1 IHAF CCc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12 1857589563 IVYHIXCAIDHNKB-UHFFFAOYSA-N 444.626 3.798 0 1 IHAF COc1cc(C=CC(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc(OC)c1OC 1857595126 WDYVWNCCTJMLGP-UHFFFAOYSA-N 437.492 3.752 0 1 IHAF CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1 1857648066 NANQYWNJQOPNJW-UHFFFAOYSA-N 432.361 3.655 0 1 IHAF O=C(NC[C@@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@H]1O)c1ccc(F)cc1 2356730745 FZISPELVYDQIRU-VWPQPMDRSA-N 428.435 3.501 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(F)cc1Cl 4043496 HEVFSAXKFSPSSB-TZIWHRDSSA-N 433.911 3.790 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1OC 4050052 AQQHGUHDECLSRV-QUCCMNQESA-N 447.329 3.702 0 1 IHAF O=C(Nc1nccs1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 13362497 FXPGOYKHAVUSEN-UHFFFAOYSA-N 433.371 3.853 0 1 IHAF O=c1[nH]c2c(O)ccc(CCNCCCSCCOCCOc3ccccc3)c2s1 13524312 WUMKALQDEANXAK-UHFFFAOYSA-N 448.610 3.646 0 1 IHAF CCNCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2 13859862 VTCDHOQFPYTIFV-KMDXXIMOSA-N 446.503 3.907 0 1 IHAF CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccccc1F 26657911 WITUQJFGIOQVDP-MRXNPFEDSA-N 433.288 3.638 0 1 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OCCCc1ccc(OC)c(OC)c1 26958860 YWTQKQRSJWXVDW-GOSISDBHSA-N 433.545 3.566 0 1 IHAF COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1OCC1=CC(C)(C)N(O)C1(C)C 40393477 KMDHEURVVIXQBU-UHFFFAOYSA-N 436.512 3.905 0 1 IHAF O=C(Nc1ccc(Cl)c(Cl)c1)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12 40431142 KJXKEGCDISAFPI-XMTFNYHQSA-N 438.263 3.934 0 1 IHAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@](C)(N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 40897396 VTHDVXIFEQQBDD-BZQUYTCOSA-N 442.523 3.792 0 1 IHAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)NCc2ccccc2)cc(OC)c1OC 82144221 YTTGTZWEKDTMGK-UHFFFAOYSA-N 448.523 3.921 0 1 IHAF CCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F 84739965 BEYHNMFRDWRJGB-UHFFFAOYSA-N 440.216 3.732 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@@H]3N1 96175379 STALVGVRTWPADS-QRWLVFNGSA-N 448.548 3.555 0 1 IHAF NC(=O)c1cc(I)ccc1NC(=O)/C=C/c1ccc(Cl)cc1 96923721 GAEWJVNXMYWFOT-FPYGCLRLSA-N 426.641 3.695 0 1 IHAF C[C@@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@@H](CCC(N)=O)CC2)cc1)C(F)(F)F 102982657 PASMOZGIQBLURM-SOIKWTOOSA-N 426.479 3.885 0 1 IHAF CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980357 SPFYOJRFXFKILJ-OAQYLSRUSA-N 434.989 3.577 0 1 IHAF C[C@H](Oc1cc(C(=O)N[C@H](C(=O)N2CCC2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146409843 PCLDQNWWFKZHCH-YVEFUNNKSA-N 427.467 3.665 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3CCO[C@@H](CC(C)C)C3)cc2OC)ncc1Cl 147721839 VKRVEDCWCHSVKZ-HNNXBMFYSA-N 433.940 3.811 0 1 IHAF COC(=O)c1cccc2c1ccn2-c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O 169343535 OJJIOCOOWBVNAV-UHFFFAOYSA-N 428.444 3.984 0 1 IHAF CN1[C@H]2CC[C@H]1[C@H](C(=O)OC/C=C/I)[C@@H](c1ccc(F)cc1)C2 261091668 DPMXOIFDTSTMKM-PLGJIXRNSA-N 429.273 3.884 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)C[C@H]2C)c1 504531026 XZCQJZYHYNIVDU-MWHTZCNASA-N 438.612 3.791 0 1 IHAF biogenic CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 586938418 VOKWCBKWLOITQH-LBPRGKRZSA-N 441.481 3.657 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3cnnc(O)c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587053992 BFNPRPGHQQBQNN-OAHLLOKOSA-N 446.294 3.930 0 1 IHAF Cn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(CN2C(=O)c3ccccc3C2=O)n1 587516333 RPOJFAUZONMEOO-QHCPKHFHSA-N 441.487 3.802 0 1 IHAF C[C@]1(c2cccc(NS(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609309 UZAPQOBDVIABJS-SIKLNZKXSA-N 425.462 3.641 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587732437 NDSFXURJQJCFAH-GIPWTMENSA-N 448.267 3.931 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccccn3)N[C@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768218 LRKUSJZGCNOSTL-CGSMKXTHSA-N 430.321 3.753 0 1 IHAF O=C(C[C@]1(C(=O)O)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1ccccc1 962642168 NUFGGHUBPKCJHP-WNCULLNHSA-N 426.516 3.986 0 1 IHAF Nc1c(C(=O)O)ccc2c1[C@@]1(c3ccccc3C2=O)c2c(F)cccc2C[C@H]2CCCN21 963104806 MGNXSTTYOAOZNM-PVPMGCCUSA-N 428.463 3.963 0 1 IHAF CC1=C[C@@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(C(=O)O)=CN1C1CC1 963186391 VEGSLOQMGHHPMZ-AUUYWEPGSA-N 442.821 3.503 0 1 IHAF CCc1ccc2c(c1)[C@@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2C 963193315 JLARWIZWVVMVGY-OXJNMPFZSA-N 438.833 3.740 0 1 IHAF CCN1C[C@@H](NC(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1=O 1772581782 PJWLKPFEAXQJNQ-HNNXBMFYSA-N 444.413 3.792 0 1 IHAF C[C@H]1CCN2C[C@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@]12C(=O)N4 1857627626 MXLMYJLWDVPGLC-OHHVPEFZSA-N 447.579 3.715 0 1 IHAF O=C1Nc2ccccc2[C@]12CCN(CCN1CCC(Oc3ccc(Cl)cc3)CC1)C2 1857640421 YRWDPUXXVQWYCW-XMMPIXPASA-N 425.960 3.779 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)CCCCCC(C)C)C=C(C(=O)O)C[C@H]1OC(C)=O 2356447001 IYKQKWMXKIFAHF-SBHAEUEKSA-N 438.517 3.729 0 1 IHAF CC(=O)O[C@H]1C[C@@]2(C)C=CC[C@@]34[C@H](O)CCC(C)(C)[C@@]13C=CO[C@@]24CCC1=CC(=O)OC1 2356552561 UPWHPXWDXJPLIO-RJVFUOHWSA-N 442.552 3.988 0 1 IHAF O[C@@H]1CC[C@H](Cc2cc(COc3ccccc3)on2)O[C@@H]1CN(CC1CC1)CC1CC1 2356628478 UYBZPLOFDRUEAT-QLBJFCOMSA-N 426.557 3.827 0 1 IHAF Cc1nc2ccc(C(=O)N3CCC[C@](CO)(Cc4ccc(F)cc4F)C3)cc2nc1C 11933946 CMIKJGFTTOGZGA-DEOSSOPVSA-N 425.479 3.982 0 3 IHAF c1ccc(COc2ccc(-c3cc4nc(NCCN5CCOCC5)ccn4n3)cc2)cc1 61908108 JRUUXDVUVLSPIR-UHFFFAOYSA-N 429.524 3.719 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCC(C)(C)CO 770952 JHBKYKAQCHEYCI-GGAORHGYSA-N 440.540 3.711 0 1 IHAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)cc1F 774921 CHMILKNQZOHUDK-LLVKDONJSA-N 425.243 3.538 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@@H]3CCCC[C@H]3C)c21 2459223 NFKHHWAMAARPIB-IUODEOHRSA-N 429.380 3.605 0 1 IHAF CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCc2cc(Br)ccc2OC)C1=O 2934195 ASLXXUIEUWNXHQ-QGZVFWFLSA-N 447.329 3.587 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040609 XOAFWDATDIDAKC-XDCJIHQESA-N 446.954 3.703 0 1 IHAF COc1ccc([C@H]2Cc3c(Cl)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13650812 AOBXUPYKBAJUGA-XMSQKQJNSA-N 430.932 3.515 0 1 IHAF O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC[C@H]2CCCN2)ccc2c1CCCC2 14964533 BHDJVXNLOPBSSH-QGZVFWFLSA-N 443.569 3.618 0 1 IHAF CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1 29044393 FLXPQNBNWSTLJR-UHFFFAOYSA-N 427.492 3.909 0 1 IHAF CO[C@H]1O[C@H](COc2ccc3c(c2)CCCC3)[C@@H](O)[C@H](O)[C@H]1Oc1cccc(C(C)C)c1 49067061 IHSCOTJFBCYBRZ-RTJMFUJLSA-N 442.552 3.608 0 1 IHAF CCN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12 71334281 QJSFMBMLYRDOMB-UHFFFAOYSA-N 427.508 3.982 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(CC2CC2)C1 95661923 JMZBJDDNBVRKTA-QHCPKHFHSA-N 435.543 3.828 0 1 IHAF CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4F)C3)n2)c1 118595768 WOFQWSHIVJNGHN-UHFFFAOYSA-N 427.867 3.640 0 1 IHAF O=S(=O)(NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](N1CCC1)CC2)c1ccccn1 199682773 ROJFAOIYWJTGGZ-JWQCQUIFSA-N 447.604 3.907 0 1 IHAF COc1cc(OC)cc(N(CCCCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204158726 XIRSUXKSURTZHN-UHFFFAOYSA-N 432.528 3.925 0 1 IHAF Cc1ccc(C(=O)N2CC(c3ccc(C#N)cc3)C2)cc1-c1nc(C2(F)COC2)[nH]c1C 219050417 SQCPCTMJPSGKJL-UHFFFAOYSA-N 430.483 4.000 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4cnccc4[nH]3)c2)c2cncnc21 221758062 WEURBIPFRNAEPS-UHFFFAOYSA-N 425.452 3.767 0 1 IHAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CCOCC5)c(NC(C)(C)C)nc34)[nH]c21 222349392 AWGKTRLRSXPVMA-CYBMUJFWSA-N 435.528 3.758 0 1 IHAF COc1ccc(CCN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)cc1OCCc1ccccc1 261156459 QCBXRMVDVAHCPR-AJVXBVESSA-N 429.560 3.620 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587184153 OSEFBUXHSRTBOQ-SNVBAGLBSA-N 443.191 3.732 0 1 IHAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(C(F)(F)F)cnc2[nH]1 587185158 YHEZABOTJCFIFS-NSHDSACASA-N 432.187 3.824 0 1 IHAF O=C1C[C@@H](c2cccc(OCC(=O)N3CCC(O)CC3)c2)Oc2c1ccc1c2CCCC1 587514105 MBQDUMGCXWPZRV-DEOSSOPVSA-N 435.520 3.634 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797604 MKGTZQZIFUVXGI-BUXKBTBVSA-N 430.314 3.614 0 1 IHAF O=C(O)CC[C@@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962630286 IAPLEXAYPVMGFS-LIRRHRJNSA-N 445.340 3.571 0 1 IHAF CCn1ncc(Br)c1[C@]1(C)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962662716 IYZFUMDBUJNMRO-SFTDATJTSA-N 443.345 3.576 0 1 IHAF C[C@@H]1CCN2C[C@@]34Cc5c([nH]c6c7c(ccc56)OC(C)(C)CC7=O)C(C)(C)[C@@H]3C[C@@]12C(=O)N4 2356328013 MXLMYJLWDVPGLC-BBAZEAPCSA-N 447.579 3.715 0 1 IHAF Cc1ccccc1-c1cc(C(=O)NCc2ccco2)n(C[C@H]2CC(c3cccnc3)=NO2)n1 36387840 LLDLRINVFJPWBW-HXUWFJFHSA-N 441.491 3.970 0 3 IHAF CCOc1ccccc1C(=O)Nc1ccc(C(=O)NC[C@@H]2COc3ccccc3O2)cc1 201477241 FELZJJGMNSNXRX-LJQANCHMSA-N 432.476 3.907 0 3 IHAF COc1cc([C@@H]2Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c3O[C@@H]2CO)ccc1O 14693280 HXOWEAJUXAZVTN-QPPBQGQZSA-N 448.427 3.753 0 1 IHAF biogenic O=C1NCCCN1CCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26378831 WQOODOVISYLWMK-UPVQGACJSA-N 440.538 3.574 0 1 IHAF O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2cccc(Br)c2)c(=O)[nH]1 28708011 XLBPJJJZFHUGNP-UHFFFAOYSA-N 440.341 3.801 0 1 IHAF CC(C)(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45245040 TUYBTHZYFVKLOX-FQEVSTJZSA-N 442.523 3.576 0 1 IHAF CCN1C[C@@H](c2ccc(F)cc2)N2C(=O)/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)N=C12 58575468 NVUWOZMHNGMBRF-IYMWYRQMSA-N 445.498 3.944 0 1 IHAF COc1cccc(CCNc2nc(NC[C@@H]3CCCO3)nc3cc(OC)c(OC)cc23)c1 82128763 VVXGNXOEKLTDBU-SFHVURJKSA-N 438.528 3.901 0 1 IHAF COc1cc(-c2nc(NCC3CC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144072 OSNSPDBBGIMONA-UHFFFAOYSA-N 426.517 3.617 0 1 IHAF O=C(c1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95873751 UNIZDRPZBYZPGT-NXCFDTQHSA-N 445.538 3.953 0 1 IHAF O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95875151 BCHMWOFCFGOAQM-NJDAHSKKSA-N 444.373 3.906 0 1 IHAF O=C(Nc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95893340 XSBZTJYKUAEBKF-VJBWXMMDSA-N 431.467 3.847 0 1 IHAF CC(=O)[C@@H]1[C@@H](O)C[C@@H]2[C@@]3(C)[C@H]1C(=O)O[C@@H]3C[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)CCC[C@@]21CO 140160966 ODRREYNMJHGITF-KRCADPEKSA-N 432.601 3.745 0 1 IHAF CC[C@@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C 168176938 AMKRUSAWHXIGES-HFXUHXBXSA-N 438.012 3.908 0 1 IHAF CC(C)(O)[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3cc(-c4cn[nH]c4)ccc23)cn1 169347468 ZUXTTXJNSUUIGO-JOCHJYFZSA-N 441.495 3.762 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)NCCN4CC[C@H](c5ccccc5)C4)ncc23)ccn1 219754844 SDVWRQGZSZXJKV-FQEVSTJZSA-N 441.539 3.939 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)(F)F)cc1 221908253 SLTPWQWFEDBFLL-OPQQBVKSSA-N 446.813 3.908 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 255262299 RFZYDTSHASTECG-ZONFJZJOSA-N 446.628 3.801 0 1 IHAF Oc1cc(O)nc(SCc2nc3cc(Br)c(Br)cc3[nH]2)n1 586967074 UGYHBEKWJQLLIQ-UHFFFAOYSA-N 432.097 3.581 0 1 IHAF Cc1c(Br)cnc2[nH]c([C@@H](N)CCCNC(=O)OCc3ccccc3)nc12 587259659 LIFPVGRKPPGVIV-HNNXBMFYSA-N 432.322 3.735 0 1 IHAF C[C@@]1(c2cccc(NS(C)(=O)=O)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609310 UZAPQOBDVIABJS-UGKGYDQZSA-N 425.462 3.641 0 1 IHAF COc1ccc(C(=O)N(CCN2CCC(OCC(=O)O)CC2)c2ccc(Cl)cc2)cc1 653853264 AJQMJUMHUILTTB-UHFFFAOYSA-N 446.931 3.561 0 1 IHAF COCCOc1ccc([C@H]2NC[C@H]3CC(=O)N(C)c4cccc2c43)cc1Br 963028977 QXUSGZXUBHEBDO-SPLOXXLWSA-N 431.330 3.617 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1ccc(C(F)(F)F)cn1)c1cccc(F)c1-n1nccn1 1772631412 WEGPMPXYQLUZNL-HOTGVXAUSA-N 434.397 3.583 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13CC[C@@H](C)CO3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C 2356578913 KRRVFCHKYIKQTQ-WMUYEDIPSA-N 448.644 3.735 0 1 IHAF O=C(Nc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1 13634883 GINKLZAFBDMIBU-HXOBKFHXSA-N 435.476 3.935 0 3 IHAF CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)C2CCCC2)CC1 36387263 RXGLOPPZDPSLRP-OAQYLSRUSA-N 425.573 3.895 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4151870 OYOGJPKMMFEYKD-YJGRUCBDSA-N 439.556 3.642 0 1 IHAF CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C)C1 12206776 ZOYFVWJBEWJJOS-SFHVURJKSA-N 448.596 3.800 0 1 IHAF Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C(C)C)c23)cc1O 28121943 DXNBMSYVEGVRON-UHFFFAOYSA-N 436.560 3.826 0 1 IHAF Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc5ccccc45)CC3)cccc2n1 28971758 QOOMDUSJASDCBP-UHFFFAOYSA-N 427.508 3.879 0 1 IHAF Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1 38400054 YGPLZKHGYBRUPZ-SANMLTNESA-N 445.600 3.918 0 1 IHAF COC(=O)c1coc2c1C(=O)C[C@@H](CN1CCC(c3noc4cc(F)ccc34)CC1)C2 40866998 HMILUIFVMYFSEQ-CYBMUJFWSA-N 426.444 3.971 0 1 IHAF O=C(C(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c2ccccc12 45245335 AJPCYKVVPUMWHT-UHFFFAOYSA-N 430.291 3.642 0 1 IHAF COc1cc2nc(NCCCCCO)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119723 JZPWQRGFXZXWON-UHFFFAOYSA-N 440.500 3.562 0 1 IHAF CO[C@]12C=C[C@]34C[C@@]1(C)[C@H](c1ccccc1)N[C@H]2[C@@]31CCN(C)[C@H]4Cc2ccc(O)cc21 136194351 RGJHUVJQGAAZLK-FGKNTWMFSA-N 428.576 3.955 0 1 IHAF in-vitro O=C(OCC[18F])[C@@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 169369961 MBCIBUXZJAIISR-PJHVCEGRSA-N 428.276 3.829 0 1 IHAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4N3CCNCC3)no2)cc1C#N 198822204 HDOFCQRFEQVZDK-JOCHJYFZSA-N 429.524 3.955 0 1 IHAF CC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@H]2CC=C(C)CC2)[C@@H]1OC(C)=O 473133681 ASUPYJUWXMBZOQ-JCTMOKGCSA-N 426.550 3.523 0 1 IHAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)cc1 586948602 PJXMCRMRSCNLFU-UHFFFAOYSA-N 447.460 3.674 0 1 IHAF N[C@H](Cc1ccc(I)cc1)c1nc2cc(Br)cnc2[nH]1 587184102 NSBDNYSGDZGPMH-LLVKDONJSA-N 443.086 3.568 0 1 IHAF CCOC(=O)CC[C@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345422 FJONKGROJFNBBA-LADGPHEKSA-N 444.455 3.926 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587420379 KNBYJJLFBYQACR-OPAMFIHVSA-N 448.393 3.879 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)C(=O)OC)(c1cccc(OC(F)F)c1)CC2=O 587468392 WWYAIIJSQGBMPC-HSZRJFAPSA-N 448.418 3.939 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587760181 JHZYMTNKHCVUKM-LRTDBIEQSA-N 431.305 3.515 0 1 IHAF Cc1c(O)ccc2c1[C@](c1ccc(Cl)nc1)(c1cc(F)cc(F)c1)N[C@H](C(=O)O)C2 963525437 MESKLQZEFHVSBP-JTSKRJEESA-N 430.838 3.918 0 1 IHAF FC1(F)CCC[C@@H]1N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@H]2CCCC2(F)F)[nH]1 1857650133 PDSKCDIBFYQGCE-RYUDHWBXSA-N 430.837 3.630 0 1 IHAF O=C(O)CNC(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1 1911570471 JHDWJGMOPFYHKM-UHFFFAOYSA-N 432.230 3.654 0 1 IHAF CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)N(C)c1cc(Cl)ccc1Cl 13560149 LBZWBSVJICGQRV-UHFFFAOYSA-N 440.371 3.597 0 1 IHAF C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](c1ccccc1)[C@@H](O)c1ccccc1 13649032 WQNKVKCCAXKKEN-GHEQTVGYSA-N 438.474 3.603 0 1 IHAF CCO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1cc(OC)c(OC)c(OC)c1 14928897 POCFXRQVXBCARH-LLJLJFOGSA-N 430.497 3.852 0 1 IHAF biogenic COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)s2)cc1 34801783 ZAMDOHCMZRPYMW-IBGZPJMESA-N 446.550 3.873 0 1 IHAF CN1C[C@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)[C@@H](C(=O)NC2CCCC2)C1 95579672 QVLDCXKVCVPRRS-WNJALKNKSA-N 432.568 3.625 0 1 IHAF O[C@@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2ccc(Cl)cc2)CC1 95588257 VKVZFLVANUHINZ-LJQANCHMSA-N 428.882 3.916 0 1 IHAF O[C@H](COc1ccc(C(F)(F)F)cc1)CN1CCN(Cc2cccc(Cl)c2)CC1 95588919 PVZHKJWRHDKDQQ-IBGZPJMESA-N 428.882 3.916 0 1 IHAF C/C=C/c1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4cccc(C)c4)CCCCN3[C@H]2CO)cc1 95875422 SSDINZVWFGXAQN-BUBHBSDFSA-N 440.609 3.642 0 1 IHAF COc1ccccc1NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCC1 95894069 SYOZJVNHLARLHX-QNWVGRARSA-N 435.524 3.593 0 1 IHAF COc1ccccc1S(=O)(=O)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(/C=C/c2ccccc2)cc1 100094331 URJRAZXSUVPVRN-WIRXGVFNSA-N 446.572 3.994 0 1 IHAF O=C1N[C@@H](Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 103300863 ITPSCIOHSSUFAN-OALUTQOASA-N 427.426 3.886 0 1 IHAF COC(=O)c1ccc(COc2ccc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)cc2)cc1 117730201 BWCYBKOHQWMMEA-XMMPIXPASA-N 446.503 3.965 0 1 IHAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COc1cccc2[nH]ccc12 139742809 CSQHFWRUGHNYMF-JYLXEMOASA-N 427.589 3.703 0 1 IHAF CN(C)C[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F 142926000 IIXGHCJWHUQEEN-OAHLLOKOSA-N 436.409 3.797 0 1 IHAF NC(=O)c1cc(CNc2c(F)ccc(OCC(=O)O)c2F)cc(-c2cccc(F)c2)c1 218912583 CTFFKZMABVAAPE-UHFFFAOYSA-N 430.382 3.945 0 1 IHAF CS(=O)(=O)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3coc4ccccc34)CC2)CC1 261082552 BYIJZPIPKRUSAC-KESTWPANSA-N 446.613 3.722 0 1 IHAF Cc1cccc(C(=O)N2C[C@H]3C[C@H](Oc4ccc(C(F)(F)F)cn4)[C@H]2C3)c1-n1nccn1 261178410 VMCVDMDKIAUUAU-OLMNPRSZSA-N 443.429 3.672 0 1 IHAF CNCCN(C)Cc1c[nH]nc1-c1cc(O[C@@H](CO)CC(C)C)cc(C(F)(F)F)c1 474605235 FYZDIUPNFFHKJM-LJQANCHMSA-N 428.499 3.533 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3ccc(CCO)cc3[nH]2)C[C@H]2CCCC[C@@H]21 586962185 VRNXWXPGJVEGIT-WTNAPCKOSA-N 425.554 3.792 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)CC2=O 587477434 REICGVOXYUDAAM-YCRPNKLZSA-N 443.544 3.796 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587692473 HGDPOHFTFIHWHA-WNWIJWBNSA-N 435.120 3.984 0 1 IHAF Cc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 587923763 MEGJYAMWAJUVJX-UHFFFAOYSA-N 430.477 3.948 0 1 IHAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cccc(Oc3ncc(Br)cn3)c2)N1 962896243 LRCPSSTYFDODPH-ROUUACIJSA-N 444.260 3.859 0 1 IHAF C[C@@]1(CCS(=O)(=O)c2cc(Cl)ccc2Cl)N[C@H](C(=O)O)Cc2cccc(F)c21 962906596 YPMYFNGGPAVVOL-KXBFYZLASA-N 446.327 3.811 0 1 IHAF CN1C(=O)CCc2cc([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)ccc21 962921473 HMYRCPQGQDDLHM-WIOPSUGQSA-N 444.487 3.782 0 1 IHAF COCCN(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963179014 PCQLSBIFNXZIJG-KSSFIOAISA-N 443.853 3.525 0 1 IHAF Nc1ccccc1Oc1ccc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)cc1 1772573210 NPGLJLARCNRSKO-UHFFFAOYSA-N 433.493 3.909 0 1 IHAF CCNc1nnc(CSc2nc3sc(C(=O)OCC)c(C)c3c(=O)n2CC)s1 1772637755 AYRYYAMNQONYQC-UHFFFAOYSA-N 439.588 3.539 0 1 IHAF CCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(OC)cc(N3CCOCC3)cc21 1857638187 SVKYHDSKELAYBI-UHFFFAOYSA-N 449.551 3.577 0 1 IHAF COc1cc2ncnc(Oc3ccc(NC(=O)Cc4cnn(C(C)C)n4)cc3)c2cc1OC 1857639699 PXRHSXLDHVDXGX-UHFFFAOYSA-N 448.483 3.793 0 1 IHAF CC(=O)Oc1c2c(c(O)c(C(C)C)c1OC(C)=O)C(=O)C[C@@H]1[C@@]3(CCC[C@@]1(C)C(=O)O3)C2 2356454290 GRLBVIWHEYIFNA-NAKSJZFLSA-N 444.480 3.597 0 1 IHAF C[C@H](CCCCCCCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O 2356561016 MUVQYJIVDRBMJO-SASQHWTRSA-N 432.598 3.765 0 1 IHAF CCOC(=O)C1=CC(=CCC(C)C)c2c(OC)c3c(c(CO)c2O1)O[C@@H](C(C)(C)O)C3 2356729478 KCEPMUJPVBNSRR-GOSISDBHSA-N 432.513 3.531 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(C(=O)O[C@]4(C)O)[C@]3(C)[C@@H](O)C[C@H]12 2356741977 ICZJCUYQFKPVHU-SDQNMWLGSA-N 432.601 3.951 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3CCCCC3)C=C2C)C1 2356867311 WQGMCKWLTNPDOT-XQUALCHDSA-N 445.648 3.665 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC[C@H]3CC)c21 2458915 QJBVDDBQURRJBQ-OAHLLOKOSA-N 429.380 3.701 0 3 IHAF CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 8678331 RKVRCBXXSAYIQJ-FQEVSTJZSA-N 437.569 3.930 0 3 IHAF CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2csc3ccccc23)[C@@H]1CCCO 13656823 ZAEIKBMJJZBYJX-IXFSTUDKSA-N 431.554 3.509 0 3 IHAF COc1ccc2c3c1O[C@@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4[C@](C)(O)C(C)(C)C)[C@H](C2)NCC[C@@]315 6018003 GUFHEIAUPRGDNQ-DTQHUQOASA-N 427.585 3.594 0 1 IHAF COc1ccc(CCN2C=CC=C3C2=Nc2ccc(Cl)cc2S(=O)(=O)N3C)cc1 28638101 HAZOZJRPLJJRFH-UHFFFAOYSA-N 429.929 3.969 0 1 IHAF COc1ccc2c(c1)S(=O)(=O)[C@@H](C)[C@@H](c1ccc(OCCCN3CCCC3)cc1)O2 43119517 YZSDHSPCNCYZKJ-SBUREZEXSA-N 431.554 3.856 0 1 IHAF CN1CCC[C@H]1C(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12 49126101 IRBOGXGBKXNRNU-DQEYMECFSA-N 443.595 3.850 0 1 IHAF CC1(C)CO[C@@]2(C1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@H]1[C@@]2(C)O 49784494 QERJFMLMUWJMIL-UITOAHOUSA-N 448.644 3.880 0 1 IHAF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 58538216 UOAMDMGCBWZRMH-QAPCUYQASA-N 443.931 3.900 0 1 IHAF O=C(Nc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccccc1F 95893338 XSBZTJYKUAEBKF-YTFSRNRJSA-N 431.467 3.847 0 1 IHAF O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 100421796 QNXBNMZKKDROGR-WOJBJXKFSA-N 435.490 3.559 0 1 IHAF NS(=O)(=O)c1ccc2nc(-n3nc(C(F)(F)F)cc3-c3cccs3)sc2c1 103206485 PRSPDZHHXYTDFN-UHFFFAOYSA-N 430.458 3.877 0 1 IHAF CCOc1ccc(CCNC(=O)Cn2ncc3c4cc(C)ccc4nc-3c2O)cc1OCC 103536819 BIOVYGLNBKHYTG-UHFFFAOYSA-N 448.523 3.706 0 1 IHAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC[C@H](C)F)c12 118820778 OHIMEIVADQODMT-ZDUSSCGKSA-N 446.552 3.557 0 1 IHAF Cc1ccc(F)c(-c2cccc(C(=O)Nc3cnccc3[C@@H]3C[C@H](N)C[C@H](N)C3)n2)c1F 169697094 DQUAKDWLLPATPK-MUJYYYPQSA-N 437.494 3.905 0 1 IHAF O=C(O)C[C@@H](NC(=O)c1cnc(NCCO)c(Cl)c1)c1ccc(-c2ccccc2)cc1 261074635 ARAYCFWESIEBQQ-HXUWFJFHSA-N 439.899 3.752 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c(N)ncnc2[nH]1 587141825 COJIRGUMHDMYPN-FZMZJTMJSA-N 448.886 3.857 0 1 IHAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccnc4[nH]2)cn3C2CC2)CC1 587173071 TZMXJPDALGEUBS-UHFFFAOYSA-N 432.503 3.556 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587577012 IYXUXKGTXYVOQE-HYBUGGRVSA-N 433.416 3.682 0 1 IHAF COC(=O)C1CN(c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2)C1 587580053 BAMAJUBXALDRHB-ZJSXRUAMSA-N 431.444 3.704 0 1 IHAF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCC(=O)O 587599175 WHXBXVRVTNGFSK-ZJSXRUAMSA-N 436.416 3.957 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nc4ccccn4n3)c(=O)c3ccccc23)c(O)c1 587667476 KHSNQXSHACFNGF-UHFFFAOYSA-N 426.480 3.647 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711218 GNYGHXQVTZTEJU-XYZCENFISA-N 434.227 3.696 0 1 IHAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc3c(c2)c(C)nn3[C@@H]2CCS(=O)(=O)C2)N1 962945102 IYGMBVZWHZOVKM-DRSNIGMVSA-N 449.580 3.594 0 1 IHAF Cc1ccccc1[C@@]1([C@@H]2CCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963215199 AYWLOTGDWFLBCA-RJGMPQDZSA-N 430.504 3.887 0 1 IHAF OC1CCN(Cc2ccc(-c3ccc(-c4cn([C@H]5CN6CCC5CC6)nn4)s3)cc2)CC1 1857560175 JVALVQDDPZUUGG-QHCPKHFHSA-N 449.624 3.897 0 1 IHAF O=C([C@@H]1C[C@@H](O)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21 1857754038 YKOBCNCGERXVSC-GCJKJVERSA-N 446.378 3.944 0 1 IHAF C[C@@H](CN1C2=NC[C@H](C)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1 13545602 PXBNFBHGOQJDOL-CNNODRBYSA-N 426.605 3.544 0 3 IHAF CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CC)CCOC 61903303 MVUFEEUEPNIDGG-UHFFFAOYSA-N 426.517 3.639 0 3 IHAF CCCCCCC1=NO[C@H](c2ccc(Cl)cc2F)[C@H]1C(=O)NCCN1CCOCC1 4213511 OWJVOLFTPLKHPR-LEWJYISDSA-N 439.959 3.941 0 1 IHAF O=C(/C=C/c1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11785507 XUQNMOFGFCJAIO-LCJITAHGSA-N 429.564 3.677 0 1 IHAF COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(n2ccccc2=O)=CC(C)(C)O3)cc1 13472639 QXAWHDUOKORQLJ-UHFFFAOYSA-N 438.505 3.718 0 1 IHAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ncccc2C)cc1 28890856 QILNMAWCXJRWBW-UHFFFAOYSA-N 443.956 3.864 0 1 IHAF Cc1cc(C(=O)N2CC(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40395396 ORLLMVOKMXHFRX-SFHVURJKSA-N 432.879 3.831 0 1 IHAF O=C(CNc1cccc(C(F)(F)F)c1)N1CCCN(Cc2nc3ccccc3[nH]2)CC1 49089028 HUAOCMVATDDYSI-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF CC[C@H](NC)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 71318690 BIFUBTLJPKQHCM-ABAIWWIYSA-N 446.548 3.624 0 1 IHAF COC(=O)c1ccc2c(c1)c1c(n2CCCN(C)c2nc(OC)cc(OC)n2)CCCC1 73158367 AZHHLWQHBGHMGO-UHFFFAOYSA-N 438.528 3.640 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@@H]3CCCC[C@@H]3C)C(=O)O)cc2)n1 84758881 CDROWTZQLMBXDQ-WTOYTKOKSA-N 439.556 3.683 0 1 IHAF CN1C[C@H]2C[C@@H](N(Cc3ccc(F)c(OC4CCCC4)c3)C(=O)c3cn(C)cn3)C[C@H]2C1 101322169 BHCXDAMJQOPWKM-ACDBMABISA-N 440.563 3.863 0 1 IHAF C[C@H]1C[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@H]1O 169224252 ANSIRGLMUHWNPB-LBOSBVAVSA-N 444.507 3.937 0 1 IHAF Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O 169711402 IRZQZKJZDLOKRW-UHFFFAOYSA-N 425.916 3.729 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(F)F)c3F)C2)cc1 221201821 ULNFYNHARVKOLI-SUMWQHHRSA-N 438.450 3.505 0 1 IHAF N#Cc1cccc(OC[C@@H]2CN(c3ncnc4[nH]cc(-c5cccc(C#N)c5)c34)CCO2)c1 224899512 YXNMHCJGLJBGCK-NRFANRHFSA-N 436.475 3.652 0 1 IHAF COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(Nc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314 253690247 STZRRWTYBOLMHZ-RIPKLYFCSA-N 430.548 3.948 0 1 IHAF COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1F 299836964 NZBKNUPBQVGJOI-XMMPIXPASA-N 438.405 3.925 0 1 IHAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(OCCN(C)C)cc2[nH]1 587113561 PVYGTDKRFGSGOZ-NRFANRHFSA-N 434.462 3.922 0 1 IHAF CCOC(=O)C(C[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)OCC 587348202 MWXFUJRLCNPEIT-YKSBVNFPSA-N 444.455 3.781 0 1 IHAF COC(=O)C1CCN(c2nc(Cl)c([C@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)CC1 587412246 IHUPAELHNDBCNL-OAHLLOKOSA-N 435.933 3.783 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2C=C(C(=O)O)NN2c2ccccc2)N1 587769577 ODBFONQUXSPIBX-ZPDQPEGFSA-N 446.320 3.700 0 1 IHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)C(=O)Nc1c(Cl)ccc(Cl)c12 962626905 DLMHXGLSIGSHEW-YVEFUNNKSA-N 447.196 3.687 0 1 IHAF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 962706877 JTGVIHAIWDLPBS-GCJKJVERSA-N 448.416 3.834 0 1 IHAF CN1C(=O)C[C@H]2CN[C@@H](c3c[nH]c4c(I)cccc34)c3cccc1c32 963021442 GCDZTWKRTQWSNH-JEOXALJRSA-N 443.288 3.915 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccccn2)([C@@H]2CCCO2)N1 963199173 PMSHHGJTKSMCHC-ZUEVXXBESA-N 426.822 3.775 0 1 IHAF CCOC(=O)CC[C@]1(c2ccccc2OCC)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238402 YTPCCTVDSMMUFE-ATIYNZHBSA-N 448.519 3.819 0 1 IHAF COc1cccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)c1 1857544391 HVUGMMMJQLBHLZ-UHFFFAOYSA-N 448.504 3.934 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)COC(C)=O)cc21 1857585638 ALBBLRVSNIZRPL-UHFFFAOYSA-N 443.503 3.842 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 2356425054 DMKUFWSRDJKBMB-KOVGIROOSA-N 446.628 3.945 0 1 IHAF Cc1ccc(-c2csc(N[C@@H](CO)c3nc4ccccc4n3CCOCCO)n2)cc1 12489888 FLVNPJBTCFAPEJ-IBGZPJMESA-N 438.553 3.623 0 3 IHAF Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cc(O)cc(C(=O)N(C)C)c2)c1F 13474037 DQJSVLMAPDQKOZ-UHFFFAOYSA-N 442.422 3.944 0 1 IHAF Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cnn(Cc3ccccc3)c2=O)cn1 13487670 HWLOTFLJLWOMHZ-UHFFFAOYSA-N 431.517 3.733 0 1 IHAF NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)n1 66251011 SEYSHKTZSZNJSM-UHFFFAOYSA-N 442.319 3.775 0 1 IHAF CCC[C@H]1CC[C@H](c2ccc(Nc3snc(O)c3C(=N)NC[C@@H](O)CO)cc2)CC1 101101193 WUOGRGRIGKKWNI-RVKKMQEKSA-N 432.590 3.934 0 1 IHAF COc1cc([C@@H]2C3=C(O)OCC3=Nc3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC 102207390 JZRBFBJIRQNVLF-KRWDZBQOSA-N 443.452 3.756 0 1 IHAF COc1ccc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114346001 GTUAZZUFAUMXII-CQSZACIVSA-N 442.479 3.558 0 1 IHAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CC1CC1 169330518 ZGFXSRVXZARDSQ-XWTMOSNGSA-N 425.310 3.811 0 1 IHAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cnn(-c3ccc(Cl)cc3)c2)n1 221673402 IBQFUTIPFZCCSX-PMUMKWKESA-N 442.907 3.503 0 1 IHAF COc1cc([C@H]2OC[C@@H]3[C@@H](c4cc(OC)c(OC)c(OC)c4)OC[C@H]23)cc(O)c1OC 238734710 WMWXZVURSFZDTD-VUEDXXQZSA-N 432.469 3.510 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@H]43)CC2)c1C 504279789 IYVNGAUMUARQSV-TULHDCHLSA-N 438.612 3.710 0 1 IHAF biogenic COC(=O)c1ccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c2c1 586935589 IZMVTTUFNHTVAW-KRWDZBQOSA-N 447.582 3.739 0 1 IHAF COc1cc2c3c(c1)O[C@](/C=C/N(C)C)([C@@H](C)n1cc(C(F)(F)F)ccc1=O)[C@@H](C2)C3=O 587419342 BYJBHLIKNFTDRV-LHBRSXCGSA-N 448.441 3.698 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3ccc(OC)cc3)CC1)CC2=O 587488262 PRZOCILWDWRWKQ-UHFFFAOYSA-N 445.537 3.542 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)[C@H](C(=O)OC)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C 587488589 QHDWJPSZYKWDBZ-UNKHORCTSA-N 445.512 3.620 0 1 IHAF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587594900 PTAKYEGDMWFGLR-SQJMNOBHSA-N 448.427 3.599 0 1 IHAF CCCCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O 653830227 QASGJNZOZYCBGQ-NRFANRHFSA-N 446.569 3.562 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@H]([C@H](CNC(=O)OC(C)(C)C)CC3CCOCC3)c3cccc1c32 963037972 ZCFXFRIAYHBYAN-IEGUWTFLSA-N 443.588 3.739 0 1 IHAF COc1cc([C@@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(Cl)n1 963131632 AINJXVHTGOYARU-SMDDNHRTSA-N 425.894 3.536 0 1 IHAF CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc3c(c2)OCCN3)c1F 1772600903 RQZBQWDQPONYTP-BLLLJJGKSA-N 433.911 3.819 0 1 IHAF Nc1cccc(-c2c(OCc3ccccc3)ccc3c(=O)nc(N4CCOCC4)oc23)c1 1772611898 ATESOELHDLNIRL-UHFFFAOYSA-N 429.476 3.853 0 1 IHAF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(S)n1-c1ccccc1 1857573784 YWVJWFXXVGIPAE-UHFFFAOYSA-N 438.516 3.890 0 1 IHAF CN1C(=O)S/C(=C\c2cc(Oc3c[nH]c(=N)s3)c(O)c(F)c2Br)C1=O 1857594978 UCQVPTOKIQOTLR-CLTKARDFSA-N 446.279 3.621 0 1 IHAF CCNC(=O)CCCSC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1 1857636895 AIEHMGRIPBFVJC-FQEVSTJZSA-N 443.569 3.570 0 1 IHAF COC1=C(OC)[C@H](OC)[C@@H]2C(=C1)[C@H]1O[C@@H](c3cc(OC)c(OC)c(OC)c32)[C@H](C)[C@@H]1C 2356424740 TWEHALYYGHWEJS-ZVYHDXJRSA-N 432.513 3.981 0 1 IHAF CC(=O)OC[C@H](CCCC1=CCOC1=O)CCC[C@H](CCC=C(C)CO)COC(C)=O 2356427812 NPBNPINBNGLHLS-VXKWHMMOSA-N 438.561 3.888 0 1 IHAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)C1 4079363 LYWIRLBJYVZPMD-OAHLLOKOSA-N 427.526 3.726 0 3 IHAF COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)C[C@@H](F)[C@@H]2CCSCCCC(=O)O)c1 3973002 IZHJCSHFOPUFEW-WJLXUBJISA-N 440.577 3.616 0 1 IHAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1c1cccc(I)c1 26256627 NHHFVQQSMKKYSV-WSTOHFRZSA-N 427.238 3.712 0 1 IHAF Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccccc2)c2c(F)cccc2F)cc1 31908919 YRSYXODRWQMJDA-QGZVFWFLSA-N 433.476 3.908 0 1 IHAF CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@]4(C[C@@]23O)N=C6O)O1 82123200 PYHKDROAWLAEDE-WBSKELJPSA-N 447.535 3.664 0 1 IHAF CCSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12 84596647 NEUMREBIAGWFFP-UHFFFAOYSA-N 436.589 3.507 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1cn(-c2ccc(F)cc2F)cn1 226108556 QSXVHTSSRYSMHW-NVGCLXPQSA-N 432.406 3.797 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CN(c3ccc(OC[C@H]4CC4(F)F)cn3)C[C@H]2F)cc1 261149454 OPJFOQZOUAXGGJ-XVSRIUFKSA-N 449.473 3.918 0 1 IHAF COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC 299824351 KZINBRKBWMRIRW-UHFFFAOYSA-N 441.491 3.856 0 1 IHAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H]5CC[C@@H](O)CC5)[nH]c4c3)cc2)CC1 586896160 INUJVGFIVKDGMB-IQGASKDCSA-N 447.583 3.581 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCOCC4)c(Cl)c1)[C@@H](C2)C3=O 587422279 XZLUWQZNYZBXES-GAJHUEQPSA-N 429.900 3.548 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)c(Cl)c1)C(O)O 587549331 ZMTNJAAQJXMOPI-LAUBAEHRSA-N 433.243 3.867 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723289 WOEOWWYMBRVSBZ-GJEGPGMTSA-N 441.203 3.640 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587739896 HWIHDMPLXFLXQV-ZSEKCTLFSA-N 435.337 3.853 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775282 QJXLWOYHZDRDIW-MPBGBICISA-N 435.293 3.549 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 587863185 DNEZSYDVUBYLHS-ZDUSSCGKSA-N 433.386 3.859 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc(Br)cn1C 587867232 VGWLRCZANZPWPV-UHFFFAOYSA-N 429.196 3.762 0 1 IHAF CN1CCN(c2ccc(-n3c(O)cc(Cc4ccccc4)c3O)cc2Br)CC1 587937677 STTYOFSLDMLHTN-UHFFFAOYSA-N 442.357 3.994 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccccc2Cl)C[C@H]1O 2356301514 KTDIEEDTMGSALL-DHNNRRLOSA-N 441.934 3.626 0 1 IHAF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccccc1OC 4076118 HWAONOKORRGGAQ-BAGSCIOBSA-N 430.932 3.964 0 1 IHAF CCCn1cc2c(nc(NC(=O)Nc3ccc4c(c3)OCO4)n3nc(-c4ccco4)nc23)n1 13472349 LFIPIWLAZKCZFG-UHFFFAOYSA-N 446.427 3.517 0 1 IHAF CCOC(=O)[C@@H](CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccccc1 13745859 AJRFIQMOWYLDTE-NRFANRHFSA-N 434.540 3.715 0 1 IHAF NC(=O)Nc1cccc(CN2C(=O)[C@@H](NC(=O)Nc3ccccc3)CCc3ccccc32)c1 13798995 IBRPTVGGYJORAN-NRFANRHFSA-N 443.507 3.847 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)C1(Sc2ccccc2)CC1 27563187 LHAXDMSVSSSCMC-TVMRSHNCSA-N 446.609 3.876 0 1 IHAF Cc1ccc([C@@]23C[C@@H]2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1 49046410 QVNYQMPOJPXEFQ-OPAMFIHVSA-N 427.549 3.982 0 1 IHAF CCC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 49126105 OVUUJSWTQQWBBJ-UXPWSPDFSA-N 438.399 3.612 0 1 IHAF C[C@H](CCN1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 62212967 HWXMRCZFHJLHLW-HXUWFJFHSA-N 439.600 3.558 0 1 IHAF COc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2 66258452 GHFAIKMTCXYODU-LBPRGKRZSA-N 443.443 3.584 0 1 IHAF CC(C)Nc1nc2cnncc2nc1N1CCC(Oc2ccc(OCF)cc2F)CC1 144468079 NVQOBHWJYYHAST-UHFFFAOYSA-N 430.459 3.733 0 1 IHAF C[C@@H](NS(C)(=O)=O)c1ccc(CN2CCO[C@H](c3cccc(C(F)(F)F)c3)C2)cc1 261141617 NEAUYJPQWOBRQT-QRWLVFNGSA-N 442.503 3.889 0 1 IHAF Cc1ccc(C(=O)Nc2ccc(SC[C@@H]3CCCN4CCCC[C@@H]34)nc2)c(=O)n1C 504462501 VEVJAVPMWFYRRJ-PXNSSMCTSA-N 426.586 3.698 0 1 IHAF biogenic CN(C)S(=O)(=O)c1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)o1 586931539 XNZZHOSXHDYJPO-UHFFFAOYSA-N 438.225 3.855 0 1 IHAF Oc1c(Br)ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587112008 HOPJEIGRUBJQGM-UHFFFAOYSA-N 439.195 3.752 0 1 IHAF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)cc2F)c1 587143800 LEFCLCYUXKOSKV-UHFFFAOYSA-N 442.424 3.990 0 1 IHAF CCOC(=O)[C@@H](c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2)[C@H]1CCS(=O)(=O)C1 587209715 SQTHFZRBMLBPJM-LHSJRXKWSA-N 435.501 3.528 0 1 IHAF COCCS(=O)(=O)c1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587607237 LNCNUWKQZCCUEM-NZQKXSOJSA-N 440.473 3.515 0 1 IHAF CCn1cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2N2CCOCC2)c(C)n1 587623540 VRQZNKREBPLBLX-UHFFFAOYSA-N 429.322 3.835 0 1 IHAF CCOC(=O)C[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962958960 DDQOXHPKVYAHCN-MGPUTAFESA-N 445.796 3.692 0 1 IHAF CCCCC[C@@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2CCC(=O)O)NCCc2c(C(=O)O)cccc21 963132671 RRWXJDMYSRKYPY-IHSTYLSNSA-N 445.556 3.517 0 1 IHAF CC[C@]1(C(=O)OC)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963928914 QHWWOPHAHVPBPW-OAQYLSRUSA-N 429.908 3.607 0 1 IHAF COCCN(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)n1 1857620370 KYHJQPGAGOVYDD-UHFFFAOYSA-N 428.485 3.585 0 1 IHAF COc1ccc(C(=O)N2CC[C@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@H]2c2ccccc2)cc1 2356731520 PFRZSIYBZCSMFB-UMFSSWHCSA-N 436.552 3.708 0 1 IHAF COc1ccc(-c2cc([C@@H]3CN4CC[C@H]3C[C@@H]4CNCc3ccco3)n(C)n2)cc1OC 2356841941 MJNGSTYIHVZWET-FBBABVLZSA-N 436.556 3.665 0 1 IHAF COc1ccc(CN2C[C@H](COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1 61944786 PBVDRBKRIHYLQX-JOCHJYFZSA-N 439.533 3.864 0 3 IHAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95569660 FZLQXLXRKGNQBN-HXUWFJFHSA-N 445.493 3.799 0 3 IHAF COc1ccc(CNC(=O)O[C@H]2CC[C@@]34CCCN3C(=O)CCC[C@H]4[C@H]2C)cc1OC 205711705 XQVNHUOFKSXIPJ-OETAKHSWSA-N 430.545 3.890 0 3 IHAF COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CCN(C)CC1 13806228 OKAPXVXSORGNAI-UHFFFAOYSA-N 437.519 3.658 0 1 IHAF COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCc1ccccc1 26580229 KNPLJGMVILBNGV-PMNFYZOYSA-N 430.585 3.964 0 1 IHAF CCN1c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2C(N)=NS1(=O)=O 26968257 SIWMLXXCWWCYTN-UHFFFAOYSA-N 448.335 3.907 0 1 IHAF CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](N)[C@@H](C)c2c(C)cc(O)cc2C)CC1 28703146 PFMOTJNRKNDBQA-DFBJGRDBSA-N 437.584 3.874 0 1 IHAF CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3C=O)CC2)[C@H](c2ccc(Cl)cc2)C1 28959626 LKOZLOFQCWXXGV-XZOQPEGZSA-N 439.987 3.925 0 1 IHAF O=C(Nc1nnc(-c2ccccc2)o1)[C@H](SC(=S)N1CCOCC1)c1ccccc1 31905219 CMVGELONSMNLBS-QGZVFWFLSA-N 440.550 3.767 0 1 IHAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1Cl 45358296 OAGYFZOVBMHMGA-UHFFFAOYSA-N 427.231 3.611 0 1 IHAF O=c1c(NCc2ccccc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H](c1ccccc1)CN2 82209116 IWNMEGVVLQCYIM-JOCHJYFZSA-N 442.494 3.824 0 1 IHAF COc1ccc(-c2csc(NC(=O)[C@@H]3CCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 84689224 VLXGLYHQIPMJHK-IBGZPJMESA-N 443.550 3.529 0 1 IHAF O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccc(F)c1 95893566 OAXKNDVCWQTUSS-VJBWXMMDSA-N 434.442 3.594 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccnc2)cc1 100092784 YPBYDKGRSWHICO-KOUNCHBCSA-N 425.941 3.531 0 1 IHAF Cc1ncc(OC[C@@]2(c3ccc(F)c(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 118079084 DMXOPLLJONJSEU-KSFYIVLOSA-N 428.414 3.881 0 1 IHAF COc1cnc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)nc1N1CCOCC1 118175231 UKTHJNXZXQENNI-UHFFFAOYSA-N 441.438 3.911 0 1 IHAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(N)c(N)c2)CC1 118199255 RSSIEQWUFVKNSZ-CQSZACIVSA-N 435.494 3.921 0 1 IHAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3ccncc3)cc1-2 165837563 XSMKHRGMWVNOCS-UHFFFAOYSA-N 427.439 3.523 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cnc4ccccc43)c2)c2cncnc21 169707695 LXCJPXVYAHSGCI-UHFFFAOYSA-N 439.479 3.627 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC[C@@H](C)C4)ncc3Cl)C2)cc1 261085367 CLWIPIDWGOEBIU-GQIGUUNPSA-N 443.979 3.831 0 1 IHAF COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc2c1 261119812 JJMXZCAVLULRIS-UHFFFAOYSA-N 446.551 3.761 0 1 IHAF COc1ccc(F)c(-c2nc(C(=O)N[C@@H](CC(=O)O)c3ccccc3F)ccc2OC)c1 261157473 QFKQKBQDJYHMSW-IBGZPJMESA-N 442.418 3.990 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c2c1 586982237 IVSGTGZASFJDEL-UHFFFAOYSA-N 436.331 3.835 0 1 IHAF O=C(O)c1cc(Br)cc2nc(C(F)(Br)Br)[nH]c12 587088911 UROLNQMGNREYBJ-UHFFFAOYSA-N 430.853 3.893 0 1 IHAF Cc1csc([C@](O)(Cc2nc3c(F)cnc(Br)c3[nH]2)C(F)(F)F)n1 587094082 JMGQRJKTTUJNPX-GFCCVEGCSA-N 425.205 3.617 0 1 IHAF CCOC(=O)CC[C@@]1(C(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587347063 LAAYESKHESGBMI-NZQKXSOJSA-N 430.428 3.535 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C1)O2 587393257 DHRTUUPKDNIONG-QMHKHESXSA-N 432.517 3.632 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(CCO)CC3)cc1Cl)CC2=O 587461608 LFRCGJJDWHUSFD-HSZRJFAPSA-N 444.959 3.819 0 1 IHAF COc1ccc(NC(=O)Cn2c(=O)c(/C=C\c3ccncc3)nc3ccccc32)cc1OC 653726453 MHLJCNJPQQAZTB-CLFYSBASSA-N 442.475 3.618 0 1 IHAF COC(=O)[C@H](n1cccc1[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)C(C)(C)C 962676239 YFBREUKIXUVVDW-ISJBWFOZSA-N 449.551 3.985 0 1 IHAF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2ncc(Br)cc2F)N1 962698001 CJTVBOSRKVFCMZ-STQMWFEESA-N 437.162 3.829 0 1 IHAF Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)C(Oc2ccccc2)=COc2cc(O)ccc21 963547224 AGZFABCLOXCYLY-UQBPGWFLSA-N 431.444 3.562 0 1 IHAF CN(C)C(=O)CN1C[C@H]2CC(c3[nH]c4nccc5c4c3CN(C)c3ccc(F)cc3-5)=C[C@H]2C1 1772648189 UOCMTEODKKUQFN-DLBZAZTESA-N 445.542 3.742 0 1 IHAF CC(=O)Nc1ncc(CN2CC[C@]3(CCN(c4cc(C)ncc4C(F)(F)F)C3)C2)s1 1857603508 XJEQMSMNZTUSRS-IBGZPJMESA-N 439.507 3.926 0 1 IHAF Cc1cc(-c2nc(-c3cccnc3)cc(N3CCC(N4CCOCC4)CC3)n2)cc(C)n1 1857611187 OROGDQDTZRXQRG-UHFFFAOYSA-N 430.556 3.518 0 1 IHAF CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4F)cc3)CC2)CC1 1857767688 SGLADPJLVFJEPA-UHFFFAOYSA-N 425.548 3.500 0 1 IHAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NCc2ccc(Cl)cc2)C[C@H]1O 2356290876 DCMYCNBEIPKCHZ-BAMDZGJYSA-N 441.934 3.626 0 1 IHAF CCC(=O)[C@H](O)CC=CC=CC=CC[C@H](O)C(C)=C[C@@H](C)[C@H](C)OC(=O)CCC(=O)O 2356355155 CIKYEPRNOADIRI-QTPAZIJBSA-N 436.545 3.515 0 1 IHAF CC1=CC=CC=CC[C@H](C)NC(=O)C=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C=CC=C1 2356718373 UGEFTPDLHPVPKD-SSUZURRFSA-N 439.596 3.988 0 1 IHAF CC[C@@H](O)CNC(=O)c1c(C(C)(C)C)noc1-c1cc(Br)ccc1OC 775731 UYNZJMZAFMHTTJ-GFCCVEGCSA-N 425.323 3.911 0 1 IHAF CNC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2486599 XYWLOIWBKSGARP-NRFANRHFSA-N 439.556 3.897 0 1 IHAF CC(C)=CCc1c(O)c(C[C@H](O)C(C)(C)O)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 14780830 HSPZURODGUDKAX-PMACEKPBSA-N 442.508 3.693 0 1 IHAF biogenic CNc1nccc(-c2ccc(C(=O)N[C@@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1 16052680 HHOVRZGUSBMKKU-CYBMUJFWSA-N 436.368 3.853 0 1 IHAF c1ccc(CCCCNc2ncnc3nc(-c4ccc(N5CCOCC5)nc4)cnc23)cc1 28365588 LZVMJHTXRFPRLU-UHFFFAOYSA-N 441.539 3.753 0 1 IHAF CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(F)nn1-c1ncccc1Cl 29058783 RJYNUYVYDQFVAH-UHFFFAOYSA-N 442.665 3.979 0 1 IHAF O=C(C(=O)N1CCN(c2ccncc2)CC1)c1cn(Cc2ccc(F)cc2)c2ccccc12 33971135 BOLLAZLXDHZDNX-UHFFFAOYSA-N 442.494 3.755 0 1 IHAF C[C@H]1CC[C@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 36381654 OXIXSNXQOJMFHN-AEMJNJESSA-N 443.385 3.994 0 1 IHAF CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 40380609 VOZHMAYHYHEWBW-KMFPCEIDSA-N 444.568 3.784 0 1 IHAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OC[C@@H]1CCCN1C 82082748 LJGSBVHLAUTJHV-UNMCSNQZSA-N 435.524 3.887 0 1 IHAF CCCC[C@@H](CC)CNc1nc(N2CCC[C@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 82136502 HTTWSGHTDRBCJS-SJORKVTESA-N 443.592 3.977 0 1 IHAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(CC6CC6)nc5)n4)CCC3)cn2)cn1 96175412 WZFWOMJLQYAKJM-UHFFFAOYSA-N 425.496 3.988 0 1 IHAF COc1cc2nc(Sc3ncccc3C(=O)O)n(-c3ccccc3)c(=O)c2cc1OC 96258065 WCUKZLIYKWSVTR-UHFFFAOYSA-N 435.461 3.647 0 1 IHAF CCc1ccc(-n2c(SCc3cc(=O)n4c(C)cccc4n3)nc3nncc-3c2O)cc1 103976794 ZLRZTDNHOPLQNB-UHFFFAOYSA-N 444.520 3.644 0 1 IHAF [C-]#[N+]c1c(F)ccc2c1CC[C@@H]2CN1CCN(C[C@H](O)c2ccc3c(c2C)COC3=O)CC1 145664662 RVDCSPMPHIFLNZ-OSPHWJPCSA-N 449.526 3.736 0 1 IHAF Cc1ccc(CN2CSC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 169345807 WIAGWFFOBQRKIH-PMACEKPBSA-N 433.618 3.633 0 1 IHAF CN1CCN(c2ccc(-c3ccc4c5[nH]ncc5c(=O)n(CC(F)(F)F)c4c3)cc2)CC1 204976419 JPNNMTISMNWCJD-UHFFFAOYSA-N 441.457 3.859 0 1 IHAF CCNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 225179259 BDJDCLMLFCJMLY-JTQLQIEISA-N 425.539 3.579 0 1 IHAF C[C@H]1CC[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)OC1=O 255242009 NABBJVJIYSVUML-NYJFWBSNSA-N 448.644 3.926 0 1 IHAF COc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1F 299838744 QYAKYFKQMXGRLE-XMMPIXPASA-N 438.405 3.925 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](c3ccco3)Cc3nc(N)ncc32)N1 587745016 IYGRNCCXUSRDMU-FTFVXWMISA-N 443.320 4.061 0 1 IHAF CCOCCN1C(=O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768031 KCQQNNQIAOICHL-ZSEKCTLFSA-N 433.321 3.749 0 1 IHAF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(N3CCNC3=O)cc2)N1 963189675 MWQUESFHXWVIER-PBHICJAKSA-N 439.821 3.577 0 1 IHAF COc1cccc([C@H]2Oc3c(ccc(OC)c3OC)[C@]3(NCCc4ccc(O)cc43)C2=O)c1 963339965 DCJYBXJOPXDUEH-ATIYNZHBSA-N 447.487 3.510 0 1 IHAF CC(C)(CO)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc(Br)ccc1F 767274 ITRJHEYAXQSCGI-MJGOQNOKSA-N 449.320 3.815 0 1 IHAF CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)c(C)cc2n1Cc1ccccc1 13446190 RTOHXYAECMTFOB-UHFFFAOYSA-N 444.468 3.535 0 1 IHAF N=C(N)c1cccc(O[C@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1 26377574 ASNZDVQVMZCLKA-QHCPKHFHSA-N 442.519 3.965 0 1 IHAF C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1 27204198 QQCQTZMFSIPMBC-MRXNPFEDSA-N 431.496 3.762 0 1 IHAF CC(C)(C)NC(=O)CN(CCNc1ccnc2cc(Cl)ccc12)C(=O)c1ccncc1 28367548 NUSOLOURWLQGOX-UHFFFAOYSA-N 439.947 3.752 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(C(=O)N2CCCCc3ccccc32)cc1C 40865653 YFBRQSWKVGWEKQ-QHCPKHFHSA-N 449.551 3.825 0 1 IHAF O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cn3)s2)C[C@@H]1c1ccccc1 48998308 NNOZBVKNPNHPKF-KUHUBIRLSA-N 434.926 3.753 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccccc2)CC1 64548401 MACHMAGZCIEHAE-UHFFFAOYSA-N 443.447 3.560 0 1 IHAF O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c3ccccc3n12 73294564 MVKZSBQFBOMMRN-UHFFFAOYSA-N 429.307 3.841 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4S(=O)(=O)c3cccc(C)c3)cc2)cc1 100101723 IKMOKKKSKBOEAK-LNWKWYTESA-N 434.561 3.799 0 1 IHAF OC1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1 147349574 LHWYLUXBRGSQTB-UHFFFAOYSA-N 425.496 3.977 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 169346933 ZPUMGYOKBMEWHV-IMWIBFENSA-N 447.560 3.806 0 1 IHAF COC1CCC2(CC1)Cc1ccc(OCC3CCC3)cc1[C@@]21N=C(N)N(C(C)C)C1=O 169700421 QDCFAECEEQJIMP-GATLKJJBSA-N 425.573 3.758 0 1 IHAF CCS(=O)(=O)N[C@@H]1CCCc2c(-c3cc(Cl)c4c(c3)CCC(=O)N4C)cncc21 205022598 HSGKLAIGXVMJHK-LJQANCHMSA-N 433.961 3.628 0 1 IHAF Cc1cc(Nc2nccc(-c3cn(C)cn3)n2)cc2cc(C(=O)NCc3cccnc3)[nH]c12 222327311 ZKGHKFWGAPPWGC-UHFFFAOYSA-N 438.495 3.735 0 1 IHAF NC(=O)/C=C\c1ccc(NC(=O)/C=C2\C[C@@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 377521728 HVJBIJGJCDCLAM-WCOAUKDSSA-N 446.290 3.783 0 1 IHAF N=c1[nH]c2nc(Cc3csc(-c4ccc(Br)s4)n3)nc-2c(Cl)[nH]1 587017693 PGWQGRICOWDFNQ-UHFFFAOYSA-N 427.740 3.909 0 1 IHAF Cc1ccc(S(N)(=O)=O)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369132 COIQEPWYTGICOQ-FYYLOGMGSA-N 441.480 3.761 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587707827 XGJGOMOGIRHUST-MLCYQJTMSA-N 427.701 3.978 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2)(C(O)O)N1 587711138 GFFOTMHFDBNRCG-VVVCHXIZSA-N 434.227 3.696 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5cc(F)cc(F)c5)CC4)cn3)nccc12 653730413 BUTZNIHTVCLMKG-UHFFFAOYSA-N 436.466 3.616 0 1 IHAF COC[C@@H](NC(=O)Nc1cc2[nH]nc(OC3CCC(OC)CC3)c2cn1)c1ccccc1 1772630372 WGYLNGHTVPRXSS-LBXVMSDZSA-N 439.516 3.804 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1 1772643071 ZPWKYAPCEXHFKK-IYBDPMFKSA-N 448.914 3.579 0 1 IHAF CC(=O)N1CCCn2c1nc(C)c2-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 1857575233 QHDSLCOANJPNLJ-UHFFFAOYSA-N 434.521 3.807 0 1 IHAF CC[C@@H](C)[C@@H](NC)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 2356785105 RLUNJAZGVBZWOS-QLJPJBMISA-N 445.199 3.986 0 1 IHAF COc1ccc([C@@H](CC(=O)N2CCCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 13661442 YWTDRWBDTLCIRW-LJQANCHMSA-N 437.492 3.963 0 3 IHAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2Cl)noc1-c1c(F)cccc1Cl 776967 URTGOJVCLCOQMJ-SNVBAGLBSA-N 425.243 3.538 0 1 IHAF O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2)c1ccccc1Br 9413493 FSXLITIHVZOPPW-AREMUKBSSA-N 434.290 3.789 0 1 IHAF Cc1cc(NC(=O)c2cc(-c3ccccc3F)no2)nn1CC(=O)N1CCCC[C@@H]1C 9432323 GBCPJFYSFGTIQP-AWEZNQCLSA-N 425.464 3.639 0 1 IHAF CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 27298856 FRSLCFUAVZLPDI-WDLVBOKISA-N 434.573 3.556 0 1 IHAF O=C1COc2ccc(OC[C@H]3CCCN(CCOc4cccc5ncccc45)C3)cc2N1 28346470 GSVHGSRBVFHNTM-SFHVURJKSA-N 433.508 3.736 0 1 IHAF NC(=O)Cc1cccc(COc2cccc(-c3nc(C4CCC4)n4ccnc(N)c34)c2)c1 28885574 MGQCHISHULEWBO-UHFFFAOYSA-N 427.508 3.853 0 1 IHAF O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=NCCCN2)cc1 40893434 FPGLKGGBGLNGJL-UHFFFAOYSA-N 433.899 3.980 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4cccnc4c3)nc(N3C[C@H]4C(N)[C@@H]4C3)c2c1Cl 103092120 IZEVUZCGZCTIOX-VXGBXAGGSA-N 437.960 3.661 0 1 IHAF COc1ccc(OC)c(-c2cc(-c3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2)c1 103289500 GKKOHFNFILFMOY-UHFFFAOYSA-N 435.505 3.871 0 1 IHAF NC1=NS(=O)(=O)N(Cc2ccccc2)c2nc(C3CCCCC3)n(Cc3ccccc3)c21 114095721 AMRBTCQIXZXEGO-UHFFFAOYSA-N 449.580 3.949 0 1 IHAF C[C@H](Oc1cc(C(=O)N[C@@H](c2noc(N)n2)C(C)(C)C)ncc1C1CC1)C(F)(F)F 146359710 SPCIZGDSHYOPNO-XPTSAGLGSA-N 427.427 3.771 0 1 IHAF O=C(c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169344093 VIHWKPLDJKOFHT-ITNLRHSPSA-N 447.506 3.659 0 1 IHAF Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314 473081711 CWNOJCWGIAESTH-LMDOGRNLSA-N 442.437 3.725 0 1 IHAF CC[C@@H](c1nc2c(Br)ccnc2[nH]1)n1cc(I)c(C)n1 587186139 SFZPKMCMRBZAHA-JTQLQIEISA-N 446.090 3.829 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1cc(Br)c(O)nc1/C=C\N(C)C)[C@@H](C2)C3=O 587411499 CRDAEFQQRQFUAP-MLYFVTAXSA-N 445.313 3.753 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(C(=O)OCC)CC3)o1)CC2=O 587474263 FVZMLWGCRVUQQO-FQEVSTJZSA-N 428.485 3.923 0 1 IHAF CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3Cc4cc5c(O)nc(O)nc5nc4[C@@]3(C)CC[C@@H]21 587560741 FKXIPFMZHYKBIJ-NOEFBULQSA-N 431.492 3.931 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587607130 KQQDFCRGAYKJNY-NZQKXSOJSA-N 440.473 3.515 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c(Cl)c2)(C(O)O)N1 587692462 HGDPOHFTFIHWHA-CQLKUDPESA-N 435.120 3.984 0 1 IHAF COc1cc2nc(/C=C\c3ccncc3)c(=O)n(CC(=O)Nc3ccccc3)c2cc1OC 653726555 SJVPAHGYRJGGGW-HJWRWDBZSA-N 442.475 3.618 0 1 IHAF CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccc1F 653871739 UWKPCCXPIUTYOC-UHFFFAOYSA-N 442.560 3.776 0 1 IHAF CC(C)N1C(=O)[C@@]2(N[C@H]1N)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1 1772599034 CTBSEAHWTULEBP-IAPPQJPRSA-N 445.607 3.875 0 1 IHAF COc1ccc(-c2cncc3nc(O)n(Cc4cc(OC)c(OC)c(OC)c4)c23)cc1O 1857581293 GEXPFDCFSDLTMU-UHFFFAOYSA-N 437.452 3.592 0 1 IHAF Cn1cc(/C=C2\C[C@](CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)c2ccccc21 1857632504 XBKUBIGECMBITH-MVLVPLOLSA-N 425.868 3.750 0 1 IHAF Fc1cc(F)cc(N=c2[nH]c(-c3nc(F)ccc3F)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)c1 1857764736 NODRFDKTDCPLDT-LLVKDONJSA-N 440.351 3.677 0 1 IHAF COc1ccc2nc(N3CCC[C@@H](C(=O)NCCCN4CCC(C)CC4)C3)sc2c1 4757509 YIVOGEBMGPMZKI-GOSISDBHSA-N 430.618 3.760 0 1 IHAF Cc1ccc(Cn2c(C)c(-c3ccccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)o1 26378558 KIKWDWBNQMJUNT-QFIPXVFZSA-N 433.483 3.774 0 1 IHAF O=C(c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1F)N1CCCC1 59112835 PSOYZSZZNCJMRX-UHFFFAOYSA-N 435.543 3.823 0 1 IHAF Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3Cl)c2n(C)c1=O 64274562 ALYPQXYSZZYLHH-UHFFFAOYSA-N 445.910 3.912 0 1 IHAF c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1 66103557 XUAUAOWPEHFUBI-UHFFFAOYSA-N 431.408 3.945 0 1 IHAF O=C(Nc1c(F)cccc1F)c1cn(Cc2c(F)cccc2F)c2ccc(O)nc2c1=O 73196230 RWQXQRRRENGJOD-UHFFFAOYSA-N 443.356 3.959 0 1 IHAF CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(C)cccc3F)n21 82157006 RMEGGUOYWTWDTL-UHFFFAOYSA-N 445.498 3.893 0 1 IHAF Cn1c2c(c3cc(S(=O)(=O)c4ccc5[nH]ccc5c4)ccc31)[C@H]1CC[C@@H](C2)N1CCO 96175300 AGWMWURSZACDEW-KSFYIVLOSA-N 435.549 3.546 0 1 IHAF O=C(Nc1cccc(NC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)n1)C1C[C@@H]2CCC[C@@H](C1)C2=O 101195102 HDSOXZZWAPFKMC-QAETUUGQSA-N 437.540 3.749 0 1 IHAF Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C[C@H]2CCNC2)c1O 115474756 YQTOITXLXNUIOQ-LBPRGKRZSA-N 441.912 3.520 0 1 IHAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(=O)O)cn2)c1 169311656 ANEFAFGITMCBAK-UHFFFAOYSA-N 445.884 3.511 0 1 IHAF CC1(C(=O)N2CCc3c(c(-c4cccc(C#N)c4)nn3Cc3ccc(F)cc3F)C2)COC1 204900500 ABICHBQXPDBCBA-UHFFFAOYSA-N 448.473 3.669 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@](C)(O)CO2 256421903 ILVZNZHXRYGRGV-BGBNCHKWSA-N 448.644 3.880 0 1 IHAF endogenous,in-man Cc1cccc2c1CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)[C@@H]2CN1Cc2ccccc2C1=O 299867793 YTUXAQFRBNUADX-RBZQAINGSA-N 446.547 3.968 0 1 IHAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587016762 BVJDTDLCNPPYNT-UHFFFAOYSA-N 426.523 3.539 0 1 IHAF Cc1cc(-c2nc3cc4c(cc3[nH]2)OCCCO4)ccc1NS(=O)(=O)C(F)(F)F 587124061 IBRLLOPYLLPQQH-UHFFFAOYSA-N 427.404 3.961 0 1 IHAF Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2c(C(=O)O)cnn12 587344052 FICRFUCSIBQKGQ-YKSBVNFPSA-N 447.422 3.855 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(F)c(-c4noc(Cn5ccnc5C)n4)c1)[C@@H](C2)C3=O 587423362 IKFFCYXTZXBNOJ-SBUREZEXSA-N 446.438 3.926 0 1 IHAF CCn1cc(Cl)c([C@@]2(CC(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587552871 SWDRSJIGXSSKKQ-GCJKJVERSA-N 442.855 3.682 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COCCN(C(=O)OC(C)(C)C)C2)N1 587766301 MZXJEJLOLUUWEC-BUXKBTBVSA-N 429.330 3.585 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc3c2N(S(C)(=O)=O)CC3)N1 587840888 NYAZQAAVKRECDF-VOJFVSQTSA-N 439.350 3.534 0 1 IHAF CCOC(=O)COc1cc([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)ccc1OC 962632193 OWLGRXLGRCQFKH-WNSKOXEYSA-N 429.513 3.620 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@](CCC3OCCCO3)(c3cc(F)ccc3F)c3cccc1c32 963028829 PEWKULQQNFYELW-OYLFLEFRSA-N 428.479 3.805 0 1 IHAF COc1ccc2c(c1)C[C@@]1(CO2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184522 PKLRLZCRCRTVNM-KUHUBIRLSA-N 427.806 3.797 0 1 IHAF Cc1c(O)ccc2c1[C@H](c1c(C(F)(F)F)nn(C)c1Oc1ccccc1)N[C@H](C(=O)O)C2 963525243 LTMRPMUCYYBIOZ-KBXCAEBGSA-N 447.413 3.934 0 1 IHAF Cc1c(O)ccc2c1[C@@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1ccccc1F)N[C@H](C(=O)O)C2 963558015 ZHRNFFMNLMBTDM-FHSYTFFZSA-N 427.472 3.573 0 1 IHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(Cn1cncn1)C1CC1 963854247 MVZRKCVMIMSOCI-WZONZLPQSA-N 426.517 3.529 0 1 IHAF CC(C)Oc1cc(-n2c(=O)nc(O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1 1857571395 PBVOOPRLAZWVOD-UHFFFAOYSA-N 431.448 3.669 0 1 IHAF CC(C)=CCC/C(C)=C/C(=O)OCC1=C2C(=C[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 1857743452 HNEGIAHZLMYTNL-HIRKOQPISA-N 446.540 3.618 0 1 IHAF C[C@@H]1C[C@@H](C)CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 4048751 CBIWIMYRJNBRCJ-QZTJIDSGSA-N 449.555 3.659 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4295006 QGHYQVHIJCBIFB-BHIFYINESA-N 429.561 3.884 0 1 IHAF CCOC(=O)C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c(-c2cc(OC)cc(=O)o2)c1C 13328358 PUBJMIWKWWBQTL-QGZVFWFLSA-N 440.448 3.826 0 1 IHAF biogenic NC(=O)c1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 13586563 CUNIRIUQESLLLU-XMMPIXPASA-N 448.611 3.662 0 1 IHAF COc1cc(C(=O)O[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C)C(C)=O)cc(OC)c1OC 14824194 YCTJYKCWSVOSFW-YUNKPMOVSA-N 446.452 3.573 0 1 IHAF biogenic CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(C)c1 26664358 WGUUXNKDQWKRFB-QGZVFWFLSA-N 429.325 3.807 0 1 IHAF NC1=NC2(CCCCC2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1 27306454 JDLVAUKOIFUHBR-UHFFFAOYSA-N 434.755 3.953 0 1 IHAF O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2 28568851 UEIWSFUOMHYAMK-IBGZPJMESA-N 448.523 3.734 0 1 IHAF COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@H]2SCCC(=O)O 38147687 VUSBYVLPNZQPMU-QFIPXVFZSA-N 442.468 3.951 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)C(=O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 44404790 BTSHHJQHTVNSLW-SLEDWXMVSA-N 446.628 3.944 0 1 IHAF NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)C34CC5CC(CC(C5)C3)C4)c(Cl)c2)c1N 58650460 ZMDBSNUBNGMIIM-UHFFFAOYSA-N 448.354 3.713 0 1 IHAF CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1 62225088 UOQMGXSTRBOUDI-VWLOTQADSA-N 446.599 3.770 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccc(F)cc1)[C@@H]1CCCC[C@H]1N2 82205796 OFOBLXIRPPNFLD-QZTJIDSGSA-N 426.517 3.780 0 1 IHAF O=S(=O)(c1ccccc1F)N1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(F)c2)cc1 100106773 FKAJKUUYYZVJLY-IUTQVRIDSA-N 426.488 3.760 0 1 IHAF COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccnc2)c1 118593487 TUZJDHVOSPNFRE-UHFFFAOYSA-N 437.481 3.586 0 1 IHAF CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@@H](N)CC2 143001579 SNGRJBVCJVBQSD-UNMCSNQZSA-N 437.005 3.648 0 1 IHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-c4ccco4)nc3n2)cc1CO 143845282 WASQHPSQSBFITI-HNNXBMFYSA-N 432.480 3.678 0 1 IHAF O=C(Nc1ccn(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c(=O)c1)c1cscn1 219343563 NFSZBJLXSQDMMY-UHFFFAOYSA-N 445.426 3.810 0 1 IHAF COc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(Cl)c1 226075534 WAIBHJIYHTXPHM-IOHHAYIISA-N 439.274 3.548 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4c5ccccc5C[C@H]4N(C)C)ncc23)ccn1 261114335 INNCEEWCCXYWLR-NFBKMPQASA-N 427.512 3.677 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@@H]3CSCN3C(=O)c3ccc(OCC)cc3)[nH]c2c1 587040142 KTBPPMXDIMIVJN-FQEVSTJZSA-N 439.537 3.955 0 1 IHAF COC(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154421 NCWPNCNKDZIDAE-UHFFFAOYSA-N 425.441 3.956 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(I)ccnc1Cl)[C@@H](C2)C3=O 587429706 WKJHIVUVXFQANX-VFZGTOFNSA-N 427.625 3.837 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587732440 NDSFXURJQJCFAH-PRWKNARSSA-N 448.267 3.931 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@@H]2CN1)N[C@H](C)Cc1ccc(F)c(Br)c13 587796570 POLMDEVFRCZLFM-WCDKZRGXSA-N 439.369 3.659 0 1 IHAF Cc1cccc2c1[C@]1(C=C(C(=O)O)OC1(C)C)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853774 IGIDHDRCQULAPH-CMJOXMDJSA-N 431.485 3.604 0 1 IHAF O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccnc3ccccc23)C1 1772631221 OUOJQVWBENPULA-NRFANRHFSA-N 435.434 3.744 0 1 IHAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C[C@H]2C)cnn1-c1nc(O)c2sccc2n1 1857618168 OPGKMOIMGLFBHX-KOLCDFICSA-N 425.436 3.694 0 1 IHAF CS(=O)(=O)c1ccc([C@@H]2C(c3ccccc3)=NO[C@@]23COc2ccccc2C3=O)cc1 1857633425 GYZJUILUWRJEPQ-QPPBQGQZSA-N 433.485 3.622 0 1 IHAF O=S(=O)(c1ccc2c(c1)c(Nc1ccc(F)cc1)nn2C1CCC1)N1CCC(O)CC1 1911572485 UNGFQBIYSMFLBL-UHFFFAOYSA-N 444.532 3.789 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61928127 HXOTUOYWYLESHY-HXUWFJFHSA-N 425.510 3.521 0 3 IHAF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N23)cc1OC 15953741 GELZNRNXZQLXCV-NLFFAJNJSA-N 447.535 3.526 0 1 IHAF biogenic CCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349176 HRQSTGRXKCNECA-UHFFFAOYSA-N 425.558 3.736 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4ccc(O)cc4oc3=O)cc2)cc1 49050848 AKALUEITJGCFEJ-UHFFFAOYSA-N 435.457 3.839 0 1 IHAF O=C(/C=C\c1ccc(O)cc1)Oc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O 59586720 OBSPVONVWCVMCK-KMKOMSMNSA-N 432.384 3.901 0 1 IHAF biogenic,in-vitro CC(=O)c1ccncc1-c1cc(C)cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1 66098835 VJYSXERSWZDZAS-UHFFFAOYSA-N 446.898 3.819 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCC[C@@H](O)C1 72177330 KHPINRRVXGWDQG-NJDAHSKKSA-N 449.378 3.683 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(Cc5ccccc5)C[C@@H]34)cc2)cc1 95795264 XSDFHOHDMKHWQT-WEWMWRJBSA-N 428.532 3.533 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CC1 148550490 DIHDOEPIEZJBQM-CQSZACIVSA-N 426.460 3.512 0 1 IHAF CCC(CC)O[C@@H]1C=C([P@@](=O)(O)OCCCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O 169344626 GYZOWTMQIKRUKH-BHDDXSALSA-N 438.505 3.515 0 1 IHAF COc1nc(-c2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2F)cnc1N 224810892 DKBRLCBOZCUJNN-UHFFFAOYSA-N 430.505 3.617 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C)c(Cl)cc3[nH]2)C(C)C)cc1 586932820 JFFVNFURLVUGDT-FQEVSTJZSA-N 448.976 3.836 0 1 IHAF O=S(=O)(Cc1nc2cc(C(F)(F)F)cnc2[nH]1)Nc1ccc(N2CCCCC2)cc1 586951250 SBFLYFWIHHZSMC-UHFFFAOYSA-N 439.463 3.909 0 1 IHAF CN(C)CCOc1ccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587002815 HGNTVPSMCPUHJB-ZDUSSCGKSA-N 444.329 3.901 0 1 IHAF COCCN1C(=O)CC[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@H]1c1ccccc1Cl 587063235 QHEUNAJKYGUQCP-RNODOKPDSA-N 439.903 3.892 0 1 IHAF COC(=O)Cc1ccc2c(c1)[C@]1(Oc3cc(OC)cc4c3C(=O)[C@H]1C4)c1ccccc1OC2 587452063 ISTPQZOLRXZIPO-JIPXPUAJSA-N 442.467 3.994 0 1 IHAF O=C(O)CCNC(=O)CC[C@@]1(c2cccs2)CC(=O)c2ccc3c(c2O1)CCCC3 587529717 BHPYLJKDJUGMQH-QHCPKHFHSA-N 427.522 3.859 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(C(=O)O)c1cnn(-c2ccccc2)c1 587580908 JTLYVPWVIICLOY-HYBUGGRVSA-N 428.400 3.520 0 1 IHAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591095 UOHCEXNZYUYXDK-HOYKHHGWSA-N 428.400 3.719 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587757201 OAUYBIPEKCVUPC-BIBXISHDSA-N 438.341 3.977 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H]2C[C@]3(CC[C@H]2CN1)N[C@H](C)Cc1ccc(F)c(Br)c13 587796568 POLMDEVFRCZLFM-RLBVBEHBSA-N 439.369 3.659 0 1 IHAF O=S(=O)(c1cccc(-c2ccc3nccc(-c4ccncc4)c3n2)c1)N1CCC(O)CC1 1857637481 QOEHWMOVFDHYCN-UHFFFAOYSA-N 446.532 3.504 0 1 IHAF CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N1CCN(C(=O)OC(C)(C)C)CC1 95600494 IIJFAZQOOOBKCZ-FQEVSTJZSA-N 440.548 3.862 0 3 IHAF O=C(Nc1ccc2c(c1)OCO2)c1cnc(N2CCN(Cc3ccc(Cl)cc3)C2=O)o1 205219090 OFNUEXXVYQSNMY-UHFFFAOYSA-N 440.843 3.751 0 3 IHAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4055671 NLGDYWOVMANABD-YSNWRPKNSA-N 428.916 3.860 0 1 IHAF CC(=O)O[C@@H]1CCN(C(=O)c2ccccc2)C[C@H]1CC1(c2cc3ccccc3[nH]2)OCCO1 5848394 ROTFTJCCHAVTKC-FYYLOGMGSA-N 448.519 3.852 0 1 IHAF C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 32731782 RVEDZZUDBQELOL-DAYGRLMNSA-N 441.494 3.943 0 1 IHAF Cc1cccc(Cl)c1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1 72177315 WPQHBQYECSLBSP-NZSAHSFTSA-N 438.915 3.685 0 1 IHAF CSCC[C@@H](Nc1nc(-c2cccc(NC(C)=O)c2)cs1)C(=O)NC[C@@H]1CCCO1 82195127 IRUFMAKPVSBHAR-ZWKOTPCHSA-N 448.614 3.597 0 1 IHAF O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4C[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 95626336 JDKQOFWWKCLDDD-USXIJHARSA-N 432.499 3.810 0 1 IHAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)N5CCCC5)nc4C3)ncc2Cl)c(C)c1 146461724 CMDQQXBOCJAGIK-UHFFFAOYSA-N 436.947 3.867 0 1 IHAF CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5c(c4)CCN5C(C)=O)ccc1c23 169306595 ZEYXKTVEVPBQEM-UHFFFAOYSA-N 435.505 3.530 0 1 IHAF CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cnn(C)c4)cc3)C2)ccn1 169709393 RPGYWGAPILTLSC-FDDCHVKYSA-N 449.555 3.751 0 1 IHAF COC(=O)C[C@H]1c2c(ccc3c2C(=O)C(=O)N3C)-c2ccccc2N1C(=O)c1ccccc1 299860934 JZNMGJJLKMJXRE-FQEVSTJZSA-N 440.455 3.777 0 1 IHAF O=S(=O)(NCc1nc2c(Cl)c(Cl)cnc2[nH]1)c1ccc(Br)s1 586942648 OBWIADZENPSPPP-UHFFFAOYSA-N 442.147 3.567 0 1 IHAF CCOC(=O)C1CCN(C(=O)Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)CC1 587105156 QOYIRJYMMKHBIX-UHFFFAOYSA-N 428.488 3.790 0 1 IHAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2cc3c(cc2[nH]1)OCO3 587108459 MZSMPXNEUNQOER-CQSZACIVSA-N 439.415 3.836 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1OCCN1CCOCC1 587584817 BDNNZKCUTBVGMN-OZXSUGGESA-N 447.487 3.806 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](Cn2cccnc2=O)(c2ccccc2)N1 587776659 XSVOHSCAASALIM-SPLOXXLWSA-N 428.305 3.623 0 1 IHAF O=C1NC2=C([C@H](c3ccccc3Cl)N1)[C@@]1(CCC2)N[C@H](C(=O)O)Cc2cccc(F)c21 962924487 SIXSKELSBAMDED-NYDSKATKSA-N 441.890 3.765 0 1 IHAF CCc1ccc2c(c1)[C@@]1(N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2C 963193318 JLARWIZWVVMVGY-OXQOHEQNSA-N 438.833 3.740 0 1 IHAF Nc1ncc(-c2ccncc2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772628520 CWJSKMKBLVAHGN-HSZRJFAPSA-N 428.467 3.995 0 1 IHAF O=C([C@@H]1CCCN(c2ccc3nc(-c4cnn(-c5ccccc5)c4)[nH]c3n2)C1)N1CCCC1 1772654981 RUZQAFJKBDRWIM-GOSISDBHSA-N 441.539 3.649 0 1 IHAF O=C1Nc2ccccc2[C@@]12CCN(CCN1CCC(Oc3ccc(Cl)cc3)CC1)C2 1857640420 YRWDPUXXVQWYCW-DEOSSOPVSA-N 425.960 3.779 0 1 IHAF O=C(N[C@H]1CCCC[C@@H]1O)[C@@H]1CN(Cc2ccc(-n3cccc3)cc2)c2ccccc2O1 1857752476 KAJCCTGRDKNSOB-RSEQLOHWSA-N 431.536 3.665 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](CC(F)(F)F)C2 1857770450 GMUNDMUBHVAUNR-ZDUSSCGKSA-N 441.402 3.687 0 1 IHAF COc1ccc(C(=O)N2C[C@@H](F)[C@H](OCc3nc4ccc(C(F)(F)F)cc4[nH]3)C2)cc1 2356299329 GKUOFARHISUUCP-CRAIPNDOSA-N 437.393 3.970 0 1 IHAF COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 13615767 YTYKSGGXHYXALY-CIAFOILYSA-N 445.475 3.711 0 3 IHAF Cc1ccc(OCc2cc(C(=O)N3CCc4[nH]cnc4[C@@H]3c3ccccn3)no2)cc1C 15934805 BQYAZHRCYVSRLP-QHCPKHFHSA-N 429.480 3.776 0 3 IHAF CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@@H]2C1 3841285 LRDPQHXVOTYUAX-CVDCTZTESA-N 449.551 3.840 0 1 IHAF biogenic C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 42851350 FYRLHXNMINIDCB-FJQPKSSRSA-N 448.644 3.735 0 1 IHAF Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C 72105367 VLJJUAAYWAAFPF-UHFFFAOYSA-N 425.621 3.715 0 1 IHAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCC1CCCCC1 82081997 ZDFXLFDPLAQSNC-FQEVSTJZSA-N 427.501 3.521 0 1 IHAF O=S(=O)(N[C@@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 95576734 GTWOHZJMQWACQH-OAQYLSRUSA-N 440.540 3.924 0 1 IHAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C(F)F)o1 101129575 DTKBCDNYQAWTDG-NSHDSACASA-N 433.411 3.527 0 1 IHAF O=C(N[C@@H]1CCc2ccccc21)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 104634833 XWXKEHSYOPYTCM-YMPZKCBVSA-N 430.504 3.883 0 1 IHAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNc1ccc2[nH]ccc2c1 139751573 YXEHEZFUCXYSBF-FTJYFCJYSA-N 426.605 3.736 0 1 IHAF COc1cc(OC)cc(-n2nc(C(=O)Nc3c(F)cccc3F)c3ccccc3c2=O)c1 166732530 IBLOTHIVKVMUOO-UHFFFAOYSA-N 437.402 3.933 0 1 IHAF CC1(COc2cc(F)c(C(=O)NS(=O)(=O)N3CC(F)C3)cc2C2CC2)CCCCC1 225208678 QVTSDUSMQAQSAZ-UHFFFAOYSA-N 442.528 3.681 0 1 IHAF CCOC(=O)c1nc(NC(=O)c2ccc(C)cc2)nc2nn(CCc3ccccc3)cc12 299864303 MBWUIIRHOAOLNU-UHFFFAOYSA-N 429.480 3.806 0 1 IHAF O=C(O)/C=C/c1ccccc1-c1nc2c(I)cnc(Cl)c2[nH]1 586881286 VOTWQYVOSYJYSM-AATRIKPKSA-N 425.613 3.981 0 1 IHAF COC(=O)c1cc(Br)c2[nH]c(Cn3nc(C)c(Br)c3C)nc2c1 586979149 RFSVKDQSDXATAA-UHFFFAOYSA-N 442.111 3.736 0 1 IHAF O=C1COc2cc3nc(-c4ccc(C(F)(F)F)nc4OCC(F)(F)F)[nH]c3cc2N1 587091147 FTRCPDMRSRDCRN-UHFFFAOYSA-N 432.280 3.916 0 1 IHAF CCS(=O)(=O)c1ccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2c1 587144604 ONFMIAWJUHWJLX-CQSZACIVSA-N 426.311 3.501 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4cc(-n5cccn5)ncn4)cc1)[C@@H](C2)C3=O 587433229 WQFQYIXLFSJQEC-UUOWRZLLSA-N 426.432 3.952 0 1 IHAF C[C@@]1(c2ccc3[nH]cc(C(=O)O)c(=O)c3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587454 NXJSAWYWURGDEF-CPJSRVTESA-N 443.411 3.809 0 1 IHAF Cc1nn2c(=O)c3ccccc3[nH]c2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587589880 YHWORXXAZWMJLU-NZQKXSOJSA-N 439.427 3.893 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(F)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587731460 LYKBOUBGJSBPBP-YBTHPKLGSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778612 NJGQWOFGJYSVAG-UZJPJQLHSA-N 445.288 3.926 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C(=O)O)=CN1CCc3cccc2c31 587796019 ZGNOFRIUIBSJHV-MQJDWESPSA-N 429.289 3.711 0 1 IHAF COC(=O)C[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587833029 DTNZLHZUIVRYQS-PRWKNARSSA-N 436.277 3.658 0 1 IHAF Cc1cc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c(C)n1CCCN(C)C 962647173 UXKGOMXMXLUEEC-OZXSUGGESA-N 434.584 3.793 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](O)C[C@]2(C)C(C)=CCC[C@H]21 2356734944 LLGRHTFEBLFXIE-KKVQIPSKSA-N 436.589 3.950 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)c21 2459225 NFKHHWAMAARPIB-SWLSCSKDSA-N 429.380 3.605 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCC(C)(C)CO)c1 4154308 HIZYRBGQSNPBGQ-GGAORHGYSA-N 440.540 3.711 0 1 IHAF CCC(CC)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1 25199771 APLGISPYKZKKQD-APWZRJJASA-N 425.554 3.893 0 1 IHAF biogenic C[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5C)c4)nc3)ccc21 31560210 ONXAKRPVIUTRTN-UHFFFAOYSA-P 449.514 3.542 0 1 IHAF O=C(c1cccc(CN2CCN3c4ccccc4OC[C@@H]3C2)c1)N1CCc2ccccc21 36248158 DDOCOMAAXSLYLB-QHCPKHFHSA-N 425.532 3.973 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccc(OC)cc1 40873182 UWRCHTZWYSAPHF-PMACEKPBSA-N 435.549 3.647 0 1 IHAF O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCCN2CCOCC2)c1 43067973 ANODLIRPAIZPAR-UHFFFAOYSA-N 438.446 3.868 0 1 IHAF C[C@H]1CC[C@H]2N(C1)C[C@@H]1[C@H](CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H]31)[C@]2(C)O 70454037 IUKLSMSEHKDIIP-FWSIRKJPSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro COCCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cccc(C)c1 82145226 WPCDYVWRVARMFB-UHFFFAOYSA-N 434.540 3.882 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)Cc2cccnc2)[C@H](CO)N3C)cc1 95567369 NELNRVBWIKXZCX-BUALBWRZSA-N 443.547 3.700 0 1 IHAF CSc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2ccc(Cl)s2)C1 95576825 FFHGQHXJBFARGL-CYBMUJFWSA-N 433.020 3.555 0 1 IHAF CC(=O)Nc1cccc(Sc2cnc(N3CCN(C)CC3)nc2OCc2ccccc2)c1 103254943 SXCYNWXZUZUHKI-UHFFFAOYSA-N 449.580 3.917 0 1 IHAF C[C@@H]1CCC[C@@H](CNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)N1 163221926 XECAPDAVTJGFMJ-NEPJUHHUSA-N 428.373 3.829 0 1 IHAF Nc1nc2ccc(O[C@H]3CCOC3)nc2n1C[C@H](O)c1ccc(C(F)(F)F)cc1Cl 169351132 QAKLYMPRDNHSCY-NHYWBVRUSA-N 442.825 3.587 0 1 IHAF CCOc1cc([C@@H]2NC(=O)N=C(c3cccnc3)[C@H]2c2ccsc2)cc(C(=O)O)c1O 169702733 LBQQJPUROPEYKE-MJGOQNOKSA-N 437.477 3.983 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@H](N)c3ccc(Cl)cc3)c2)c2cncnc21 169707894 XZORSGOIBOSFAY-HXUWFJFHSA-N 448.914 3.930 0 1 IHAF CN(C)C(=O)c1cc([C@@H]2CCCN2c2ccccc2)c2oc(N3CCOCC3)cc(=O)c2c1 220899597 HLNKJARSTPLXJR-QFIPXVFZSA-N 447.535 3.673 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc4nc(O)[nH]c4cc3[nH]1)C(=O)OC2 586915399 LSTMTIBUGCPPHG-NYYWCZLTSA-N 448.479 3.959 0 1 IHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cnnc(O)c3[nH]2)cc1OC 587058271 SQCNDHZWTVRBLX-UHFFFAOYSA-N 425.832 3.648 0 1 IHAF COc1ccc(-c2nn3ccnc(O)c3c2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587436351 OFFSOJYMUWMFDR-MWTRTKDXSA-N 429.432 3.608 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CS(C)(=O)=O)cc2)N1 587849740 NJMWBJOPYUBZAJ-CWTRNNRKSA-N 426.351 3.931 0 1 IHAF COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](N3CCOCC3)C[C@H](c3ccccc3)N12 2356320207 NBBWHPWQXANBEL-HVVFZDMJSA-N 445.563 3.845 0 1 IHAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc5ccccc5n4)C[C@@H]3F)[nH]c2c1 2356538779 QDIIZZIBGAYTCZ-AVRDEDQJSA-N 434.471 3.637 0 1 IHAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(-c4cccnc4)nc3[C@H](C)[C@@H]2[C@H]1O 2356583280 PJHXIEPGWWRHRI-ROZCKSSLSA-N 443.613 3.657 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](OC(C)=O)C2=CO[C@H](OC(C)=O)[C@@H]3CC[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356671707 ILHBQKPGVIRPLA-TUVQZROLSA-N 432.513 3.672 0 1 IHAF CCN(CC)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nsnc23)c(C)c1 3665208 BFALPRBNGMGJNB-UHFFFAOYSA-N 432.571 3.648 0 3 IHAF COc1cccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CCCC4=O)ccc23)c1 9406512 OVWNZNSHZJREIS-UHFFFAOYSA-N 448.548 3.967 0 1 IHAF CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCc3ccccc3)ccc2N1C 13493069 CRPJNMJMYOTWPH-DHLKQENFSA-N 437.584 3.532 0 1 IHAF O=C(O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(Cl)cc21 13601239 DRWRXTVRANFWAQ-AWEZNQCLSA-N 440.652 3.983 0 1 IHAF CCOc1ccc(C[S@@](=O)c2ncccc2C(=O)Nc2ccncc2)c(OCC)c1 13605335 LCDCDWRGZJZPGF-PMERELPUSA-N 425.510 3.834 0 1 IHAF Cc1noc(NS(=O)(=O)c2ccsc2[C@@H](O)Cc2ccc3c(c2)OCO3)c1Cl 13815676 GGJUDPCTFYBUCN-NSHDSACASA-N 442.902 3.504 0 1 IHAF NC(=S)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951773 DIOLCKJIPOAFOB-UHFFFAOYSA-N 442.447 3.902 0 1 IHAF CCC[C@H](N[C@H]1CCc2ccccc2C1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 34661881 JEYWVZNITKXMAA-GOTSBHOMSA-N 437.632 3.968 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1Nc1cc(=O)n(C)c2c1cnn2-c1cc(F)ccc1F 43062637 BEKYHWSQCOKQNF-UHFFFAOYSA-N 449.461 3.947 0 1 IHAF Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)c1CN 58651156 OQFFZYFZRBISJN-UHFFFAOYSA-N 434.327 3.679 0 1 IHAF COc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C 66099621 KAKWGPAVBVJIAN-QGZVFWFLSA-N 448.878 3.676 0 1 IHAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3ccc(OC)c(OC)c3)cc21 72114182 FSDBDJGXTMOXML-QGZVFWFLSA-N 441.480 3.533 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1 84758882 XOCIVSKNARLKGI-NRFANRHFSA-N 439.556 3.827 0 1 IHAF CCCCSc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2 96934196 DAHMTGDNGNJMMI-UHFFFAOYSA-N 426.590 3.506 0 1 IHAF CCOC(=O)[C@@H](C#N)[C@@H](c1cc2cc(C)ccc2n2nnnc12)P(=O)(OCC)OCC 140076181 OWZNRUFUQSZFQM-FUHWJXTLSA-N 445.416 3.596 0 1 IHAF Brc1n[nH]c2ccc(-c3nc4cc(I)cnc4[nH]3)cc12 587006255 BTGXUKNOLJFTIS-UHFFFAOYSA-N 440.042 3.868 0 1 IHAF CN(C)CCOc1ccc2nc(Cc3csc(NC(=O)c4cccs4)n3)[nH]c2c1 587019812 QFZFHUOONZQXLW-UHFFFAOYSA-N 427.555 3.864 0 1 IHAF CCOC(=O)CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587346501 RRWYKQZGMHGDTC-QFIPXVFZSA-N 427.472 3.678 0 1 IHAF COC(=O)c1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n2c(C=O)cccc12 587585602 FCTXEELOHNTHBD-URXFXBBRSA-N 443.411 3.947 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587775163 RFRHXQBMEYGZFX-DRHCIJSISA-N 441.341 3.583 0 1 IHAF CCn1c(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)nc(=O)c2c(C)cc(C)nc21 587869885 QISFGNQUSNZSHO-UHFFFAOYSA-N 444.417 3.703 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1c(Br)cnc3c1OCCO3)N(C)[C@@H](C)C2 962570779 NPMMDIIOFVAIFK-GTNSWQLSSA-N 435.318 3.598 0 1 IHAF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)C(=O)Nc1c(Cl)ccc(Cl)c12 962626899 DLMHXGLSIGSHEW-SJKOYZFVSA-N 447.196 3.687 0 1 IHAF C[C@@]1(c2csc(N)n2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963448309 NVDQRLRXMVDWPK-GAJHUEQPSA-N 432.505 3.622 0 1 IHAF O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CC1)C3 1772627797 KGQCLTUHOICIST-UHFFFAOYSA-N 425.945 3.576 0 1 IHAF COC(=O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1 1857755802 AGYYEUYTMBCNEG-OAQYLSRUSA-N 449.894 3.727 0 1 IHAF COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@H](CNC(=O)Nc4ccccc4)O3)no2)cc1 2356494545 HGSVDJKWRFIRIK-FUDKSRODSA-N 437.496 3.623 0 1 IHAF CC(=O)O[C@H]1CCC(C)=C[C@@]2(O)OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C 2356551798 SLVRWGOOZQVBQU-UTSLEPAISA-N 432.513 3.514 0 1 IHAF CC(=O)O[C@@H]1OC[C@]23[C@H](OC(C)=O)C[C@H](C)[C@]4(C[C@H](c5ccoc5)OC4=O)[C@@H]2CCC[C@@H]13 2356863063 UPIGMSCHLUFHCB-WCIUPBFQSA-N 446.496 3.548 0 1 IHAF CCCCNC(=O)c1onc(CSc2nc3ccccc3[nH]2)c1C(=O)NCCCC 15935436 OMVKSQANSRWUKB-UHFFFAOYSA-N 429.546 3.903 0 3 IHAF CS(=O)(=O)Nc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O 13587132 ZCSCQIUUPUXRBO-UHFFFAOYSA-N 432.807 3.944 0 1 IHAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(Oc2ccccc2)cc1 27204204 QQCQTZMFSIPMBC-INIZCTEOSA-N 431.496 3.762 0 1 IHAF CC(C)C(=O)OC[C@]1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 40860278 BYHGFZFCZNWEAU-LGQGZQBBSA-N 440.336 3.985 0 1 IHAF CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC3CCCCC3)C2=O)cc1 45258606 WDGLTZMAIOYGIK-XMMPIXPASA-N 427.593 3.882 0 1 IHAF O=c1[nH]c2ccc(OC3CCN(CCN4CCCCC4)CC3)cc2c2c1CSCC2 49067866 NWXTZVNCIYJDII-UHFFFAOYSA-N 427.614 3.647 0 1 IHAF O=C(CN1CCCC1)Nc1ccc(Sc2ccc(NC(=O)CN3CCCC3)cc2)cc1 66101455 BOTBWXNTJJKURB-UHFFFAOYSA-N 438.597 3.906 0 1 IHAF Cc1ccc(-c2nc(C(=O)N(C)CC(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82073722 YVZQKUKWJPFABS-UHFFFAOYSA-N 447.413 3.937 0 1 IHAF Cc1ncccc1Oc1ncnc(N2C3CC4CC2CC(C3)N4C(=O)OC2(C)CC2)c1F 95597352 XSANSZWOJKRDEN-UHFFFAOYSA-N 439.491 3.985 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 95600307 OFPKGZSVQCTKNW-YTFSRNRJSA-N 434.442 3.594 0 1 IHAF CCO[C@@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1cc(OC)c(OC)c(OC)c1 95911405 POCFXRQVXBCARH-HOOSLVGPSA-N 430.497 3.852 0 1 IHAF biogenic,in-vitro CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4cc(Cc5ccccc5)on4)nc3n2C1 147084067 JIHBFKNLUCQAKL-UHFFFAOYSA-N 429.480 3.637 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)c3ccncn3)CC2)cc1)N1Cc2ccccc2C1 166851875 CRXNJJQNIHMEQX-UHFFFAOYSA-N 425.492 3.954 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4cncc4c3)c2)c2cncnc21 169707939 BDBYDIUZBBUSEL-UHFFFAOYSA-N 425.452 3.538 0 1 IHAF COC(=O)NC1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 206118030 CFAUIHXPMUVAFG-UHFFFAOYSA-N 446.467 3.547 0 1 IHAF CC1(C)C[C@H](NC(=O)N2CCn3c(Cl)c(-c4cccc(F)c4)c(C(N)=O)c3C2)CCO1 223386277 PCSVKGHHEJZMTA-OAHLLOKOSA-N 448.926 3.529 0 1 IHAF CC(=O)Oc1c2c(c(O)c(C(C)C)c1OC(C)=O)C(=O)C[C@@H]1[C@]3(CCC[C@]1(C)C(=O)O3)C2 238735952 GRLBVIWHEYIFNA-ZCWWJEROSA-N 444.480 3.597 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 299811069 SZIFJRXVCTUWCP-GMAHTHKFSA-N 428.916 3.936 0 1 IHAF O=S(=O)(NCc1nc2ccc3c(c2[nH]1)CCCC3)c1ccc(Br)s1 586943188 VRYDQMCLGBWJPU-UHFFFAOYSA-N 426.361 3.744 0 1 IHAF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4nc(N)nc(Cl)c4[nH]3)cc2)c1C 586947562 SJVUIXMDOHJDAZ-UHFFFAOYSA-N 428.905 3.673 0 1 IHAF Cc1c(Br)cc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1C 587204104 USPJJUGIYLBZOX-MRXNPFEDSA-N 446.301 3.864 0 1 IHAF CCOC(=O)N1CC[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)[C@H](OC)C1 587343247 JBRGGHFTLQKVLV-QTEQDKRBSA-N 429.444 3.506 0 1 IHAF Cc1cccc([C@@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)n1 587361177 RXLYDHZUHDPMJZ-JTHBVZDNSA-N 441.480 3.534 0 1 IHAF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCN1CCOCC1 587519037 UEDKWWKHAOKJOO-DEOSSOPVSA-N 437.536 3.992 0 1 IHAF COC(=O)C[C@@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547031 KVDKUUXSBNINHR-WMLDXEAASA-N 432.297 3.853 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ncnc(Cl)c3N)c(=O)c3ccccc23)c(O)c1 587664912 HGUNAGNVUFTCKI-UHFFFAOYSA-N 436.903 3.630 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587737779 ZUJSESGJDRYXLR-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF COC(=O)C(=O)C[C@]1(c2cc3ccccc3o2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962572682 QCUKRIHEIIZDPB-SGANQWHYSA-N 437.492 3.702 0 1 IHAF COc1ccc(-c2cc3c(cc2[C@H]2N[C@H](C(=O)O)Cc4cc(C)c(O)cc42)OCO3)cc1 963505559 BZICGISLNRBYFN-RDPSFJRHSA-N 433.460 3.793 0 1 IHAF C[C@H](O)CN=c1nc2c(ncn2C2CCCC2)c(Nc2ccc(Br)cc2)[nH]1 1857761298 OZUBDHBASGODHY-LBPRGKRZSA-N 431.338 3.662 0 1 IHAF O=C(Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1)C1CC1 1857761872 IQMYZFDSFSXMCI-UHFFFAOYSA-N 428.901 3.946 0 1 IHAF CC(=O)c1c(C)cc2oc(=O)cc(C)c2c1OCCCCN1CCN(c2ccncc2)CC1 1857773884 VVNYOEFRKVBXET-UHFFFAOYSA-N 449.551 3.989 0 1 IHAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2Cl)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356301510 KTDIEEDTMGSALL-CQIJRDABSA-N 441.934 3.626 0 1 IHAF COc1ccc([C@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2oc(C)cc(=O)c2O)cc1 2356433783 UMCISKIVYWCIEU-QAPCUYQASA-N 447.491 3.938 0 1 IHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(Cc1ccccc1)C(=O)NC)CC(C)(C)O2 756279 XPRDHBWXYJYSIS-TZIWHRDSSA-N 439.556 3.631 0 1 IHAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 772340 UEVKLXWMXDDIGG-PZJWPPBQSA-N 430.932 3.965 0 1 IHAF CCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2110804 FCJDXTHDHIUXMU-RUZDIDTESA-N 430.508 3.938 0 1 IHAF biogenic COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl 8598248 WYZYRJGJVBPWMM-UHFFFAOYSA-N 428.919 3.592 0 1 IHAF Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@@H]3CCCO3)n2n1 9882070 UAYSLQPIOFWSRR-KRWDZBQOSA-N 427.512 3.769 0 1 IHAF CCO/C(O)=C1\C(COCCO)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26480231 LBOKUSKUGOSXDZ-HNOLQLOCSA-N 444.311 3.794 0 1 IHAF CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1 27315674 MJIJCXZORNHSKX-FQEVSTJZSA-N 434.521 3.553 0 1 IHAF O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NCc1ccco1 36663678 IHXRLHDWKWYABF-UHFFFAOYSA-N 430.489 3.869 0 1 IHAF COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12 43079446 KRVMUJILUZQWCW-QGZVFWFLSA-N 436.511 3.620 0 1 IHAF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2c(F)cccc2[nH]1 45287998 CCVPDYXWHCZASP-JOCHJYFZSA-N 445.450 3.985 0 1 IHAF COc1cc2nc(N3CCC[C@@H](CO)C3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130321 GBSUBVXYYREWQR-QGZVFWFLSA-N 440.519 3.649 0 1 IHAF O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893988 APOKUSIXFPZUTG-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF NC(=O)c1cc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)cc([C@H](O)CO)n1 114603170 ULQCPFPPZVTYMK-LJQANCHMSA-N 434.370 3.564 0 1 IHAF CC1(C)c2cc(N3CC[C@@H](S(C)(=O)=O)C3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114801799 NNVBRQCREDQPDL-MRXNPFEDSA-N 433.533 3.533 0 1 IHAF O=C(NC1CC(F)(F)C1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1 114867904 OCUWZISPCUGWIM-UHFFFAOYSA-N 440.494 3.720 0 1 IHAF N[C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(F)cc1 140502430 VXBZBEVCCZSBPL-RPWUZVMVSA-N 430.589 3.688 0 1 IHAF Cn1ccc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccccc2)[C@H](N2CCC2)CC3)c1 142353257 NQXTZAPPGPUTRY-IZZNHLLZSA-N 449.620 3.850 0 1 IHAF COc1cc(OC[C@@H]2COC(C)(C)O2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 143850410 SMWNVXCHQLZZEO-GFCCVEGCSA-N 431.470 3.752 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)NC3(CO)CCCC3)CC2)ncc1Cl 146851068 MWWLSQSQXQTMIH-UHFFFAOYSA-N 428.964 3.743 0 1 IHAF O=C(Nc1cccc2[nH]nc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c12)[C@H]1CC1(F)F 147017077 ZHOZFWJKVBHNTK-CYBMUJFWSA-N 438.438 3.537 0 1 IHAF CCOc1cc([C@@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCc2ccccc2)ccc1O 169687176 IDLFQAFYIQKWNJ-DHIUTWEWSA-N 447.487 3.887 0 1 IHAF OC1CN(c2cc(Nc3ncnc4nc(-c5c(Cl)cccc5Cl)sc34)ncn2)C1 169701530 OZWGBSFIBHULPB-UHFFFAOYSA-N 446.323 3.775 0 1 IHAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C[C@@H]31 253693440 WSWGAWAOUISRKA-KIHPVRBWSA-N 440.975 3.570 0 1 IHAF CCOC1CCN(C(=O)c2cc3c(cc2C)nc(O)c2cnn(C4CCOCC4)c23)CC1 261134865 LVDNLEWGENMKJZ-UHFFFAOYSA-N 438.528 3.591 0 1 IHAF Cc1ccc(C(=O)Nc2ccc(SC[C@H]3CCCN4CCCC[C@@H]34)nc2)c(=O)n1C 504462502 VEVJAVPMWFYRRJ-XLIONFOSSA-N 426.586 3.698 0 1 IHAF biogenic O=S(=O)(Nc1ccccc1Cl)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1 586892018 QRKYLENYJCBKLD-LJQANCHMSA-N 429.885 3.804 0 1 IHAF Cc1ccccc1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587591658 FXWSAGDVYPAONP-OZXSUGGESA-N 431.488 3.890 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587799569 SIDTZQVIJYYMHQ-BUXKBTBVSA-N 430.314 3.614 0 1 IHAF CCOC(=O)[C@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836636 WVEDAWRPUMCWLJ-LAJNKCICSA-N 434.305 3.864 0 1 IHAF COCCOc1ccc2c(Nc3cc(CCc4cc(OC)cc(OC)c4)[nH]n3)ncnc2c1 653850997 PTVBKVUKGVKIDS-UHFFFAOYSA-N 449.511 3.924 0 1 IHAF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1OCc1csc(C)n1 963511613 UIULKJYZGQFHRJ-HTAPYJJXSA-N 440.521 3.741 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4ccc(C(F)(F)F)cc4C3)n2)c1 1772652664 GGZALOKTMZSCKY-UHFFFAOYSA-N 428.418 3.556 0 1 IHAF COc1ccc(-c2cc(NC(=O)c3ccc(NC4CCN(C)CC4)cc3)n[nH]2)cc1OC 1857539138 OVNZXRKXNRIVBK-UHFFFAOYSA-N 435.528 3.852 0 1 IHAF C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@H]1O 2356305157 BISNMYWJEPENMC-LZIDRJEYSA-N 444.591 3.796 0 1 IHAF COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)Nc5cc(C)on5)C4)sc3n2)cc1 9117457 WRIQBDMRNOLJES-OAHLLOKOSA-N 438.513 3.618 0 1 IHAF CC[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1 9406778 PASPUVZOLRFBAG-WMZOPIPTSA-N 440.569 3.545 0 1 IHAF CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1cc(CC(C)C)[nH]n1)CC2 11789473 IZNSMPARLURQPM-RPWUZVMVSA-N 438.616 3.984 0 1 IHAF CC1(C)O[C@]2(C=C3[C@H](CC[C@]45C[C@]34C(=O)O[C@@H]5c3ccoc3)O2)C[C@H]1[C@]1(C)C=CC(=O)O1 13403983 VMPSZFFQUKYFLS-XGLJEJGHSA-N 438.476 3.756 0 1 IHAF biogenic O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 13835850 SRNHSTWHMJIPBN-NLFFAJNJSA-N 444.522 3.796 0 1 IHAF CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCc1ccccc1 40393328 BDPNOEHJRRTYIM-UHFFFAOYSA-N 429.563 3.603 0 1 IHAF CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)n[nH]3)cc2)CC1 66098594 SJFCNIJXXYNNTM-UHFFFAOYSA-N 443.473 3.788 0 1 IHAF CC(=O)NCC(=O)OCCc1c(-c2ccccc2Cl)c2cc(Cl)ccc2[nH]c1=O 66101523 PDYBCOQEEFZXIX-UHFFFAOYSA-N 433.291 3.724 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccccc2F)n1 82217168 QIOPLTATLPBKIE-UHFFFAOYSA-N 449.530 3.882 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1 100277097 HPXLOTULBKLEJC-WOJBJXKFSA-N 433.489 3.733 0 1 IHAF COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)C[C@H]1CC[C@H]3N1 100633488 STALVGVRTWPADS-FOIQADDNSA-N 448.548 3.555 0 1 IHAF Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc12 114711896 LQSXWPYLAFBHKN-UHFFFAOYSA-N 439.585 3.762 0 1 IHAF Cc1cc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)nc(C)n1 116828012 YXKMINSTWJSNSO-QZTJIDSGSA-N 437.544 3.873 0 1 IHAF CC1=Nc2ccnn2[C@H](c2ccc(Cl)c(Cl)c2)[C@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1 169722982 RZYLJOHAJJPDHK-RYQLBKOJSA-N 444.326 3.983 0 1 IHAF CC[C@@H]1C(=O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O 169725070 QXBUTSUGXHNWCN-YLJYHZDGSA-N 433.957 3.588 0 1 IHAF C[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1 217749496 NOVZKGZTLQEKLU-ZDUSSCGKSA-N 425.801 3.868 0 1 IHAF CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)c2O 238749885 BTLXHAVSFCDQMB-UCEGNSIDSA-N 432.557 3.658 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](CN)CC3)ncc2Cl)n1 261174312 ULYRZLIASWIAQZ-SAABIXHNSA-N 445.011 3.984 0 1 IHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1N=NN=N1 299819742 DFLRGPSKUBCIIW-IRXDYDNUSA-N 430.509 3.587 0 1 IHAF CN1CCC2(CCN(c3c(Cl)cncc3-c3ccc(N4CCOCC4)cc3)CC2)C1=O 299865107 NEMIBSVZEKRUBV-UHFFFAOYSA-N 440.975 3.687 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc(-c3ccccc3C(C(C)=O)C(C)=O)[nH]c2c1 586882509 WMBAVEUOXSATEA-UHFFFAOYSA-N 427.526 3.570 0 1 IHAF CN(C)S(=O)(=O)c1ccc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)o1 586931317 QSWYGOBQDZGLKE-UHFFFAOYSA-N 438.225 3.855 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CC(=O)OC)(c1ccc(OC)c(OC)c1OC)CC2=O 587481141 PVJJZTLXAHMTKT-DEOSSOPVSA-N 444.480 3.794 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)C[C@H]2[C@H]1C(=O)O 587517795 VJIVKPNQZJVWRS-YKAZAZAMSA-N 441.524 4.000 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccn2)([C@H](O)c2ccccn2)N1 587773347 QSMCLEPYYXXBSL-PZVFOTJXSA-N 428.305 3.890 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1nc(Br)cn2ccnc12 587866610 HCZRDIPVBUZETP-UHFFFAOYSA-N 439.195 3.767 0 1 IHAF Cc1cc(C(F)(F)F)n(CCc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)n1 587922993 JNUUBXNUXZQJSM-UHFFFAOYSA-N 444.504 3.972 0 1 IHAF COc1ccc(C2=NO[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)c2ccc(O)c(C(=O)O)c2)cc1 653721957 RWBCZWQUNMYKCM-REWPJTCUSA-N 433.416 3.779 0 1 IHAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCCN(C)CC2)cc1 653738890 KACYYCYNVFVSAL-UHFFFAOYSA-N 447.539 3.934 0 1 IHAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CCOCC3)c(OC)c2)N1 962949153 PIRZVKTZPMMNQC-UQBPGWFLSA-N 435.568 3.901 0 1 IHAF CC(C)CNC(=O)[C@H]1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)C1 1772575187 LDZAKYBBANFMLZ-KRWDZBQOSA-N 448.489 3.947 0 1 IHAF COc1ccc(N(C)c2ncnc3c2ncn3Cc2cc(OC)c(OC)c(OC)c2)cc1 1857632673 QVAZAMCXIDMSRV-UHFFFAOYSA-N 435.484 3.677 0 1 IHAF CC(C)(C)CC(=O)N[C@@H]1[C@H](c2cccs2)N(C(=O)COc2ccccc2)CC[C@@]1(C)O 2356726436 VQSUKYOREZVZOQ-WMTXJRDZSA-N 444.597 3.773 0 1 IHAF CC1(C)CCC[C@@]2(CO)[C@@H]1CC[C@@]1(C)[C@H]3CCC4=C(C(=O)O[C@]4(C)O)[C@@]3(C)[C@H](O)C[C@H]12 2356741976 ICZJCUYQFKPVHU-PSFNWXEESA-N 432.601 3.951 0 1 IHAF O=C(c1ccco1)N1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccccc2)CC1 6577421 QCXLWRIYGBFHOG-UHFFFAOYSA-N 428.444 3.651 0 3 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1c(F)cccc1Cl 4080816 WQQNWWUWECOASP-TZIWHRDSSA-N 433.911 3.790 0 1 IHAF COc1cccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccccc2)c1OC 11841636 INSRPRNVSZTWJP-NRFANRHFSA-N 436.552 3.695 0 1 IHAF O=C(O)C[C@@H](c1ccc2c(c1)OCC2)N1CC[C@H](CCCc2ccc3c(n2)NCCC3)C1=O 13587681 YWGKJZDMSJRNNY-UGKGYDQZSA-N 449.551 3.762 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@@H](Cc3cc4ccc(C(=N)N)cc4o3)C(=O)O)cc2)C1 13735942 VWKPFIHYZFRMKQ-PZJWPPBQSA-N 434.496 3.578 0 1 IHAF Cc1ccc2c(c1)N(C(=O)N1C[C@H](C)N(C)[C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 13796022 WMMJTOARPOFUDT-CALCHBBNSA-N 439.560 3.600 0 1 IHAF CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 26289821 MHHCJOYFYLUHFU-WMZHIEFXSA-N 441.572 3.870 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(Cl)c1 36088260 VNSQMHJPVJKTNQ-UHFFFAOYSA-N 435.850 3.958 0 1 IHAF Cc1ccc(CNc2ccc3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3n2)c(C)c1 45227297 SMSQHFYAADHJKL-UHFFFAOYSA-N 442.567 3.917 0 1 IHAF CCN[C@@H](C)[C@@H]1CCN(c2c(F)cc3c(=O)c4c(O)nsc4n(C4CC4)c3c2OC)C1 71296262 LZRSEOLZRGKLTA-NWDGAFQWSA-N 446.548 3.624 0 1 IHAF COc1ccc(Oc2nc(NCc3cccc(OC)c3OC)nc(N3CCCC3)n2)cc1 82066040 GNJKRBYGJFGAEA-UHFFFAOYSA-N 437.500 3.902 0 1 IHAF O=C(NCc1ccccc1Cl)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82140956 GBKGDQIZEUSURK-UHFFFAOYSA-N 426.879 3.703 0 1 IHAF CC(C)Cc1nc2c(NCCc3cccc(F)c3)ncnc2n1CCCN1CCCC1=O 82179649 UNSATHWDPQFIOW-UHFFFAOYSA-N 438.551 3.831 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3cccc(F)c3)ncnc21 82181514 VRBIPZQBLYOIAJ-UHFFFAOYSA-N 435.459 3.678 0 1 IHAF Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3cccs3)ncnc12 84587065 MMFRIBVZDZPJIZ-UHFFFAOYSA-N 432.557 3.555 0 1 IHAF C[C@H](C[C@@H]1C(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)C(=O)N1C)C(Cl)Cl 85662373 UTEKGWWXPYZXIW-ZYUZMQFOSA-N 426.599 3.880 0 1 IHAF biogenic CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cnccc2Cl)nc2[nH]c(=O)sc12 95603169 WKNNSCHBIPUNFV-VHSXEESVSA-N 425.967 3.854 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@H]3C(=O)C[C@@H](C)[C@@H]2[C@H]3[C@@]1(C)CO 100267434 UDEJNZCSLUXJAS-CDRDLEKTSA-N 432.557 3.622 0 1 IHAF C[C@H]1CC[C@H](NCc2ccc3c(c2)Cc2c(-c4ccc(S(N)(=O)=O)cc4)n[nH]c2-3)CC1 101110153 ROHVXAAHOQLAPQ-GLRZTSSQSA-N 436.581 3.964 0 1 IHAF CCn1/c(=N/C(=O)c2ccc(-n3c(O)ccc3O)cc2)sc2c(OC)ccc(OC)c21 169687657 DZLNWMYTHRMRTE-FCQUAONHSA-N 439.493 3.683 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](CO)CO2 255262298 RFZYDTSHASTECG-LGJDYSHASA-N 446.628 3.801 0 1 IHAF O=C(c1cccc(F)c1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ccc(C(F)(F)F)cn1)C2 473179521 LWXHAAFJSBPQID-JQFCIGGWSA-N 446.408 3.678 0 1 IHAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@H]2CN1 586989172 ADOVDSZEWVFADJ-CRFBAAHOSA-N 428.488 3.723 0 1 IHAF CN1CCN(c2ccc3nc(Cc4csc(-c5ccc6c(c5)OCCO6)n4)[nH]c3c2)CC1 587018217 WOGUVPWOPMVZPD-UHFFFAOYSA-N 447.564 3.800 0 1 IHAF N[C@]1(c2nc3c(I)cnc(Cl)c3[nH]2)C[C@H]1c1ccccc1F 587158907 YXWQGDXUWPWLPZ-VXJOIVPMSA-N 428.636 3.697 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Br)cc1OCC1OCCO1)O2 587375145 CJFPJETUDRDKLZ-SFHVURJKSA-N 434.286 3.798 0 1 IHAF COc1ccc([C@@]2(C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl 587543674 LHAYEQTUKTYDQU-PGRDOPGGSA-N 426.808 3.996 0 1 IHAF CN(C)S(=O)(=O)c1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587608810 TUMYIHUSUNFWPN-NFBKMPQASA-N 439.489 3.520 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587703840 HHJGOIFJFDHTFM-JDNHERCYSA-N 434.231 3.621 0 1 IHAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C1=NN/C(=C\c2ccccc2)C(=O)N1 587866504 MAGQXSIXQCZKGP-PDGQHHTCSA-N 441.413 3.847 0 1 IHAF COc1ccc2c(c1OC)[C@@H](c1c(Br)cnc3c1OCCO3)N(C)[C@H](C)C2 962570195 NPMMDIIOFVAIFK-DIFFPNOSSA-N 435.318 3.598 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@@H]1CC(=O)O)N2C(=O)OC(C)(C)C 962708742 JEKMJJKFEDUMHO-ZYNUUPFYSA-N 447.503 3.947 0 1 IHAF COc1ccc(OC)c2c1C[C@@H](C)N[C@H]2c1sc(Br)c2c1OCCO2 963634076 IYCJDGKVSHIYNP-YMTOWFKASA-N 426.332 3.923 0 1 IHAF Cc1cccc([C@@H](CO)NC(=O)c2ccc(-c3cc(-c4ccnn4C)cnc3N)cc2F)c1 1772572366 WXUGXGKFIJTHOX-JOCHJYFZSA-N 445.498 3.642 0 1 IHAF COc1cccc(NC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccnc2)c1 4733218 UWHFKZIYVWZHTH-PKTZIBPZSA-N 447.491 3.657 0 3 IHAF COc1ccc(CN2C(=O)[C@@](O)(c3cccn3C)c3cc(Br)ccc32)cc1 203473238 TYHVVQZBTTZADH-NRFANRHFSA-N 427.298 3.579 0 3 IHAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCC(C)(C)CO)c1 4080187 MJUSYWGVDJRFSD-CTNGQTDRSA-N 430.932 3.965 0 1 IHAF N=C(N)Nc1ccc(C(=O)Nc2ccccc2S[C@@H](CC(=O)O)c2cccnc2)cc1 13589278 DLXDMNRFEJJVJB-IBGZPJMESA-N 435.509 3.947 0 1 IHAF COc1ccc2c(c1OC)[C@@H]([C@@H]1CCNC1=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 14923004 SAMIYURRDCILDL-QMHKHESXSA-N 432.476 3.880 0 1 IHAF biogenic CN1C(C(=O)Nc2nccs2)=C(O)c2sc3cc(Cl)ccc3c2S1(=O)=O 28087395 BKVVCRYJMGROCO-UHFFFAOYSA-N 427.916 3.511 0 1 IHAF CCCc1cc2ncn(C)c2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 28761493 VXJNVRGDVLNHRV-UHFFFAOYSA-N 425.496 3.583 0 1 IHAF O=C(NC1CCN(C(=O)CCc2cccnc2)CC1)C(c1ccccc1)c1ccccc1 28818616 WYSKJJIHDSVWPV-UHFFFAOYSA-N 427.548 3.954 0 1 IHAF O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1 36126722 HJXJZSZXJNHUQH-UHFFFAOYSA-N 440.883 3.570 0 1 IHAF CC[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1 45286928 ZEWSLAWGLRTKKV-LEWJYISDSA-N 442.523 3.792 0 1 IHAF COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=NCc2ccccc2C1)C3 49844843 XLDORXGCMVUJKE-UHFFFAOYSA-N 430.552 3.559 0 1 IHAF NC(=O)C[S@@](=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 66076740 SPLGURPNEXDJQD-NRFANRHFSA-N 431.149 3.535 0 1 IHAF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1csc(Nc2ccccc2)n1 82085249 CFPQPCOQDDSTEO-LJQANCHMSA-N 430.574 3.814 0 1 IHAF CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3c[nH]c(N)n3)nn2)cc1 95591286 WFHHOSJOWHWDDB-UHFFFAOYSA-N 437.592 3.702 0 1 IHAF O=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116824408 BFBYOANVYPIWQB-OYRHEFFESA-N 436.519 3.538 0 1 IHAF COc1nccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c12 586967777 DOARUHSHYYAUQC-ZIAGYGMSSA-N 436.541 3.816 0 1 IHAF COC(=O)Nc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cn1 587245199 PXSIDYFDLBVFDU-UHFFFAOYSA-N 427.056 3.723 0 1 IHAF N[C@H](CC[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C(=O)O 587332963 GYRBSFDJQAALDG-LFAGZIFBSA-N 435.451 3.978 0 1 IHAF COC(=O)/C(=C\N(C)C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337130 NLVPCZKZSSFQSN-KGEQOROXSA-N 425.456 3.658 0 1 IHAF CCOC(=O)C[C@]1(c2cc(C)nn2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344120 VXNYXGUHPVLSBS-ISKFKSNPSA-N 438.455 3.781 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2([C@@H]1c1ccc(F)cc1)[C@@H]1[C@H]3C[C@@H]4[C@@H]1C1(OCCO1)[C@H]1[C@H]4[C@@H]3[C@H]12 587357959 PDDXPVJTLJQHKI-DQMGRRNZSA-N 446.474 3.760 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1OC 587589280 UJDMAIIKFXAZOP-KXBFYZLASA-N 439.420 3.525 0 1 IHAF CCC(=O)Nc1ccccc1[C@@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21 587741379 GZPLXHPVLCGZSW-BIBXISHDSA-N 435.293 3.799 0 1 IHAF CCOCCN1C(=O)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587768012 KCQQNNQIAOICHL-LRTDBIEQSA-N 433.321 3.749 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc3c(=O)c(C(=O)O)c[nH]c3c2)N1 587778253 LWTLOYQROFEKNV-CWKPULSASA-N 445.288 3.926 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)O 587789019 ARZYZZCVZHFYJN-BIBXISHDSA-N 438.293 3.858 0 1 IHAF CNc1nc(N)c([C@@]2(c3ccccc3)N[C@H](C)Cc3cc(Br)c(F)cc32)s1 587852095 KHLLQINWZNHCJW-GIPWTMENSA-N 447.377 4.495 0 1 IHAF C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Oc3ccc(Oc4ccccc4)cc3)n2)C1 1857768712 VMINNJIVIPLCSD-KRWDZBQOSA-N 444.491 3.646 0 1 IHAF CC[C@H](C)C(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC=C(C)CC2)[C@H](OC(C)=O)[C@@H]1O 2356333433 RKOJSIKGEAYBDC-YBLNKWAGSA-N 426.550 3.523 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]2[C@H]1O 2356484640 BSUPFYRQXCQGLJ-YFOQHGLASA-N 446.628 3.656 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]34CO[C@@H]2[C@@H]41 2356495926 LEVFOQZSXJAMIP-IRYUZJHDSA-N 426.509 3.968 0 1 IHAF COc1cc2c(c(OC(C)=O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@H](C)C2 2356546242 FMEQLOQKWWMQQN-XAAFQQQXSA-N 444.480 3.895 0 1 IHAF CCOCCCN(C(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 4240687 USCKNWFWCUKVIF-QFIPXVFZSA-N 428.529 3.957 0 3 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61907440 IWPQGDVBXGLROO-KRWDZBQOSA-N 431.539 3.582 0 3 IHAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 95568931 ZBPADGIAKGEHBG-JOCHJYFZSA-N 431.544 3.543 0 3 IHAF CC(=O)Nc1ccccc1OC[C@@](C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1 3965680 UHWWMQGKINJTML-DEOSSOPVSA-N 445.991 3.682 0 1 IHAF CO[C@@]12CC[C@]3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5 27983988 APFIBTMKZJWVHH-IBOGFGTCSA-N 427.585 3.634 0 1 IHAF NCCCCNCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21 28705559 NATNDQJDDLKNDS-UHFFFAOYSA-N 437.632 3.721 0 1 IHAF C[C@H]1CNCCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1 29564133 KBDZRILTKOSYJR-ZDUSSCGKSA-N 446.386 3.677 0 1 IHAF C/C(=C\[C@H](O)[C@H](O)[C@H](C)C1=CC[C@@]2(C)C[C@H]3[C@H](CC[C@H]3C)/C(C(=O)O)=C/C[C@H]12)C(=O)O 29570285 XHFDLHDZJBWKEA-USZFBJHUSA-N 432.557 3.795 0 1 IHAF NC(=O)/C=C/c1ccc(NC(=O)/C=C2\C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1 40488557 HVJBIJGJCDCLAM-BPVZJWIUSA-N 446.290 3.783 0 1 IHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2C1CCCCC1 43017882 YNAMJGUEICIETL-SANMLTNESA-N 446.503 3.833 0 1 IHAF CNC(=O)[C@H]1Cc2c([nH]c3ccc(Cl)cc23)C2(CCN(CCc3ccccc3)CC2)N1 45186665 DXOJASMOJGADFO-JOCHJYFZSA-N 436.987 3.615 0 1 IHAF CC(=O)Nc1ccc([C@H]2N[C@H](C(=O)NC3=C[C@H]4C[C@@H]5C=CC=C[C@@H]5[C@@H]4C=C3)CS2)cc1 45368211 BTBYZXNVMLSMTQ-YXZRZHDWSA-N 433.577 3.913 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 58523587 HXNCWXPBJHJBEB-KECVVUEUSA-N 437.543 3.853 0 1 IHAF O=C1[C@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@@H]1CCCN1[C@H]2c1ccc(Br)cc1 96941625 RPHITXHBKSAKLP-MUGJNUQGSA-N 425.326 3.770 0 1 IHAF O=C(NCc1ccccc1Cl)c1cncc2nnc(-c3ccc(OC(F)F)cc3)n12 103302986 KXOGBDHDGOMMBL-UHFFFAOYSA-N 429.814 3.976 0 1 IHAF O=C(Nc1ccc(Cn2cncn2)cc1)c1cc(N(CC2CC2)C2CCCCC2)ncn1 145214327 FZLJHMHSIHQBEH-UHFFFAOYSA-N 431.544 3.918 0 1 IHAF Cc1cc(CNC(=O)[C@@H](c2nc3ccc(-c4ccccc4)cc3s2)S(C)(=O)=O)on1 145497291 GNQHHPXWQKZNIJ-IBGZPJMESA-N 441.534 3.662 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)[C@@H]1CCCCC1(F)F 148282704 QXCRPUQZLUEKII-HRAATJIYSA-N 436.524 3.995 0 1 IHAF COCc1ccccc1[C@@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2noc(C)n2)cc1 169695747 ZCAWJZZMAJUESN-NHCUHLMSSA-N 447.491 3.690 0 1 IHAF O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccc3)CC2)cc1 213920563 HFPBNLDGUPJQFH-UHFFFAOYSA-N 425.532 3.848 0 1 IHAF COc1c(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc(-c2cnc(N)cn2)c1F 224816776 UBWURMDZGQWFMB-UHFFFAOYSA-N 430.505 3.617 0 1 IHAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(N)ncc5[nH]4)c3n2)cnn1C 587130550 VFZVZSXZOQZJRW-UHFFFAOYSA-N 449.469 3.857 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(CO)cc2[nH]1 587141374 QSNDJGXEWPTFPE-GOSISDBHSA-N 425.913 3.913 0 1 IHAF O=C(O)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587338555 OJVCWEDHEZZSPH-RCZVLFRGSA-N 447.418 3.607 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1cc(I)nc4c1OCCC4)[C@@H](C2)C3=O 587429681 WICNELXEEBJONK-VOJFVSQTSA-N 449.244 3.509 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](c3ccco3)Cc3nc(N)ncc32)N1 587742537 ANWUNDNZAXZOBU-VOZDBPFOSA-N 443.320 4.061 0 1 IHAF CCN1C=C(C(=O)O)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(C)nc21 587766111 FHXLYSZHIUSXMI-QKVFXAPYSA-N 446.320 3.878 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1nc3nonc3nc12 587799525 ZSKBHQKGEKWEPZ-YBYGRFCBSA-N 438.260 3.721 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@@H](C)Cc2cc(Br)c(F)cc21 587802502 MCTLHARBNWZFBE-YBTHPKLGSA-N 432.293 3.805 0 1 IHAF COCCS(=O)(=O)c1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587848893 JFSVTGJMZTZCBM-CWTRNNRKSA-N 442.350 3.632 0 1 IHAF COc1ccc([C@@]2(CCC(=O)O)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1F 962732182 XWUYLWBMKSDEAZ-OXJNMPFZSA-N 425.378 3.588 0 1 IHAF CCOC(=O)[C@@H](CCOC)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957277 MPEBTFGLFIWBJH-XLIONFOSSA-N 429.479 3.788 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(C(=O)Nc1ccc(F)cc1F)c1cccn1C 963055639 KHEDZIAYFZWATG-RUZDIDTESA-N 448.473 3.888 0 1 IHAF C[C@H](CCC(=O)c1nn[nH]n1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1772602837 HMHOSIOVTPGNDG-WIUGGOIHSA-N 444.620 3.789 0 1 IHAF COC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@@H]1Cc2cc(OC)c(OC)cc2C1=O 1772627876 OQTFGAPLIYDDDI-OAQYLSRUSA-N 446.523 3.732 0 1 IHAF COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)c(OCc3cc(C)ccc3C)c2)cc1 1857757130 PKWVODVWBFDCKE-UHFFFAOYSA-N 440.521 3.791 0 1 IHAF CC(=O)O[C@@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@H](O)C1CCC(C)CC1 2356350646 HEQIRRKWWMLMKB-UYESEPLKSA-N 433.589 3.965 0 1 IHAF COC(=O)C=C(OC)[C@@H](C)[C@H](C=Cc1csc(-c2csc(C(C)(C)O)n2)n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c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1N1CC[C@@H](O)C1 96021288 VHBUWIMVBRBRLN-CYBMUJFWSA-N 435.760 3.696 0 3 IHAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCc1ccccc1N 4077758 XHWPCIZKCQNJGH-ILBGXUMGSA-N 444.535 3.752 0 1 IHAF COC(=O)[C@@H](CCSC)NC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 15969474 VPCQQVRJUAYGSX-GOSISDBHSA-N 426.494 3.876 0 1 IHAF biogenic Cc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 29414251 LIUQCOGSXSGPEV-NVSKSXHLSA-N 428.532 3.881 0 1 IHAF CCCN1N=C2/C(=C/c3ccc(OC)cc3)CS(=O)(=O)C[C@H]2[C@H]1c1ccc(OC)cc1 34588894 INTWOKUWVTXFHN-HZHAZRMUSA-N 440.565 3.955 0 1 IHAF O=C(COc1ccc(/C=C2\SC(=O)NC2=O)cc1)Nc1ccc(Br)cc1 71329850 OCKFBLVRHGIDID-DHDCSXOGSA-N 433.283 3.791 0 1 IHAF Cn1c(OCC(C)(C)C(N)=O)nnc1-c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 73224126 XCGQTUKHPMKZBO-UHFFFAOYSA-N 443.507 3.778 0 1 IHAF COc1ccc(CN([C@H](CC(C)C)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F 95553649 RJNOPXPXJZKJSM-GOSISDBHSA-N 442.940 3.579 0 1 IHAF C[C@@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](C)N(C)C(=O)c2ccccc2O1 95664861 VYMVFFWJSQISGH-LXQJTPKQSA-N 436.508 3.851 0 1 IHAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)[C@@H]1C5 100879065 PXKNNIADRAABBC-PCWWUVHHSA-N 434.511 3.625 0 1 IHAF Cc1cnc(NC(=O)Nc2cccc3c2[C@@H]2CC4(CCN2C3=O)SCCS4)cn1 140939771 YPYJVFNIAPNHKS-HNNXBMFYSA-N 427.555 3.896 0 1 IHAF CC(=O)O[C@@H]1O[C@H]2OC(=O)[C@@H](OC(C)=O)[C@@H]1[C@@H]2[C@]1(C)CCC2=C(CCCC2(C)C)[C@H]1C 145352290 CXZFABMZDLWNGV-ZTZPBKEESA-N 434.529 3.896 0 1 IHAF COc1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)c2)c(OC)c1 169298247 XBURRTUYWLXGOK-PLFDUVPRSA-N 444.487 3.514 0 1 IHAF Cc1ccc(-c2ncccn2)c(C(=O)N2CCO[C@H]2Cn2ccc(-c3ccc(F)cc3)n2)c1 210594268 WUAUFTUXRDGKPT-QHCPKHFHSA-N 443.482 3.953 0 1 IHAF Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@H]3C)n1 225989858 NNUKCIPJCGVOKK-NSHDSACASA-N 436.825 3.797 0 1 IHAF COc1cc2c3c(c1)O[C@H](COC1CCN(C(=O)OCc4ccccc4)CC1)[C@@H](C2)C3=O 587444192 NUXPMZGNBHKFDA-IFMALSPDSA-N 437.492 3.629 0 1 IHAF CCCc1c(O)ccc2c1O[C@](CC(=O)OC)(c1cc(OC)c(OC)c(OC)c1)CC2=O 587480168 NOJAZSFEFXYPFK-XMMPIXPASA-N 444.480 3.794 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3ccc(C)cc3)CC1)CC2=O 587488939 TUHKGSOZCATKAM-UHFFFAOYSA-N 429.538 3.842 0 1 IHAF COC(=O)[C@@H]1c2ccc(OC)nc2CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587777980 KIMAXRIVKIDLOM-PTMPSMDGSA-N 449.320 3.624 0 1 IHAF COc1ccc(C[C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1OC 962694852 BOFAXGCEWNOKAM-OXQOHEQNSA-N 427.394 3.919 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978561 RUEQRYHZXBKSQA-LIRRHRJNSA-N 430.234 3.677 0 1 IHAF O=C(NC1CCCCC1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1772584024 CGGVNSXJBDHILX-LJQANCHMSA-N 428.916 3.767 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(COc4ccc5ccccc5c4)C3)n2)c1 1772602084 XXRRMAMJPXXWSB-UHFFFAOYSA-N 440.507 3.643 0 1 IHAF C[C@H](c1cccc(NC(=O)c2cnccn2)c1)N1CCC(C(=O)NC2CCCCC2)CC1 1772617656 LYSNLKYWIXFGQP-GOSISDBHSA-N 435.572 3.951 0 1 IHAF C[C@H](NC(=O)c1cn[nH]c1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1 1772639898 BXSINIJTEHUXKG-GKVSMKOHSA-N 446.551 3.739 0 1 IHAF COc1ccc(-c2nc3sccn3c2C(=O)c2cn(-c3ccc(OC)cc3)nn2)cc1 1857556248 VOQJXPCRSMKFAM-UHFFFAOYSA-N 431.477 3.892 0 1 IHAF O=C1C(=O)N(CCCCCN2C(=O)C(=O)c3cc(Cl)ccc32)c2ccc(Cl)cc21 1857765140 GWCOTDUHGDNLHS-UHFFFAOYSA-N 431.275 3.923 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]1[C@H]2C 2356617133 RYCUBFVMMAWZKH-HHHFLZAMSA-N 448.644 3.735 0 1 IHAF O=C1C[C@@H](C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328263 RYOVRVGSPOYVOZ-VFNWGFHPSA-N 441.528 3.634 0 3 IHAF O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1ccccc1Br 9413496 FSXLITIHVZOPPW-SANMLTNESA-N 434.290 3.789 0 1 IHAF C[C@]1([C@H](O)/C=C/[C@@H]2[C@H]3C/C(=C/CCCC(=O)O)C[C@@H]3C[C@H]2O)COc2ccccc2O1 26144209 DZWSDKBRCMMABG-QLSONGKUSA-N 428.525 3.722 0 1 IHAF COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1 28862584 DTSLXTFUHPGTTR-UHFFFAOYSA-N 425.448 3.579 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccco4)cc3)c(F)c2)C(=O)O1 40835681 QERMFGYMYLKTCL-NRFANRHFSA-N 437.471 3.837 0 1 IHAF CC(C)[C@@]1(C(=O)NCCc2ccc(Cl)cc2)OC(=O)[C@H]([C@@H](C)c2ccccc2)C1=O 49864917 YPYUTZPMENGRKE-LZBHBKQYSA-N 427.928 3.939 0 1 IHAF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 59075579 QZXPIVIUVFOGGD-QHCPKHFHSA-N 437.521 3.707 0 1 IHAF CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1 71296391 BNTQUTZGHPRNDB-CBQOVEMMSA-N 434.374 3.986 0 1 IHAF CC(=O)NCCn1c(CCc2ccccc2)nc2c(NCc3ccccc3C)ncnc21 82180378 IMSAMSFYRVSNRU-UHFFFAOYSA-N 428.540 3.668 0 1 IHAF CO[C@@]1(c2cn(-c3ccccc3)nc2-c2ccccc2)Oc2ccccc2C(=O)[C@]1(O)OC 95616078 BMUGGYARYJXEJP-UIOOFZCWSA-N 442.471 3.949 0 1 IHAF COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)C[C@@H]1CC[C@@H]3N1 100633406 IXYHZNSKAQRQHC-KXBFYZLASA-N 433.533 3.917 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12 118773763 IYTNNMPYEWDEHJ-DEOSSOPVSA-N 430.439 3.781 0 1 IHAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1ccccc1OCCO 169695451 GNYSVKCVQFKSEQ-GOTSBHOMSA-N 447.487 3.816 0 1 IHAF CCNC(=O)[C@@H]1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1 207088307 BDJDCLMLFCJMLY-SNVBAGLBSA-N 425.539 3.579 0 1 IHAF O=C(N[C@@H](Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)O)OCc1ccccc1 587202874 MAXYFPXFPOWQCJ-HNNXBMFYSA-N 425.338 3.643 0 1 IHAF O=C1COc2cc3[nH]c(-c4ccccc4NCCNc4ccccc4C(=O)O)nc3cc2N1 587231991 YRJDKKXFMTUITA-UHFFFAOYSA-N 443.463 3.783 0 1 IHAF CC(C)(C)OC(=O)N1CCCC[C@]2(C1)c1ccccc1C[C@@]1(C3CCC3)C(=O)NC(=O)N21 962668335 OAFLGNPKGOVVOH-LOSJGSFVSA-N 439.556 3.950 0 1 IHAF Cc1cc(C)cc(N2C=C[C@]3(N[C@H](C(=O)C(F)(F)F)Cc4ccccc43)C(C(=O)O)=N2)c1 962713123 PFKHONZIIFCUGK-PGRDOPGGSA-N 443.425 3.619 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(=O)[C@@H]3CCOC3)c(C3CC3)cc12 1857654212 PICFFDQDIOBDMS-OAHLLOKOSA-N 437.471 3.524 0 1 IHAF CC(=O)O[C@@H]1[C@@H](C=Cc2ccccc2)O[C@@H](CC=C[C@@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 2356337764 BZDVLYSISKBBJQ-FYEJASGKSA-N 440.492 3.539 0 1 IHAF CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc3C2)cc1 2356862306 UZAATMFHVCUSTL-QIGHUWCUSA-N 446.595 3.779 0 1 IHAF CCCCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)CC(C(=O)N(C)C)=C1C 61923389 RLRMIRLWOZZCPK-OAQYLSRUSA-N 435.568 3.857 0 3 IHAF O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893386 KLGALKBSQXSOAD-BHDDXSALSA-N 448.910 3.756 0 3 IHAF COC(=O)C1=C(C)N(C)C(NCc2ccc3c(c2)OCO3)=N[C@H]1c1cccc(Cl)c1 199422843 BGHDIZCAIDKRLH-FQEVSTJZSA-N 427.888 3.648 0 3 IHAF O=C(NCCCN1CCCC1=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccsc1 4207731 AKOCKHMRNYSUCR-QUCCMNQESA-N 431.945 3.622 0 1 IHAF CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(CCc1ccccc1)[C@@H]2C5 13643645 YNNFSTLAUJEYHI-NVSKSXHLSA-N 433.548 3.792 0 1 IHAF CCc1c(C(=O)NC)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12 14954069 XSUGKVVBKGFATM-UHFFFAOYSA-N 425.496 3.793 0 1 IHAF COc1ccc([C@@H]2CC(=O)N(CC(=O)N3CCCC3)c3ccccc3S2)cc1OC 16959696 JCFOCIYPWZGWLR-NRFANRHFSA-N 426.538 3.896 0 1 IHAF CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1=O 25411179 KVZDUAOAQQXOLC-GCJKJVERSA-N 427.504 3.733 0 1 IHAF biogenic COc1ccc([C@H]2[C@H](C(=O)Nc3ccccn3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 33627776 FTQUSCJYPRFJMR-PKTZIBPZSA-N 447.491 3.657 0 1 IHAF Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(C)CC4)cc3)nc(N(C)C)nc2c1 45245321 DEGWZSAUWFEANH-UHFFFAOYSA-N 432.572 3.897 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccco2)co1 82068986 KXFMFKVYZFAVMJ-NRFANRHFSA-N 429.476 3.901 0 1 IHAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)OC[C@H]4CCCN4C)cc3)co2)cc1 82069883 RSOWHGRTTUIPDU-OAQYLSRUSA-N 433.508 3.831 0 1 IHAF COC1CCC2(CC1)Cc1ccc(NC(=O)c3ccc(F)cn3)cc1[C@@]21N=C(C)C(N)=N1 169708577 XGZLGNFGLZOBER-WQMGSUCASA-N 435.503 3.589 0 1 IHAF CCNC(=O)C1CCN(Cc2cccc(NC(=O)c3cccc(C(F)(F)F)n3)c2)CC1 210669996 BKESTNCJVNVCBY-UHFFFAOYSA-N 434.462 3.701 0 1 IHAF Cc1nc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@@H](C)O)n2)cn1-c1ccc(Cl)cc1 221674563 YPKNXPWEMZFDTH-VEVIJQCQSA-N 442.907 3.503 0 1 IHAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261091131 DNKKASLPXCCBTN-QAQDUYKDSA-N 441.494 3.555 0 1 IHAF COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N(C)C)cc(OC)c1OC 299835795 LUZIYUUIPOUVLK-UHFFFAOYSA-N 448.567 3.917 0 1 IHAF N[C@H](Cc1cccc(Br)c1)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586983876 KWGLWHDIUZBBDT-OAHLLOKOSA-N 439.317 3.627 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H]2CCCO[C@H]2C1(C)C 587240515 VDOQQSGPQMSJAC-USRYEYIWSA-N 429.517 3.889 0 1 IHAF O=C1c2ccc(O)cc2O[C@]2(C=C(CN3CCCCC3)OCC2=O)[C@H]1c1ccc(F)cc1 587350112 YZHFYRSUKSPATC-ZCYQVOJMSA-N 437.467 3.598 0 1 IHAF COC(=O)C(=O)c1c(-c2ccc(OC)cc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587623128 YYHHNQINWLAWIL-UHFFFAOYSA-N 446.232 3.977 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760530 KTKCFKVLMBBUAZ-XUSGNXJCSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 587768063 ZSLPHSKCAJMCID-MPBGBICISA-N 430.277 3.636 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H]1CO[C@@H]2CN(C(=O)OC(C)(C)C)C1 587775162 RFRHXQBMEYGZFX-CGUITVNBSA-N 441.341 3.583 0 1 IHAF Oc1cc(-c2cccc(Cl)c2)c(O)n1-c1nn(-c2ncccn2)cc1Br 587938838 CYEVMRXSKRNVRO-UHFFFAOYSA-N 432.665 3.947 0 1 IHAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCC(CO)CC3)nc21 653803728 PWDHSXYQEDZMLP-UHFFFAOYSA-N 435.311 3.636 0 1 IHAF COc1cc(N(Cc2ccc(C)c(F)c2F)CC2CC2)cnc1C(=O)[C@H]1C[C@H]1C(=O)O 1772623450 YWMVCZZCXSWHGE-DLBZAZTESA-N 430.451 3.997 0 1 IHAF CNC(=O)c1c[n+](Cc2ccccc2C)ccc1C[C@H]1CCc2cc(OC)ccc2C1=O 1857536917 KNWWPIXNKOCWBQ-OAQYLSRUSA-O 429.540 3.687 0 1 IHAF CC(=CCc1c(O)cc(O)c2c1C[C@H](C)OC2=O)CC[C@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1 2356334683 LOGCDVOTLLOBOP-BAMHEFAISA-N 448.556 3.538 0 1 IHAF CC=C(C)C(=O)OCC1=CCC[C@@H]2[C@]1(C(=O)O)CC[C@H](C)[C@@]2(C)CCC1=C[C@@H](O)OC1=O 2356556446 AWOYIEKZALIOEL-CMYAPSMBSA-N 446.540 3.921 0 1 IHAF O=C1C[C@@H](C(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccccn2)CS1 1328197 LZADTHIOEYAMOE-VFNWGFHPSA-N 441.528 3.634 0 3 IHAF CC(=O)c1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1 3411888 TYZUICZPYDKNTQ-QGZVFWFLSA-N 440.443 3.700 0 3 IHAF Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)o2)cc1 6577643 KUYQEPCJIUVECB-UHFFFAOYSA-N 442.512 3.663 0 3 IHAF Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(C)c3ccccc31)C1=C(CC3(CCCCC3)OC1=O)O2 199741621 WYGDKIKLUINCDJ-RUZDIDTESA-N 433.460 3.507 0 3 IHAF Cc1nc2nc(SCC(=O)N3CCCC3)nn2c(C)c1Cc1c(F)cccc1Cl 9673017 RIELFSSNDWQNRB-UHFFFAOYSA-N 433.940 3.839 0 1 IHAF COc1ccc2c(c1OC)[C@H]([C@@H]1CCNC1=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 13385532 SAMIYURRDCILDL-HJPURHCSSA-N 432.476 3.880 0 1 IHAF biogenic COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1OC 13761468 KFPPISQYQPSBMX-SANMLTNESA-N 446.455 3.831 0 1 IHAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O 26822872 KZONKMZNBDBPBW-OFNKIYASSA-N 444.528 3.510 0 1 IHAF CC1(C)OC(=O)C(Oc2ncc(Cl)cc2Cl)=C1c1ccc(S(C)(=O)=O)cc1 26938122 DESBNISDYNFRCI-UHFFFAOYSA-N 428.293 3.917 0 1 IHAF CN(C)CCNS(=O)(=O)c1ccc(Nc2cccc(-c3cnc4ccccn34)c2)cc1 64503654 UTGUSPCINACJKQ-UHFFFAOYSA-N 435.553 3.585 0 1 IHAF COCCCNc1ncc(C(=O)N2CCOCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159576 BZAVXNSISFBPEL-UHFFFAOYSA-N 432.524 3.731 0 1 IHAF COc1ccccc1CN1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)c3ccc(F)cc3)C[C@@H]21 95894359 HCYBBSSEARPDHB-SONWIMMPSA-N 432.495 3.824 0 1 IHAF O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894488 AAJIKCSTSBPVLC-RQTOMXEWSA-N 446.478 3.544 0 1 IHAF CSc1ccc(N2C(=O)c3[nH]nc(C(C)(C)C)c3[C@@H]2c2cccnc2OCCO)cc1 96177048 DFXLELIWAPYXSN-IBGZPJMESA-N 438.553 3.945 0 1 IHAF CCNC(=O)[C@@H](C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)OC)c(C)c12 118738999 RSPWNVADGRXFSO-LLVKDONJSA-N 432.477 3.572 0 1 IHAF Cc1ccc(-c2c3c(nc(C)c2[C@@H](OC(C)(C)C)C(=O)O)CCN(S(C)(=O)=O)C3)cc1 146593418 SNLGKKJMEJQCKO-OAQYLSRUSA-N 446.569 3.624 0 1 IHAF Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc3c(c2)CCC3=O)c2cc[nH]c2c1=O 146759347 GCVYLLOQZIKDCP-UHFFFAOYSA-N 448.500 3.858 0 1 IHAF CC(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1 148702725 XZVGZRDZDKMQKM-UHFFFAOYSA-N 441.491 3.891 0 1 IHAF Cc1cc(C)c(CNC(=O)c2cc(Br)cc(NC3CCOCC3)c2C)c(=O)[nH]1 203553999 RCZGRIAXFXHZJU-UHFFFAOYSA-N 448.361 3.584 0 1 IHAF CCOC(=O)[C@H]1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(Cl)c1Cl 218544020 PQHQQLQOHHFLDY-LJQANCHMSA-N 445.306 3.877 0 1 IHAF C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 255202889 COVOPPXLDJVUSC-XNKCGMSTSA-N 448.644 3.735 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC[C@]3(C)[C@H]1[C@@H]2C 255273069 VJCUDSJJTMJVNA-VZDNESQMSA-N 446.628 3.800 0 1 IHAF CCCCc1c(CC(=O)N[C@H]2CCOC2=O)nc2cccc3c2c1-c1ccccc1C3=O 587104250 PBZUOKQHAJIZTK-FQEVSTJZSA-N 428.488 3.763 0 1 IHAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=N)N)cc2[nH]1 587141727 VSJMLSMNZOHAKX-KRWDZBQOSA-N 437.928 3.705 0 1 IHAF C[C@@H]1N(C)N(c2ccccc2)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342143 ZHFZXCITZOVQFI-UNGHYCQRSA-N 432.451 3.911 0 1 IHAF COC(=O)[C@@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)CC(=O)c1ccc3c(c1O2)CCCC3 587517308 KQEABZGLRRAUJD-MHECFPHRSA-N 429.513 3.842 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(C(=O)O)c1cnn(-c2ccccc2)c1 587580911 JTLYVPWVIICLOY-YKSBVNFPSA-N 428.400 3.520 0 1 IHAF C[C@]1(C2CCN(CC(F)(F)F)CC2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962647949 VNCLSKVENQLHQS-FCHUYYIVSA-N 435.490 3.823 0 1 IHAF Cc1c(O)ccc2c1[C@](C)(C1CCN(C(=O)OCc3ccccc3)CC1)N[C@H](C(=O)O)C2 963467732 GWMRDQOYUHLMOC-CPJSRVTESA-N 438.524 3.564 0 1 IHAF CCN(CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4057605 UFOYWIYLZHUQFL-BJKOFHAPSA-N 432.568 3.547 0 3 IHAF CCc1nc2ccc(C(=O)N(C)CCCN(C)C)cn2c1N(C)CCCc1ccccc1 61906751 RBFRDKTTZFVPFR-UHFFFAOYSA-N 435.616 3.989 0 3 IHAF O=C(O)C[C@H](O)C[C@H](O)COc1cc(OCc2ccc(F)cc2)c(Cl)cc1Cl 13824729 FBQYTAFBJJNRNA-KGLIPLIRSA-N 433.259 3.677 0 1 IHAF CN1CCN(C(=O)c2cc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3s2)CC1 43205716 UKHOXYCPBAGGAN-UHFFFAOYSA-N 437.447 3.721 0 1 IHAF CN[C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@@H]1CCCc2ccccc21 45334380 IVKFBGNLUYZKLZ-JCGIZDLHSA-N 426.586 3.693 0 1 IHAF O=C(CN1CCCN(Cc2nc3ccccc3[nH]2)CC1)Nc1cccc(C(F)(F)F)c1 49088960 TVXNIWVJFAIATP-UHFFFAOYSA-N 431.462 3.728 0 1 IHAF Cc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2 66252549 RZTNZANVFQAZHA-ZDUSSCGKSA-N 427.444 3.884 0 1 IHAF O=C(Nc1ccc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72176764 FCPAQYVBGTWYRV-MNEFBYGVSA-N 442.878 3.516 0 1 IHAF CCOC(=O)Nc1ccc(S(=O)(=O)N2C(=O)N[C@@H](c3ccccc3)[C@@H]2C)cc1Cl 73138325 BEDZOEPUKUIZLI-YVEFUNNKSA-N 437.905 3.752 0 1 IHAF CC(=O)O[C@H](CCc1ccc(O)c(OC2CCNCC2)c1)C[C@@H](O)C1CCC(C)CC1 85628393 HEQIRRKWWMLMKB-KRRIYUIXSA-N 433.589 3.965 0 1 IHAF biogenic,in-vitro C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCCC3)C23CN(C(=O)NC(C)C)C3)cc1 95794420 UVYBUCSZKIUQRS-XIZQWUBESA-N 439.600 3.759 0 1 IHAF COc1ccc(CN2CCC[C@H](NC(=O)c3ccc(-n4cnc(C)c4)c(OC)c3)C2)cc1 103225501 JEHJKGHKNJXXRM-NRFANRHFSA-N 434.540 3.592 0 1 IHAF Cc1nn(C2COC2)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O 261131675 LHEGCVROQQOOOL-FQEVSTJZSA-N 448.914 3.826 0 1 IHAF CC(=O)N[C@@H](Cc1nc2cncc(Br)c2[nH]1)c1ccc(Br)cc1 586986648 YUDPLBNLLKWREP-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF NS(=O)(=O)c1ccc(F)c(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)c1 587141970 GXHYDBAQMZUEFC-UHFFFAOYSA-N 438.200 3.798 0 1 IHAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)c1ccc(C)cc1 587206384 LTXBSKYELCKQAW-MRXNPFEDSA-N 425.432 3.585 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(C(=O)O)c(F)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240802 XAPFPHZJULVTHJ-KGFDFFDMSA-N 433.480 3.955 0 1 IHAF Cc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1S(N)(=O)=O 587369529 KDZJIRPMMNKIAF-JTHBVZDNSA-N 441.480 3.761 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1Br)[C@@H](C2)C3=O 587414724 WUKZUQAEVLAFBQ-SGTLLEGYSA-N 435.270 3.972 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596106 NJIXCDJMOQQHKN-MYRUOYEDSA-N 442.464 3.635 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C(=O)O)=CN(C)c1ccc(F)cc12 587730510 JCWUMGQAXQLFHT-FVINQWEUSA-N 435.268 3.923 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587841202 QOJRBZXYUIGWIH-HUTHGQBESA-N 447.757 3.687 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2cccs2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587850436 YWOUJZCDDZTRLW-XTZNXHDOSA-N 426.307 3.560 0 1 IHAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(Cn1cccn1)N2C(=O)OC(C)(C)C 962715614 QNLDHIQHGCRGBO-DHIUTWEWSA-N 429.492 3.589 0 1 IHAF COc1ccc([C@]2(c3cccc(CN4CCOCC4)c3)NCCc3c(C)ccnc32)cc1 963071382 ROHMEBKIRNKZNN-HHHXNRCGSA-N 429.564 3.668 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2c(c1)NCCS2 963154346 WZTLADITJINHLC-GDBMZVCRSA-N 433.555 3.997 0 1 IHAF Cc1ccc2nc(C)c(Cn3cc(CSc4nnnn4-c4ccccc4)nn3)cc2c1 1857545407 UOGKSIQPFZGSQA-UHFFFAOYSA-N 428.525 3.759 0 1 IHAF Cc1ccc(N[C@H]2[C@@H](O)[C@@H](CO)O[C@H](Sc3ccc(Cl)c(Cl)c3)[C@@H]2O)cc1C 1857547887 KXTYJQDZYPOHLD-LCWAXJCOSA-N 444.380 3.622 0 1 IHAF CCN(CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 4057604 UFOYWIYLZHUQFL-DNQXCXABSA-N 432.568 3.547 0 3 IHAF COc1ccc(/C=C/S(=O)(=O)NCCc2ccccc2)c(CNC(=O)OC(C)(C)C)c1 96020274 XPNBUPNSVRWADZ-FYWRMAATSA-N 446.569 3.853 0 3 IHAF COc1ccc(OC)c(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2ccccc2OC)c1 14879764 UWSRDVGDRDSNGW-JOCHJYFZSA-N 438.568 3.673 0 1 IHAF COc1cc(Nc2ncnc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC 29042606 TUTYVDNXOVNPHE-UHFFFAOYSA-N 431.836 3.767 0 1 IHAF S=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccc2)CC1)Nc1ccccc1 43527332 NKVLLRLNVKYSDF-OTNCWRBYSA-N 449.668 3.506 0 1 IHAF biogenic O=C(NCCC1CCOCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1 45339914 TUNPYFWVLHTHGE-UHFFFAOYSA-N 442.387 3.848 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95893852 DSMWEWAIAIITAC-JBRSBNLGSA-N 445.494 3.776 0 1 IHAF O=C(Nc1nc2ccc(Cl)cc2[nH]1)N1CC=C(c2ncc([C@@H](O)CO)cc2Cl)CC1 141067353 XTKIZTMKAIHFLU-KRWDZBQOSA-N 448.310 3.612 0 1 IHAF CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4OC)c3)cnnc21 150116902 XMEKCOQJJFUWHE-UHFFFAOYSA-N 426.473 3.731 0 1 IHAF Cn1c([C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F 202520462 ISORFTZHUCBFJY-OAHLLOKOSA-N 444.866 3.750 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OC(F)(F)F)cc1F 221910288 HDTHZQWZFMBYRG-ATEUNZGCSA-N 448.348 3.533 0 1 IHAF C[C@@H]1CCC=C2C[C@@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@@H]3[C@H](O)[C@]21C 504747629 HXHILYRRLVJUGI-PGSZWAPMSA-N 445.003 3.747 0 1 IHAF biogenic CN(C)C(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238559 DHPCZNHHBHRAPZ-HGDBAGAISA-N 442.560 3.820 0 1 IHAF C[C@]1(c2ccc(N3CCOCC3)c(N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587591311 DYVRXZAHHGZWDH-RCZVLFRGSA-N 432.476 3.688 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760474 KIOHSNCUWXXXFW-XUSGNXJCSA-N 429.289 3.815 0 1 IHAF COc1cc(OC)c([C@]2(CCC(=O)O)c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963111512 OMJPLBSHEUDKBL-XDHUDOTRSA-N 429.488 3.980 0 1 IHAF COC(=O)c1ccc([C@@]2(c3ccc(OC)nc3)N[C@@H](C)Cc3c(OC)ccc(OC)c32)cc1 963611894 RBXPRXJKLYTHRZ-QMTYFTJSSA-N 448.519 3.720 0 1 IHAF COc1ccc(F)cc1-c1ccnc2[nH]c([C@@H]3C[C@@H]4CN(S(C)(=O)=O)C[C@@H]4C3)cc12 1772613108 WOBGSHOTVYEGCS-QKDCVEJESA-N 429.517 3.763 0 1 IHAF C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@H]2[C@H]1O 2356712854 PXLTVWHAURQFLZ-BVYUWMSHSA-N 432.630 3.719 0 1 IHAF COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 11995275 BLKHIPFURCOAIJ-NRFANRHFSA-N 437.584 3.705 0 1 IHAF COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@H]5CCOC5)c4)nn23)c1 13831804 HQUIEUONYYTHEW-KRWDZBQOSA-N 448.479 3.652 0 1 IHAF CCC[C@H](C)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 20581086 UERBHPFKDZIVMC-LBPRGKRZSA-N 437.509 3.917 0 1 IHAF CC(C)(c1cc(-c2cccc(-c3ccc(CO)[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O 29037759 GKZBGRQEXNSOBX-UHFFFAOYSA-N 448.544 3.974 0 1 IHAF CC(C)(C)c1cc2c(c(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)c1)OCC2 40878946 KKWWWMAVXUWRKR-UHFFFAOYSA-N 448.560 3.679 0 1 IHAF O=C(O)CNC(=O)c1c(O)c2cc(-c3ccc(Oc4ccccc4)cc3)ccc2oc1=O 43206138 IGDSUTLJVSKYMJ-UHFFFAOYSA-N 431.400 3.772 0 1 IHAF Cc1ccccc1CNc1ncnc2c1nc(-c1cccnc1)n2CCCN1CCCC1=O 82180234 ISRDHWPMHOBCRO-UHFFFAOYSA-N 441.539 3.821 0 1 IHAF CC(=O)OCCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 84741395 LJWXPJMMGOJTTH-UHFFFAOYSA-N 447.915 3.576 0 1 IHAF CCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CN3CC(C(=O)O)C3)cc2)s1 95564364 XWZYMSMLWMVTQS-UHFFFAOYSA-N 440.500 3.527 0 1 IHAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4cccc(C)c4)C[C@@H]23)cc1 95875424 SSDINZVWFGXAQN-DGUNQOHRSA-N 440.609 3.642 0 1 IHAF Cc1ccc(N2CCN(C(=S)SCc3ccc4nc(N)nc(N)c4c3)CC2)c(C)c1 96928677 UJOYYBZWUTTZSM-UHFFFAOYSA-N 438.626 3.751 0 1 IHAF O=C(Nc1nc2ccc(Cl)cc2[nH]1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1 141067174 XTKIZTMKAIHFLU-QGZVFWFLSA-N 448.310 3.612 0 1 IHAF CN(C)CCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1 169311802 REVIIPLYMPLAKU-UHFFFAOYSA-N 436.944 3.659 0 1 IHAF C[C@H](Nc1nc(Cl)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccncc2)s1 221673258 IROXAHIFHVMTEB-DMDPSCGWSA-N 446.920 3.528 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@](C)(CO)O2 255247172 NNPPTPHVNWYNAJ-IGERMMFISA-N 448.644 3.880 0 1 IHAF C[C@H]([C@H]1NC[C@H](C)C[C@H]1O)[C@H]1[C@H](O)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 255268108 SSDNUGHQUZHHEE-UIOIIBLFSA-N 432.693 3.938 0 1 IHAF CCN(C)c1ncc(C(=O)N[C@@H]2CCCC[C@H]2C)c(-c2cc(OC)c(OC)c(OC)c2)n1 299874860 CASVKOUJSKBPBJ-CRAIPNDOSA-N 442.560 3.934 0 1 IHAF O=C(O)c1ccc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2c1 586957511 CFDJTYXPLUHMGQ-XMCHAPAWSA-N 425.510 3.956 0 1 IHAF CCOC(=O)COc1c(Br)cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587378937 XAWFKELPXYSWSW-KRWDZBQOSA-N 434.286 3.988 0 1 IHAF COC1(OC)CCN(C(=O)OC(C)(C)C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512258 BQZDNXQUUGLVLE-QHCPKHFHSA-N 431.529 3.899 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587767161 IXNAMZFPDRMSDO-LQAWEQHXSA-N 429.330 3.799 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773155 JKPFURNDRHDHES-QRQCRPRQSA-N 449.364 3.923 0 1 IHAF CCN1c2ccccc2[C@]2(CS1(=O)=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587845340 QISRRFRHNJARDB-BLVKFPJESA-N 439.350 3.536 0 1 IHAF O=C(NCc1nc2ccccc2[nH]1)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12 621431248 PDKQJZGTXBDWQX-UHFFFAOYSA-N 430.489 3.685 0 1 IHAF Nc1ncnc2c1c(-c1cccc(OC[C@@H]3CCCO3)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1 653723568 UYHKCQAFCWYUAF-DSKINZAPSA-N 433.556 3.895 0 1 IHAF Cc1c([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cnn1C 963178608 DLHNIMWNSUGJFB-ZFWWWQNUSA-N 441.759 3.806 0 1 IHAF CCC(=O)[C@@H]1C(=O)OC(CC)=C[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963192338 YYSFESFTXSERIP-GMBSWORKSA-N 445.821 3.599 0 1 IHAF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3ccc(F)cc3)CC1)C2 1772570410 UPQNUDHNNUSJRD-GOSISDBHSA-N 440.515 3.939 0 1 IHAF Cc1nc([C@@H](CN(C)C)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO 1772615936 GEYQUEAGYVQVDP-QGZVFWFLSA-N 436.940 3.764 0 1 IHAF Cc1c(C(=O)Nc2nc(C3CCC3)c(N3CCN(C)CC3)s2)cnn1-c1ccccc1 1857591003 STHTUYOUEMXIBI-UHFFFAOYSA-N 436.585 3.909 0 1 IHAF Cc1noc(C)c1CN1CC[C@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1 2356613559 PVTTVQGPIPDMHZ-LSQMVHIFSA-N 437.515 3.927 0 1 IHAF COc1ccc([C@H](CCN2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc23)cc1 61945328 XSQSYZKONQBRRO-IBGZPJMESA-N 439.508 3.673 0 3 IHAF CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 95567139 PATPTMFWXIADBI-IBGZPJMESA-N 445.493 3.754 0 3 IHAF CN1[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C[C@@H]2Cn3c(nc4ccccc43)[C@H]21 263591843 KIKXSUICCPMQOQ-CCKFTAQKSA-N 430.430 3.626 0 3 IHAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC(C)C)CC(=O)N32)cc1OC 15953742 GELZNRNXZQLXCV-CJFMBICVSA-N 447.535 3.526 0 1 IHAF biogenic CCCC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)Cc1nnc2c(CCC)nc(C)cn12 26386635 PCEISYOWIKYGIT-LEWJYISDSA-N 429.609 3.934 0 1 IHAF CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](O)C[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 27630256 RWXLVBGZCCHYFA-PBZXZIBGSA-N 444.568 3.784 0 1 IHAF COC(=O)c1cnccc1-c1nc(-c2cc(Br)ccc2F)nc2nccnc12 28822266 ZAGLUOCIWPGLII-UHFFFAOYSA-N 440.232 3.837 0 1 IHAF O=C(Nc1ccc(C[C@H](NC(=O)C2CCCC2)C(=O)O)cc1)c1ccnc2ccccc12 29403647 UIGQVFBMESKKME-QFIPXVFZSA-N 431.492 3.789 0 1 IHAF COc1cccc2cc3n(c12)CCN(CCCCNC(=O)C1=Cc2ccccc2CN1)C3 40865706 AKMKMWQSLNWMNJ-UHFFFAOYSA-N 430.552 3.506 0 1 IHAF COc1ccc([C@H](OCC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2)cn1 45188410 PFUDKNGOYHRVNW-AREMUKBSSA-N 431.536 3.541 0 1 IHAF CC(C)C[C@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2cccc(F)c12 45316642 KMKYQGQHWZOOBS-SFHVURJKSA-N 435.499 3.889 0 1 IHAF COC[C@H]1CCCN1C(=O)c1cn2c(-c3ccc(Cl)cc3Cl)c(CN)c(C)nc2n1 58581138 XVKWLASBXAWEPG-CQSZACIVSA-N 448.354 3.721 0 1 IHAF CCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)Cc1ccccc1OC 82209954 IAOLQIGADONBJJ-FCHUYYIVSA-N 430.589 3.720 0 1 IHAF Cc1cnc(N2CCN(c3ncccn3)CC2)nc1NCc1cccc(C(F)(F)F)c1 82213011 MFMNLCXVBUFKGV-UHFFFAOYSA-N 429.450 3.533 0 1 IHAF COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)CC(=O)O 84724863 JCMVWBWVWPXXCV-UHFFFAOYSA-N 443.525 3.533 0 1 IHAF CS(=O)(=O)Nc1ccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c2c1 95576442 ILDQLSNTKXJRTC-UHFFFAOYSA-N 425.554 3.677 0 1 IHAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95874550 UXWFLCHGNOUGGB-NSVAZKTRSA-N 441.575 3.742 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894035 LEWICOHEPVPZQC-RQTOMXEWSA-N 446.478 3.544 0 1 IHAF Cn1cc(-c2cnc3oc4c(-c5cccnc5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1 96907457 FWLGBMIRXNXBIW-GOSISDBHSA-N 442.479 3.569 0 1 IHAF O=C(Cc1cccc2ccccc12)Nc1cn([C@H]2C[C@@H](NC(=O)c3ccccn3)C2)cn1 101634513 NPXTWLXCVUMFMN-MXVIHJGJSA-N 425.492 3.746 0 1 IHAF c1cc2c3cnc(Nc4ccc(OC5CCNCC5)nn4)nc3n(C3CCCC3)c2cn1 117684563 AWSRSMIZZFGWHX-UHFFFAOYSA-N 430.516 3.759 0 1 IHAF COc1ccc(Nc2ncccc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1 169352343 GCHMNHUJCWYLOB-UHFFFAOYSA-N 432.459 3.543 0 1 IHAF CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)[C@H](C)O)n2)cc1 169684952 KAAFPSZABFPQAX-YBCXYELXSA-N 428.356 3.589 0 1 IHAF COC[C@@H]1CCCN1c1cccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 169709921 NYIUGXJISDPWAL-AVCGJXAMSA-N 438.572 3.552 0 1 IHAF O[C@@](Cn1cnnc1)(c1ccc(F)cc1F)C(F)(F)c1cnc2cc(Cl)ccc2n1 169709976 KSUCBNRQDLUBLI-SFHVURJKSA-N 437.784 3.833 0 1 IHAF Cc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-c1nccs1 222115809 RFRBKJBYJXZXKQ-LJQANCHMSA-N 445.548 3.783 0 1 IHAF Cc1ccc(O)c2c3c(nn12)CC[C@](C)(NC(=O)c1ccc(-n2ccnc2)cc1Cl)C3 299868265 ZMKKRPZRVUZEPG-QHCPKHFHSA-N 435.915 3.865 0 1 IHAF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)N[C@H]1CCCCNC1=O 299882747 QGHYQVHIJCBIFB-BHDDXSALSA-N 429.561 3.884 0 1 IHAF O=C(c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1)N1CCC(CO)CC1 473154815 LZTZSCQNTKLCDN-UHFFFAOYSA-N 446.351 3.765 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c2c1 587108974 KAMLETFJMWRSQV-UHFFFAOYSA-N 441.431 3.977 0 1 IHAF O=S(=O)(Nc1ccsc1-c1nc2c(S)nc(S)nc2[nH]1)c1ccc(F)cc1 587170280 MZFNRRXWZLZAPL-UHFFFAOYSA-N 439.544 3.599 0 1 IHAF CCOC(=O)[C@@]1(c2cccnc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332854 DTBBOSJUCUXWFR-XXBNENTESA-N 425.387 3.883 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC(=O)N(C)C)cc2)N1 587739893 HWIHDMPLXFLXQV-ASSNKEHSSA-N 435.337 3.853 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753621 BHWJFOAOIDGTSC-LAJNKCICSA-N 430.321 3.826 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789605 FAYYXHBTPZKBIC-BIBXISHDSA-N 430.277 3.836 0 1 IHAF CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(SC(F)(F)F)cc2)CC1 1857572717 XHXWKIVHEZATAN-UHFFFAOYSA-N 438.450 3.889 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN[C@@H](C(C)C)C4)cc3)sc2n1 1857600349 FYAFLRHZPIENEX-HXUWFJFHSA-N 437.613 3.594 0 1 IHAF Cc1cc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc(C)c1O 1911586108 SBPRNAZJEHULEN-UHFFFAOYSA-N 443.507 3.935 0 1 IHAF CC(=O)Oc1c2c(c(O)c(C(C)C)c1OC(C)=O)C(=O)C[C@H]1[C@@]3(CCC[C@@]1(C)C(=O)O3)C2 2356454289 GRLBVIWHEYIFNA-GRFCFPJTSA-N 444.480 3.597 0 1 IHAF C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@@]43CO)N2C1 2356752484 SUXOAOUIWWNLHR-NGXURMSSSA-N 429.645 3.598 0 1 IHAF CCCCOc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1 95598635 ZOOLBHCDKBITBK-UHFFFAOYSA-N 436.556 3.988 0 3 IHAF O=C(NCc1ccccc1)[C@@H]1C(c2ccccc2)=Nc2ccccc2N1C(=O)c1cnccn1 169304242 ACPJGYUBUOHDFS-VWLOTQADSA-N 447.498 3.943 0 3 IHAF COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4cccnc4)c3C3CC3)n2)cc1F 11968643 MNJUQYHJJHAOPL-UHFFFAOYSA-N 444.470 3.679 0 1 IHAF CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 13737084 AHHHNGSCPKOKHX-IBGZPJMESA-N 444.572 3.742 0 1 IHAF CC(=O)N/C(=C\c1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1 28569197 JOTMCTUSSCIKOE-QQTULTPQSA-N 431.580 3.650 0 1 IHAF O=C(O)[C@H](Cc1ccccc1)C[P@](=O)(O)[C@H]1CCCN1C(=O)OCc1ccccc1 29051517 KGHGKJWLKWMFHZ-UXHICEINSA-N 431.425 3.959 0 1 IHAF CC(C)(C)[C@@H]1C(=O)c2[nH]ncc2[C@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1 49036145 PMTRKYRHVQKGGU-RDJZCZTQSA-N 442.463 3.577 0 1 IHAF O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1CNC[C@H]1c1ccc(Br)cc1 49111620 NEHGHSXICYDAEU-HOTGVXAUSA-N 446.732 3.886 0 1 IHAF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)OCC(C)C 73165212 PQWUAIXCGRZYTP-HXUWFJFHSA-N 445.541 3.909 0 1 IHAF CCN1CCN(c2nc(NCc3c(F)cccc3F)c3cc(OC)c(OC)cc3n2)CC1 82129926 IEORWMWPCNMKGG-UHFFFAOYSA-N 443.498 3.679 0 1 IHAF O=C(NN1CC(=O)N(Cc2ccncc2)C1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 95576206 YHUHMDWJSWSKHQ-UHFFFAOYSA-N 445.262 3.758 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866399 NXZSCEHJNMFMKS-SONWIMMPSA-N 445.494 3.696 0 1 IHAF COc1cc([C@H]2C=C(c3ccc(O)c(C)c3)NN2C(=O)c2ccncc2)cc(OC)c1OC 103200457 GMJMCXXNSYLXLB-HXUWFJFHSA-N 447.491 3.864 0 1 IHAF CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21 204651245 WYIGAGMGNRKYEG-JAXLGGSGSA-N 438.399 3.612 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3cc(-c4ccccc4)no3)cc2Cl)CS1(=O)=O 208993024 HCBDSDWWRIIBPU-SFHVURJKSA-N 436.946 3.529 0 1 IHAF COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccc(OC)c(OC)c1)[C@@H]23 299837840 RZFURCSGFYOAQD-YCFYUYSTSA-N 430.589 3.722 0 1 IHAF CCCS(=O)(=O)N(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N)CC2)C1CC1 473210244 VOKYQMGCQIHDFU-RPBOFIJWSA-N 442.625 3.869 0 1 IHAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Cl)c1OCC(=O)N(C)C 587377371 WUOGBSSOZAVGKW-GOSISDBHSA-N 432.904 3.803 0 1 IHAF CC/C=C(\NOCC)[C@@H]1C(=O)C[C@H](C[C@H](C)SCC)c2cc3c(O)nc(O)nc3nc21 587563336 RIKKGYDRJSIXAT-AGDKVUPUSA-N 446.573 3.943 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC(=O)c2ccn(C)n2)(C(F)(F)F)N1 587706188 OUNSTSADBIULTM-XXFAHNHDSA-N 434.231 3.887 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 587736455 VYYCSSWUUBVSFX-MLCYQJTMSA-N 428.298 3.683 0 1 IHAF CCOC(=O)CC[C@H](C(=O)OCC)[C@@]1(C)NC2(CC2)Cc2ccc(Br)cc21 961616436 RWORFERCZJEJDO-OXQOHEQNSA-N 438.362 3.865 0 1 IHAF CCCOc1ccc([C@@]2(CN)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cc1 963175578 HCCKEYSTVAUKOJ-UYAOXDASSA-N 442.865 3.949 0 1 IHAF COc1ccc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963216609 AAXWZUYZJJPQFG-UWJYYQICSA-N 432.398 3.657 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356693443 ILVZNZHXRYGRGV-DQHKNOGQSA-N 448.644 3.880 0 1 IHAF O=C(NCc1ccccc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61905839 XHHWMEDBHOXESJ-HXUWFJFHSA-N 431.492 3.559 0 3 IHAF COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(C)cc3)C1)CC2 13558938 BGISCTXGJOCZFN-OAQYLSRUSA-N 438.568 3.944 0 1 IHAF N=C(N)c1ccc(-c2csc(NC3CCN([C@@H](C(=O)O)c4ccccc4)CC3)n2)cc1 13765819 OMAAYMHIBIRDCS-HXUWFJFHSA-N 435.553 3.796 0 1 IHAF CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1 13832121 ZRGBDBQNZKZFDL-KRWDZBQOSA-N 442.387 3.691 0 1 IHAF CC(=O)Nc1ccc(OC[C@@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 26283296 MHHCJOYFYLUHFU-CVDCTZTESA-N 441.572 3.870 0 1 IHAF COc1cc(NCc2ccc(/C=C/C(=O)Nc3ccccc3N)cn2)cc(OC)c1OC 36338683 SGVOJKUIHKSUJT-PKNBQFBNSA-N 434.496 3.954 0 1 IHAF C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)N1CCC(c2nnc(CN(C)C)o2)CC1 40863054 DIAMDXFHMNROML-GCJKJVERSA-N 439.604 3.747 0 1 IHAF NC1=NC(=S)N=C(N)C1[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 53122823 OBXRCCNOSASWDZ-AWEZNQCLSA-N 447.347 3.694 0 1 IHAF CC(=O)NCCn1c(-c2cccs2)nc2c(NCc3cccc(Cl)c3)ncnc21 82181284 VQFIGTBBLITSJN-UHFFFAOYSA-N 426.933 3.956 0 1 IHAF O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(-c3ccccc3)c2)o1 84690519 UMAVGOMCHHAWKO-UHFFFAOYSA-N 442.479 3.964 0 1 IHAF O=C(Nc1nccs1)[C@H](CC1CCCCC1)n1c(=O)[nH]c2cc(Cl)ccc2c1=O 95604188 ADEPLTPJNYYYLP-INIZCTEOSA-N 432.933 3.950 0 1 IHAF Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 100270169 UVMRKVIVJZUHKE-UXHICEINSA-N 447.560 3.632 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)N[C@H]3CC[C@H](O)CC3)CC2)ncc1Cl 142745558 ISYJQZYGORBUCM-HDICACEKSA-N 428.964 3.742 0 1 IHAF C[C@H]1CN(C)CC[C@H]1c1cc2c(cc1-c1c(F)cccc1F)OCC1=NNC(=O)[C@@H](C)N12 145786342 ZGUHOEPQNPFVGZ-RRFJBIMHSA-N 440.494 3.718 0 1 IHAF N#Cc1nc(C(=O)NC[C@H](C(=O)O)C2CC2)c(O)c2ccc(Oc3ccc(F)cc3)cc12 146726867 ZFKJTWWTFDTGHS-SFHVURJKSA-N 435.411 3.584 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@H]1CC[C@@H](OC)CC1 261139440 MUZNLZVOKJVBPC-OKILXGFUSA-N 445.516 3.770 0 1 IHAF C[C@H](CN(C)C)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)cc1F 299878084 IJBWTHCAEIKGDB-VQUVXCFPSA-N 446.954 3.703 0 1 IHAF C[C@@]1(Cn2c(=O)oc(=O)c3ccccc32)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342003 YDBFIMXRDSPLNK-OFVILXPXSA-N 447.418 3.617 0 1 IHAF CCOC(=O)[C@@H]1Cc2cc(C)ncc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587589478 WYMPFPHAJLZXCM-SMTRDTIPSA-N 431.444 3.688 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587703177 FZIXNJPXQUSTBD-HUTHGQBESA-N 448.258 3.929 0 1 IHAF COC(=O)c1cc(Cl)ccc1[C@]1(C)N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962632129 ISKRTKDWLVGGJU-QFBILLFUSA-N 443.805 3.888 0 1 IHAF O=C(O)COc1ccccc1[C@H]1N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963180637 QHMXNXVRQMAGOT-YVEFUNNKSA-N 429.778 3.511 0 1 IHAF CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)NCCNC(=N)N)c2)cc(C(C)(C)C)c1 1772592831 UZZRQJRXAFZWIC-UHFFFAOYSA-N 437.588 3.747 0 1 IHAF CCOC(=O)C=Cc1cc(OC)c2c(c1)[C@H](C(=O)OCC)[C@@H](c1cc(O)cc(OC)c1)O2 2356558977 SLZLMIIRHUGVML-FCHUYYIVSA-N 442.464 3.766 0 1 IHAF C[C@H]1[C@@H]2[C@H](O[C@@]13OC[C@H](C)C[C@H]3O)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 2356674847 WQAUECQWLVXHPS-CBDKYLJYSA-N 446.628 3.656 0 1 IHAF C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46C[C@@H](O)[C@]3(C)[C@H]12 2356710817 VOQMBAJQSRMTML-KMDTUGMNSA-N 444.612 3.888 0 1 IHAF CCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C(C(=O)OC)=C1C 13816372 OCBKHGDSDZDVJQ-FQEVSTJZSA-N 428.510 3.630 0 3 IHAF O=c1[nH]c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2nc1Cc1ccc(F)cc1 766831 SCZQEGDQNSLHTM-UHFFFAOYSA-N 433.462 3.514 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCCOC 4152862 YRAMXMCIRUOPJM-GMAHTHKFSA-N 426.513 3.729 0 1 IHAF CCOC(=O)c1ccc(COC(=O)CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 13560478 HMIGSKBWYCYZBV-UHFFFAOYSA-N 442.556 3.955 0 1 IHAF O[C@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 15206205 IADVUVVIWYXFFK-KVAWTYEWSA-N 430.541 3.835 0 1 IHAF CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12 26279511 BBVMPGURWSGTFX-YNJKOYDBSA-N 447.579 3.735 0 1 IHAF CC(=O)N1CCN(C(=O)c2cccc(Sc3cnc(Nc4cccnc4)s3)c2)CC1 40566792 IOZRQIXIPZEKNW-UHFFFAOYSA-N 439.566 3.737 0 1 IHAF O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2ccccc2)CC1 45484807 DWHXMIQHORRZEV-HXUWFJFHSA-N 445.485 3.760 0 1 IHAF CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccnc4C3=O)CC2)CC1 52634951 BXZWRAYRDLNDSN-UHFFFAOYSA-N 448.567 3.598 0 1 IHAF CCCN(CCC)c1nc2c(c(-c3c(OC)cc(OC)cc3OC)cn2C)c(=O)n1C 71296871 UBRYABBDPAUKON-UHFFFAOYSA-N 428.533 3.591 0 1 IHAF O=C(O)CCCCCCN1CCN(Cc2cccc(Oc3ccccc3)c2)S1(=O)=O 72127617 XPAXQKRQSQGILM-UHFFFAOYSA-N 432.542 3.876 0 1 IHAF Nc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085218 JXWUQFYUDGBOCI-HSZRJFAPSA-N 440.503 3.998 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCC3CCCCC3)cs2)c1 82085652 HNHHCRJMUZRRLJ-UHFFFAOYSA-N 431.558 3.596 0 1 IHAF O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1 100277092 HPXLOTULBKLEJC-VQTJNVASSA-N 433.489 3.733 0 1 IHAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2c(Cl)cccc21 101037129 QBXMZPPXWQCZHV-UHFFFAOYSA-N 445.928 3.968 0 1 IHAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(-c6cnn(C)c6)cc5[nH]4)c3N)ccc2[nH]1 150207399 QSTFLZOOJVWRBM-UHFFFAOYSA-N 436.479 3.752 0 1 IHAF COc1ccc(C(=O)CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 167710249 AMCZIPHXRVMECL-UHFFFAOYSA-N 445.519 3.850 0 1 IHAF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4[C@@H](CN(C)C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714145 AAQFTUJBGINKMS-JGIJHMCGSA-N 429.649 3.915 0 1 IHAF O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 219129748 TXOUQWKNVZZCNT-GOSISDBHSA-N 432.915 3.844 0 1 IHAF CNc1cccc2ccc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12 261103646 GYUROCZJFUSHIG-UHFFFAOYSA-N 431.540 3.620 0 1 IHAF Cc1nc(COc2cccc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)c2)cs1 587020592 VRZKAXZQXDIUET-UHFFFAOYSA-N 428.539 3.824 0 1 IHAF N=c1cc[nH]cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587248778 DUNHKRLABMBWMM-UHFFFAOYSA-N 433.415 3.857 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(C(O)(O)C(F)(F)F)=COc2ccccc21 587463028 UZMYOMDTHHTZBP-HXUWFJFHSA-N 436.382 3.725 0 1 IHAF COc1cc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1S(C)(=O)=O 587606318 HAONJVXVMDEAEH-NFBKMPQASA-N 440.473 3.681 0 1 IHAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)n1ncc2ccc(Cl)cc2c1=O 587652725 GQOVXCJNXXGYFS-SFHVURJKSA-N 427.888 3.826 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587708131 ZGZDSMWNQUJXBD-ABKXIKBNSA-N 434.231 3.621 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NS(C)(=O)=O)c(F)c2)N1 587725465 QARIQPUHEFGCKF-MLCYQJTMSA-N 445.329 3.897 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753139 AAUVLPDMAHSISA-QKVFXAPYSA-N 430.321 3.826 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2C(=O)c3ccccc3N(C)C2=O)N1 587766679 GXLSCLJXGKCHDI-SSEKADGASA-N 431.305 3.813 0 1 IHAF CN1Cc2c(C3=C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)[nH]c3nccc(c23)-c2cc(F)ccc21 1772595788 WTROHPXYJKMSCL-CVEARBPZSA-N 438.528 3.899 0 1 IHAF CCOC(=O)C1=C(OCC)C(=O)O[C@H]1C1=C(Cl)c2cc(Br)ccc2OC1 1911579664 URIVPVLKRXPIFA-HNNXBMFYSA-N 443.677 3.571 0 1 IHAF CC=C(C)C(=O)OC(C)(C)[C@@]1(Cc2cc[nH]c(=N)c2)Cc2cc3ccc(=O)oc3cc2O1 2356297467 UUMMQCDWIHURSO-RUZDIDTESA-N 434.492 3.805 0 1 IHAF O=c1[nH]c2ccccc2n1C1CCN([C@H](c2cccs2)c2nnnn2C2CCCC2)CC1 72141177 UBWYQFQUEKMVKX-OAQYLSRUSA-N 449.584 3.919 0 3 IHAF CC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(-c2ccc(F)cc2)cc1 95797191 RPTYMIIVYLIQRM-GIDFYXQGSA-N 427.516 3.627 0 3 IHAF COc1ccc([C@@H]2Cc3ccc(Cl)cc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450550 CPGHMFNBFGAGDQ-RBBKRZOGSA-N 430.932 3.515 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc3ccccc3o1)CC2 28088069 WFBWKHKBCPVUCU-UHFFFAOYSA-N 436.552 3.942 0 1 IHAF O=C(O)C[C@@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1 28568668 KZYWKHUJTXLNJM-QGZVFWFLSA-N 447.495 3.940 0 1 IHAF CC[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n(c23)[C@@H]1CC(=O)Nc1ccccc1 29326369 DHIWARIOXGZEJJ-YVEFUNNKSA-N 442.313 3.605 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cc(F)cc(F)c1 40566170 XOGPKKXGNMLTLC-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF Cc1cccc(NC(=O)Nc2cccc(-c3nc(NCCCO)c4ncn(C)c4n3)c2)c1 49036365 ZEIICJKVSYEMQP-UHFFFAOYSA-N 431.500 3.777 0 1 IHAF CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccnc3)cc2)cc1)C(=O)O 73139070 PZHFNDAAEZLEQQ-JOCHJYFZSA-N 440.521 3.715 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)OCC(C)(C)N(C)C)cs1 82073610 DZYHQOILMXMWRB-SFHVURJKSA-N 445.585 3.697 0 1 IHAF CCCn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205034 YLNWIKOGKLNNNT-IBGZPJMESA-N 430.508 3.815 0 1 IHAF CS(=O)(=O)N1CCCCc2cc3c(C4=NCCN4)c(-c4ccc(F)cc4)oc3cc21 149635135 IBURBNJEPOGTIX-UHFFFAOYSA-N 427.501 3.691 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nncc4ccccc34)c2)c2cncnc21 169707991 MSWNEORLNGVKPS-UHFFFAOYSA-N 437.463 3.834 0 1 IHAF Cc1nc(NC(=O)c2ccccn2)sc1S(=O)(=O)Cc1cccc(Cl)c1F 198924786 MCTWJSDCSKWBJQ-UHFFFAOYSA-N 425.894 3.865 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c[nH]c(=N)[nH]c-3n2)[C@@H]1c1cccc(Cl)c1Cl 587057876 XMEZLNJOALKJTQ-HNNXBMFYSA-N 445.310 3.589 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2nc(Cl)c[nH]c-2n1 587141901 YUBMSFFEYZJTCW-GFCCVEGCSA-N 432.308 3.816 0 1 IHAF CCN(CC)S(=O)(=O)c1ccc2nc(Cn3cc(-c4ccc(F)cc4)cn3)[nH]c2c1 587165364 SHCVQMHBTYUNJF-UHFFFAOYSA-N 427.505 3.644 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCCN3CCOCC3)cc2)N1 587773602 KFEMLCOACKJCPW-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF C[C@@H]1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)C1 2356541675 GDFVLFBHNREYBP-CDGZIVTCSA-N 448.644 3.735 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12OC[C@H](C)C[C@H]2O 2356541680 GDFVLFBHNREYBP-WEEIGXGFSA-N 448.644 3.735 0 1 IHAF CNC[C@H](O)c1ccc(O)c([C@]2(O)c3ccccc3N3C=Cc4c([nH]c5ccccc45)[C@@H]32)c1 2356841439 NIOPYJKEIVSAPL-WYMJOSIYSA-N 439.515 3.908 0 1 IHAF O=CNc1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2c(-c3ccc(F)cc3)cnc12 61930843 MXBWIKAYSGPWEQ-UHFFFAOYSA-N 444.466 3.848 0 3 IHAF Cc1cccc(NC(=O)C2=CC3=N[C@@H](c4ccc5c(c4)OCO5)C[C@@H](C(F)(F)F)N3N2)c1 100489915 QRPSSYZGVIVQQI-BEFAXECRSA-N 444.413 3.841 0 3 IHAF COC(=O)[C@]1(CNC(=O)Nc2ccc(C)c(Cl)c2)CC(=O)N(C)[C@@H]1c1ccccc1 203470217 LVGKIEWNEHUAGP-KNQAVFIVSA-N 429.904 3.533 0 3 IHAF COCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccc(N(C)C)cc2c1=O 2970301 QNYPEIHSAZZJLR-UHFFFAOYSA-N 431.945 3.737 0 1 IHAF COc1ccc2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@H](OC(=O)NCc1ccco1)C2=O 8681976 RVDLXHUSQGHZOI-FCHUYYIVSA-N 437.404 3.628 0 1 IHAF O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1NC(=O)c1ccnc2ccccc12 13589857 RHAOYCYQCFWYGZ-QHCPKHFHSA-N 439.471 3.913 0 1 IHAF CC(C)c1ccc(N2C(=O)[C@H]3C[C@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)cc1 25205277 CDYQCTHDLACWQT-SJLPKXTDSA-N 426.904 3.588 0 1 IHAF biogenic CCOC(=O)[C@@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(C)cc1 26644589 UUQJECCVSIZVGL-QGZVFWFLSA-N 429.325 3.807 0 1 IHAF CC(C)(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 28572457 FNKNOFUOGAUDJG-UHFFFAOYSA-N 425.558 3.621 0 1 IHAF CCOC(=O)c1cnn(C[C@H](O)c2ccccc2)c1NC(=O)NCc1ccccc1Cl 28702163 STLRGTPFKFDQNR-IBGZPJMESA-N 442.903 3.769 0 1 IHAF Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H]2SCc1ccccc1 34264944 XCHZDDFXJYXEFZ-VSKRKVRLSA-N 428.462 3.684 0 1 IHAF biogenic CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)C1=O 35261806 VRIMUGPJBNOXQZ-OAQYLSRUSA-N 439.409 3.796 0 1 IHAF COC(=O)c1coc2c1C(=O)C[C@H](CN1CCC(c3noc4cc(F)ccc34)CC1)C2 40866996 HMILUIFVMYFSEQ-ZDUSSCGKSA-N 426.444 3.971 0 1 IHAF C[C@@H](O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1 45484440 KDLLHJVVUKOKAC-LJQANCHMSA-N 425.536 3.996 0 1 IHAF COc1ccc([C@@H]2[C@@H]([C@@H](O)c3ccoc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1 71329423 PTUKYOYLGKSHGB-BDTNDASRSA-N 439.464 3.752 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCCC3=CCCCC3)cs2)c1 82082945 RSVSYMVPEZDRBF-HNNXBMFYSA-N 443.569 3.952 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(Cc5ccccc5)C[C@@H]34)cc2)cc1 95795263 XSDFHOHDMKHWQT-OHSXHVKISA-N 428.532 3.533 0 1 IHAF Cc1cc(C)cc(-n2c(SCC(=O)N3CCOCC3)nc3c4ccccc4nc-3c2O)c1 100705334 UCRPPXWCGVHSDS-UHFFFAOYSA-N 448.548 3.799 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](N)CC3)ncc2Cl)n1 115457542 MUCDEADRFNKQSA-CALCHBBNSA-N 430.984 3.737 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 118936924 FYRLHXNMINIDCB-BNMPYYCASA-N 448.644 3.735 0 1 IHAF endogenous,in-man CC(=O)Nc1ccc(F)c(-c2n[nH]c([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143943311 LESDIHJDSGZJFQ-HXUWFJFHSA-N 437.475 3.702 0 1 IHAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC(F)(F)F)c(NC(C)(C)C)nc34)[nH]c21 222467017 UOJNFBQURVKKJP-SNVBAGLBSA-N 433.434 3.969 0 1 IHAF CCn1c(Nc2ccncc2F)nc2c([C@H]3CCCN(C(=O)OC)C3)csc2c1=O 299825235 XSNLHLHGJSLJQA-LBPRGKRZSA-N 431.493 3.701 0 1 IHAF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587044674 NHZMNDIPCPWFEV-UHFFFAOYSA-N 430.313 3.804 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344023 BGOPAQHUYJZZML-URXFXBBRSA-N 446.471 3.981 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=NN(CCC(=O)O)c3ccccc32)N1 587765653 CUJBYPWDXFZNGZ-MPBGBICISA-N 432.293 3.647 0 1 IHAF N[C@@H](CCOc1ccc(O)n1-c1ccc(Oc2ccc3c(c2)CCC3)c(F)c1)C(=O)O 587946346 VZCFOHVWPUPACU-IBGZPJMESA-N 426.444 3.784 0 1 IHAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ccccc4)nn3)ccc2O)c1 653718331 BSAGYAQHAOUDAA-UHFFFAOYSA-N 443.463 3.624 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCN3c3ccc(F)cc3)C2)n1C 653724997 FZEUFNLUEJZENL-VQIMIIECSA-N 442.564 3.611 0 1 IHAF O=C(O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Cl)c(Cl)[nH]3)sc2c1 1772642721 OWOMROGMNUQIOW-UHFFFAOYSA-N 427.269 3.987 0 1 IHAF O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1 1857554207 VCVUHVJTTAHPGP-UHFFFAOYSA-N 428.429 3.516 0 1 IHAF O=S(=O)(C[C@@H]1CS1)c1ccc(-n2cc(-c3ccc(-c4ccncc4)cc3)nn2)cc1 1857577261 YCXZBBJJRRZVJF-FQEVSTJZSA-N 434.546 3.885 0 1 IHAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 2356293699 JMDFUUYLHAUWLK-OAHLLOKOSA-N 425.460 3.505 0 1 IHAF C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H]([C@H]2C)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)C[C@H](O)[C@@]43C)[C@@H]2[C@H]1O 2356484638 BSUPFYRQXCQGLJ-GFXROELBSA-N 446.628 3.656 0 1 IHAF COC1=C(C(C)C)[C@@H]2CC=C(C)[C@@H]3O[C@](C)(O)[C@@H]4C(=O)OC(=C(C)CC[C@@]2(C)OC1=O)[C@H]34 2356549427 BDGOANHBKYFDGC-CUYVMVOYSA-N 446.540 3.775 0 1 IHAF Cc1nc(-c2ccco2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)NCc2ccccc2)n1 2356855125 QZOPHMXSAQKMAM-ACRUOGEOSA-N 431.540 3.722 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)C3CCCCC3)C=C2C)C1 2356867308 WQGMCKWLTNPDOT-CJRSTVEYSA-N 445.648 3.665 0 1 IHAF COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1N1C[C@H](C)O[C@H](C)C1 199269794 MAGAILLJWDFPLH-QRVBRYPASA-N 433.593 3.892 0 3 IHAF CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758484 UXANFPFGXQYDLD-FPOVZHCZSA-N 437.540 3.779 0 1 IHAF CCCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c(Cl)cc12 2120654 ANRNHWFSFUVGGK-UHFFFAOYSA-N 435.904 3.785 0 1 IHAF biogenic CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccc(Cl)cc3)C2)c(=O)n(C)c2ccccc12 3846531 SVFZYRNYCGWPAC-FQEVSTJZSA-N 437.883 3.815 0 1 IHAF biogenic CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2)C1=O 15953603 ZCMGVGMZTFOTAP-ZEQKJWHPSA-N 444.579 3.585 0 1 IHAF biogenic CCCc1cc2c(ncn2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 28761391 AEVROIBQRMEHDJ-UHFFFAOYSA-N 425.496 3.583 0 1 IHAF Cc1ccc(-n2c(CO)nnc2SCC(=O)Nc2ccc(C)cc2Br)cc1 35002843 PTGSKHXLODLHDK-UHFFFAOYSA-N 447.358 3.870 0 1 IHAF COc1ccc(-c2cc(=O)c3cc(CNc4ccc(S(N)(=O)=O)cc4)ccc3o2)cc1 45245967 KQBUOGBKGLDFLR-UHFFFAOYSA-N 436.489 3.728 0 1 IHAF COc1cc2nc(NCCCN3CCCC3=O)nc(NC3CCCCC3)c2cc1OC 82119658 MNFMKSOMDHKDKP-UHFFFAOYSA-N 427.549 3.816 0 1 IHAF CCCCNc1nc(N2CCC[C@H](C(=O)N(CC)CC)C2)nc2cc(OC)c(OC)cc12 82129758 RIQUZWPGFMLEGD-KRWDZBQOSA-N 443.592 3.944 0 1 IHAF CC(C)[C@@H](NC(=O)c1ccccn1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 96272229 UIWJNALRAPPGAP-YKSBVNFPSA-N 443.975 3.636 0 1 IHAF C[C@H]1CCCN1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 96929225 JQCBSJURRVBDRO-HFZDXXHNSA-N 448.611 3.834 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(C)c5)C[C@@H]3N4)cc2)cc1 100106996 MWAJEJYEWNGANE-LNWKWYTESA-N 434.561 3.799 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3C)cc2)c1 100107203 LXSXYRZQHOFIHV-LNWKWYTESA-N 434.561 3.799 0 1 IHAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-c3nnco3)c2)n[nH]1 143727866 HFTHZJIBAXDXHF-LJQANCHMSA-N 430.468 3.654 0 1 IHAF C[C@@H]1Cc2c(ccc(F)c2F)N1C(=S)Cc1nc(N2CCOCC2)c(F)c(=S)[nH]1 147073293 RUVHXBWKJPVIBF-SNVBAGLBSA-N 440.516 3.714 0 1 IHAF O=C(Nc1ccc(O[C@H]2CCN(C(=O)c3ccccc3)C2)cc1)N1Cc2ccncc2C1 167469059 DRJHPMAITJKHLT-QHCPKHFHSA-N 428.492 3.923 0 1 IHAF COc1ccc(Cl)cc1NC(=O)[C@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C12CCCC2 208005522 IKZCFKURZZCJHU-RTBURBONSA-N 434.945 3.909 0 1 IHAF Cc1ccnc2[nH]c([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)nc12 586978617 YSPFMWQSLKHMJS-NSHDSACASA-N 426.112 3.739 0 1 IHAF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(I)cc2[nH]1 587193670 DHTGILLOHJUYRV-CYBMUJFWSA-N 444.317 3.685 0 1 IHAF CC1=C[C@]2(CC(=O)N1Cc1cccnc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581622 INBMEKZLSFMEHL-RCZVLFRGSA-N 428.444 3.824 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12CN(Cc1ccccc1)C(=O)C21CC1 587582506 LQQVWSGCBJCOGE-QFQXNSOFSA-N 427.456 3.915 0 1 IHAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCCC[C@H]3CO)nc21 653801583 DBFDEQLIMUVSOV-ZDUSSCGKSA-N 435.311 3.779 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](c2ccc3c(c2)NCCS3)c2scnc2C[C@@H]1C(=O)O 963154353 WZTLADITJINHLC-ZBFHGGJFSA-N 433.555 3.997 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(F)ccc1-n1cccn1 1772586121 IJOPDICBJZUTHP-GJZGRUSLSA-N 434.397 3.583 0 1 IHAF COc1cc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)ccc1F 1857547649 AAPTXMSGLFKNLY-UHFFFAOYSA-N 431.471 3.651 0 1 IHAF COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(O)cc3)[C@@H](CCc3ccccc3)C2)cc1 1857550984 AQOXSFVJBKTAIV-QHCPKHFHSA-N 444.531 3.887 0 1 IHAF CCOC(=O)C1=CC(=CCC(C)C)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1 2356363732 OZLAJPTZIDXJBF-NRFANRHFSA-N 446.540 3.791 0 1 IHAF CN1OC[C@@H]2CN(C(=S)NCCc3ccccc3)[C@H](c3ccc(-n4ccnc4)cc3)C[C@@H]21 72136911 OIAHHGHJFHWBSJ-XWGVYQGASA-N 447.608 3.598 0 3 IHAF COc1ccc(CN2C(=O)CSC[C@@]2(C)C(=O)Nc2c(C)cccc2C)cc1OC 199230607 QIIWHDDFLLQZEX-QHCPKHFHSA-N 428.554 3.793 0 3 IHAF CC(C)n1nnnc1[C@@H]1c2ccccc2OCC(=O)N1Cc1cccc(C(F)(F)F)c1 203465620 VTSYANBDPQXDGX-IBGZPJMESA-N 431.418 3.783 0 3 IHAF CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(N)=O)ccc2O1 758483 UXANFPFGXQYDLD-PZJWPPBQSA-N 437.540 3.779 0 1 IHAF Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2)cc1NC(=O)c1cccc(N)c1 1649359 WDBCDDOIZBYXJE-UHFFFAOYSA-N 439.408 3.760 0 1 IHAF N=C(N)c1ccc(-c2csc(NC3CCN([C@H](C(=O)O)c4ccccc4)CC3)n2)cc1 13765822 OMAAYMHIBIRDCS-FQEVSTJZSA-N 435.553 3.796 0 1 IHAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF 26392544 RSUGXGPBFQPEPC-LEWJYISDSA-N 428.504 3.594 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCCCc2ccccc2)CCO1 27708449 GJDNUVCWFRSBNU-LJQANCHMSA-N 445.991 3.774 0 1 IHAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)OC[C@H]3CCCN3C)cc2)co1 82069895 MWTVJNWHLBLTNA-HXUWFJFHSA-N 433.508 3.831 0 1 IHAF COc1ccc(NC(=O)N2CC[C@H]3[C@@H]2c2cc(Br)ccc2N(C)[C@H]3CO)cc1 95878609 RQZQZBODUVFKHC-LSTHTHJFSA-N 446.345 3.864 0 1 IHAF O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1ccccc1 95894270 RWILQGXLYIWSOD-JBRSBNLGSA-N 445.494 3.776 0 1 IHAF COc1cccc2cc(C(=O)[C@@H]3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccnc3)oc12 100281431 IAWQBNSJOKBSGX-WOJBJXKFSA-N 430.416 3.581 0 1 IHAF CCCNC(=O)O[C@@H]1CC2=C(C)C3=C(C=C[C@]24COC(=O)[C@@H]4C1)C(=O)O[C@H]3c1ccoc1 103232803 NSDKABNATVWIDW-LYBYTVLUSA-N 439.464 3.518 0 1 IHAF CCn1nc(Nc2nc3c(cc(C(=O)N(C4CC4)C4CC4)n3CC)c3c2ncn3C)cc1C 116403854 AURRZUHEFHUFLC-UHFFFAOYSA-N 446.559 3.978 0 1 IHAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1cc(-c2ccc(Cl)cc2)no1 226102357 QCIXJXCZOHQOBC-OZVIIMIRSA-N 429.864 3.664 0 1 IHAF COc1cc2c(Nc3ccc(Br)cc3)ncnc2cc1OC[C@H]1CNCCO1 299824320 JCAIMASKEGZJGC-OAHLLOKOSA-N 445.317 3.512 0 1 IHAF COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OCC(=O)O)cc1 473109474 SATHZXDGVMAXIW-UHFFFAOYSA-N 426.421 3.852 0 1 IHAF O=c1c(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)cc(Br)cn1Cc1ccccc1 587006089 GXFALHOFYVZRGK-UHFFFAOYSA-N 436.269 3.784 0 1 IHAF CNS(=O)(=O)c1cccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1 587369959 SDOQACAWQYOUKQ-GMAHTHKFSA-N 441.480 3.714 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587805534 HJXPRODJOUYODQ-YEJXKQKISA-N 434.305 3.807 0 1 IHAF CCOc1c(OC)cc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962632443 GNFOPHGYZYNOAU-SQJMNOBHSA-N 436.508 3.839 0 1 IHAF CC(C)CCOC(=O)C[C@@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151267 STFNEBJGCLIRHI-XOBRGWDASA-N 426.535 3.584 0 1 IHAF c1cn2cc(-c3ccc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4C[C@H]5COC[C@@H]5C4)cc3)c2n1 1911572951 HXAUKOJONYIXCH-OALUTQOASA-N 437.507 3.521 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@]1(C)C[C@H](O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@H]1C2 2356323927 FTNKYROKGZYOEU-YUHDUJNYSA-N 428.525 3.760 0 1 IHAF C[C@@H]1CCCN(C(=O)CSc2nnc3n(C4CCCC4)c(=O)c4ccccc4n23)C1 1331542 ZNAHIHCSHWVPKF-OAHLLOKOSA-N 425.558 3.510 0 3 IHAF O=C(N[C@H]1CCc2ccccc21)C1=CN2CCN(Cc3cccc(Cl)c3)C(=O)N=C2O1 205209683 IHKYUIPVIMLROR-IBGZPJMESA-N 436.899 3.609 0 3 IHAF COc1cc2onc(C3CCN(CCCn4c(=O)[nH]c5ccccc54)CC3)c2cc1OC 27868941 FRMBGNHBYJIYGN-UHFFFAOYSA-N 436.512 3.758 0 1 IHAF CN(C)C[C@H](COc1ccccc1CCc1cccc(Cl)c1)OC(=O)CCC(=O)O 29486790 LMCRNNXUEWLIIY-HXUWFJFHSA-N 433.932 3.842 0 1 IHAF COc1cc([C@@H]2Oc3cc([C@@H]4CC(=O)c5ccccc5O4)ccc3O[C@@H]2CO)ccc1O 71319446 JSHOVYZEPZPJOC-GPUOULLFSA-N 434.444 3.981 0 1 IHAF C[C@@H]1CN(CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 89465103 GCCTWQYTTRNIIF-FRPAHBMMSA-N 438.568 3.536 0 1 IHAF COc1cc(Br)ccc1O[C@H](C)[C@@H](O)c1cc(OC)c(OC)c(OC)c1 95595191 LEACDHCZUHHILG-ADLMAVQZSA-N 427.291 3.984 0 1 IHAF O=C(Nc1ccc(Cl)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccn1 95894494 DOLIPALMSXMAIO-FDFHNCONSA-N 448.910 3.756 0 1 IHAF COCC1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 96168780 NZWBIKVWLHPTJP-UHFFFAOYSA-N 433.556 3.935 0 1 IHAF COc1ccc(-c2c(N(C(C)=O)C(C)=O)noc2-c2cc(OC)c(OC)c(OC)c2)cc1 103265702 WGBCHDILAKZQBL-UHFFFAOYSA-N 440.452 3.942 0 1 IHAF Cc1cccnc1-c1cc(N2CCC(C(=O)Nc3cccc(CO)n3)CC2)ncc1Cl 146850459 JJVGDTHJKOIFNP-UHFFFAOYSA-N 437.931 3.848 0 1 IHAF Cn1c2c(cc(S(=O)(=O)c3ccccc3)c1=O)CCc1cn(Cc3ccccc3)cc1-2 169295117 QQDQDROYLPTZOA-UHFFFAOYSA-N 430.529 3.834 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)c2)c1 169302178 QXSLRTUWBUCMBW-PLFDUVPRSA-N 444.487 3.514 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2c(O)c3ccccc3[nH]c2=O)cc1 169348226 FWYKNQXJLCTVQZ-FQEVSTJZSA-N 438.487 3.891 0 1 IHAF O=C(NCc1ccno1)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2cnccn2)O3)s1 169710697 OGLLLJYRJHLVRS-SFHVURJKSA-N 435.465 3.710 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H](O5)C1=O 253639050 VIHWKPLDJKOFHT-OUYQGXKMSA-N 447.506 3.659 0 1 IHAF C[C@@H]1CC[C@@H]2N(C[C@@H]3[C@H](CC[C@H]4[C@@H]5C[C@@H](O)[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]43)[C@]2(C)O)C1 255220291 IUKLSMSEHKDIIP-CLZRMADTSA-N 431.661 3.678 0 1 IHAF Cc1ccc(-c2nnc(SCc3nc4ccc(N5CCN(C)CC5)cc4[nH]3)n2C)cc1 586964935 BRKMDZALSHXBDI-UHFFFAOYSA-N 433.585 3.711 0 1 IHAF Sc1nc(S)c2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2n1 586966189 IYQKFFQBALTJER-UHFFFAOYSA-N 427.584 3.740 0 1 IHAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(CSc4nncn4C)c1)[C@@H](C2)C3=O 587452322 OGMYSJZHUJMHGO-SBUREZEXSA-N 437.521 3.787 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21 587491045 TYHCYDGUQVYBTD-SANMLTNESA-N 446.455 3.702 0 1 IHAF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Cn3ccnc3)cc2)c2scnc2C[C@@H]1C(=O)O 963131737 BAEIMXMOZKCAJU-MSOLQXFVSA-N 440.525 3.724 0 1 IHAF NC[C@@]1(c2ccc(F)cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963419550 UDUPIZMRZNIHOW-BKMJKUGQSA-N 443.478 3.661 0 1 IHAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(c2ccc3ccccc3n2)C1 1772590129 RTNBHTRPRSBFON-OAHLLOKOSA-N 430.512 3.592 0 1 IHAF CN(C)CC(C)(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21 1857545338 ULEWURLSYSOHEP-UHFFFAOYSA-N 431.544 3.753 0 1 IHAF COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCCCC3)c(O)nc2c1 8665018 BYYUZGUAGYIVFW-QHCPKHFHSA-N 444.539 3.949 0 3 IHAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c1 772057 OHCAQVYFNSBUJF-GJULWVSJSA-N 429.948 3.897 0 1 IHAF CCc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)NCc4ccc(C)cc4)c32)cc1 8604255 DNVPDNZSVHZABD-UHFFFAOYSA-N 428.536 3.991 0 1 IHAF CN(C)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2 14964743 AJLSRHGZNWABFF-UHFFFAOYSA-N 434.583 3.718 0 1 IHAF CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)N2CCN([C@H](C)CC)CC2)c1C 20356100 FZXRKZGUGCYGNS-GOSISDBHSA-N 425.573 3.891 0 1 IHAF COc1ccccc1NC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1 28523651 ZEKFQPATDFGTGI-IBGZPJMESA-N 436.478 3.824 0 1 IHAF C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)OCc1ccccc1 28824486 UQKHQHYWAJFGDY-SFHVURJKSA-N 445.523 3.763 0 1 IHAF Cc1c(Cl)cccc1NC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1 72177229 CMPKSJNPXRACAV-UXPWSPDFSA-N 438.915 3.685 0 1 IHAF CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)N)NC(=O)[C@@H](C)c2ccccc2)cc1 72316086 QCKPKLARKJPDIF-XUJKJYMVSA-N 439.600 3.926 0 1 IHAF O=C(OCCc1ccccn1)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081659 KWBPYIBOIHHOLX-KRWDZBQOSA-N 436.537 3.920 0 1 IHAF COc1cccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1 96169890 CBEKEXXVPGYQOI-UHFFFAOYSA-N 443.555 3.845 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(OC)cc1 146096638 FTGSRVJYFAJZAG-OXJNMPFZSA-N 425.529 3.533 0 1 IHAF Cc1ccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(OC(F)(F)F)c2)cc1 169707168 OVGQWYRPKRGRKL-OAHLLOKOSA-N 444.413 3.821 0 1 IHAF COc1cc(C#N)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21 205719623 TYWNGSSFIGWHOV-CYBMUJFWSA-N 442.522 3.743 0 1 IHAF CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1 225225250 RXLSFOOVMZRZMK-UHFFFAOYSA-N 442.375 3.734 0 1 IHAF CC(=O)OC[C@]12CC[C@H](OC(C)=O)CC1=CC[C@@H]1[C@H]3C[C@@H](OC(C)=O)C(=O)[C@@]3(C)CC[C@H]12 255228255 LSACNAKEVGIUQQ-LSHGYBQWSA-N 446.540 3.535 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc1 586931544 XSFFTMBNDDAPPK-UHFFFAOYSA-N 445.136 3.543 0 1 IHAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 586949894 FQTSTUQERWKIRA-UHFFFAOYSA-N 441.534 3.743 0 1 IHAF CC(C)(C)OC(=O)N(Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C[C@H]1CCCO1 587197524 QCDOZTKQURYPPS-SECBINFHSA-N 435.834 3.893 0 1 IHAF CC1=C(c2ccc3nc([C@H](NC(=O)c4ccccc4)c4ccccc4)[nH]c3c2)NNC(=O)C1 587222951 MLCNYHMYZUECRN-XMMPIXPASA-N 437.503 3.838 0 1 IHAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)CC2=O 587477433 REICGVOXYUDAAM-VFNWGFHPSA-N 443.544 3.796 0 1 IHAF O=C(O)CCC(=O)NC[C@@]1(c2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587505264 MCFAFWHQSQERED-XMMPIXPASA-N 443.446 3.685 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581410 HKGXMKJXCYZEPW-WSNOQYBDSA-N 445.471 3.699 0 1 IHAF O=C1C[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CN1c1ccccc1 587660271 DZMSQYBRTCOSFA-QGZVFWFLSA-N 427.435 3.896 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587692886 IETSYJZKOJBUIQ-YYSFKGJASA-N 427.701 3.729 0 1 IHAF COc1cc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)O 587792391 KSQGKIHNMCIPIK-BIBXISHDSA-N 438.293 3.858 0 1 IHAF CC(C)(C)OC(=O)N[C@H]([C@@H]1CCCOC1)[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962705821 FHMRQFUHBOCQQA-SPUZQDLCSA-N 442.478 3.693 0 1 IHAF C=CN1CC[C@H]([C@@]2(c3ccc(OC)cc3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)C1=O 962762610 JRBZWQXOWCLVQG-MZKRTTBSSA-N 444.453 3.577 0 1 IHAF CCn1c(C2(O)c3ccccc3Oc3ccccc32)nc2ccc(C(=O)NC[C@@H](C)O)cc21 1857588623 DXEGNYUHSJDTDN-MRXNPFEDSA-N 443.503 3.557 0 1 IHAF CC(=O)NCCN(Cc1ccccc1)C(=O)c1nn(C)c2c1COc1ccc(C3CC3)cc1-2 1857614396 KLTWDTANPBFDIR-UHFFFAOYSA-N 444.535 3.635 0 1 IHAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 2489498 RKCZPRKMPFBBLP-KAGYGMCKSA-N 429.605 3.662 0 1 IHAF CCCCCCC1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCCOC 4214022 XQAYTTKSDSFDNQ-VQTJNVASSA-N 436.549 3.879 0 1 IHAF COC(=O)c1cc(NC(=O)c2cnc3c(n2)C(C)(C)CCC3(C)C)cc(C(=O)OC)c1 26826705 LDURQVLXZRODNX-UHFFFAOYSA-N 425.485 3.651 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 28883271 RSHUECPBXOMFTQ-DJASPMHUSA-N 425.978 3.606 0 1 IHAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2cnco2)c(Cl)c1 43025652 SRPWSAQQZHADIW-OAHLLOKOSA-N 437.883 3.551 0 1 IHAF Cc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccccc1 43553264 INXGINIDTDLNDD-AVSVUMOISA-N 428.598 3.574 0 1 IHAF biogenic O=C(c1cc(Cl)cc(Cl)c1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O 72123519 LCJWQGQFJNCJIC-UHFFFAOYSA-N 439.682 3.807 0 1 IHAF COc1ccccc1CCNc1nc(NCCCCCO)nc2cc(OC)c(OC)cc12 82127830 FOHOGFJTILNGHD-UHFFFAOYSA-N 440.544 3.885 0 1 IHAF O=C(c1cccc(F)c1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCCC1 95796648 JSXPQFTUYQRARG-XZOQPEGZSA-N 436.527 3.588 0 1 IHAF COc1cccc(CN2CC3(CCN(C)CC3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)c1 95865413 JGOJCOQZRJDMSW-HSZRJFAPSA-N 435.568 3.698 0 1 IHAF CC(C)(C)c1nc(-c2ccnc(N)n2)c(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)[nH]1 96174568 DKTRDLWKMZIANJ-UHFFFAOYSA-N 438.916 3.577 0 1 IHAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)CCC2 101031968 XHPNQUYPNWDBOK-SZPZYZBQSA-N 429.472 3.671 0 1 IHAF COc1cccc2c1[C@H]1CCN(CCCCNC(=O)C3=Cc4ccccc4CN3)CC1=N2 101210216 ULYVPXBJTVSSBH-FQEVSTJZSA-N 430.552 3.611 0 1 IHAF O=C(CSc1nc2nncc-2c(O)n1-c1cccc2ccccc12)NCc1ccco1 103976085 SYCZCBYFMWISBD-UHFFFAOYSA-N 431.477 3.627 0 1 IHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC(C)C)cc2)o1 169687273 MWWMDOGNYUXOPX-VXKWHMMOSA-N 449.507 3.614 0 1 IHAF Cc1ccc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(=O)(=O)CC(C)(C)C)C2)n1 169700175 QUTDVGIAVRPCRG-INIZCTEOSA-N 442.589 3.581 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H](NC(C)=O)CC2 202731922 POZVSLDMQOSFMI-LOSJGSFVSA-N 442.625 3.726 0 1 IHAF COc1cc(OCCO)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204145039 RFJKJMVXZQNREI-UHFFFAOYSA-N 445.523 3.958 0 1 IHAF CC(=O)N1CCC[C@@H](n2cc(-c3cnc(-c4cccc(-c5cnn(C)c5)c4)nc3)cn2)C1 206539203 KJTBHSRNBSOMFM-HSZRJFAPSA-N 427.512 3.591 0 1 IHAF COc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)c1 226010187 KBBNROGLNJFMBH-UHFFFAOYSA-N 437.809 3.542 0 1 IHAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2c(Cl)c(Cl)cnc2[nH]1 587121001 NBEGJVPNRXYQEH-UHFFFAOYSA-N 431.205 3.689 0 1 IHAF CS(=O)(=O)C[C@@]1(c2cccc(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329016 BSPVFTMBRYXALN-GGAORHGYSA-N 444.455 3.969 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(Br)c(O)nc1/C=C/N(C)C)O2 587379207 ZYUGTMVJYCSLRP-RRFGBZISSA-N 432.318 3.853 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(N3CCC(C)CC3)nc3ccc(C)cn3c1=O)O2 587396121 WZDLQPQUQYUGNP-HXUWFJFHSA-N 432.524 3.836 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1c(Br)cccc1N1CCOCC1)[C@@H](C2)C3=O 587412200 HYWLVHVFWVILFQ-QKKBWIMNSA-N 430.298 3.783 0 1 IHAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1 587432177 UJBBDUMZXSLAHJ-UZUQRXQVSA-N 447.443 3.548 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CN2C(=O)CCC2=O)(c2ccccc2F)N1 587725007 BABXNVXBRYNQMU-XUSGNXJCSA-N 449.295 3.654 0 1 IHAF CC(C)N1C=C(C(=O)O)[C@]2(N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962988098 FHYQRBYENRBENQ-OPAMFIHVSA-N 448.853 3.658 0 1 IHAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1OCC(C)(C)CO1 1772607003 WWIWZCDHJZXPIE-UHFFFAOYSA-N 432.521 3.621 0 1 IHAF COc1cc(C(=O)N[C@@H](c2nc(C(=O)NC3CCC3)cs2)C(C)C)cc(OC)c1OC 1772651239 VERUYKPTXMWWDV-GOSISDBHSA-N 447.557 3.578 0 1 IHAF CCCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1 1857545705 XBFGPIAOEMLPBW-UHFFFAOYSA-N 440.555 3.569 0 1 IHAF COc1ccc2cc1Oc1cc(ccc1OC)CC[C@H](N(CCO)CCO)CCCC2 1857608490 CRVKODSHAZKDMC-OAQYLSRUSA-N 429.557 3.810 0 1 IHAF Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2CC2COC2)c1=O 1857757165 ZFBVAHZZAFBWQT-UHFFFAOYSA-N 436.512 3.968 0 1 IHAF CC(=O)O[C@@H]1[C@H](C=Cc2ccccc2)O[C@@H](CC=C[C@@H]2CC=CC(=O)O2)C[C@H]1OC(C)=O 2356337767 BZDVLYSISKBBJQ-LEKAPFLCSA-N 440.492 3.539 0 1 IHAF CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@@H]2CC[C@H]3C(C)(C)[C@H]4C[C@]32C1=C[C@H]4OC(=O)C=C(C)C 2356380541 JQLIAXTXXMKSKB-IGUBKNHMSA-N 432.513 3.672 0 1 IHAF CCONC(=O)c1cc(Nc2ncnn3cc(C(=O)OCC)c(C(C)C)c23)c(F)cc1F 13645269 IMJDWAAISYUCKT-UHFFFAOYSA-N 447.442 3.733 0 1 IHAF Cc1ccccc1CNC(=O)CCCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 20563618 DLCGECXIKUPZGX-UHFFFAOYSA-N 429.524 3.604 0 1 IHAF N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 25968123 TUWZVCKUYHWNBJ-ZCYQVOJMSA-N 433.596 3.833 0 1 IHAF CC1(C)CC(=O)N(CCCCN2CCN(c3ncccc3-c3ccccc3)CC2)C(=O)C1 27711667 WXONACZIXYFYMN-UHFFFAOYSA-N 434.584 3.826 0 1 IHAF O=C1COc2ccc(OC[C@@H]3CCCN(CCOc4cccc5ncccc45)C3)cc2N1 28346462 GSVHGSRBVFHNTM-GOSISDBHSA-N 433.508 3.736 0 1 IHAF CNC(=O)c1cc(CNc2ccsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1 28951846 CXDOYTGMCAHUID-UHFFFAOYSA-N 446.435 3.689 0 1 IHAF CONC(=N)c1ccc(OCc2cccc(COc3ccc(C(=N)NOC)cc3)c2)cc1 43123171 BQKBZANMNZBQQS-UHFFFAOYSA-N 434.496 3.797 0 1 IHAF O=C(O)C[C@H](NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc2ccccc12 58538349 DDZWFSAIDPIZCE-QHCPKHFHSA-N 445.519 3.536 0 1 IHAF Cc1n[nH]c2c1[C@@H](c1cc(Br)cc(Br)c1)C1=C(COC1=O)N2 71295828 MCNSAGOLQNFVQD-GFCCVEGCSA-N 425.080 3.611 0 1 IHAF COc1ccccc1CCNc1nc(NC[C@@H]2CCCO2)c2cc(OC)c(OC)cc2n1 82119796 UOCAOKFXEJQMBD-KRWDZBQOSA-N 438.528 3.901 0 1 IHAF COc1ccc(OC)c(CCNc2nc(N3CCC(N4CCCC4)CC3)ncc2C)c1 82204367 UFJUFHKILCURTQ-UHFFFAOYSA-N 425.577 3.521 0 1 IHAF COc1ccc2c(c1)CC[C@@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)n1 96168404 FNZBCPXUDIYPTM-QFIPXVFZSA-N 446.473 3.745 0 1 IHAF O=C(c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC(C(=O)N2CCCCC2)C1 144746888 SUYPIHOWDKGERG-HSZRJFAPSA-N 444.453 3.550 0 1 IHAF CC(=O)N1C(=O)SC[C@H]1[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)/C=C/CC/C(C)=C/C(=O)O2)O1 169291025 LNEREMNREKXZQC-KKXJVXQASA-N 437.558 3.562 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnnc4ccccc34)c2)c2cncnc21 169707952 FWSKSIXCMWAEJR-UHFFFAOYSA-N 437.463 3.834 0 1 IHAF COc1cc(OC)cc(N(C[C@@H]2C[C@H]2CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 199821782 MPXSKHFKEUVGAU-IRXDYDNUSA-N 445.523 3.814 0 1 IHAF O=C(NCc1ccc(F)cc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1 299869554 UYVUPALZJGADAQ-QHCPKHFHSA-N 436.874 3.756 0 1 IHAF CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@]45C3=CC(=N)c3ccccc35)cc2c1 473135905 VRVAJUSXDHCQNV-QUGAMOGWSA-N 426.520 3.787 0 1 IHAF COc1cc(OC)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 586950643 ILCOHRUYEWQNQI-UHFFFAOYSA-N 430.530 3.512 0 1 IHAF COc1ccc2nc(-c3ccc(Cl)c(NC(=O)CSc4nccn4C)c3)[nH]c2n1 586963342 IGUHSAFTKDRXPV-UHFFFAOYSA-N 428.905 3.751 0 1 IHAF CC(=O)N[C@H](Cc1nc2cc3c(cc2[nH]1)OCCCO3)c1ccc(Br)cc1 586985140 KNMWHFFNFJRVCB-OAHLLOKOSA-N 430.302 3.907 0 1 IHAF COC(=O)c1cc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1OC 587119099 VQOJNFAWYZWYHR-UHFFFAOYSA-N 447.211 3.579 0 1 IHAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2c1 587170077 NWCGHHRPGDTELO-FQEVSTJZSA-N 439.468 3.557 0 1 IHAF CC(C)(C)OC(=O)NCc1ccc(-c2nc3c(S)nc(S)nc3[nH]2)c(C2CC2)n1 587231877 GYJNYUQAFJGKAG-UHFFFAOYSA-N 430.559 3.894 0 1 IHAF CC(C)(C)OC(=O)N1CCOC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347952 VVOLNICZNXCXBO-RDPSFJRHSA-N 443.471 3.896 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12[C@@H]1COC[C@H]2CN(Cc2ccccc2)C1 587591087 DUVZFIKLMJGNIL-FMWAUHEISA-N 443.499 3.871 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(C)(=O)=O)(c2ccc(F)cc2)N1 587737776 ZUJSESGJDRYXLR-ADLMAVQZSA-N 430.314 3.550 0 1 IHAF C/C=C/C/C=C\CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745442 FSCKNJANMHELFM-DJYLBQFTSA-N 437.353 3.873 0 1 IHAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(CC[C@H](c2ccc(F)cc2)c2ccco2)c1OC 587945947 PTPITHCVSMSZSB-AEFFLSMTSA-N 445.443 3.888 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc([C@H]3CCC(F)(F)C3)n2)cc1OC(F)F 653679830 ZMGKKKREYUEXAS-DRZSPHRISA-N 439.413 3.603 0 1 IHAF CCN1CC[C@@]2(c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)[C@@H](C(=O)OC)C1 961782862 ZYHFMBYXNVBFLM-CJFMBICVSA-N 443.588 3.548 0 1 IHAF COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc([S@](C)=O)n1 1857603126 XKAHTCZRKJCFJE-YTTGMZPUSA-N 445.548 3.886 0 1 IHAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1 36387747 KPVGPMQAKSWPEA-UHFFFAOYSA-N 449.939 3.740 0 3 IHAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)c1cccc2ccccc12 61904005 APGPVFSOPXVLNO-QFIPXVFZSA-N 442.924 3.603 0 3 IHAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NC[C@@H]1CCCO1)CC1(CCCCC1)O2 5071205 RKCZPRKMPFBBLP-CBQOVEMMSA-N 429.605 3.662 0 1 IHAF CC[S@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@H](C)C(C)(C)O)n2)cc1 13982710 BIOJVWLNPPOUGW-QYOLQKOISA-N 442.383 3.980 0 1 IHAF O=C(Nc1nc(C2(C(=O)O)CCOCC2)cs1)c1cccc(COc2ccccc2)n1 28465393 HUPJRDIHUOBVPN-UHFFFAOYSA-N 439.493 3.502 0 1 IHAF CC(=O)NCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C 29038328 YLQWQDKNMRXXIZ-UHFFFAOYSA-N 427.555 3.607 0 1 IHAF NC(=O)c1ccc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)nc1 29126318 IKDXPKXHVVANIB-UHFFFAOYSA-N 432.867 3.658 0 1 IHAF COc1ccccc1N1CCN(CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 72172265 PGGAKENNUWLOBA-UHFFFAOYSA-N 449.595 3.920 0 1 IHAF CC(C)n1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205106 NWAFBKKBZREQKQ-IBGZPJMESA-N 430.508 3.986 0 1 IHAF O=C(N[C@@H]1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95581744 UNPGYBTZVNFXBS-OAQYLSRUSA-N 427.435 3.711 0 1 IHAF O=C(N[C@H]1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95581745 UNPGYBTZVNFXBS-NRFANRHFSA-N 427.435 3.711 0 1 IHAF CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCc1ccccc1 101120325 LADNAEWLSHXITL-MVOZIGHISA-N 445.607 3.896 0 1 IHAF CCOC(=O)c1oc2ccc(S(=O)(=O)Nc3c(O)oc4ccccc4c3=O)cc2c1C 103568167 VLKADESYVUOLIT-UHFFFAOYSA-N 443.433 3.531 0 1 IHAF Cn1c(N2CCO[C@H](c3cccc(-c4nccs4)c3)C2)nc(-c2ccncc2F)cc1=O 113090539 GQIXDRUJMHFLKZ-FQEVSTJZSA-N 449.511 3.683 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(F)c3F)C(C)(C)C2=O)cn1 116676700 NNSSWVZALNMQNM-UHFFFAOYSA-N 429.427 3.562 0 1 IHAF C/C=C(/C)C(=O)OCC1=CCC[C@@H]2[C@@]1(C(=O)O)CC[C@@H](C)[C@@]2(C)CCC1=C[C@@H](O)OC1=O 140091416 AWOYIEKZALIOEL-WRKMGEQLSA-N 446.540 3.921 0 1 IHAF COc1cc([C@@H]2Oc3cc([C@H]4CC(=O)c5ccccc5O4)ccc3O[C@@H]2CO)ccc1O 169356434 JSHOVYZEPZPJOC-SDUSCBPUSA-N 434.444 3.981 0 1 IHAF COc1ccccc1[C@H]1[C@@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696526 WINOGBIGQXJWOP-PMACEKPBSA-N 435.505 3.712 0 1 IHAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@H](C)C(F)(F)F)n1)c1ccc(CO)c(F)c1 226127097 KTKQDRRLZACGRQ-AMJWSMQMSA-N 446.376 3.944 0 1 IHAF CC[C@@H](c1nc2cc(Br)cnc2[nH]1)n1cc(I)c(C)n1 587184583 CXRMFJFAMUUVFF-NSHDSACASA-N 446.090 3.829 0 1 IHAF CCOC(=O)CCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587346495 RRWYKQZGMHGDTC-JOCHJYFZSA-N 427.472 3.678 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(O[C@H](C)C(=O)O)c(Br)c1)[C@@H](C2)C3=O 587414142 SZPCLPJTTIDZKY-KLSHDWIQSA-N 433.254 3.798 0 1 IHAF Cc1c(-c2cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)no2)cnn1C 587661480 PLKFDTGLWUKCBG-UHFFFAOYSA-N 429.411 3.588 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccnc(C(=O)O)c3)c(=O)c3ccccc23)c(O)c1 587665142 NAUYXPHAGAKGQR-UHFFFAOYSA-N 430.464 3.698 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2cccc(F)c2)N1 587727172 AVVRWTCQTYMZMM-VOJFVSQTSA-N 430.314 3.550 0 1 IHAF CCOC(=O)CCCC(=O)NCCC[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587755852 PRUMBAUZOIJBGG-UGSOOPFHSA-N 443.357 3.793 0 1 IHAF O=C(Cc1nc2c(I)cnc(Cl)c2[nH]1)OCc1ccccc1 587781054 CUQCZCPWWVHBHF-UHFFFAOYSA-N 427.629 3.502 0 1 IHAF CC(C)c1noc(-c2ccc(NC(=O)CCC[C@@H]3NC(=O)[C@@H]4CCCC[C@@H]4N3)cc2)n1 618014570 CUSZAILGTVTFPT-QYZOEREBSA-N 425.533 3.573 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)N1 963232562 OOAPEDFVJIUYBM-QZTJIDSGSA-N 428.370 3.698 0 1 IHAF CN1Cc2c(C3=C[C@@H]4CN(S(C)(=O)=O)C[C@@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772599284 YXWNFIWCNOTXMR-CABCVRRESA-N 438.528 3.614 0 1 IHAF CC(=O)N1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCCCc2ccccc2)CC1 1857570252 SOSLTYYXGHBKIC-UHFFFAOYSA-N 435.524 3.901 0 1 IHAF Cc1cc(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)on1 12029166 XVANTCTXWWDJOQ-UHFFFAOYSA-N 440.507 3.922 0 1 IHAF COC(=O)c1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1 13761466 JDCWQSVRRACVNZ-SANMLTNESA-N 444.439 3.600 0 1 IHAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCC4)CC(=O)N23)c1 26771793 APWUDJAWEKHNEF-RDGATRHJSA-N 429.520 3.804 0 1 IHAF biogenic Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(N)=NC3=O)cc1)O2 27426233 CAEMWTIZSYCXJB-NTKDMRAZSA-N 440.565 3.979 0 1 IHAF CC1(C)CC[C@@H](COc2ccc(OC(F)(F)F)cc2)[C@H](Cn2cncn2)[C@@H]1OCCO 29486231 REJAKGMXVWSVSA-SNRMKQJTSA-N 443.466 3.686 0 1 IHAF Cc1oc(-c2ccccc2Br)nc1C(=O)N(CC(=O)O)Cc1ccccn1 40936293 DJQYUFUGUCKIEX-UHFFFAOYSA-N 430.258 3.535 0 1 IHAF CCc1nc(C(=O)N2CCC[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)C2)cs1 82069387 KTABNCZLYHZXGM-CQSZACIVSA-N 441.475 3.773 0 1 IHAF O=C(N[C@@H]1CCCCNC1=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82074793 ALTLQWKLFZZROP-GFCCVEGCSA-N 435.324 3.778 0 1 IHAF Cc1cc(Cl)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(F)nc(F)c2)c1 84741933 CVZNEBIFDUSESP-UHFFFAOYSA-N 433.842 3.574 0 1 IHAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1ccccc1 95893853 DSMWEWAIAIITAC-SONWIMMPSA-N 445.494 3.776 0 1 IHAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@@H]1c1ccccc1)C(Nc1ncnc3ccoc13)=NC2 96172482 KRIFDJFWVUROML-BEFAXECRSA-N 428.496 3.703 0 1 IHAF CC(C)(C)C(=O)N1CCC2(CC1)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CCO2 103230971 QREFQTAYYYVYBN-UHFFFAOYSA-N 427.467 3.977 0 1 IHAF COc1ccc(Nc2ncc(CNc3ccncc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113151596 VQFAKNRYOGLEIG-UHFFFAOYSA-N 439.483 3.878 0 1 IHAF C[C@]1(c2cc(NC(=O)c3ncc(C(F)(F)F)cc3F)ccc2F)N=C(N)OC[C@@H]1F 169702948 VKXYNXCIQGNMMI-SUMWQHHRSA-N 432.324 3.529 0 1 IHAF Cc1ccc(S(=O)(=O)C(F)(F)F)cc1-c1ccc(F)c(CN[C@@H](CO)C(C)C)n1 204417512 MRAJWDBLDCASJZ-SFHVURJKSA-N 434.455 3.596 0 1 IHAF Cc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1 205635355 GVFHAMTUCCAPNZ-RKVPGOIHSA-N 447.511 3.760 0 1 IHAF Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C[C@H](C)O[C@@H]3c2ccc(Cl)o2)c1 209512048 OZIRLIITHWTWGN-YEJXKQKISA-N 439.899 3.769 0 1 IHAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C(C)(C)[C@H]2[C@@H]3[C@H](C)CC(=O)[C@H]2[C@]3(C)[C@@H]1O 238776243 GWIHCVOQQVSWBT-OVNQUNLBSA-N 432.557 3.621 0 1 IHAF CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)ccc(-c5ccccc5F)c4c3c2)CC1 473112694 GBFQYGFQZOPXOV-UHFFFAOYSA-N 430.483 3.614 0 1 IHAF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 586915603 GCPDBFRRUPTMLS-XDHUDOTRSA-N 429.480 3.839 0 1 IHAF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C(=O)OC)ncc3[nH]2)c1 587048214 GXYIWQGSWWZKTI-UHFFFAOYSA-N 443.891 3.708 0 1 IHAF CCOC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OCC)c2nc3cccc4c3c(c21)-c1ccccc1C4=O 587106180 ITKHOKRCCZQFFW-IIBYNOLFSA-N 443.455 3.712 0 1 IHAF CCOC(=O)N1CCN([C@H](C)[C@]2(c3cccs3)CC(=O)c3cc(C)cc(N)c3O2)CC1 587415116 XDCNIAQVYBQFAJ-MWTRTKDXSA-N 443.569 3.662 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1=O 587582712 NRJOIFYTFDUDAG-HMHJJOSWSA-N 428.444 3.636 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3ccc(C(=O)OC)cn3)c(=O)c3ccccc23)c(O)c1 587665110 MDVBPBGQGWLELT-UHFFFAOYSA-N 444.491 3.786 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2[nH]cnc2C(=O)O)N1 587789067 BPSMDGMAFGXHHW-BIBXISHDSA-N 430.277 3.836 0 1 IHAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C34CCC(CC3)CC4)n2)cc1OC(F)F 653686447 CZIZBDAZKMRDCJ-QLNBSQDASA-N 443.498 3.922 0 1 IHAF Nc1c2c(nc3c1[C@@H](c1ccc(Cl)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2 1857763393 SYOXVCZFGRBDJP-OAQYLSRUSA-N 430.895 3.613 0 1 IHAF O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C4CCCCCC4)C3=O)CC2)cc1 1911585263 YCNULWYEDPGPFZ-UAPYVXQJSA-N 428.485 3.588 0 1 IHAF CC(=O)O[C@@H]1C(C)=CC[C@@H]2C(C(C)C)=CC(=O)O[C@@]2(C)CCC(C)=C2OC(=O)C[C@]21O 2356463717 JRKKTRKUMGTMCG-OLOOCYQZSA-N 432.513 3.514 0 1 IHAF CC(C)=CCCC(C)=CCC[C@@]1(C)Oc2c(c(O)cc3c2CN(CC(=O)O)C3=O)C[C@H]1O 2356786351 ANTNWUJILMFTJJ-PXDATVDWSA-N 443.540 3.960 0 1 IHAF COc1cccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)c1 8608418 TVANZFQJMKQXMD-UHFFFAOYSA-N 439.537 3.739 0 3 IHAF CC1(C)CCc2cc([C@@H]3Oc4c5c(cc(O)c4C(=O)[C@H]3O)OC(C)(C)CC5)c(O)cc2O1 15216501 SUOZNAKMRAJWAA-GGAORHGYSA-N 440.492 3.982 0 1 IHAF biogenic COC(=O)[C@@H]1C[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CCC1=O 28522044 DRCHMALUAJMADT-QRWLVFNGSA-N 442.867 3.830 0 1 IHAF C[C@@H]1CN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@@H](C)N1 29048380 JHUJONPWZQSLDC-VIYUYKEISA-N 442.519 3.856 0 1 IHAF Cc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3 29409604 OTMXEXFNBBQFGE-BQRPEJFJSA-N 428.532 3.881 0 1 IHAF Cc1ccc2c(OCCCN3CC(COc4ccc5c(c4)NC(=O)CO5)C3)cccc2n1 40410343 FLDHGZLVJPCEQH-UHFFFAOYSA-N 433.508 3.654 0 1 IHAF COc1ccc(Cn2cc(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1Br 58590528 IWLGJTNBZCWEBJ-UHFFFAOYSA-N 434.290 3.790 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1 66166388 RFHWGLQCIASUGA-QHCPKHFHSA-N 437.584 3.729 0 1 IHAF CCC[C@H](NCc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71340447 YEDJGIAMRHLBCX-FQEVSTJZSA-N 433.547 3.889 0 1 IHAF CN1CCN(C(=O)CN[C@@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 73240809 ACGHLMNRRAVGJC-PZJWPPBQSA-N 435.465 3.731 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)OC[C@@H]2CCCN2C)C(C)C)cs1 82070410 CGPAIDPJEMJJTP-JXFKEZNVSA-N 445.585 3.601 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)C1CCCCC1)CC31CCN(C)CC1 95793776 YOAYEAXGOAXKCR-JOCHJYFZSA-N 439.600 3.606 0 1 IHAF CN1c2ccc(Br)cc2[C@@H]2[C@@H](CCN2C(=O)Nc2ccc(F)cc2)[C@H]1CO 95878126 GRWHDEVQXYWGPB-IPELMVKDSA-N 434.309 3.994 0 1 IHAF COc1ccccc1NC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCC1 95894067 SYOZJVNHLARLHX-GIWBLDEGSA-N 435.524 3.593 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@H]2C 119248731 AEDBOXCTQDATMF-JZHXHHBSSA-N 446.628 3.944 0 1 IHAF in-man COc1cc(S(=O)(=O)c2cccc(OC(F)F)c2)cc2c3c(n(C)c12)C[C@@H]1CC[C@H]3N1 145964148 YBQGQCINTGKIEN-YVEFUNNKSA-N 448.491 3.970 0 1 IHAF C[C@]1(c2cc(NCc3nn(C(F)F)cc3Cl)ccc2F)N=C(N)COCC1(F)F 169702882 JQFSKBFJRFOZRE-MRXNPFEDSA-N 437.800 3.921 0 1 IHAF COc1cc(-c2cn([C@@H]3C[C@H]([Si](C)(C)C)CCNC3=O)nn2)ccc1-n1cnc(C)c1 170160213 MFJXWLTXBCRHSJ-YLJYHZDGSA-N 438.608 3.607 0 1 IHAF N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cnc1N1CCCC1 221244363 NTVRZMSHMBBBMO-UHFFFAOYSA-N 427.512 3.591 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345426 FJONKGROJFNBBA-VWNXMTODSA-N 444.455 3.926 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587703838 HHJGOIFJFDHTFM-FVMDXXJSSA-N 434.231 3.621 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC(=O)C(F)(F)F)(c2cnn(C)c2)N1 587706206 PBGZWHMOWQZCKW-XXFAHNHDSA-N 434.231 3.621 0 1 IHAF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1cncn1 587757217 GHCYKRBGRUFFNH-MPBGBICISA-N 431.309 3.860 0 1 IHAF COc1ccc(I)cc1[C@H]1N[C@H](C)Cc2c(OC)ccc(OC)c21 963629391 BEFZCBCXEMWDLZ-NSPYISDASA-N 439.293 3.941 0 1 IHAF Cc1nc(-c2ccc(Cc3cc4c(cc3C)CCN([C@H]3CCOC[C@@H]3O)C4=O)cc2)co1 1772652395 NDOLWASDSHUIFB-DQEYMECFSA-N 432.520 3.697 0 1 IHAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C[C@@H]2C)cnn1-c1nc(O)c2sccc2n1 1857618167 OPGKMOIMGLFBHX-GXSJLCMTSA-N 425.436 3.694 0 1 IHAF CC1([C@H]2CC[C@@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4[C@H]4C[C@@]23C(=O)O4)OCCO6)OCCO1 2356710767 SPCOYRJFXKKGPF-LOYWARPOSA-N 432.557 3.667 0 1 IHAF Cc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)cc1 9692591 JEBQAKZNURSDBG-IBGZPJMESA-N 438.534 3.658 0 1 IHAF Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(Cc3ccco3)CC(=O)N12 15955642 WKXAEZOMOOQBKK-RDGATRHJSA-N 425.488 3.954 0 1 IHAF biogenic Cc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1 28703552 RWCLQKOEQQUIAH-OAQYLSRUSA-N 440.507 3.866 0 1 IHAF CC1=C(C(=O)O)[C@@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)NC(=O)N1 28706712 SUQBZXDKAQOCKW-JOCHJYFZSA-N 433.464 3.714 0 1 IHAF COc1cc2nc(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC 28713900 LHLZWQUFUNHDHT-VQTJNVASSA-N 447.539 3.503 0 1 IHAF CCCCCCOc1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1 43020732 VTRRDNGOZAXJBG-UHFFFAOYSA-N 438.634 3.803 0 1 IHAF Cc1ccc(-c2ccc(S(=O)(=O)Nc3cc(N4C[C@H](C)N[C@H](C)C4)ccc3O)cc2)o1 43103786 YNAXIFRPLPDIKY-IYBDPMFKSA-N 441.553 3.948 0 1 IHAF CN[C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O 64654153 IXLIUXUGZNWEAQ-RXVVDRJESA-N 446.551 3.614 0 1 IHAF CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 73240807 ACGHLMNRRAVGJC-CTNGQTDRSA-N 435.465 3.731 0 1 IHAF CS(=O)(=O)Nc1ccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c2c1 95578574 CHYLBWWOFBNLRH-UHFFFAOYSA-N 425.554 3.677 0 1 IHAF CCN(CC)CCNC(=O)c1ccc(Nc2ncc(C)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 139821112 BQKTYXIEHCEMMR-UHFFFAOYSA-N 448.575 3.944 0 1 IHAF O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2)cc1 142996401 JMTXUTAREOGONG-YIXHJXPBSA-N 430.489 3.752 0 1 IHAF Cc1nc(N[C@@H](C)c2cccc(OC[C@@H](O)CO)c2)cc(-c2ccc3ncsc3c2)n1 205336636 VVSKAJRUQNMWDK-KSSFIOAISA-N 436.537 3.967 0 1 IHAF Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1 207232101 CLNBNNLIQKCYKZ-UHFFFAOYSA-N 435.507 3.570 0 1 IHAF CS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2ccc3c(c2)OCCO3)cc1 299836705 HMHXVDCLXRSDCH-OAHLLOKOSA-N 426.416 3.731 0 1 IHAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(Br)c(F)c(F)c3[nH]2)s1 587024070 MTYYNZGDXUXRCH-UHFFFAOYSA-N 446.277 4.393 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(C(=O)Nc3cc4c(cc32)OCCO4)[C@@H]1c1ccc(F)cc1 587352853 YMAIQTGRYPTOFJ-ZJSXRUAMSA-N 433.391 3.509 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4cc(CC(=O)O)ccc41)[C@@H](C2)C3=O 587452432 USAPWYYKYNYJLH-FNZWTVRRSA-N 426.424 3.558 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(OCC(=O)N(C)C)c2)N1 587742333 QTLHWMKIPIHTFU-ASSNKEHSSA-N 435.337 3.853 0 1 IHAF Cc1nc(N2CCOCC2)sc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587850369 DOCYNDBRKNEUCE-MGPLVRAMSA-N 426.355 3.813 0 1 IHAF CC(=O)Oc1ccccc1CCC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C 653827661 DDERMTUYAZJWPE-QFIPXVFZSA-N 436.460 3.976 0 1 IHAF COc1nc(N2CCCC2)ccc1[C@@]1(C)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962632086 GIJKGPLQTKBMPM-CLJLJLNGSA-N 446.551 3.601 0 1 IHAF CC(C)(C)OC(=O)n1cccc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962648272 ZDYTVPLDGDVDIK-GDBMZVCRSA-N 426.391 3.858 0 1 IHAF CC(C)(C)OC(=O)N1CC(C)([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)C1 962656612 BLQDJEHFJXYUFD-HOYKHHGWSA-N 425.529 3.632 0 1 IHAF CC1=C[C@@]2(N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)c2cccc(F)c2N1CC(=O)O 962760095 CXGIPWHNUQVCLZ-UTKZUKDTSA-N 434.389 3.523 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccccn2)([C@H]2CCCO2)N1 963199159 PMSHHGJTKSMCHC-OHNRDTAOSA-N 426.822 3.775 0 1 IHAF COc1ccc(-c2oc3c(OC)c(OC)cc(O[C@@H](C)CN(C)C)c3c(=O)c2O)cc1 1772574745 QUEWPKGOYLMBCG-ZDUSSCGKSA-N 429.469 3.520 0 1 IHAF CNCC[C@@H](NC(=O)c1ccc(-c2ccc(F)c(Cl)c2)[nH]1)c1nc(C)c(CO)s1 1772575521 YSSMQVOMTKXDSE-QGZVFWFLSA-N 436.940 3.812 0 1 IHAF Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1cccnc1)n2CCN1CCOCC1 1772647417 IDTNUMFNBPLSLU-UHFFFAOYSA-N 431.540 3.821 0 1 IHAF CCN(CC)C(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1 1857774906 SUOAVLWSWBBIOE-UHFFFAOYSA-N 426.948 3.969 0 1 IHAF COc1cc(-c2c([C@@H]3O[C@H](O)[C@@H](C)[C@@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 2356396310 GZYLTJGRDTUFTD-MAAXDPAOSA-N 434.485 3.764 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 2356521932 RFZYDTSHASTECG-QZDXFELASA-N 446.628 3.801 0 1 IHAF COc1ccc2c(c1)[C@H](NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2 13586517 DEWYNIPJGKJHFN-HSZRJFAPSA-N 437.584 3.800 0 1 IHAF NC(=O)CCCC[C@]1(c2ccccc2)CC(=O)[C@H](SCCc2ccccc2)C(=O)O1 13766523 NNDAUEZKYMUEKL-LADGPHEKSA-N 425.550 3.788 0 1 IHAF COc1cc2c(cc1OC)[C@@H](COCCN1CCN(c3ccc(F)cc3)CC1)OCCC2 26003285 XGCVXDUYQSPYGY-RUZDIDTESA-N 444.547 3.686 0 1 IHAF CN1CCN(CCN2CCN([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O 26296470 OJVLTRBLPKFAOC-ISKFKSNPSA-N 440.538 3.527 0 1 IHAF C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1 38324650 WSSGFZYQWZJJNG-IBGZPJMESA-N 443.547 3.806 0 1 IHAF O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1 45357049 KSXBJBDPHYBSET-UHFFFAOYSA-N 434.439 3.971 0 1 IHAF CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2[nH]1 71316415 VFIWMJNJFABHOD-UHFFFAOYSA-N 439.825 3.980 0 1 IHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCC3CCCCC3)cs2)c1 82082974 KVIDEEUYORESRP-CQSZACIVSA-N 431.558 3.642 0 1 IHAF O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95664922 RMLKPFSGQRLKOY-JBRSBNLGSA-N 445.494 3.696 0 1 IHAF CC(C)(C)C(=O)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccccc2)c1 169685403 IEWIYGYAARPJGT-GOSISDBHSA-N 430.508 3.843 0 1 IHAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2)cc2cnc(Nc3cccc4[nH]ccc34)nc21 198737731 JFYFAAGDHKAZEG-UHFFFAOYSA-N 449.467 3.525 0 1 IHAF Cc1cc(C(=O)N2CC[C@H]2c2nc(-c3cccc(F)c3C)no2)c(-n2nccn2)cc1C 218093394 YJLVUGVRJGAYCT-IBGZPJMESA-N 432.459 3.969 0 1 IHAF C[C@H](CO)NC(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224805272 MCCHDDPIDNGSIN-LLVKDONJSA-N 434.393 3.661 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c2c1 586916741 OALMMFINXVAOEX-JPYJTQIMSA-N 441.553 3.858 0 1 IHAF CCOC(=O)[C@@H]1C[C@H]2c3c(nc4ccc(O)c5c4c3-c3ccccc3C5=O)CC[C@@H]2CN1 586989173 ADOVDSZEWVFADJ-NRXGSXMXSA-N 428.488 3.723 0 1 IHAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587038720 BEQFZOVWFKOJFU-LBPRGKRZSA-N 437.465 3.839 0 1 IHAF N=C(N)c1ccc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2c1 587157487 NJDIDRFCMLSODW-UHFFFAOYSA-N 429.253 3.584 0 1 IHAF CCOC(=O)C[C@]1(C(OCC)OCC)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344021 BGOPAQHUYJZZML-QPPBQGQZSA-N 446.471 3.981 0 1 IHAF CCOC(=O)[C@]1(c2cc(F)ccc2OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569368 IAQOUXGTOLDUDR-HYBUGGRVSA-N 438.407 3.960 0 1 IHAF CN(C)C(=O)COc1cccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587574632 YCAMGJMWZWPWPH-RCZVLFRGSA-N 433.460 3.736 0 1 IHAF CC(=O)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OC(C)=O 587600160 MLDONBVATGAPLM-URXFXBBRSA-N 434.400 3.946 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nncc(N)c3Cl)c(=O)c3ccccc23)c(O)c1 587665330 KPMHELHBQGETSC-UHFFFAOYSA-N 436.903 3.630 0 1 IHAF Cc1cc(C)nc(SC[C@@]2(C)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)n1 962647072 XOJJZKBDPYEKIA-MAUKXSAKSA-N 427.448 3.598 0 1 IHAF COc1cc2c(cc1OC)[C@](C(N)=S)(c1ccccc1)N(C(=O)c1ccccc1N)CC2 963148412 ZPOGZGHTSMIQRD-VWLOTQADSA-N 447.560 3.514 0 1 IHAF Cc1c(O)ccc2c1[C@]1(CCOc3c(Cl)cc(Br)cc31)N[C@H](C(=O)O)C2 963506105 FMPUSVFBWNZUTQ-IFXJQAMLSA-N 438.705 3.742 0 1 IHAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCC(F)(F)CC3)c2cn1)c1ccccc1 1772638959 OIYBGBXGEOKZQT-SFHVURJKSA-N 444.486 3.827 0 1 IHAF Cc1cc(C)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)c1 1857542711 WSFRNUURSLQDAL-UHFFFAOYSA-N 435.592 3.727 0 1 IHAF Nc1c(O)nc(O)nc1C(=O)N[C@H]1CC[C@@H](c2ccc(OCc3ccccc3)cc2)CC1 1857602938 CQHWUAQKVYEULV-MAEOIBBWSA-N 434.496 3.505 0 1 IHAF CSCC[C@@H](c1nnnn1Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 95569121 HOSPRIIRAQSJFT-IEKAHNGHSA-N 448.640 3.847 0 3 IHAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1 773278 PLFUNYDNCMZUHY-CTNGQTDRSA-N 446.931 3.584 0 1 IHAF C[C@H]1C[C@H](C)CN(c2ccc3[nH]c(=O)c(CCCNC(=O)OCc4ccccc4)nc3n2)C1 4048750 CBIWIMYRJNBRCJ-ROUUACIJSA-N 449.555 3.659 0 1 IHAF COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3ccc(OC)cc3)nc21 4238480 DSXFDWWNKXCVIV-UHFFFAOYSA-N 440.406 3.579 0 1 IHAF Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)CC1 13745845 CQUQFVPNFARAPT-QFIPXVFZSA-N 446.473 3.819 0 1 IHAF CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1 73196977 DUTWJDQVQUDETK-UHFFFAOYSA-N 442.459 3.695 0 1 IHAF CN1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 95561603 MZTUFRFSCKUHIP-WXFUMESZSA-N 440.465 3.987 0 1 IHAF COc1cc([C@@H]2CC(c3ccccc3Br)=NN2C(C)=O)cc2nc(N)oc12 96934811 JNAKHNJVOVQNJY-INIZCTEOSA-N 429.274 3.879 0 1 IHAF CN1CCC(=O)[C@@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@]21C(=O)Nc2ccccc21 169332737 HXNCWXPBJHJBEB-XKXQUDOTSA-N 437.543 3.853 0 1 IHAF Cc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCc3cnc[nH]3)[C@H]2c2ccc(Cl)cc2)cc1 169719160 JNCNWPROBCNBRM-RTWAWAEBSA-N 435.911 3.956 0 1 IHAF COC(=O)[C@H]1CCCC[C@@H]1c1nc([C@H]2CCCCN2C(=O)COc2ccccc2)no1 299859105 VZZOFVUOCNDWSK-GBESFXJTSA-N 427.501 3.649 0 1 IHAF CS(=O)(=O)Nc1ccc(-c2nc3c(Br)ncc(Br)c3[nH]2)cc1 586951073 SHFOABWWSOZSDM-UHFFFAOYSA-N 446.124 3.521 0 1 IHAF FC(F)(F)c1ccn(CCc2nc3c(I)cnc(Cl)c3[nH]2)n1 587118861 RNKADIGLDZCVRM-UHFFFAOYSA-N 441.582 3.674 0 1 IHAF O=C1C[C@H](c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CN1Cc1ccc(F)cc1F 587150890 VBNNTIQDTBKZLA-QMMMGPOBSA-N 431.752 3.771 0 1 IHAF CNc1cccc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)c1 587233373 NUPBYHBNQPRINR-UHFFFAOYSA-N 448.548 3.960 0 1 IHAF COc1cc2c(cc1OC)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H](N=O)C2 587569194 FUQBWWAYECVHDT-DPLHUUCSSA-N 433.416 3.958 0 1 IHAF O=CNc1ccccc1[C@]1(CCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575826 DOJDNZZTYBHSNN-URXFXBBRSA-N 433.416 3.682 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587778356 MHEJXVRBIUTJFW-MQJDWESPSA-N 449.320 3.980 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587796035 ZNZWSZUARIFMNN-LAJNKCICSA-N 428.305 3.841 0 1 IHAF Cc1cc(-c2nc(-c3cc(F)c(O[C@@H]4CNC(=O)C4)cc3Cl)no2)cc(NC(C)C)n1 653764387 WOZDKZDZNBNPSE-ZDUSSCGKSA-N 445.882 3.987 0 1 IHAF CCOC(=O)Cn1c(C)c([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c2ccccc21 963223782 HVKMBJHLSRQQER-BWKNWUBXSA-N 443.503 3.749 0 1 IHAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(CO)C2)c(-c2cccnc2)c1 1772573157 VCQPHTUOLDOAAA-UHFFFAOYSA-N 444.413 3.723 0 1 IHAF COc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)cc1 1857549371 TYDKRSFWPKMOFI-UHFFFAOYSA-N 448.504 3.934 0 1 IHAF CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)NC4CCCC4)cc3)c(F)c2)C(=O)O1 1857615583 GQCXMEDNRJJUPK-FQEVSTJZSA-N 439.487 3.626 0 1 IHAF Cn1cc(-c2nn(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c3ccccc23)cn1 1857756718 DVROHIHHTSFVPB-UHFFFAOYSA-N 441.535 3.908 0 1 IHAF c1cn2cc(-c3ccc4c[nH]nc4c3)[nH]c(=Nc3ccc(N4C[C@@H]5COC[C@H]5C4)cc3)c2n1 1911572952 HXAUKOJONYIXCH-RTBURBONSA-N 437.507 3.521 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C=C2[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H](C)CC[C@]2(C)[C@]1(C)O 2356395235 NQANRPPWFHFUBN-MPEIHZCJSA-N 444.524 3.620 0 1 IHAF CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@@H]2CC[C@H](O)[C@@](C)(O)[C@@]21C 2356641486 RGOXTOCQSIKRJN-RJRWTXBJSA-N 434.573 3.702 0 1 IHAF CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)[C@@H](O)C3)OC[C@H](c1ccc(O)cc1O)C2=O 2356724868 BRUYGNJHBJDSRU-MJGOQNOKSA-N 440.492 3.745 0 1 IHAF COc1cccc(CN(C)CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)c1 61936075 MVQRPAXNRDIPIS-UHFFFAOYSA-N 436.512 3.523 0 3 IHAF O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 201466955 BLOOFRUSPZLEOE-QGZVFWFLSA-N 433.892 3.819 0 3 IHAF CN1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)nc3n2)CC1 6028414 VDFACTPXXYZXTP-UHFFFAOYSA-N 425.496 3.626 0 1 IHAF in-vitro Cc1cccc(C(C)C)c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12 8598236 ZJDMAUHHNOLIKE-QGZVFWFLSA-N 444.582 3.915 0 1 IHAF COc1ccc([S@@](=O)Cc2ccc(C(=O)N3CCC(N4CCCCC4)CC3)o2)cc1 20514969 ZLHANHYGSBUIBF-SSEXGKCCSA-N 430.570 3.687 0 1 IHAF COc1ccc(CN(CCc2ccc(NS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1 26749414 AQSSVDGUUICDFE-UHFFFAOYSA-N 438.549 3.952 0 1 IHAF C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 26982135 HPHCNCWHKYFUKD-KKSFZXQISA-N 442.556 3.541 0 1 IHAF CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 28881180 HSWOQTIYXJOYJD-OALUTQOASA-N 439.293 3.798 0 1 IHAF CN1CC[C@H](C2=CCc3ccc(NS(=O)(=O)c4c(Cl)nc5sccn45)cc32)C1 45291164 WWOYOTWDYWUFHF-ZDUSSCGKSA-N 434.974 3.741 0 1 IHAF CCC(=O)N1C[C@@H]2[C@@H](N3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 49073187 OVUUJSWTQQWBBJ-FFZOFVMBSA-N 438.399 3.612 0 1 IHAF COc1ccc(Oc2nc(NCc3cccc(C(F)(F)F)c3)nc(N(C)CCO)n2)cc1 82066524 XHNMVFPEGQGXBN-UHFFFAOYSA-N 449.433 3.732 0 1 IHAF Cc1ccc([C@H]2CN(C(=O)c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CCO2)cc1C 101031054 OOAIEIJHUZOJKO-TZRRMPRUSA-N 444.531 3.973 0 1 IHAF CNc1nc(Nc2ccc(C(=O)N3CCO[C@H](CC(C)C)C3)cc2OC)ncc1Cl 147722053 VKRVEDCWCHSVKZ-OAHLLOKOSA-N 433.940 3.811 0 1 IHAF COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2 201666824 MGSFSBWPBXVAEQ-NRFANRHFSA-N 447.535 3.887 0 1 IHAF CN1C(N)=N[C@](C)(c2sc3c(-c4ccc(C5CC5)nc4)cccc3c2F)CS1(=O)=O 219634765 FEIOSFPGQLXUDI-NRFANRHFSA-N 444.557 3.785 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCOC3)cc12 299869223 UHBPCOMKMBAFLR-MYYSRTQBSA-N 432.455 3.871 0 1 IHAF COCCNC(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1ccc(C#N)cc1 299878604 JJKDKBQLHXGWAD-DPDLHNOKSA-N 433.556 3.874 0 1 IHAF COC(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@H]4C3(C)C)[nH]c2c1 587238838 GOUXGCRWCJFBSJ-KFOHMRLHSA-N 429.517 3.905 0 1 IHAF CCOC(=O)CC[C@]1(CCC(=O)O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345154 DYNQQMHVNQOPSA-GMAHTHKFSA-N 430.428 3.837 0 1 IHAF CCOC(=O)C[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1 587402204 ZDRLJBWADNNLPQ-WZONZLPQSA-N 432.517 3.634 0 1 IHAF CCCc1c(O)ccc2c1OC1(CCN(c3ncc(Br)cn3)CC1)CC2=O 587459182 NAXVXYYYGYKONL-UHFFFAOYSA-N 432.318 3.902 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](CCC(=O)NCCC(=O)O)(c1cccs1)CC2=O 587495159 PPMFHJVNDOSLGZ-JOCHJYFZSA-N 431.510 3.638 0 1 IHAF CCOC(=O)[C@@]1(c2c[nH]c3ncccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587587369 GHGBZXUDQVQJID-DVECYGJZSA-N 430.416 3.689 0 1 IHAF COC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OC 587591845 FDUWZMWOXPISPI-ZJSXRUAMSA-N 436.416 3.656 0 1 IHAF Nc1nnc(SC[C@@]2(C3CC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)s1 587616511 DAAGNWMPTVYSHX-YWZLYKJASA-N 427.507 3.729 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587737138 YITKXUVMOOPMPA-CFMSYZGJSA-N 435.268 3.923 0 1 IHAF COc1nc(OC)c(OC)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OC 587770180 PNZYLVSMNMKSSF-PSLIRLAXSA-N 441.297 3.641 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587772168 XXDAZNXSBSUZIP-WHEQGISXSA-N 448.380 3.929 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587797580 MIVJJDRPLWVKEX-YUNKPMOVSA-N 444.341 3.716 0 1 IHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3ccc(Cl)cc3-n3cncn3)N12 962674020 VBJCMGGESNGRKH-REWPJTCUSA-N 433.899 3.657 0 1 IHAF Cc1cc(=O)c(O)cn1Cc1cc2ccc(OCc3cc(F)cc(F)c3)cc2oc1=O 1857557472 MONZQQNMUWUCND-UHFFFAOYSA-N 425.387 3.874 0 1 IHAF COC(=O)CNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)cc1OC(C)C 1857636311 PYDNEAGGFQJRNG-UHFFFAOYSA-N 442.299 3.572 0 1 IHAF CO[C@H](c1ccccc1)c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1 11815755 NPUJEVDXNHQOFK-HSZRJFAPSA-N 431.496 3.582 0 3 IHAF COc1ccc(CC(=O)N[C@H]2CCCCN(Cc3ccc(Cl)cc3)C2=O)cc1OC 199715710 PUTOAMYKORSTDA-IBGZPJMESA-N 430.932 3.597 0 3 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4[C@@H]4C[C@H]34)c2)c1 13584247 QXSLRTUWBUCMBW-YHJOEHAESA-N 444.487 3.514 0 1 IHAF CCCCNC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746863 QWQOEECLOBTCEN-YUXAGFNASA-N 440.496 3.775 0 1 IHAF CCCCOc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 13861492 RQHWTFFKRYBJBJ-JOCHJYFZSA-N 442.604 3.584 0 1 IHAF COc1ccc([C@H]2[C@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104117 UWUUTKKGLWWIFR-RPBOFIJWSA-N 449.595 3.986 0 1 IHAF O=C(Cc1ccccn1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27411953 KKXWFFNNTODCTJ-RUZDIDTESA-N 432.955 3.705 0 1 IHAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1 28656322 RHCFFZIVATXZJH-UHFFFAOYSA-N 427.464 3.887 0 1 IHAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O 43200944 XQRUWZMHPKNIDA-UHFFFAOYSA-N 434.446 3.870 0 1 IHAF in-vitro COc1cc2nc(NCCCN3CCCC3=O)nc(NCc3ccc(C)cc3)c2cc1OC 82130222 FQGNXKXPMAZZDQ-UHFFFAOYSA-N 449.555 3.992 0 1 IHAF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@@H]1C2(C)C 82150958 WBSWENNQRBROJP-MNDZRTMASA-N 438.547 3.920 0 1 IHAF C[C@@H]1CNc2c(NC(=O)c3ccccc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212578 UCUCZYHWOVQSRS-GFCCVEGCSA-N 445.306 3.604 0 1 IHAF O=c1oc2ccccc2cc1-c1cn2nc(-c3c(O)[o+]nn3-c3ccccc3)sc2n1 98085002 CXIKZSJKTCVRBT-UHFFFAOYSA-O 430.425 3.997 0 1 IHAF COC(=O)[C@@H]1[C@H]2C[C@@H]3CC[C@H]1N3C/C2=C\c1ccc(I)c(Cl)c1 100912926 RLAZFIRTXSVDJS-RKMBCSFTSA-N 443.712 3.984 0 1 IHAF CCS(=O)(=O)N[C@@H]1CCCc2c(-c3cc4c(cc3Cl)N(C)C(=O)CC4)cncc21 205022464 GDFFFZVMFMXFKF-LJQANCHMSA-N 433.961 3.628 0 1 IHAF O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1CCOc1ncccn1 206190786 WOUZPOFIFSJRLR-UHFFFAOYSA-N 445.397 3.956 0 1 IHAF O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1ccc2cc3n(c2c1)CCCNC3=O 218228455 PBMNILAOXWMRQZ-UHFFFAOYSA-N 427.386 3.922 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(F)c(F)c(F)c4[nH]3)cccc12 586942677 ZIZSLQPOCYZAIR-UHFFFAOYSA-N 434.443 3.678 0 1 IHAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)C[C@H]2CCCC[C@H]21 586962513 XIJCVXMZGBNOSU-GBLZOACLSA-N 437.525 3.839 0 1 IHAF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3ccc(-n4cnnn4)cc3[nH]1)N2 587032642 VBDOZBRKMWNOEM-LBMJDHPKSA-N 438.542 3.666 0 1 IHAF CCN1C(=O)C[C@@H](c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)[C@@H]1c1ccccc1Cl 587062089 SIBQNACBSGMUFQ-QRWLVFNGSA-N 446.960 3.544 0 1 IHAF O=C1c2ccc(O)cc2O[C@@](CN2C(=O)CCC2=O)(c2ccccc2)[C@@H]1c1ccc(F)cc1 587339888 GLISFKVOZHBBQW-RSXGOPAZSA-N 445.446 3.935 0 1 IHAF O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)n1ncc2ccc(Cl)cc2c1=O 587652131 WXVGWRFKBIAFAG-UHFFFAOYSA-N 448.788 3.990 0 1 IHAF CCOC(=O)[C@]1(c2c[nH]c3ncccc23)N[C@H](C)Cc2ccc(F)c(Br)c21 587800635 BYKJGFWXPBZUSM-BIBXISHDSA-N 432.293 3.805 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1nn(C)c(=O)c2ccccc12 587863009 AOVYIZRFTXESTC-UHFFFAOYSA-N 428.370 3.513 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2CC3(C[C@H](C1)N2)c1ccsc1CCN3Cc1cccnc1 962998733 QAQQZLUUPNLFNX-QRQCMCJISA-N 440.613 3.768 0 1 IHAF CC[C@@H]1c2cc(C=O)cc(OC)c2O[C@H]1c1cc(OC)c(OC(C)=O)c(OC(C)=O)c1 2356360352 DPHRHKOIRXCGKC-IERDGZPVSA-N 428.437 3.994 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)c1ccc(F)cc1 2356730744 FZISPELVYDQIRU-URVUXULASA-N 428.435 3.501 0 1 IHAF COc1ccc(Cl)cc1C1=NOC2(CCC2)C(=O)N1Cc1ccc(NC(C)=O)cc1 61904489 VCNBRLYSKQIIRZ-UHFFFAOYSA-N 427.888 3.950 0 3 IHAF CCCCN1C(=O)[C@H](CC(=O)NCc2ccco2)CC(C(=O)N2CCCCCC2)=C1C 199200574 KFNRGSOJWOOCLI-IBGZPJMESA-N 429.561 3.611 0 3 IHAF COc1cc([C@@H]2N[C@@H](C(=O)O)CS2)cc(Br)c1OCc1ccc(F)cc1 2472476 KCRARGMEDRLYKU-RHSMWYFYSA-N 442.306 3.964 0 1 IHAF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)ncc1C(=O)O 13832793 ZJONKXVVDYTTBD-UHFFFAOYSA-N 429.484 3.747 0 1 IHAF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(c3)OCCO5)C4)c2c1 28703194 FGNGPJZCJPWKPC-LJQANCHMSA-N 442.519 3.847 0 1 IHAF COc1ccc2c(c1OC)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3 28954050 DWSKUCKCKWZRHM-RYRVMRHHSA-N 444.575 3.993 0 1 IHAF COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@H](C)S2(=O)=O 43009050 CHCVZZOPCAVWNV-JTSKRJEESA-N 431.554 3.856 0 1 IHAF CC[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)[C@@H]2CC2(F)F)c1 114349124 ZZCZGLYROGNMLJ-DLBZAZTESA-N 425.439 3.886 0 1 IHAF O=C(O)c1nc2ccccc2n([C@H]2C[C@H]3COC[C@@H](C2)N3C2CCCCCCC2)c1=O 114712346 HGYDUCGUYXZXRS-LDLYASANSA-N 425.529 3.612 0 1 IHAF O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147562778 DNKKASLPXCCBTN-CALCHBBNSA-N 441.494 3.555 0 1 IHAF CC(C)[C@H]1O[C@H]2C[C@H]3[C@@H]4CC(=O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]2[C@@H](C)CC1=O 255287606 ZQNYDKADAGQIHK-CKFFEZIMSA-N 446.628 3.785 0 1 IHAF Cc1noc(CC[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1 261072589 AITZPAZXUJQGAT-QAQDUYKDSA-N 448.527 3.696 0 1 IHAF Cn1cncc1-c1cn(-c2ccc(O)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1 299832199 SMRZTJWNGJEYMF-UHFFFAOYSA-N 428.374 3.645 0 1 IHAF O=C(Nc1ccc(-c2cnc3ccc(=NCc4cccc(F)c4)[nH]n23)cc1)C1CCOCC1 473128503 BYKSLICDLDTYLA-UHFFFAOYSA-N 445.498 3.935 0 1 IHAF O=C(O)CCN(CCc1nc2cccc(I)c2[nH]1)Cc1ccccc1 587193322 HEHBLEHUZLRCGF-UHFFFAOYSA-N 449.292 3.687 0 1 IHAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(OC)c2F)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587424920 XWKDNAONRTZCFT-MCMMXHMISA-N 436.382 3.717 0 1 IHAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587438655 QMKOOTLFALBKEK-UZINWLIJSA-N 435.520 3.657 0 1 IHAF CCOC(=O)[C@@]1(c2ccc(Cl)nc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550686 BLMFKTSICUWABR-AVRDEDQJSA-N 425.824 3.861 0 1 IHAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(F)c2)CC1 587568471 MCMQOHOTRMUOER-RDGATRHJSA-N 434.467 3.986 0 1 IHAF C[C@@]1(c2cccc(N3C(=O)C=CC3=O)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582219 KREFBJSISNBTTM-RDGATRHJSA-N 427.412 3.699 0 1 IHAF O=C(O)c1csc2c1CCC[C@]21N[C@@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962629947 GTCHBYHBJHIFJD-RDTXWAMCSA-N 427.400 3.524 0 1 IHAF O=C(NC1OCCO1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772570121 SVKTYQGYWXJKLR-PKNBQFBNSA-N 427.464 3.932 0 1 IHAF COC1=CCCC(Nc2ncc(F)c(Nc3ccc4c(c3)NC[C@H](C)O4)n2)=C1NC(C)=O 1772648084 GLLYGWFHJSKBBU-LBPRGKRZSA-N 440.479 3.636 0 1 IHAF CN(C)CCOC(=O)/C=C/c1ccc2occ(C(=O)Nc3cccc(Cl)c3)c(=O)c2c1 1857771221 GZIUOYVOKYCRKL-VQHVLOKHSA-N 440.883 3.817 0 1 IHAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@H](C)[C@H]2[C@H]1O 2356308812 AOTYVNZEUUZDSF-MRQRVRMDSA-N 429.605 3.508 0 1 IHAF CC(C)NC(=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 2356320357 BEFZKQDAAQXOFJ-MAGFGMAKSA-N 428.617 3.698 0 1 IHAF COC(=O)[C@]12C(=O)[C@@H](C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C 2356320548 PSTABKZVTHLQRD-WAGUPYIUSA-N 442.552 3.664 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@H](C[C@@H]5[C@@H]4[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]45C)[C@@H]3CN2C1 2356518136 GWXNHKPESIETNT-YUTICFMASA-N 431.661 3.534 0 1 IHAF C[C@@H]1CC[C@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)NC1 2356775944 PXQFHWPNHJMPKN-BFTRWLTJSA-N 431.661 3.892 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@@H]2[C@@H]1O 2356852564 QQUATKXYZYNWKK-UGWUHFCISA-N 429.605 3.554 0 1 IHAF CCCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1=O 6296544 AADJHKABTYYSBX-IAGOWNOFSA-N 447.601 3.505 0 1 IHAF CCO[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3C1=Nc1cccc(OC)c12 13473313 UQWFNASFCNKRMN-XOAZWBNGSA-N 442.556 3.837 0 1 IHAF CC(C)(C)CC(=O)OC[C@@]1(CO)C/C(=C/c2ccc(F)c(Br)c2)C(=O)O1 40394022 KXVBARMBWFHBKV-JCKYIPBCSA-N 429.282 3.629 0 1 IHAF COc1cc(/C=C2\CCCN3C2=NO[C@@]3(CO)c2ccccc2F)ccc1-n1cnc(C)c1 73197472 WHTOUULQSYTABS-OOZHPRAUSA-N 448.498 3.997 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(=O)N3CCCCC3)co2)cc1 82074440 IGLPXNBNVCOKNQ-HSZRJFAPSA-N 447.535 3.978 0 1 IHAF Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12 88345921 FXFZDASKFVWOAW-HNNXBMFYSA-N 438.491 3.842 0 1 IHAF CN(C)C(=O)c1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2nccs2)[C@H](CO)N3)c1 95878749 KJPRLQVAZHXAED-WNOPAQSVSA-N 448.592 3.862 0 1 IHAF COc1ccccc1-c1ccc([C@@H]2[C@H]3CNC[C@@H]2N3S(=O)(=O)c2ccc(C)cc2)cc1 100094036 ZTIDZTLKDLUCJF-YXFZHOHLSA-N 434.561 3.799 0 1 IHAF COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@@H](C4)[C@]2(O)C3 100660265 UFSBESMXMNBZHB-GIIILEAUSA-N 444.531 3.581 0 1 IHAF CC(C)NC(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142160758 QFWUYPCIBPBNOA-MDWZMJQESA-N 449.532 3.705 0 1 IHAF CC1=C[C@H]([C@H]2CC(=O)N(c3ccc(C)cc3)C2=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 169301217 CPQIYYIWZOCUGT-ZFIHGSKBSA-N 442.515 3.955 0 1 IHAF COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C(=O)c4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CC2)CC[C@]341 169343618 UXRPJOLTEOYLAV-WBIJNPTISA-N 443.543 3.823 0 1 IHAF CC(C)OC(=O)N1CCC(n2ncc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc32)CC1 204226731 WOWSNIZMNRMYES-UHFFFAOYSA-N 442.541 3.684 0 1 IHAF C[C@H]1CCC[C@H](C)C1COc1cc(F)c(C(=O)NS(=O)(=O)N2CCC2)cc1Cl 207165268 OFSOQESHXIPGBU-STQMWFEESA-N 432.945 3.611 0 1 IHAF C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4C[C@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257421661 FYRLHXNMINIDCB-HUGFSNEDSA-N 448.644 3.735 0 1 IHAF endogenous,in-man COc1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950062 OACYFVVHDAFELA-UHFFFAOYSA-N 437.477 3.811 0 1 IHAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1 587075130 CWQUTYFUVRACEC-LJQANCHMSA-N 432.933 3.912 0 1 IHAF CC[C@H](c1nc2cc(OC)c(OC)cc2[nH]1)n1cc(I)c(C)n1 587184033 AXYMAULCUCXCLO-CYBMUJFWSA-N 426.258 3.689 0 1 IHAF CNS(=O)(=O)c1sccc1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369353 GGZNELWBTBUAKH-RXVVDRJESA-N 447.509 3.775 0 1 IHAF CCOC(=O)c1cc2c(nc1O)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587996 QWOSBOCCSOGFDK-NBGIEHNGSA-N 447.443 3.863 0 1 IHAF CCn1nc(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c2ccccc2c1=O 587660260 DOVHBZBNVFFAPR-UHFFFAOYSA-N 440.434 3.621 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587706690 RUJOTYOMNSFHLQ-XTZNXHDOSA-N 427.701 3.978 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(CN3CCCCCC3)OCC2=O)N1 587768281 UDHNZWIEUYXBRD-QKKBWIMNSA-N 437.353 3.677 0 1 IHAF Cc1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]c5c(c34)CCCC5)CC2)c1 653847680 YCGVEGHRSHKVFO-UHFFFAOYSA-N 432.572 3.684 0 1 IHAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cc(-c3ccc4c(c3)OCO4)no2)N1 962979552 STVUNWIRAJNMON-DJJJIMSYSA-N 434.782 3.690 0 1 IHAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2nc3ccccc3nc2Br)N1 963215544 BQXHRLBJRYYTCF-MSOLQXFVSA-N 435.281 3.629 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@@H]4C[C@H]4c4ccccc4)c(F)c3)n2)cn1 1772599660 WZUCQWKIQUXEIO-AZUAARDMSA-N 428.471 3.551 0 1 IHAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4ccco4)nc13)C(=O)N2C 1857604863 BYRJIWVWQRSJRJ-UHFFFAOYSA-N 435.461 3.894 0 1 IHAF CCn1c(Cc2ccccc2C(F)(F)F)nc(C(=O)NCc2ccccc2)c(O)c1=O 1857774467 QJCHSAHRZOQXCG-UHFFFAOYSA-N 431.414 3.508 0 1 IHAF O=C(O)C1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@H]4C=CCCCCN4[C@H]21)C3 2356737409 QIXSZMKCZMNXDA-ZTMZBBTCSA-N 426.601 3.754 0 1 IHAF CCN(CC)C(=O)CSc1nc2c(sc(=S)n2CC)c(=O)n1-c1ccccc1 756710 MBWQEUSBFQYPEZ-UHFFFAOYSA-N 434.612 3.959 0 3 IHAF CN1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1 20490384 FHKLHGOENLBPJA-UHFFFAOYSA-N 433.581 3.583 0 1 IHAF CN(C)CCCOc1cc(C(=O)Nc2ccn(-c3ccccc3)n2)n(Cc2ccccc2)n1 26026600 NPOAPZWSQCPFDI-UHFFFAOYSA-N 444.539 3.700 0 1 IHAF N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 27197298 DMQFUYWZBDUMCV-UHFFFAOYSA-N 444.963 3.618 0 1 IHAF CC(=O)Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 34047110 YPUJWISVZVZVNU-IBGZPJMESA-N 430.932 3.508 0 1 IHAF Cc1ccnc(C)c1C(=O)NCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 40863048 PYIIUBJZVBNZAP-UHFFFAOYSA-N 428.580 3.835 0 1 IHAF FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CCNCC4)nc32)c1 73258713 WNTHOTLXPLDFPC-UHFFFAOYSA-N 426.830 3.779 0 1 IHAF COc1cc2nc(N3CCC(O)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82127921 DJWFDLNFAOPGKW-UHFFFAOYSA-N 442.947 3.916 0 1 IHAF COC[C@H]1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)n1 207368625 ROHAUFWUPPEQSG-GOSISDBHSA-N 444.495 3.848 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(CC)n3)c(=O)c3ccccc23)c(O)c1 587667908 VBDDEKKAVVCRBW-UHFFFAOYSA-N 431.496 3.520 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@H](C)OCCOC)c(=O)c3ccccc23)cc1OCC 587668676 BLDIYJQOEOLJIJ-INIZCTEOSA-N 440.496 3.553 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 587762120 XFVGHYWPBPUZOW-ZSEKCTLFSA-N 444.304 3.831 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587773575 ZSPGMOSRBDRJKC-BPGAAWKESA-N 445.332 3.938 0 1 IHAF CC1(COc2cc(C(=O)NC(C)(C)c3n[nH]c(-c4ccccc4)n3)ncc2C2CC2)COC1 1772606186 RSIQHAOMMQESKE-UHFFFAOYSA-N 447.539 3.825 0 1 IHAF CC(=O)[C@@H](Cc1ccc(O)cc1)C(=O)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 1772636850 FWAGIKXJAJAPED-HSZRJFAPSA-N 445.563 3.607 0 1 IHAF CCS[C@@H]1C[C@@H](c2cccc(OC)c2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O 1857555581 XFHBILRNDUFLBS-QHAWAJNXSA-N 449.594 3.962 0 1 IHAF C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C 2356625321 IWRHKMTUIIDCDO-LEDFBBRPSA-N 448.644 3.880 0 1 IHAF COc1ccc([C@@H]2CC(c3cccc(F)c3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 61958757 QHXNVBSVVGBJQX-QFIPXVFZSA-N 425.485 3.837 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)N1CCOCC1 770883 VUTJFPSSEASUQN-TZIWHRDSSA-N 432.879 3.828 0 1 IHAF O=C(NC[C@@H](O)CO)c1c(-c2ccccc2F)noc1-c1ccc(-c2ccccc2)cc1 775401 UPFLHFXIWHVDCI-LJQANCHMSA-N 432.451 3.898 0 1 IHAF COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3cccs3)ccc2[nH]1 13986574 UEBGCSUZGGUDGA-QFIPXVFZSA-N 434.477 3.652 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@H]2CC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1 26654051 LQQDSMJCYIHUKL-WATLYSKOSA-N 443.528 3.914 0 1 IHAF Cc1c(F)ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@H](C)N[C@@H](C)C4)cc32)c1F 26746512 NALBDVQYPKFURP-RYUDHWBXSA-N 445.441 3.601 0 1 IHAF CC1(C)COC(=O)/C=C/C=C/CCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O 26960104 CEQYRHXUFZDITL-PXVNQPRQSA-N 433.545 3.516 0 1 IHAF COC(=O)CN1C(=O)C2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc21 28528378 GYQHSQVYENCZDE-UHFFFAOYSA-N 432.442 3.759 0 1 IHAF NC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12 43059655 SAKKTHNFOONBJP-UHFFFAOYSA-N 425.370 3.766 0 1 IHAF O=C(CN1CCCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCCC3)cc2)cc1 66076183 ZHIYQXWTZZXBDA-UHFFFAOYSA-N 434.584 3.736 0 1 IHAF O=C(CCCOc1ccc(Cl)cc1Cl)N[C@H](C[C@H]1NCc2ccccc21)C(=O)O 84730505 UCNPNVDHYOUWLU-QZTJIDSGSA-N 437.323 3.956 0 1 IHAF Nc1cccc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)c1 103273353 GGXXLDVXIODMNQ-UHFFFAOYSA-N 445.519 3.847 0 1 IHAF C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@@]12CC[C@@H](C)CO2 118936867 AEDBOXCTQDATMF-QDTCYPAYSA-N 446.628 3.944 0 1 IHAF endogenous,in-man CCn1cnc2c(-c3ccc(O)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21 150098083 UOVHUSUBZVIFIM-UHFFFAOYSA-N 438.509 3.688 0 1 IHAF O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1)[C@@H]1C[C@H]31 169366838 WSWGAWAOUISRKA-XEFDQGCZSA-N 440.975 3.570 0 1 IHAF CC(C)=CCC[C@H](C)CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 222910686 WGAPKYMQPYDYDY-VPEBWMDTSA-N 448.556 3.698 0 1 IHAF COc1ccccc1CCN(C(=O)c1ccc(CN2C[C@H]3CC[C@H]2C3)cc1)[C@H]1CCNC1 253656062 QSLYLGFILBHTHP-TUSQITKMSA-N 433.596 3.726 0 1 IHAF CCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)SC[C@H](NC(C)=O)C(=O)O 299854210 WATGOSHZDGAQHA-MOPGFXCFSA-N 439.574 3.564 0 1 IHAF CCCCN(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 299872729 ZUFOZJFVKOPZEW-DQEYMECFSA-N 446.595 3.937 0 1 IHAF COc1cc(OC)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2c1 586944815 WOOLZEVFFUUNJY-UHFFFAOYSA-N 443.550 3.830 0 1 IHAF N[C@H](N=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2c1 586945757 LFVQIPWSOIJQNL-MRXNPFEDSA-N 433.540 3.555 0 1 IHAF COc1cncc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587108170 IJNFNYYCNGPMLR-CYBMUJFWSA-N 426.420 3.511 0 1 IHAF N[C@H](Cc1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccc(Br)cc1F 587145313 WIQACDSKDMQJLY-QGZVFWFLSA-N 433.325 3.539 0 1 IHAF COC(=O)/C(=C\N(C)C)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337142 NLVPCZKZSSFQSN-VUEHIRNKSA-N 425.456 3.658 0 1 IHAF CC1=C[C@@]2(CC(=O)N1Cc1cccnc1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581624 INBMEKZLSFMEHL-RDGATRHJSA-N 428.444 3.824 0 1 IHAF CC(=O)N1CCN(c2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)CC1 587767167 QSSBNEZCWXQKFH-PEBXRYMYSA-N 446.364 3.880 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(Cn2cccn2)n1 587860453 UHWQHAFOKHMJOL-UHFFFAOYSA-N 431.283 3.843 0 1 IHAF Cc1cc(C)c([C@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C)c1 962701419 QWGZNCOMORRBRN-OXQOHEQNSA-N 425.378 3.697 0 1 IHAF CCOC(=O)C[C@@]1(c2ccsc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962713522 UWGXRUULQOWMNJ-QAPCUYQASA-N 431.407 3.702 0 1 IHAF CC[C@H](O)c1c[nH]c([C@@]2(C(Cl)(Cl)Cl)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c1 963472162 PCDPZOLWHRMLQI-ZJNRKIDTSA-N 447.746 3.685 0 1 IHAF O=C1[C@H]2C[C@@H](CN2C(=O)c2ccc3c(c2)OCO3)Oc2ccccc2N1Cc1ccccc1 2356732179 CHYSSUDQPBKVFN-PZJWPPBQSA-N 442.471 3.624 0 1 IHAF COc1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O2)cc1OC 61925849 OAFHHCHOOWIILW-AREMUKBSSA-N 447.535 3.842 0 3 IHAF CCCCCCC1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NCCN1CCOCC1 4213456 KJISPDWIPFGRJN-RTWAWAEBSA-N 439.959 3.941 0 1 IHAF CCNC(=O)c1[nH]nc(-c2cc(Br)c(O)cc2O)c1-c1ccc(OC)cc1 4617892 DBXDUCOPSPKNON-UHFFFAOYSA-N 432.274 3.676 0 1 IHAF O=C(O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccc(Cl)cc21 13601242 DRWRXTVRANFWAQ-CQSZACIVSA-N 440.652 3.983 0 1 IHAF CN1C(=N)N[C@](c2ccncc2)(c2cccc(-c3cccc(OC(F)(F)F)c3)c2)C1=O 34806424 JAKDICIOTSABEG-OAQYLSRUSA-N 426.398 3.887 0 1 IHAF O=C(C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)N1CC=C(c2ccccc2)CC1 34861100 ZQJYDZYGUYORPX-UHFFFAOYSA-N 443.547 3.812 0 1 IHAF Cc1cnc(NCc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 38449950 MQEGRTJYIIMRBS-JOCHJYFZSA-N 427.508 3.856 0 1 IHAF O=C(N[C@@H]1CCCc2ccccc21)N1Cc2ccccc2N(CCN2CCOCC2)C1=O 40424297 NURSILDGFIXGBS-JOCHJYFZSA-N 434.540 3.548 0 1 IHAF O=C(NCc1cccc(-c2ccc(F)c(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2 40951273 AYOMMUGPXRFTPJ-UHFFFAOYSA-N 447.510 3.557 0 1 IHAF O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2ccccc21 45386478 QWJYHTIRTVAMHL-UHFFFAOYSA-N 440.425 3.563 0 1 IHAF COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Cl)cc4)nn23)cc1 72126881 FNZDDMLRPNSKOI-UHFFFAOYSA-N 448.874 3.984 0 1 IHAF c1cnc(N2CCC(c3cnc4nc(N5CCC(N6CCCCC6)CC5)oc4c3)CC2)nc1 73294775 FHJDGFVSOIUJCH-UHFFFAOYSA-N 447.587 3.852 0 1 IHAF Cc1ccc(-c2nc(C(=O)NCC(=O)NCc3cccc(OC(F)(F)F)c3)co2)cc1 82071941 HNDDAMKAICJXHI-UHFFFAOYSA-N 433.386 3.595 0 1 IHAF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccco3)n2)C1 82142565 BTADJTLKQXTEIJ-HOTGVXAUSA-N 434.496 3.878 0 1 IHAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893618 ZTIZEUGOGKBJFR-VSKRKVRLSA-N 448.910 3.756 0 1 IHAF O=C(Cn1c(NCc2ccccc2)nc2ccccc21)N1CCN(c2ccccc2)CC1 102753405 RTNZEEPOPDOBLF-UHFFFAOYSA-N 425.536 3.997 0 1 IHAF NC(=O)c1cc([C@@H](O)CO)cc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)n1 114603545 ZTWSEFAVKLPMFW-IBGZPJMESA-N 434.370 3.564 0 1 IHAF Cc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCc3cnc[nH]3)[C@@H]2c2ccc(Cl)cc2)cc1 169719159 JNCNWPROBCNBRM-LEWJYISDSA-N 435.911 3.956 0 1 IHAF Cn1cc(-c2cc(F)c3nnc(Sc4ccc5ncc(NC6COC6)cc5c4)n3c2)cn1 218855127 DAQFJKZJOIPYBT-UHFFFAOYSA-N 447.499 3.779 0 1 IHAF F[C@@H]1CCNC[C@H]1c1cccc(-n2ncc3cnc(-c4cnn(CC(F)(F)F)c4)cc32)n1 224864246 XOPGEDRLDVPEFY-HZPDHXFCSA-N 445.424 3.656 0 1 IHAF CCCC[C@@H](CC)CNc1nc(N2CCC[C@@H](C(N)=O)C2)nc2cc(OC)c(OC)cc12 299877724 HTTWSGHTDRBCJS-IAGOWNOFSA-N 443.592 3.977 0 1 IHAF FC(F)(F)c1ccn(CCc2nc3c(Br)cnc(Br)c3[nH]2)n1 587118521 NXPTUESRJWHAPL-UHFFFAOYSA-N 439.033 3.941 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358287 BUUDXDSBCLCGOL-GMAHTHKFSA-N 426.465 3.830 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)nc1CN1C(=O)c3ccccc3C1=O)CC2=O 587474724 HEJQIXYYOIEECP-JOCHJYFZSA-N 445.475 3.581 0 1 IHAF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCCN1CCOCC1 587519361 ZZWTUVAHUWQIJB-XMMPIXPASA-N 437.536 3.992 0 1 IHAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cnn(-c2ccc(F)cc2)c1N 587867711 NCMNXGZDERFZQG-UHFFFAOYSA-N 446.364 3.568 0 1 IHAF C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccccn1 653672878 RNOGQGIHAFAUBK-JLSDUUJJSA-N 430.512 3.511 0 1 IHAF Cn1ccnc1[C@]1(c2cccnc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962964866 YQBRACGFYIWBHU-JOCHJYFZSA-N 428.458 3.777 0 1 IHAF CC1=C([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)[C@H](c2ccccc2Cl)CC(=O)N1 963494189 YDTRDEYBFOQXLU-READRUSDSA-N 440.927 3.746 0 1 IHAF O=S(=O)(C[C@H]1CS1)c1ccc(-n2cc(-c3ccc(-c4ccncc4)cc3)nn2)cc1 1857577262 YCXZBBJJRRZVJF-HXUWFJFHSA-N 434.546 3.885 0 1 IHAF Cc1ccc(CNC(=O)c2cccc([C@@H](C)Oc3cccnc3Nn3cnnc3)c2)cc1 1857636687 STSIENJYWQPRES-GOSISDBHSA-N 428.496 3.927 0 1 IHAF O=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13571073 XQSSDKFOXDJRCX-UHFFFAOYSA-N 445.450 3.676 0 3 IHAF O=c1[nH]c2ccccc2n1C1CCN([C@@H](c2cccs2)c2nnnn2C2CCCC2)CC1 72141176 UBWYQFQUEKMVKX-NRFANRHFSA-N 449.584 3.919 0 3 IHAF Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccccc2)c2c(F)cccc2F)cc1 1662993 YRSYXODRWQMJDA-KRWDZBQOSA-N 433.476 3.908 0 1 IHAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4207622 SMKAILQYTWOQQL-YSNWRPKNSA-N 428.916 3.860 0 1 IHAF COc1cccc(Cn2c(CNS(=O)(=O)c3ccc(Cl)s3)nc3cccnc32)c1 8600272 XKLLHXKXYMUEAS-UHFFFAOYSA-N 448.957 3.682 0 1 IHAF O=C([C@@H](c1ccccc1)n1cnc2[nH]ncc2c1=S)N1CCC(O)(c2ccccc2)CC1 13919624 JPKWKUYBWYEOPD-HXUWFJFHSA-N 445.548 3.588 0 1 IHAF CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccccc3F)CC1=O)C2 28649132 FHZXANLFOPLEKU-VWLOTQADSA-N 437.603 3.912 0 1 IHAF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccccc1OC 40392757 RSSWEQSAOBEUJO-PMACEKPBSA-N 435.549 3.647 0 1 IHAF O=C(O)CCc1c(/C=C2\C(=O)Nc3ccc(Br)cc32)[nH]c2c1C(=O)CCC2 58468753 OJQKWSXMDZDKJR-LCYFTJDESA-N 429.270 3.806 0 1 IHAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NC[C@@H]3CCCO3)c2cc1OC 82136446 WCSZSSBCHUMKEM-IBGZPJMESA-N 449.555 3.565 0 1 IHAF O=C(c1ccccn1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl 95893987 APOKUSIXFPZUTG-BHDDXSALSA-N 448.910 3.756 0 1 IHAF COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1 103239369 PPPOUAQYRUUFNJ-RXVVDRJESA-N 436.487 3.654 0 1 IHAF COc1ccccc1OCCOC[C@H](O)CN1CCN(c2ccccc2C(C)(C)C)CC1 103254500 PJQDSJILHVIRLG-OAQYLSRUSA-N 442.600 3.571 0 1 IHAF COC(=O)c1ccc(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)o1 115174834 DWSOSNROILWVRA-CYBMUJFWSA-N 449.433 3.581 0 1 IHAF COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2ccc(C(=O)O)nc2)cc1F 143242302 QNRTTZKSCQDAQB-UHFFFAOYSA-N 434.383 3.915 0 1 IHAF COc1ccc(OC)c(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c1 169302179 QXSLRTUWBUCMBW-SYNBWIPHSA-N 444.487 3.514 0 1 IHAF C=CCN1C(=O)[C@@H](CC(=O)c2ccc(F)cc2)S/C1=N\N=C\c1ccc(N(C)C)cc1 222121652 QGZTVZYUJIYVCP-WGRMCDGCSA-N 438.528 3.985 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C1 299880033 LQKCWXJWQOQEPD-WMZOPIPTSA-N 447.988 3.953 0 1 IHAF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4ncnc(N)c4[nH]3)cc2)c(C)c1C 586950960 NWDVNIGEUXUFKM-UHFFFAOYSA-N 436.541 3.945 0 1 IHAF O=C(O)[C@@H]1CN(Cc2ccccc2)CC[C@]12NC1(CC1)Cc1ccc(Br)cc12 961611749 CYHOJLBWVYNWLY-NZQKXSOJSA-N 441.369 3.929 0 1 IHAF CC(=O)Oc1cccc([C@@]2(c3ccc(Cl)nc3)c3ccsc3CCN2C(N)=O)c1 962712268 OFOBFCWZRJNUKI-OAQYLSRUSA-N 427.913 3.951 0 1 IHAF O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@@]23CCCO[C@@H]2OCC3)cc1F 1772582376 HGFKQJPTFSAUJM-WBVHZDCISA-N 447.941 3.692 0 1 IHAF CCOC(=O)CCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857596160 NDLCEYFJWNYTAY-UHFFFAOYSA-N 425.437 3.818 0 1 IHAF CC(=O)OC[C@H](CO)OC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](O)C[C@@]2(C)C(C)=CCC[C@H]12 2356734943 LLGRHTFEBLFXIE-JXIMPZPNSA-N 436.589 3.950 0 1 IHAF C[C@]12CC[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 2356747003 ISOLELCWKGNNOX-QIUWHNDOSA-N 428.569 3.644 0 1 IHAF CCCCN1C(=O)[C@H](CC(=O)NCc2ccco2)CC(C(=O)N(C(C)C)C(C)C)=C1C 199363208 MRGCLQIPSPDJAK-IBGZPJMESA-N 431.577 3.854 0 3 IHAF C[C@@H]1[C@H](CCC(C)(C)O)O[C@@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]12 263590663 GLFCGZPFUUQBJC-BACJEKASSA-N 448.644 3.721 0 3 IHAF Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(-c2ccccc2)cc1 1543778 VGOLBSXVJJOMNA-UHFFFAOYSA-N 442.471 3.796 0 1 IHAF CNC(=O)NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12 3928201 PTGBVENXNHSJDH-NRFANRHFSA-N 448.592 3.821 0 1 IHAF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OC)c2)cc1 13761497 YJGADOCQUFXVMH-AREMUKBSSA-N 446.455 3.831 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@@H](CCN)C4)C(=O)NC2=O)c2ccccc21 13861106 YCZQYYJVJNOMIJ-MRXNPFEDSA-N 438.531 3.611 0 1 IHAF CC(C)CCC[C@H](C)NC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 16032580 DVUZCEVUSFTGRH-QLODZENZSA-N 438.572 3.923 0 1 IHAF biogenic CCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20443503 GMDRWJZDTSFIQI-UHFFFAOYSA-N 429.878 3.761 0 1 IHAF CN[C@H](C)[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(F)(F)F)C1 27996448 LNTNNMBWJUVBRJ-MNOVXSKESA-N 441.425 3.627 0 1 IHAF O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12 34949339 KPPMTUNPHPCOPN-UHFFFAOYSA-N 440.506 3.510 0 1 IHAF CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1COc2ccc(Cl)cc2C1 40420506 AYNMCJOEQAZMQI-QGZVFWFLSA-N 440.931 3.860 0 1 IHAF CSCC[C@H](Nc1nc(-c2ccc(F)cc2F)cs1)C(=O)NC[C@H]1CCCO1 82193292 SWRDGTCNPURBNB-CJNGLKHVSA-N 427.542 3.917 0 1 IHAF CCOC(=O)[C@@H]1CS[C@]2(N1)C(=O)N(C1CCCCC1)c1ccc(Br)cc12 96909004 JWIVFZLTYNMUAV-KXBFYZLASA-N 439.375 3.549 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccccc5)cc4=O)nc31)CN1CCC2CC1 114087283 PKIIKABBASMIPB-UHFFFAOYSA-N 426.520 3.996 0 1 IHAF COCCCOc1cc(C(N)=O)c2ncnc(NCc3ccc(C(F)(F)F)cc3)c2c1 114346133 GJOLOIJGOFZXST-UHFFFAOYSA-N 434.418 3.775 0 1 IHAF O=C(Nc1ccc(C2=CCN(C(=O)C3CCOCC3)CC2)nc1)N1Cc2ccccc2C1 166680813 XVHJZLXRPKFYOD-UHFFFAOYSA-N 432.524 3.672 0 1 IHAF CC[C@H](CO)Sc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br 168667870 GLHAYKFNIDJXMB-YDGUKXNOSA-N 431.381 3.881 0 1 IHAF O=C(Nc1nnc(C(F)(F)F)o1)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 169310048 QXKYEEGVKUBIOM-UHFFFAOYSA-N 446.794 3.795 0 1 IHAF CC1=NC(=O)N[C@@H](c2ccc(OCCOc3cc(C)nc4ccccc34)cc2)[C@@H]1C(=O)O 169720028 DEXUEAINHVVMAR-YADHBBJMSA-N 433.464 3.927 0 1 IHAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NC[C@@H](O)c2ccccc2)cc1 299879280 KLWIUETVKGBYKV-GIFXNVAJSA-N 429.520 3.694 0 1 IHAF CCOC(=O)c1c[nH]c2ccccc2c1=Nc1ccc(OCCCN2CCOCC2)cc1 473170091 PWOFLTLBFDEBPO-UHFFFAOYSA-N 435.524 3.678 0 1 IHAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(C(=O)OCC)CC3)o1)CC2=O 587474264 FVZMLWGCRVUQQO-HXUWFJFHSA-N 428.485 3.923 0 1 IHAF C[C@@]1(c2cc(N3CCOCC3)ccc2N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587599115 ZWDHWGDXVRRDTE-RDGATRHJSA-N 432.476 3.688 0 1 IHAF O=C([C@H]1CCc2nnc(C3CC3)n2C1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587658922 WKIBOYSWYXPNNH-HNNXBMFYSA-N 447.445 3.713 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)/C=C\C(=O)O)cc2)N1 587745650 WZIAMTKPLFCQIT-MAKMBMFYSA-N 447.304 3.965 0 1 IHAF CC(C)N1CC2CN(C(C)C)CC(C1)C21N[C@@H](C)Cc2ccc(F)c(Br)c21 587776534 XFKZOOVNPRCJSZ-DPOMWHLISA-N 438.429 3.998 0 1 IHAF CN1CC[C@H](N(C)C(=O)C2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)C1 653758392 RZMGICVEQINHBS-IBGZPJMESA-N 435.597 3.737 0 1 IHAF COc1ncccc1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963449760 SDNIJRILWXRQAB-LVXARBLLSA-N 441.487 3.987 0 1 IHAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)c(F)c21 1857577744 LRGJKKWCXGUDAA-QGZVFWFLSA-N 447.510 3.590 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccc(C(F)(F)F)n2)C1=O 1857590628 MNWMAFFICUVGRW-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF CN1CCN(Cc2cccc(-c3cccc(-c4cn([C@H]5CN6CCC5CC6)nn4)c3)c2)CC1 1857616738 ZCDFRSRFXXUSFF-MHZLTWQESA-N 442.611 3.626 0 1 IHAF CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O 1857763551 PEIHYHWPPPLALT-RTBURBONSA-N 429.517 3.573 0 1 IHAF CC1=C[C@H](CNS(=O)(=O)Cc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 2356372796 MLLZWBSZKXPYSZ-YTFSRNRJSA-N 432.630 3.973 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 2356516876 MZJMRYUDVXMCHH-HPDZABKGSA-N 446.628 3.800 0 1 IHAF COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc(-c3ccccc3)cc2OC)ccc1O 2356866756 WHCVAWWOUGIJPS-PKTZIBPZSA-N 426.465 3.558 0 1 IHAF COc1ccc(CCCNC(=O)[C@H]2Cc3c(-c4ccc(NC(C)=O)cc4)ccnc3O2)cc1 61905494 QLNTWCXKKPPMHE-XMMPIXPASA-N 445.519 3.768 0 3 IHAF COc1ccc(CN2C(=O)CCC[C@@]2(C)c2nnnn2-c2c(C)cccc2C)cc1OC 203465258 GAQRYWXTDTVJGD-DEOSSOPVSA-N 435.528 3.724 0 3 IHAF Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1CNN1CCCCC1 20149032 IMHOFYWDXRUQBM-UHFFFAOYSA-N 446.534 3.830 0 1 IHAF in-vitro CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nccc(-c2ccccc2)n1 27315680 MJIJCXZORNHSKX-HXUWFJFHSA-N 434.521 3.553 0 1 IHAF CCN(CC)C[C@H]1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21 29415181 BBXUFVFKSJHXJC-LJQANCHMSA-N 435.572 3.817 0 1 IHAF CCOC(=O)c1ccc(Nc2cc([C@@H]3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)cc1 66105098 VISPRZALIOPZFK-QGZVFWFLSA-N 445.527 3.517 0 1 IHAF COc1cc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC 72315851 DREWJJJKWOJZQM-NSHDSACASA-N 433.390 3.641 0 1 IHAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C)C(=O)OCCc2ccccn2)cs1 82070928 KHEZGIVAZNFNGL-HNNXBMFYSA-N 425.510 3.508 0 1 IHAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)C2CC(F)(F)C2)c1 114347693 GTGQIIVTDZEGPK-LBPRGKRZSA-N 425.439 3.886 0 1 IHAF COc1ccc(CCN2C(=O)C(=O)[C@H](C(=O)c3ccco3)[C@@H]2c2cccs2)cc1OC 169687223 PXRKOYNZASCFHI-PMACEKPBSA-N 439.489 3.553 0 1 IHAF FC(F)(F)Cc1cc2c(N3CCN(c4nnc(C(F)(F)F)o4)CC3)ncnc2s1 220717286 KCQPEJMYBSYJAS-UHFFFAOYSA-N 438.357 3.525 0 1 IHAF COC(=O)c1cc(Cl)c2[nH]c(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc2c1 586955281 OQANUQYMFAWZAU-UHFFFAOYSA-N 447.944 3.880 0 1 IHAF COc1c2c(c(OC)c3occc13)OC(C(=O)O)=C[C@]21CC(=O)c2cc(C)cc(N)c2O1 587407628 DELJKUDZMOECKB-HSZRJFAPSA-N 437.404 3.562 0 1 IHAF C[C@]1(c2ccc(N(CC(=O)O)N=O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573620 TWFAEFSQVCAUHK-NZQKXSOJSA-N 434.404 3.842 0 1 IHAF CN1CCc2c(Br)cccc2[C@@]1(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 963289660 QBONKOZYMJWEJL-PXNSSMCTSA-N 425.367 3.788 0 1 IHAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cccc(C(C)(C)C)c4)C3)n2)c1 1772636508 YKSFOCRIVGAVPR-UHFFFAOYSA-N 432.528 3.540 0 1 IHAF CCOC(=O)C1=CC(=CCC(C)C)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3 2356729479 KCEPMUJPVBNSRR-SFHVURJKSA-N 432.513 3.531 0 1 IHAF COc1ccc(S[C@]2(C(=O)NCC(C)C)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470041 WVYPRBSRKJXPEO-FYYLOGMGSA-N 428.554 3.568 0 3 IHAF CCOc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4050890 LLXRMVQNNBKRGN-CVJWPJSTSA-N 444.531 3.897 0 1 IHAF CC[C@@H]1CCCCN1S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 4758667 ITGJBPBFKQTQCG-MRXNPFEDSA-N 441.391 3.701 0 1 IHAF CC(C)=CCc1c(O)c(C[C@@H](O)C(C)(C)O)c2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2 14780821 HSPZURODGUDKAX-WOJBJXKFSA-N 442.508 3.693 0 1 IHAF biogenic CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c(=O)oc3ccccc32)CC1 27896608 UBHSKAQBFPXIDN-UHFFFAOYSA-N 437.540 3.519 0 1 IHAF O=C(NC(=O)c1ccccc1)NC1CCN(CCCC(=O)c2c[nH]c3ccccc23)CC1 27996803 RHIPSHFOQATYEU-UHFFFAOYSA-N 432.524 3.735 0 1 IHAF CCOC(=O)C[C@H]1C(C(=O)OCC)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21 43067027 YCQHMLQVIFMCCE-LJQANCHMSA-N 441.480 3.533 0 1 IHAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(-c4ccsc4)ccc3nc2-1 71296523 MECSEUFTJRYOTI-DEOSSOPVSA-N 430.485 3.808 0 1 IHAF Cc1nc(-c2cnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)cn23)no1 71317250 OLKGECFEMGIHJD-UHFFFAOYSA-N 432.465 3.556 0 1 IHAF Cc1nc2cnc(Oc3ccc4c(c3)OCO4)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 73313938 FMJPREYATSHGCP-KRWDZBQOSA-N 436.512 3.741 0 1 IHAF O[C@H](CSc1nnnn1-c1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 84688455 HVOHXGINKGKNHS-QHCPKHFHSA-N 431.565 3.818 0 1 IHAF O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@@H]1CN1Cc2ccccc2C1=O 95872240 CENUFSLZJTXDBJ-VJBWXMMDSA-N 432.520 3.659 0 1 IHAF O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(C(F)(F)F)ccc3o2)CC1 96271079 XSDGJJPOCFJUJG-BBRMVZONSA-N 425.451 3.730 0 1 IHAF CN(C)C(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116254579 QVOPTQYYSQKUBC-VWLOTQADSA-N 441.491 3.506 0 1 IHAF O=C1CCCN1c1cccc(-c2nc([C@H]3CCCCN3C(=O)COc3ccccc3)no2)c1 143461545 BYKFWPYOHPDXQS-OAQYLSRUSA-N 446.507 3.996 0 1 IHAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(C4(O)CCOCC4)ccc3F)nnc12 145782619 FDLZHEQILHYKJT-UHFFFAOYSA-N 447.392 3.804 0 1 IHAF CCCN1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(OCC(F)F)c3cn2)C1 209339623 BBYPMVGASZWEAR-AEFFLSMTSA-N 444.486 3.601 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3CCc3ccccc3)cc2[nH]1 224148929 IRICHZKTBZWNJG-VWLOTQADSA-N 442.475 3.633 0 1 IHAF O=C(Nc1cccc(Br)c1)c1ccc(OCCCN2CCOCC2)cc1O 261173526 UHIGGIAEEFEQGV-UHFFFAOYSA-N 435.318 3.508 0 1 IHAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(N)c(N)cc3[nH]2)C[C@@H](C)O1 586967992 IKZMQTMODZEBDS-BETUJISGSA-N 435.557 3.576 0 1 IHAF CC(=O)N[C@H](Cc1nc2c(Br)ccnc2[nH]1)c1ccc(Br)cc1 586983943 BAAJMJFTZOFETC-CYBMUJFWSA-N 438.123 3.903 0 1 IHAF CN(C)C(=O)c1ccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c2c1 587004509 VMPJDWIBMGIXLH-GFCCVEGCSA-N 428.286 3.663 0 1 IHAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587111965 FYEOLKHVSKHCCO-JOCHJYFZSA-N 446.473 3.814 0 1 IHAF CC[C@@H](c1nc2cc(OC)c(OC)cc2[nH]1)n1cc(I)c(C)n1 587184034 AXYMAULCUCXCLO-ZDUSSCGKSA-N 426.258 3.689 0 1 IHAF Cn1ncc(Br)c1C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653817 LZPGBZGQWXGLDL-UHFFFAOYSA-N 445.223 3.526 0 1 IHAF Cc1nn(CC(=O)OC(C)C)c(C)c1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587754879 FIHMLAKJHVPMPX-PRWKNARSSA-N 438.341 3.977 0 1 IHAF CC[C@@H](N[C@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(-n3cccn3)nc2)c1F 1772589438 NZFCXHVGXYVCHG-CXAGYDPISA-N 443.910 3.595 0 1 IHAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@H](OC(C)=O)[C@@]32O)C1 2356576408 ZMARCPJBXJBWTL-SGRVPLCJSA-N 432.557 3.743 0 1 IHAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1)C1CCCC1 3841301 KLAVIHUUDNVVKM-JTSKRJEESA-N 435.499 3.724 0 1 IHAF biogenic C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCN3CCOCC3=O)C[C@@H]21 3989935 YFWHVNXTRQFUSK-IIDMSEBBSA-N 435.490 3.643 0 1 IHAF C[C@@H](CNC(=O)c1ccc2c(Cl)c[nH]c2c1)NC(=O)c1ccc(-n2ccccc2=O)cc1 28822827 NMWXUURYTMTKFA-HNNXBMFYSA-N 448.910 3.521 0 1 IHAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)O[C@@H]3O[C@H](C)C(=O)[C@]2(Cl)[C@@H]31 31162450 LWVKUHVPOAOGQO-VFBRZKFYSA-N 448.943 3.856 0 1 IHAF biogenic CCC[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC 34376548 BGMYTBSSMPGCDX-DEOSSOPVSA-N 442.581 3.996 0 1 IHAF Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(F)c1F 36088274 WQCOYHWSQLUYIH-UHFFFAOYSA-N 437.385 3.583 0 1 IHAF CNc1ccc(NC(=O)c2cn(Cc3c(F)cccc3F)c3ccc(O)nc3c2=O)cc1 73157260 XAIXRJONTNTVTN-UHFFFAOYSA-N 436.418 3.723 0 1 IHAF COc1cc2nc(N3CCN(C)CC3)nc(NCCCCc3ccccc3)c2cc1OC 82128960 JQCHZXHYWKIQME-UHFFFAOYSA-N 435.572 3.834 0 1 IHAF CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ccc4c3)[C@@H]2O)c1 84668846 GZRMXDBZPVHCTP-QDSKXPNFSA-N 440.609 3.572 0 1 IHAF O=C1NCc2cccc(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)c21 84669887 ADKLWTJYNHIZGI-UHFFFAOYSA-N 435.871 3.856 0 1 IHAF O=c1c(O)c(-c2ccc(O)c(Cc3ccccc3)c2)oc2cc(O)cc(OCCCO)c12 85569465 AYQWWAVZRCKBKA-UHFFFAOYSA-N 434.444 3.929 0 1 IHAF biogenic,in-vitro CC(=O)OCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 85643878 VJNHBXVQAPBFRK-LOSJGSFVSA-N 444.531 3.838 0 1 IHAF biogenic,in-vitro CCCN(C[C@@H]1CCOC1)c1c(OC)nn2c(-c3cnc(N(C)C)cc3OC)csc12 96172535 XFPNPAVYRCCWOP-HNNXBMFYSA-N 445.589 3.794 0 1 IHAF COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(F)cc5s4)C[C@H]3C2)c(OC)c1 116828490 IMWGXUWFWGKBGX-ZIAGYGMSSA-N 427.501 3.661 0 1 IHAF N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2[C@@H]1Cc1ccccc1 142566571 WPZBXZGOUNJUGW-DQEYMECFSA-N 436.577 3.644 0 1 IHAF CC1CC(N(C[C@](C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)C1 148577920 KUQPYGDQEAAVJO-UGWBUTRLSA-N 436.524 3.884 0 1 IHAF C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(-c2n[nH]c3ccc(-c4nn[nH]n4)cc23)c1 167644088 LPXXVNOCVXNJGE-CQSZACIVSA-N 425.452 3.816 0 1 IHAF CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4nccc(O[C@H]5CCCN(C)C5)n4)c3c2)o1 204759495 CIWKLGOVYCXUEM-INIZCTEOSA-N 433.516 3.968 0 1 IHAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2ccn(-c3ccc(Cl)cc3)n2)n1 221673332 ZORATSZUVFSTGC-PMUMKWKESA-N 442.907 3.503 0 1 IHAF O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@]12c1ccc2c(c1)OCO2 299819670 BCIWRLNQSMQKBT-XMMPIXPASA-N 434.398 3.506 0 1 IHAF C[C@@H]1CC[C@@H](c2nc(C(C)(C)O)c(C3CC3)o2)CN1C(=O)c1ccccc1-n1nccn1 473086991 JJUJCSCLIFGWIQ-NVXWUHKLSA-N 435.528 3.768 0 1 IHAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(C)c(Br)cnc4[nH]3)CC2)cc1 586955549 QKTDKWVRVQLSGD-UHFFFAOYSA-N 449.374 3.906 0 1 IHAF CCOc1ccccc1[C@](N)(c1nc2ccc(CN3CCOCC3)cc2[nH]1)C(F)(F)F 587092962 PNANAEFCGMMQCC-NRFANRHFSA-N 434.462 3.558 0 1 IHAF COc1ccc(-c2nc3ccc(OCCN(C)C)cc3[nH]2)c(I)c1 587179925 JDSJBHOCBGHEEA-UHFFFAOYSA-N 437.281 3.784 0 1 IHAF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@]4(C)[C@H]3CC[C@@]21C 587560409 HLIQVECEJLQHSO-MRHMLJHUSA-N 449.551 3.938 0 1 IHAF Cc1c(C(=O)C[C@]2(C(F)F)N[C@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587720892 OPFWCSWKJCCDSO-LZVRBXCZSA-N 430.268 3.898 0 1 IHAF CCOC(=O)C(C(=O)OCC)[C@@]1(C(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587797578 MIVJJDRPLWVKEX-ODXCJYRJSA-N 444.341 3.716 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587800734 YOYUGDUICWPWKX-YEJXKQKISA-N 438.337 3.508 0 1 IHAF CCCC[C@]1(CC2OCCO2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963150025 PUIYXNLACJNLGC-XOBRGWDASA-N 426.535 3.538 0 1 IHAF CCc1ccc([C@]2(CC(=O)C(F)(F)F)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)s1 963522009 DNFFMVXMGGRDGH-DJJJIMSYSA-N 427.444 3.689 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N(C)C[C@@H]4CCCNC4)cc3)sc2n1 1857588124 ZTYWDJWORNMTEO-GOSISDBHSA-N 437.613 3.595 0 1 IHAF Cn1cc(-c2ccc(Cn3nc(C(=O)N[C@H]4CCCC[C@@H]4O)c4ccccc43)cc2)cn1 1857641997 REYXLPZQHJDXNO-GMAHTHKFSA-N 429.524 3.518 0 1 IHAF Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1 1857752117 VIXKCXIELHNOAH-OAQYLSRUSA-N 442.585 3.535 0 1 IHAF CCCCN1CCN(c2ccc(S(=O)(=O)Nc3cc(OC)cc(OC)c3)cc2)C1=O 1857768535 IZLYHZMKANFIIO-UHFFFAOYSA-N 433.530 3.547 0 1 IHAF O=C(NCc1ccc(F)cc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CC2CCCCC2)nn1 2356298680 SRMNDNZGEIWKBG-TUACAJSNSA-N 439.579 3.567 0 1 IHAF COc1ccc2c(c1)CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 13807850 SMGPPOYWLBSXLR-OXJNMPFZSA-N 447.560 3.575 0 1 IHAF CCOC(=O)[C@H]1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1ccc(OC)cc1 26644585 BFEBOKBHJRQBAH-KRWDZBQOSA-N 445.324 3.508 0 1 IHAF COc1ccc(Cc2cc(C3CCN(C(=O)c4ccc5c(c4)CCO5)CC3)nc(N)n2)cc1 40861557 SHXZRSYUYMHUAL-UHFFFAOYSA-N 444.535 3.613 0 1 IHAF CC[C@H]1/C(=C/c2ccccc2-c2ccccc2)[n+]2cccc(OCC(=O)O)c2[C-]1CC(N)=O 53651122 HWZSPQKHQXMRHQ-QKYYUXOMSA-N 442.515 3.940 0 1 IHAF CCCC[C@H](CC)CNc1nc(N2CC[C@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 82128489 ILQHXFQFNVSRDW-ROUUACIJSA-N 443.592 3.990 0 1 IHAF O=C(Nc1ccccc1COCCO)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1 95574961 QBTMCFACBFWXTL-HSZRJFAPSA-N 437.515 3.884 0 1 IHAF COC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(I)cc1)N2C(=O)C(C)C 100761498 QGYQHGWHZCMPIT-LUKYLMHMSA-N 441.309 3.583 0 1 IHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]1c1[nH]cnc1Cl 103222096 HGXXGGLWEKZYOD-GOSISDBHSA-N 429.904 3.647 0 1 IHAF CC[C@H]1CCCCN1Cc1ccc(CNC(=O)Cn2ncc3c4ccccc4nc-3c2O)o1 103536205 NGHZJJAXSOAARK-KRWDZBQOSA-N 447.539 3.916 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(OCc5ccc(Cl)cn5)cc4=O)cc31)CCNCC2 115012132 SPTFPVIXRKTUDZ-UHFFFAOYSA-N 434.927 3.645 0 1 IHAF O=C(N[C@H](CC(F)(F)F)c1ccccc1)c1cc(C(=O)N2CCCC2)n2c1COCC2 146091947 DTWFODPIVFSRHD-QGZVFWFLSA-N 435.446 3.678 0 1 IHAF O=C(c1ccc(F)cc1)[C@@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195065409 VIHWKPLDJKOFHT-JBWVFTETSA-N 447.506 3.659 0 1 IHAF COCCN([C@@H]1CCN(Cc2c(-c3ccccc3)[nH]c3c(C)cccc23)C1)S(C)(=O)=O 299824386 VEWYZZBAGCXJMJ-HXUWFJFHSA-N 441.597 3.626 0 1 IHAF COc1ccc(-c2oc(C3CCCC3)nc2C)cc1S(=O)(=O)N[C@H]1CC[C@H](O)CC1 299835841 YEZCDVHZHKINDC-IYARVYRRSA-N 434.558 3.898 0 1 IHAF COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)C(=O)N1CCOCC1 299860739 HAXUSKBOXWTQEJ-UHFFFAOYSA-N 428.872 3.547 0 1 IHAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)cc1 299881086 NJOJMMKMAVBDLT-PDXHDDNESA-N 429.948 3.897 0 1 IHAF O=c1c(-c2nc3cc4c(cc3[nH]2)OCCO4)cc(Br)cn1Cc1ccccc1 587007049 WVZKHJYBRDNXIJ-UHFFFAOYSA-N 438.281 3.974 0 1 IHAF CC(=O)NC1(c2nc3c(I)cnc(Cl)c3[nH]2)CCC(C)CC1 587234888 YHECNPGJIZPFKG-UHFFFAOYSA-N 432.693 3.757 0 1 IHAF CCOC(=O)C[C@]1(c2cc(C)nn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587344121 VXNYXGUHPVLSBS-LADGPHEKSA-N 438.455 3.781 0 1 IHAF O=C(O)c1ccc(Cn2cc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c3ccccc32)o1 962896306 JTCXUDZCMIRCHX-UGKGYDQZSA-N 434.423 3.808 0 1 IHAF COc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cccs2)C3)cc(OC)c1OC 1772611103 DNNZXZMXDUCHGH-UHFFFAOYSA-N 426.498 3.506 0 1 IHAF COc1ccc(-c2noc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC 1857613209 CVSJMGJYIXRPBG-UHFFFAOYSA-N 433.346 3.900 0 1 IHAF O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1 1857654292 UPMMAODZPJOUJM-KDURUIRLSA-N 425.598 3.979 0 1 IHAF CCOc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccccc1 1857745681 MZOVKMZVBOOAHK-GFCCVEGCSA-N 427.320 3.597 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)C[C@@H]1C[C@H]2CC[C@H]1C2 1857775173 FGDRSOIJICKCJP-MUGJNUQGSA-N 426.582 3.853 0 1 IHAF Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc12 13132099 KLMMAKNMYZDQAM-IYBDPMFKSA-N 441.553 3.733 0 3 IHAF O[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Cn1ccc2cccnc21 26576609 FVVGWGPKJPPLGH-VWLOTQADSA-N 426.564 3.804 0 1 IHAF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O 34800005 VFRFZAHRSWUZQO-GOSISDBHSA-N 429.883 3.624 0 1 IHAF O=C1Nc2ccc(-c3ncc[nH]3)cc2[C@@](CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1 45245267 DWZVMPOKZGECQV-IBGZPJMESA-N 434.349 3.966 0 1 IHAF CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1 45375197 NUXMDKWZVUQHTP-UHFFFAOYSA-N 449.477 3.600 0 1 IHAF O=C(CN1CCCC1)Nc1ccc(CCc2ccc(NC(=O)CN3CCCC3)cc2)cc1 66111656 DPIBJBRNIODQDR-UHFFFAOYSA-N 434.584 3.540 0 1 IHAF NS(=O)(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc(F)cc1F 73390735 UHDDXTNOFKQWHZ-UHFFFAOYSA-N 449.866 3.624 0 1 IHAF N[C@@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 88261179 HUWUEKIVCBVROA-DHIUTWEWSA-N 433.017 3.812 0 1 IHAF O=C(Cc1ccc2c(c1)CN=C2c1nc2ccc(N3CCOCC3)cc2[nH]1)[C@@H]1CC1(F)F 96174722 YLJGVXPRNVMFJZ-SFHVURJKSA-N 436.462 3.517 0 1 IHAF CCOC(=O)c1cc2c(oc1=O)-c1c(c(C(=O)OCC)n(Cc3ccccc3)c1C)CC2 101621059 JBDPEMUJISZXQD-UHFFFAOYSA-N 435.476 3.917 0 1 IHAF CC(C)(N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O)C(F)(F)F 148231836 PNMRRSHDAKYZHI-AWEZNQCLSA-N 428.476 3.758 0 1 IHAF CN1CCN(CCN2CCC3(N(C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 195442564 BUVBJYNPGBWJPU-GMJLJOIUSA-N 446.683 3.970 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3CCO4)CC2)CC1)C1(O)CCC1 261118409 JCOIGYVGPKMQRM-XUTJKUGGSA-N 426.601 3.781 0 1 IHAF COc1ccc([C@H](C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2cnc(O)cn2)cc1 299825810 OKQMLFBKCQXXFL-JOCHJYFZSA-N 448.523 3.940 0 1 IHAF CCCC[C@@H](CC)CNc1nc(N2CC[C@@H](NC(C)=O)C2)nc2cc(OC)c(OC)cc12 299878151 ILQHXFQFNVSRDW-QZTJIDSGSA-N 443.592 3.990 0 1 IHAF COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1 299878489 JDTPPNWNRDITKC-UMGRFYCVSA-N 443.496 3.806 0 1 IHAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1 586946288 JATMFOHPRDYUPJ-AWEZNQCLSA-N 425.432 3.706 0 1 IHAF COC(=O)c1ccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c2c1OC 586985553 OGYNXUHNFLXICB-INIZCTEOSA-N 446.301 3.541 0 1 IHAF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c(O)nc(N)nc4[nH]3)cs2)cc1 587014477 QYPQTIGMZADRTH-UHFFFAOYSA-N 439.501 3.702 0 1 IHAF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(I)cnc2[nH]1 587038631 AKUZBJNZNQANBE-JTQLQIEISA-N 432.287 3.545 0 1 IHAF NC(=O)c1cccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170449 CQUILYRSBIDTNT-UHFFFAOYSA-N 444.875 3.922 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(OC(C)=O)cc1Br)[C@@H](C2)C3=O 587413727 PMLFGERHMXNLTI-RBZFPXEDSA-N 433.254 3.880 0 1 IHAF CCOc1ccc(-c2nn(C(=O)c3cncnc3C)c(=O)c3ccccc23)cc1OCC 587671651 OYPLAFXIVVGBFN-UHFFFAOYSA-N 430.464 3.648 0 1 IHAF Cc1nn(C)cc1C(=O)C[C@]1(C(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587724062 ZDGKQCYBQUGEHD-LZVRBXCZSA-N 430.268 3.898 0 1 IHAF COC(=O)C(=O)C[C@]1(c2ccccc2F)N[C@@H](C)Cc2cc(Br)c(F)cc21 587731800 ZZFUPKQXNKEQPT-PRWKNARSSA-N 438.268 3.637 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(Cc3ccccc3)C[C@@H]2C(=O)O)N1 587761073 ODSKLKGTKXFUCO-PJUBBZNESA-N 433.321 3.534 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2ccc(F)c(Br)c21 587833953 JDWHMKWWOGARAK-QKVFXAPYSA-N 434.305 3.864 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)C1(CCN(c3cccc(Br)c3)CC1)NCC2 962933353 UODNBCBQMLBOAP-UHFFFAOYSA-N 428.374 3.792 0 1 IHAF C[C@]1(Nc2ncc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772590143 UGCBWTSZNUXSMP-YWZLYKJASA-N 443.433 3.501 0 1 IHAF CCn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)c2)cn1 1772605224 OJVHVPIDNAJTJD-HSZRJFAPSA-N 445.498 3.817 0 1 IHAF C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21 1772613774 SQCWRKWHNFSKLS-QGZVFWFLSA-N 439.878 3.971 0 1 IHAF CCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4OC)n3)OC2=O)C(=O)O1 4199143 LHQPWHRGXPYDGT-GBSMKCJWSA-N 446.525 3.786 0 1 IHAF COc1ccc([C@@H]2Cc3cc(SC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450883 GAUREEYKZCJLSB-JTHBVZDNSA-N 442.581 3.583 0 1 IHAF O=C(Cc1ccccc1)NC1CCN(Cc2ccccc2I)CC1 13470612 PXDZOPOIDRWDLS-UHFFFAOYSA-N 434.321 3.615 0 1 IHAF CC1(C)COC(=O)/C=C/C=C\CCCCCCCOC(=O)[C@H]2CCCCN2C(=O)C1=O 26960268 CEQYRHXUFZDITL-YELIAJHTSA-N 433.545 3.516 0 1 IHAF CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)ccc1OC 27558040 AAAKBEWYWAMEEW-IBGZPJMESA-N 433.545 3.566 0 1 IHAF CC(C)OC(=O)[C@H](C)NC(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3 66128451 FIWCGCJGMFXLRE-SJORKVTESA-N 437.540 3.618 0 1 IHAF O=c1c(NCc2ccsc2)c2n(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1)CN2 82208505 YDDYBOTVEIYCCW-HXUWFJFHSA-N 430.533 3.747 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95877054 RPTGGNGSRVNLFR-GVAUOCQISA-N 434.584 3.625 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccccc3C)cc2)c1 100107206 LXSXYRZQHOFIHV-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF CCN(CC)c1ccc2c(c1)Oc1ncn(N)c(=N)c1[C@@H]2c1ccc(Br)cc1 102820130 FVYFVHBILJWIBT-GOSISDBHSA-N 440.345 3.971 0 1 IHAF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(NC(=S)Nc2ccccc2F)cc1 103279160 HUYKIYCVRNPZMA-GOSISDBHSA-N 444.557 3.991 0 1 IHAF C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@](C)(O)CO2 118937048 ILVZNZHXRYGRGV-MDHMPCGWSA-N 448.644 3.880 0 1 IHAF endogenous,in-man CCCS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@H](N)CC2 142516518 HDGHIKMXIKEDJC-FCHUYYIVSA-N 437.005 3.648 0 1 IHAF CC(C)[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)c2n1CCOC2)c1ccc(F)cc1 146145662 NNOPDCQBSPUJPO-KSFYIVLOSA-N 427.520 3.909 0 1 IHAF CSc1nnc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@H]2c2ccc(C)cc2)s1 169692334 YWYKRTJBNVIINV-LSDHHAIUSA-N 427.507 3.626 0 1 IHAF O=C(O)CCCCCCc1c(O)n(Cc2ccccc2)c(=O)n1C[C@@H](O)C1CCCCC1 169692542 ZTWOBAGECLBGCD-JOCHJYFZSA-N 444.572 3.923 0 1 IHAF Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(O[C@@H]6CCNC6)cc5c4)n3c2)cn1 218856923 LYMLETGJHFLVLH-GOSISDBHSA-N 443.536 3.570 0 1 IHAF O=C(c1cn2c(ccc3c(C(F)(F)F)cc(C(F)(F)F)nc32)n1)N1CCC[C@@H]1CO 473150033 LAIBEPAHNDUXQI-SECBINFHSA-N 432.324 3.517 0 1 IHAF CCS(=O)(=O)NCCCc1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586941926 DWVUNJCRXBRGOL-UHFFFAOYSA-N 432.384 3.622 0 1 IHAF COc1ccc2nc(CSc3nc4ccccc4nc3N3C[C@@H](C)O[C@H](C)C3)[nH]c2n1 586968990 FKCNTUGOAPTFQC-ZIAGYGMSSA-N 436.541 3.816 0 1 IHAF COc1cc(Br)cc(C=O)c1OCc1nc2cc3c(cc2[nH]1)NC(=O)CC3 586980617 YVCKHEGXSAZRBS-UHFFFAOYSA-N 430.258 3.610 0 1 IHAF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(F)c1 587145789 QTMLHAYISNMUJI-UHFFFAOYSA-N 425.441 3.690 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCC(O)CC3)ccc2N)N1 587771047 UZYWGNXVZNSSBQ-DMZKTXOQSA-N 448.380 3.929 0 1 IHAF CC(C)n1cc([C@]2(C(F)(F)F)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)cn1 962660385 HEZKRPUKSTXNDZ-LEWJYISDSA-N 432.446 3.917 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2c[nH]c3ccccc23)N[C@@H](C)Cc2c(OC)ccc(OC)c21 963634105 JEMOMXNZTCEFAX-ODCWNRFASA-N 436.508 3.751 0 1 IHAF N[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)CC[C@H]1F 1772606028 LPHDIQKURFDTPO-PBHICJAKSA-N 439.445 3.689 0 1 IHAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2c1CCCC2 1857583693 RITIYIUBVRXVBU-JFFVOTQRSA-N 435.503 3.761 0 1 IHAF COc1ncc(N2CCc3ncnc(-c4ccnc(N[C@H]5CC[C@H](O)CC5)c4)c3C2)cc1C 1857608702 RXKIAMVXRIBVOB-KESTWPANSA-N 446.555 3.529 0 1 IHAF COc1ccc(Br)cc1[C@H](C)NC(=O)N(C)S(=O)(=O)c1ccccc1 1857633173 ZUWWYKBSICPLQQ-LBPRGKRZSA-N 427.320 3.549 0 1 IHAF CN1C(=O)[C@@H](Cc2cccnc2)N(Cc2ccc(C(=O)O)cc2)C(=O)c2ccc(Cl)cc21 1857647726 NFVCXYRJOLISDM-OAQYLSRUSA-N 449.894 3.663 0 1 IHAF C[C@]1(O)CCN(C(=O)COc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356359049 CDWBZXWECRSFHP-FIXSFTCYSA-N 442.581 3.527 0 1 IHAF C[C@H]1CC[C@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)NC1 2356775946 PXQFHWPNHJMPKN-KTWJEYAXSA-N 431.661 3.892 0 1 IHAF CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)c2ccccc2F)c2cc(C(N)=O)ccc2O1 758496 CKCFQKCXGRWCTC-OXJNMPFZSA-N 426.488 3.848 0 1 IHAF O=C(c1ccc2c(c1)[C@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2)N1CCC(O)CC1 5071183 ONFVDGBAUBMVGA-IFMALSPDSA-N 428.573 3.579 0 1 IHAF COc1ccc(C(=O)NC[C@@H](C)Oc2cccnc2)cc1OC1CCN(C(C)C)CC1 12308701 BSZAGKQVZVHTGI-GOSISDBHSA-N 427.545 3.539 0 1 IHAF CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCC[C@H]3CO)nc21 27332434 HEZJNVQXFLZZTE-INIZCTEOSA-N 434.466 3.999 0 1 IHAF C[C@H](CCCC(C)(C)O)[C@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 28972235 HRSCYVHZLUCLNT-PJPNZXBJSA-N 446.628 3.688 0 1 IHAF CN(Cc1cccc(C(F)(F)F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 34636445 ISHJYWJLUSCDNG-IBGZPJMESA-N 426.389 3.595 0 1 IHAF O=C(NC(=S)Nc1ccccc1)Nc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1 71295951 QQBABYSKSWBAPH-UHFFFAOYSA-N 430.489 3.935 0 1 IHAF O=C(c1cc[nH]n1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72185663 TVYWQYOOHZAWEM-FQEVSTJZSA-N 429.446 3.807 0 1 IHAF COc1ccc(NC(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)C2CCCC2)cc1 95893414 AGXRSXSDXOLYBO-ZLNRFVROSA-N 435.524 3.593 0 1 IHAF COc1cc(/C=C/c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc(OC)c1OC 96284424 GYJROTXLCBBVRP-BQYQJAHWSA-N 428.441 3.959 0 1 IHAF CC[C@@H](NC(=O)C1CCC(C/N=c2/c(N3CCCCC3)c(O)c2=O)CC1)c1cccs1 103533719 VVBNDLCNZGPPKE-LFGNRWTQSA-N 443.613 3.654 0 1 IHAF COC(=O)[C@H]1[C@@H](OC(=O)C(Cl)(c2ccccc2)c2ccccc2)C[C@@H]2CC[C@@H]1N2C 105517463 CBJOUDDJDVEZLS-XSDIEEQYSA-N 427.928 3.737 0 1 IHAF COc1ccccc1C(=O)Nc1cccc(CNc2ncnc3c(C(N)=O)cccc23)c1 114343995 NQOIWUCLZREOSK-UHFFFAOYSA-N 427.464 3.602 0 1 IHAF Cc1nc(C)c(-c2cc3nc(N4CCCC4)cc(NCC(C)(C)O)n3n2)nc1CC(C)C 118828759 SGRMTLFSTVHZBB-UHFFFAOYSA-N 437.592 3.785 0 1 IHAF CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)C(C)(C)C)[C@@H]2c2ccccc2OCCO)cc1 169694999 SUFJDWJGTMFJTQ-UXHICEINSA-N 441.549 3.668 0 1 IHAF CCCc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n(C)n1 169707961 YSUBQIWVTVJWIU-UHFFFAOYSA-N 431.500 3.577 0 1 IHAF CCOC(=O)C[C@H]1c2cc(-c3cc(OC)cc(OC)c3)ccc2OC(=N)[C@@H]1C(=O)OCC 169722156 JOQCERMQTCWCRU-SIKLNZKXSA-N 441.480 3.957 0 1 IHAF CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccccc21 195381965 HXNCWXPBJHJBEB-VFNZBSSOSA-N 437.543 3.853 0 1 IHAF O=C(Nc1nc(C(F)F)c(S(=O)(=O)Cc2c(F)cccc2F)s1)c1ccccn1 198918216 SOYLQKABEIPXGF-UHFFFAOYSA-N 445.419 3.980 0 1 IHAF c1cc2c(cc1CNc1ccc3ncc(-c4ccc(N5CCOCC5)cc4)n3n1)OCO2 223804493 SWEQAYWSUCFIID-UHFFFAOYSA-N 429.480 3.574 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H]4c5ccccc5OC(C)(C)[C@H]4O)ncc23)ccn1 261074974 ASZHNYYYLDIBQE-YADHBBJMSA-N 444.495 3.723 0 1 IHAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](CCN(C)C)c4ccccn4)ncc23)ccn1 261154315 PPUXOLPMEXJGEN-IBGZPJMESA-N 430.516 3.538 0 1 IHAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3nc(Cl)c[nH]c-3n1)C(=O)OC2 586916106 VCQDZOJECJSWFE-WMZJFQQLSA-N 428.876 3.773 0 1 IHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccc(C)c3[nH]2)cc1 586933877 YJWUMBODTOSCNL-UHFFFAOYSA-N 448.504 3.615 0 1 IHAF C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586936974 BTULNAZBPBGMEE-LBPRGKRZSA-N 438.538 3.613 0 1 IHAF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587035669 XZJIXDMJLSVGCO-AWEZNQCLSA-N 428.539 3.696 0 1 IHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccnc(O)c2[nH]1 587219897 PSHITQVXBULECP-MRXNPFEDSA-N 426.473 3.753 0 1 IHAF C[C@]1(c2cc(N3CCOCC3)ccc2N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587599116 ZWDHWGDXVRRDTE-WIOPSUGQSA-N 432.476 3.688 0 1 IHAF CCOC(=O)C[C@@]1(C(OCC)OCC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793258 NBLIBGKIDYRURO-HXPMCKFVSA-N 432.330 3.670 0 1 IHAF COC(=O)Cc1cc(OC)n(-c2ccc(F)c(C(=O)OCc3ccccc3)c2F)c1OC 587943448 BUCQXNHGHPVANH-UHFFFAOYSA-N 445.418 3.845 0 1 IHAF Cc1ncoc1-c1nnc(SCCCN2C[C@H]3CCN(c4cccc(F)c4)[C@H]3C2)n1C 653746418 MYIVBWHBNPYKLU-APWZRJJASA-N 442.564 3.611 0 1 IHAF COc1ccc([C@]2(C[C@H]3CC[C@H](C(=O)O)CC3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962900300 PKIWVVSWVMYVKU-DOKAITLOSA-N 441.499 3.958 0 1 IHAF CCOC(=O)C(=O)[C@@H]1CCCC[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962950082 DNYFFRRPTCBWRJ-HTAPYJJXSA-N 439.474 3.875 0 1 IHAF COc1ccc([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1OC 963216600 AAXWZUYZJJPQFG-LAUBAEHRSA-N 432.398 3.657 0 1 IHAF CC(C)CCC[C@H](C)CCc1cnc(NCC(P(=O)(O)O)P(=O)(O)O)s1 1857589024 ZEJFMNLDIRSBQU-LBPRGKRZSA-N 428.428 3.632 0 1 IHAF CCC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 2356670485 PUDPYOFDCFHWSX-UMDPNXSESA-N 446.584 3.536 0 1 IHAF COc1ccc([C@H]2OC[C@H]3[C@@H]2[C@@H](OC(C)=O)O[C@H]3c2ccc(OC)c(OC)c2)cc1OC 2356726067 VWDHPSSXYGZTMS-RADFVVHLSA-N 444.480 3.685 0 1 IHAF O=C(CC[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1)N1CCN(c2ccccn2)CC1 13595137 YHFAXGOFIYZONS-HXUWFJFHSA-N 445.567 3.544 0 3 IHAF COc1cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)ccc1Cl 3814611 KLQYRGLUEBNTQS-UHFFFAOYSA-N 431.823 3.868 0 1 IHAF CC(C)Cn1c(=O)n(CC(C)(C)C)c(=O)c2[nH]c(Cc3ccc(Br)cc3)nc21 26150520 KRJXSJVTSGKKKR-UHFFFAOYSA-N 447.377 3.942 0 1 IHAF CCOc1nc2c(n1Cc1ccc(OC)c(Cl)c1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12 28263290 APACFKOSOIIXDU-CVEARBPZSA-N 443.935 3.565 0 1 IHAF Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 28528601 KZGFFOLRMVIQPW-AIFZUELHSA-N 430.552 3.954 0 1 IHAF CCN(CC)C[C@H]1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 29407404 YSZPXATZKGFPLZ-LJQANCHMSA-N 435.572 3.898 0 1 IHAF CCCCN(C)C(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1ccc(OC)cc1 34860258 WEFZYZHUHWGACA-GOTSBHOMSA-N 440.540 3.881 0 1 IHAF CC(C)(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 40949797 MMBXLZMYPLTHBU-UHFFFAOYSA-N 441.380 3.804 0 1 IHAF Cn1ccnc1C(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 72103512 YCZPMEOOTYJXFA-FQEVSTJZSA-N 443.473 3.818 0 1 IHAF O=C1C(=O)N2CCc3c(n(Cc4ccccc4)c4ccccc34)[C@@H]2CN1C(=O)C1CCCC1 73170032 VDFYHPOLPGXEBC-QHCPKHFHSA-N 441.531 3.674 0 1 IHAF C/C=C(\C)C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCOc1ccccc1 82211693 KLSHAWUPEVZOJK-VCFHPTKOSA-N 428.573 3.714 0 1 IHAF CS(=O)(=O)Nc1cccc(-c2cc(CCc3n[nH]c(=O)c4c3CCCC4)ccc2F)c1 169169306 MQTUWFTWGNFWEU-UHFFFAOYSA-N 441.528 3.612 0 1 IHAF CCC(=O)Nc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 299826105 XKANVXRXOAIWGH-ZWKOTPCHSA-N 427.497 3.635 0 1 IHAF COc1cc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc(OC)c1OC 299837533 RDMHFYBQYAVRJO-CTVDGRRTSA-N 432.605 3.550 0 1 IHAF Cc1ccc(S(=O)(=O)N2N=C(C(F)(F)F)C[C@H]2c2ccc3c(c2)OCCO3)cc1 299838200 MEVLONRWNXJOFR-HNNXBMFYSA-N 426.416 3.820 0 1 IHAF CC(Cl)(Cl)c1ccc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1 473133076 WRHFFJCTLWAXRC-UHFFFAOYSA-N 447.369 3.503 0 1 IHAF COC(=O)c1ccnc2[nH]c(-c3ccccc3NCCNc3ccccc3C(=O)O)nc12 587232031 ZSHSRZFPSNKAOX-UHFFFAOYSA-N 431.452 3.634 0 1 IHAF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3nc(Br)c[nH]c-3n2)c(O)c1 587240681 OIOABXJSEPUROD-UHFFFAOYSA-N 438.285 3.929 0 1 IHAF COC(=O)c1cccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@@H]4CCCO[C@@H]4C3(C)C)[nH]c12 587241052 YCUSSXBOIDIWHU-BKTORNKPSA-N 429.517 3.905 0 1 IHAF C[C@]1(COc2ccccc2OCC(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596301 QQRLTACSHADAHT-XUZZJYLKSA-N 436.416 3.655 0 1 IHAF CCOC(=O)C(=O)C[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596416 OMFROGRSFKALNE-PXDATVDWSA-N 432.428 3.772 0 1 IHAF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CN1CCOCC1 587596661 SHIBHKXDFXQKAX-ZEQKJWHPSA-N 447.487 3.936 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cccn3C)c(=O)c3ccccc23)c(O)c1 587667138 HPDSKSXPZVJGOQ-UHFFFAOYSA-N 430.508 3.837 0 1 IHAF CCOC(=O)[C@]1(c2ccc(Cl)nc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587706688 RUJOTYOMNSFHLQ-MLCYQJTMSA-N 427.701 3.978 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cccc3nc(O)n(c13)CC[C@@H]2N=O 587778953 PCWCWVNCIIBSPQ-CPRIZNHFSA-N 445.292 3.960 0 1 IHAF CN(CC(=O)N1CCCC1)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 653768313 FTMADQXXZSNJRV-UHFFFAOYSA-N 435.597 3.881 0 1 IHAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3ncc(Br)cc3F)N12 962644352 QSUQHXZJVDKKOE-PXNSSMCTSA-N 430.277 3.719 0 1 IHAF CC(C)(C)OC(=O)n1ncc2cc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(F)ccc43)ccc21 962908113 UBEQLNSSLXXBSR-FDDCHVKYSA-N 425.460 3.821 0 1 IHAF CCOC(=O)CCCC[C@]1(c2cc(F)cc(F)c2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963521855 CUWYEDPMIIGDGF-GBXCKJPGSA-N 447.478 3.945 0 1 IHAF COc1ccc(S(=O)(=O)c2ccccc2-c2cn(-c3c(F)cccc3OC)nn2)cc1 1857564713 ORGHISIVSUNIMF-UHFFFAOYSA-N 439.468 3.923 0 1 IHAF CCCCn1c(C)c2c(c1C)C(=O)N(CN1CCN(c3ccc(F)cc3F)CC1)C2=O 1857570585 XVUWDBNBKRUKIX-UHFFFAOYSA-N 430.499 3.559 0 1 IHAF CN[C@H]1CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]3[C@@]1(C)CO 2356460464 VZZVGXNXDKDINC-NOUIKFFGSA-N 432.693 3.907 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356605821 SMWGITAKOUTXKQ-PJTVUSBFSA-N 448.644 3.737 0 1 IHAF N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c(O)cccc32)c1 3831923 MQWWPLRRKVLBON-UHFFFAOYSA-N 434.446 3.887 0 1 IHAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c(OC)c1 4296106 PMPNCWRTFYNFRG-NOZRDPDXSA-N 446.503 3.991 0 1 IHAF CCCCc1nc2cnnc(O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 11687720 FALHGDTUSYRWNR-UHFFFAOYSA-N 426.484 3.770 0 1 IHAF COc1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1OC 13734738 UOPBSQDZKSVVRP-UHFFFAOYSA-N 441.597 3.610 0 1 IHAF Cc1nn(CCCCN2CCN(c3nsc4ccccc34)CC2)c(=O)c2ccccc12 13738134 MVSWAPHZZRDVCH-UHFFFAOYSA-N 433.581 3.917 0 1 IHAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)C1 25963103 FXQNQEKWVGWJLT-CYBMUJFWSA-N 445.441 3.542 0 1 IHAF O=C(Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1)c1ccccn1 28350063 ZPUMGYOKBMEWHV-YDIMBITNSA-N 447.560 3.806 0 1 IHAF CCOC(=O)C[C@@H]1c2cccn2S(=O)(=O)c2ccccc2N1C(=O)c1ccc(C)cc1 39182166 SHMYSFQSJJABMU-HXUWFJFHSA-N 438.505 3.688 0 1 IHAF COc1ccc2c(c1)[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@H]1CC2 58614393 XXJYEXQZTBPUJV-OXQOHEQNSA-N 447.560 3.575 0 1 IHAF COC(=O)c1cc(CSc2nc3ccccc3n2CC(=O)O)ccc1Br 84668624 GDGZBDPBQDXPRV-UHFFFAOYSA-N 435.299 3.962 0 1 IHAF COc1ccc([C@H]2C/C=C\C[C@H](c3ccc(F)cc3)NC(=O)CCC(=O)N2)c(OC)c1 95662613 AZTLZYAFFCZNJL-JLZAYFGNSA-N 426.488 3.988 0 1 IHAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3)cc1)[C@@H]2CO 95866009 NXZSCEHJNMFMKS-GIFXNVAJSA-N 445.494 3.696 0 1 IHAF O=C(NC1CCCC1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95874153 GZZVVNXBENMUSU-UBFVSLLYSA-N 434.584 3.625 0 1 IHAF O=C(c1ccncc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1Cl 95893619 ZTIZEUGOGKBJFR-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF COc1ccc([C@H]2/C(=C(\O)OC3CCCCC3)C(C)=Nc3nnnn32)c(OC)c1OC 101626938 FTHNTDNAILAZNM-BJMRFWQKSA-N 429.477 3.513 0 1 IHAF Cc1nn(-c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(Cl)cc2Cl)c(=O)n1C(F)F 103172110 LQXJVIUMXMMDKW-UHFFFAOYSA-N 443.237 3.788 0 1 IHAF CNc1nc(NCCCN(C)C)c2sc(-c3ccc(N4CCOCC4)cc3)cc2n1 103263093 SEKDLSFOYZJGHK-UHFFFAOYSA-N 426.590 3.600 0 1 IHAF O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1cn(-c2ccc(F)c(F)c2)nn1 103279657 OXFNFMYCLSDYHQ-FXBPXSCXSA-N 442.403 3.511 0 1 IHAF CCOCC(COCC)Oc1cc(F)ccc1Nc1ncnc2sc(C(N)=O)c(C)c12 118756277 CEEGFLWKPSTCLH-UHFFFAOYSA-N 448.520 3.802 0 1 IHAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C1(C(F)(F)F)CCC1 148474155 JMXDYRPULRGASG-HNNXBMFYSA-N 440.487 3.902 0 1 IHAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H]1C[C@H]1CCN3S(C)(=O)=O 149594439 HQHFICNBZSKHED-HIFRSBDPSA-N 428.485 3.872 0 1 IHAF Cc1ccc(CN2C(=O)SC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1 169345812 UOINPFLELQDPDE-MOPGFXCFSA-N 447.601 3.796 0 1 IHAF CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H](NC(C)=O)CC2 202731938 POZVSLDMQOSFMI-JWQCQUIFSA-N 442.625 3.726 0 1 IHAF O=S(=O)(Nc1nccs1)c1ccc2c([C@H]3CCCN3C3CCOCC3)nccc2c1 225059219 KVKCYIAPZOPOSV-LJQANCHMSA-N 444.582 3.808 0 1 IHAF CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@H](C)[C@@H]1[C@H]2OC(=O)/C=C/c1ccccc1 238764151 GACOFEKSDCOVMV-YOQQEFJUSA-N 442.552 3.765 0 1 IHAF CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(F)cc4F)c23)CC1 473122751 JVIAAKFJHTYMBN-UHFFFAOYSA-N 448.473 3.753 0 1 IHAF COc1cncc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 587091799 OQLACVBBMDSARS-UHFFFAOYSA-N 430.427 3.772 0 1 IHAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(Br)c(O)c2[nH]1 587181038 LSSVWUFWQLDLPS-SSDOTTSWSA-N 447.074 3.750 0 1 IHAF CCOC(=O)[C@@]1(c2cccnc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332850 DTBBOSJUCUXWFR-CVDCTZTESA-N 425.387 3.883 0 1 IHAF O=C(O)CCN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587338560 OJVCWEDHEZZSPH-WIOPSUGQSA-N 447.418 3.607 0 1 IHAF CC1=C[C@]2(CC(=O)N1C[C@H]1CCCO1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587343105 RQJTXWPEVBBPFU-HFRGRHLUSA-N 437.467 3.944 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)C)cc2)N1 587839750 IGOAVDMBYXWZDC-BUXKBTBVSA-N 441.366 3.636 0 1 IHAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCN1C(=O)NC(C)(C)C1=O 587860503 YVKQMWKLYYZOBD-UHFFFAOYSA-N 439.299 3.616 0 1 IHAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4[nH]c(O)nc(NCc5ccccc5)c-4n1)(C3)C2 587951050 QSIJZCPUTNRUPC-UPFYTXMWSA-N 433.512 3.776 0 1 IHAF COC(=O)[C@H](C)C[C@H](C(C)=O)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960542 VFEJUKNQOGBCMC-IQVOZAENSA-N 441.490 3.976 0 1 IHAF COc1ccc2c(c1OC)[C@]1(C[C@@H]3C[C@@H]3C(=O)C1(C)C)N(C(=O)c1ccccc1N)CC2 963154528 LDBCIQVUJJAQPX-TYFXEQRTSA-N 434.536 3.815 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@H]2c1sc(Br)c2c1OCCO2 963634073 IYCJDGKVSHIYNP-LKFCYVNXSA-N 426.332 3.923 0 1 IHAF Cc1cc(-c2nc(=NC3CCC(F)(F)CC3)[nH]c(=NC3CCC(F)(F)CC3)[nH]2)no1 1857765846 LHBMQURTVTWZJE-UHFFFAOYSA-N 428.434 3.658 0 1 IHAF Cn1cncc1[C@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857769277 CXIHYRCLQUIVJD-QZTJIDSGSA-N 428.872 3.899 0 1 IHAF Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)n1 1911579645 FAAVFGPJNCDFEN-QAQDUYKDSA-N 428.471 3.848 0 1 IHAF CN1O[C@@](C)(CC(=O)N2CCc3ccccc3C2)N=C1c1ccc(Br)cc1 205229637 LCXGOESIDJRKPF-NRFANRHFSA-N 428.330 3.764 0 3 IHAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)N[C@H](C)CN(C)C 770383 OYOGJPKMMFEYKD-OUPRXKBMSA-N 439.556 3.642 0 1 IHAF Cc1nc2c(C(=O)NCCCN3CCCC3)cnn2c(C)c1Cc1c(F)cccc1Cl 3041888 KYSJEGAVUQQTNP-UHFFFAOYSA-N 443.954 3.945 0 1 IHAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4040733 FJLGYPLAODXTSV-BSIFCXSSSA-N 433.911 3.524 0 1 IHAF Cc1c(-c2nnc(SCC(=O)Nc3ccccc3F)o2)nnn1-c1ccc(F)cc1 8611597 RXWZASWFIRZGOQ-UHFFFAOYSA-N 428.424 3.635 0 1 IHAF COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccccn1)[C@H]1c3ccccc3CCN1C2=O 8661655 UCOKPRCTQRVOGU-XZOQPEGZSA-N 429.476 3.574 0 1 IHAF CN1C[C@@H](NC(=O)Cc2ccccc2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464081 MIOUWHYATIGCMD-WMZOPIPTSA-N 446.429 3.739 0 1 IHAF biogenic COc1ccc(CCCN2C=CC=C3C2=Nc2cc(OC)ccc2S(=O)(=O)N3C)cc1 28638842 FVPNDIFKEKJLDC-UHFFFAOYSA-N 439.537 3.714 0 1 IHAF NC(=O)N1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccccc2)CC1 53147576 BBNYCWRLXWCEBW-UHFFFAOYSA-N 425.330 3.815 0 1 IHAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H]3CCCC[C@@H]3C)C(=O)O)cc2)n1 84758879 CDROWTZQLMBXDQ-HSQYWUDLSA-N 439.556 3.683 0 1 IHAF Cc1cc(F)c(F)cc1-c1ccc(OCc2cccc3c(=O)n(C[C@@H](O)CO)[nH]c23)cc1 96269813 WICFJQROPCMSKD-QGZVFWFLSA-N 440.446 3.515 0 1 IHAF Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@@H](N4CCNCC4)CC3)cc12 114713656 LNBMTOYLIGPZJE-IYARVYRRSA-N 429.634 3.858 0 1 IHAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ccccn3)c2)c1 205653217 QQGJVBSRNSZDOO-JOCHJYFZSA-N 439.519 3.721 0 1 IHAF Cc1cc(Cl)ccc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O 207663766 VEHWEJIYNLSNHM-UHFFFAOYSA-N 442.880 3.996 0 1 IHAF O=C1c2ccccc2CN1C1CCN(C[C@@H](O)COc2cccc(C(F)(F)F)c2)CC1 473156220 TTWDLOQNOSMNMX-LJQANCHMSA-N 434.458 3.566 0 1 IHAF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3c(O)ncnc3[nH]2)cc1OC 587057240 OSBYJVVXWKCQGY-UHFFFAOYSA-N 425.832 3.648 0 1 IHAF O=C1c2ccc(O)cc2O[C@@]2(CN(Cc3ccccc3)C[C@H]2C(=O)O)[C@@H]1c1ccc(F)cc1 587344338 NMOLEOIUWFYFBL-POGFHVCPSA-N 447.462 3.846 0 1 IHAF CCCc1c(O)ccc2c1O[C@@](C[C@@H](C(=O)O)n1cncn1)(c1ccc(C)cc1)CC2=O 587478625 SOIPOCRHMGFVNI-YADARESESA-N 435.480 3.821 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)C3CCN(C)CC3)c(=O)c3ccccc23)c(O)c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c1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=S)Nc1cccc2ccccc12 2356826780 HKDYVGNGBNGKRJ-GXRSIYKFSA-N 449.532 3.910 0 1 IHAF CCCCCCSc1nc(=O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(O)n1CC 100506653 IKSHWIBWJLXCOR-QGZVFWFLSA-N 448.541 3.918 0 3 IHAF CCN(CC)CCNC(=O)c1cnn2c(C)c(Cc3c(F)cccc3Cl)c(C)nc12 3042002 YCLMMANTZGQBDW-UHFFFAOYSA-N 431.943 3.801 0 1 IHAF COCCN[C@H]1CCc2c(sc3ncn(Cc4c(OC)ccc5ccccc45)c(=O)c23)C1 20542591 GZVNDQNWIJDZFB-KRWDZBQOSA-N 449.576 3.761 0 1 IHAF Nc1ccccc1C(=O)NC(=O)Nc1ccc(Oc2ncc(Br)cn2)cc1 35933813 DGMOUXDGHPRDLL-UHFFFAOYSA-N 428.246 3.576 0 1 IHAF C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCOCC3)ccc2c1)n1ccnc1)N(C)C 40762411 MLPHGOPXOJDNLS-JPYJTQIMSA-N 437.540 3.836 0 1 IHAF O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2cn[nH]c2c1 40949507 WGNIFJICFCFWKC-UHFFFAOYSA-N 438.491 3.720 0 1 IHAF CC1=C(CC(=O)NCCN(C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 43154266 KNVKYXNNHYGDEI-RNRNPNDRSA-N 426.557 3.959 0 1 IHAF CCCCOCCCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2OCC)n1 82070564 MZYKVFDOYXFAPO-MRXNPFEDSA-N 433.574 3.650 0 1 IHAF C/C=C(\C)C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCOc1ccccc1 82211690 KLSHAWUPEVZOJK-MZEMYVJWSA-N 428.573 3.714 0 1 IHAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CN(CC2CC2)C1 95868529 OLQNCHBHMKXATG-QHCPKHFHSA-N 435.543 3.828 0 1 IHAF C/C(=C\[C@@H](O)[C@H](O)[C@@H](C)C1=CC[C@@]2(C)C[C@H]3[C@H](CC[C@H]3C)/C(C(=O)O)=C/C[C@H]12)C(=O)O 96900492 XHFDLHDZJBWKEA-KFQCHSJDSA-N 432.557 3.795 0 1 IHAF CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2Cl)CC1 96938559 ULMVRDRRQRUUND-UHFFFAOYSA-N 445.945 3.808 0 1 IHAF Cc1nc2ccccc2c(=O)n1C(=S)NC(=O)Nc1nc2ccc(Cl)cc2s1 103246340 DHANPQHXXULONF-UHFFFAOYSA-N 429.914 3.923 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cncc(C(F)(F)F)c3)ccc1OC1(CCC1)C21COC1 149317972 DNXRXHBBOSWKEH-NRFANRHFSA-N 431.414 3.639 0 1 IHAF CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)C(=O)Cn1c(=O)oc2ccc(Cl)cc21 214011085 YJODOMNPYLHYJK-UHFFFAOYSA-N 438.793 3.802 0 1 IHAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC2(F)C3CC4CC(C3)CC2C4)cc1F 216244628 GTIWLZMFCUTTTB-UHFFFAOYSA-N 433.904 3.712 0 1 IHAF O=S(=O)(c1ncccc1-c1nc2ncc(Br)c(Cl)c2[nH]1)C(F)(F)F 587127620 ZUTUMHSWRVKOOS-UHFFFAOYSA-N 441.616 3.729 0 1 IHAF CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604939 AIKRPADYYYXQSE-KNQAVFIVSA-N 444.892 3.947 0 1 IHAF NC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncc(F)c2)C1 1772597103 IBYSVERSYBSXLC-UHFFFAOYSA-N 447.392 3.581 0 1 IHAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 8661406 UDCYITGIXRSUOO-DNQXCXABSA-N 426.472 3.933 0 3 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1c(F)cccc1Cl 4080822 WQQNWWUWECOASP-FPOVZHCZSA-N 433.911 3.790 0 1 IHAF COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CN(C)CCO1 8662773 PKMKYIJSZRWDDY-AWEZNQCLSA-N 432.883 3.884 0 1 IHAF COC(=O)/C=C1/CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 13449203 XVAYHCVKNSKOJY-TXQCQQFXSA-N 425.356 3.722 0 1 IHAF COc1cnc(C[S@@](=O)c2nc3cc(OC(F)(F)C(F)F)ccc3[nH]2)c(C)c1OC 13452051 XARXMWDEYLBKMF-PMERELPUSA-N 447.410 3.828 0 1 IHAF CC[C@H](C)C(=O)c1c(O)c(C[C@H](O)C(C)(C)O)c2oc(=O)cc(-c3ccccc3)c2c1O 14585954 DFBLQWGFTJWAOT-GUYCJALGSA-N 440.492 3.774 0 1 IHAF biogenic COc1c(N2C[C@@H](C)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28458406 GRMMBRLAIGZRIB-BETUJISGSA-N 426.444 3.634 0 1 IHAF C[C@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1 28870312 WUNPQUANLDUHHI-IBGZPJMESA-N 439.531 3.568 0 1 IHAF CCOC(=O)CCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 29320710 FODTVNSRDGZPEK-UHFFFAOYSA-N 432.511 3.642 0 1 IHAF Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1 43206828 LVKQNSIMDFNLNA-UHFFFAOYSA-N 444.510 3.815 0 1 IHAF Cc1cnc(Nc2ncnc3ccc(Oc4c(F)cccc4S(C)(=O)=O)cc23)cn1 45300269 ZUYWFBJBQWODEQ-UHFFFAOYSA-N 425.445 3.807 0 1 IHAF O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@H]1C[C@@H]1c1ccccc1 51212072 ZNFHTAUUBDJHTE-UXHICEINSA-N 438.959 3.540 0 1 IHAF O=C(NCCCc1ccncc1)N(CCCN1CCOCC1)CC[C@@H]1C[C@H]2CC[C@@H]1C2 64637970 JYEFKHGTKDBLGX-RBZQAINGSA-N 428.621 3.574 0 1 IHAF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)OC(C)C 73165206 YQAKZRKMLWMYRZ-LJQANCHMSA-N 431.514 3.661 0 1 IHAF CC(=O)NCCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(-c3ccccc3)cc2)n1 82159393 RHKRNCJTYAUIAA-UHFFFAOYSA-N 443.551 3.985 0 1 IHAF CCCONc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 89469398 DJYDSWDHHMZJRI-GOSISDBHSA-N 429.908 3.650 0 1 IHAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2 95730227 BFKPGMXAQGECHU-QSVUANERSA-N 441.547 3.606 0 1 IHAF O=C(Nc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccccc1F 95893339 XSBZTJYKUAEBKF-RJGXRXQPSA-N 431.467 3.847 0 1 IHAF CC(C)Cc1cc(CNC(=O)CN2CCN(c3ccccc3)CC2)nn1-c1ccccc1 140441212 ASHDYIKPPNHYHP-UHFFFAOYSA-N 431.584 3.509 0 1 IHAF in-vivo O=C(OCC[18F])[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 169369959 MBCIBUXZJAIISR-CHHIQHEUSA-N 428.276 3.829 0 1 IHAF COCCn1cnc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2c1=O 206066337 BQSHPBCLUGIDMM-UHFFFAOYSA-N 439.475 3.839 0 1 IHAF COC(=O)c1ccc(Oc2ccc3nc(-c4cc(S(N)(=O)=O)ccc4F)[nH]c3c2)cc1 587141331 PICAYEJBVXJATQ-UHFFFAOYSA-N 441.440 3.595 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238416 DDONFDKHCBPPNZ-DSPCLPSOSA-N 429.521 3.842 0 1 IHAF CCC(=O)N[C@H](O)[C@]1(c2ccc(C)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335074 JDWYKORDZINCIW-SKBVVQJISA-N 449.478 3.939 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCN(Cc1ccccc1)C[C@H]2C(=O)O 587581407 HKGXMKJXCYZEPW-NDIWIEOSSA-N 445.471 3.699 0 1 IHAF CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587610928 YJSXYWIQRNBGNS-XHJKUMLUSA-N 444.505 3.807 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CN(c3cccc(F)c3)N=C2C(=O)O)N1 587727619 BXACAGAHZXQJNO-PRWKNARSSA-N 448.267 3.931 0 1 IHAF C/C=C/C/C=C/CC[C@]1([C@@H]2O[C@@H]2C(N)=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587750972 VRPNAOWLUBSWAO-VKTSWWHRSA-N 437.353 3.873 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587752210 DCXYIHXWHPYDGL-WYRIXSBYSA-N 436.281 3.958 0 1 IHAF OC[C@H](O)CN1[C@H](CCc2ccc(OCCF)cc2)CCC[C@@H]1CCc1ccc(O)cc1 653707159 LBLNFEDUEMPQND-GIFXNVAJSA-N 445.575 3.882 0 1 IHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCc3cc(Br)cnc32)N1 962628601 FOHSAHAUNCVUML-SJKOYZFVSA-N 443.219 3.531 0 1 IHAF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(F)cc1)c1ccc(CC(N)=O)s1 963058420 OHUOFEKLXXTSOQ-RUZDIDTESA-N 447.535 3.909 0 1 IHAF Cc1nc(O)c(C(N)=O)cc1[C@@]1(C)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 963833848 YBYPGTFPSPFPMG-AREMUKBSSA-N 442.519 3.664 0 1 IHAF Cc1cc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772656290 QXRFJCGDSCLSCD-IRXDYDNUSA-N 430.434 3.753 0 1 IHAF CC(=O)Nc1ccc(CC[C@H]2CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@H](O)C=CC(=O)O2)cc1 1857742399 QYMLLLAINXDCQI-DXVXXHEXSA-N 427.541 3.534 0 1 IHAF COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@@H](CNS(C)(=O)=O)C=C3C)o2)cc1 2356317195 WDNMZOVMCRHVAE-NSHGMRRFSA-N 433.574 3.692 0 1 IHAF COc1cc(-c2c([C@@H]3O[C@H](O)[C@H](C)[C@@H]3C)cc(OC)c(OC)c2OC)cc(OC)c1O 2356396309 GZYLTJGRDTUFTD-GYNGGUJTSA-N 434.485 3.764 0 1 IHAF COC(=O)C1=C[C@@H](OC(C)=O)CC(C)=CC=C(C(C)C)C[C@H](O)C(C(=O)OC)=CCC1 2356499762 KBQKZBYGDQCBTJ-UNMCSNQZSA-N 434.529 3.581 0 1 IHAF O=C(Nc1ccc2c(c1)OCO2)C1=CC2=N[C@@H](c3ccccc3)C[C@@H](C(F)(F)F)N2N1 104030425 HRTKZXOGVVYQQI-KDOFPFPSSA-N 430.386 3.532 0 3 IHAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776782 HLCUOXRZYDZNPJ-QUCCMNQESA-N 429.561 3.735 0 1 IHAF CCOP(=O)(OCC)Oc1c(OC)c2[nH]c(C(=O)OC)cc2c2c(C(=O)O)c[nH]c12 1647567 JTRYRIJOIVZDAQ-UHFFFAOYSA-N 440.345 3.703 0 1 IHAF CCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 13822791 IBDYPRYHTBLWEU-UHFFFAOYSA-N 432.561 3.561 0 1 IHAF CC1(C)[C@@H](N2CCN([C@H]3Oc4ccccc4[C@@H](O)C3(C)C)CC2)Oc2ccccc2[C@H]1O 22038708 ZSJUBUVTEVETSJ-LWSSLDFYSA-N 438.568 3.561 0 1 IHAF CC(=O)c1cccc(NC(=O)NC2CCN(CC3=C[C@@H]4CCC[C@H](C3)N4C(C)=O)CC2)c1 28979961 HUCOTUJSXRZDGC-BJKOFHAPSA-N 438.572 3.575 0 1 IHAF CC(C)Nc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2 34778276 YDDOKULECCVFMB-UHFFFAOYSA-N 438.576 3.850 0 1 IHAF COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CCNC4)c2)cc1OC 45358883 NCJPTEBNRKVZEU-UHFFFAOYSA-N 445.519 3.532 0 1 IHAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OCC(C)(C)N(C)C)co2)cc1 82069200 FSSBOMUHQDATGT-NRFANRHFSA-N 449.551 3.875 0 1 IHAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)no1)C(=O)O 84652745 VPEYPYDQCSKWQR-IBGZPJMESA-N 440.431 3.964 0 1 IHAF Cc1ccc(C(=O)N2CCC(c3cc(C)nn3-c3ccc(S(C)(=O)=O)cc3)CC2)cc1 96933790 UYUBIXJOKKKKHE-UHFFFAOYSA-N 437.565 3.912 0 1 IHAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)COc1ccc2[nH]ccc2c1 139742980 OKTKDJRISDUSST-CLWLKPMESA-N 427.589 3.703 0 1 IHAF Cc1onc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)[nH]c4cc(F)c(F)cc24)C3)c1C 169351701 CGKKDXBVSGLDFW-BTTYYORXSA-N 428.439 3.659 0 1 IHAF COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1 224134950 WOUATVPWRZPMRG-UHFFFAOYSA-N 435.576 3.987 0 1 IHAF COC(=O)c1cccc2nc([C@H](CCSC)NS(=O)(=O)c3ccc(C)cc3C)[nH]c12 586935999 KZYBRBKJHYKICU-KRWDZBQOSA-N 447.582 3.739 0 1 IHAF CCOC(=O)Cc1ccc2nc([C@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)[nH]c2c1 586939964 YLRPJMGPVKQAGR-HXUWFJFHSA-N 449.960 3.998 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(N)=O)cc3[nH]2)C[C@@H](C)O1 586968616 PLHVSDRICFZRNR-ZIAGYGMSSA-N 448.552 3.511 0 1 IHAF C[C@@]1(COc2ccccc2OCC(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596299 QQRLTACSHADAHT-QPPBQGQZSA-N 436.416 3.655 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3cnnc(O)c3Cl)c(=O)c3ccccc23)c(O)c1 587665664 NNPWQMUAOOWTQQ-UHFFFAOYSA-N 437.887 3.754 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC3(CN(C(=O)OC(C)(C)C)C3)C2)N1 587776310 XFKHLFOLOBLUJU-YUNKPMOVSA-N 441.341 3.728 0 1 IHAF O=C([C@H]1Cc2ccccc2[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCCO3)N1)C(F)(F)F 962731243 QNQKOGRERXBEBG-UTKZUKDTSA-N 443.425 3.973 0 1 IHAF CCN(CC)C(=O)c1ccc(Br)cc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962896148 KMKPXYYZVGYWBV-PKOBYXMFSA-N 449.320 3.759 0 1 IHAF C[C@@]1(c2ccc(NC(N)=O)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194669 QFPDQBMGVZBRSA-QAPCUYQASA-N 427.810 3.712 0 1 IHAF N[C@@H]1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C[C@H]1F 1772625628 BCUCKVQNVQRFDP-HZPDHXFCSA-N 434.393 3.952 0 1 IHAF Cc1ccn2nc(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857591200 BBNGGVQBTJHSAC-DEOSSOPVSA-N 438.531 3.739 0 1 IHAF CCOc1ccc(Br)cc1[C@H](C)NC(=O)NS(=O)(=O)c1ccccc1 1857745682 MZOVKMZVBOOAHK-LBPRGKRZSA-N 427.320 3.597 0 1 IHAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 776783 HLCUOXRZYDZNPJ-ICSRJNTNSA-N 429.561 3.735 0 1 IHAF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccsc2)C1 4051863 ILHGBJPUZOUZGE-NSHGMRRFSA-N 441.553 3.966 0 1 IHAF COc1ccc([C@H]2[C@@H](C(=O)NCCN(C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 20104113 UWUUTKKGLWWIFR-DQEYMECFSA-N 449.595 3.986 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1F)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(C)(=O)=O)(C3)C2 28883322 AGGRAAZXMDOZHP-ZLBVVEMGSA-N 443.968 3.745 0 1 IHAF C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 29126085 ZSKIIFIEKWHPCC-QFYYESIMSA-N 428.917 3.990 0 1 IHAF Cc1nc(-c2ccc(N)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 38151294 DPCYQMIKQCAHLO-UHFFFAOYSA-N 425.510 3.873 0 1 IHAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1 43066082 COOZCFOSTIFBTB-GGAORHGYSA-N 444.915 3.642 0 1 IHAF CC(=O)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1 45386362 QLCKFRFNBORPPT-UHFFFAOYSA-N 425.496 3.648 0 1 IHAF CC(=O)[C@H]1CN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CCN1 58655511 FYZLYUHFDVVBDT-HSZRJFAPSA-N 430.556 3.804 0 1 IHAF COc1ccc(CNC(=N)Nc2cc3[nH]c(=O)cnc3cc2N(C)C2CCCCC2)cc1 72106836 RIDBCLNMXMXTLZ-UHFFFAOYSA-N 434.544 3.837 0 1 IHAF CC(C)(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)c(C(N)=O)sc2n1 73220286 ARZRIEHPHMHNSV-UHFFFAOYSA-N 426.329 3.529 0 1 IHAF COc1ccc(Oc2nc(NC[C@H]3CCCO3)nc(N(C)CCc3ccccc3)n2)cc1 82067195 KJXTVILNGWTWCJ-OAQYLSRUSA-N 435.528 3.942 0 1 IHAF COc1cc(OC)cc(Oc2cc(NCc3cc(OC)c(OC)c(OC)c3)ncn2)c1 82067447 GCYATAQEYGKKBZ-UHFFFAOYSA-N 427.457 3.924 0 1 IHAF CN(C)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)cc1 95582630 ORUVZGDQYITBLR-UHFFFAOYSA-N 438.578 3.678 0 1 IHAF O=C(OCC[18F])[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)N2 101567196 MBCIBUXZJAIISR-OLZSHVKGSA-N 428.276 3.829 0 1 IHAF Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)cc1C 102641060 WUERUYXEXOPARX-VKGYTVAMSA-N 429.472 3.655 0 1 IHAF COc1ccc(C(=O)Nc2ccc(C)c(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1 114344212 CKSFNWDGZCXQON-UHFFFAOYSA-N 441.491 3.910 0 1 IHAF COc1ccc(-n2c(O)cn(Cc3c(C(=O)O)[nH]c4cc(Cl)cc(Cl)c34)c2=O)cc1 169717589 BKHUFRJGKKRQMZ-UHFFFAOYSA-N 448.262 3.888 0 1 IHAF O=c1c2cn[nH]c2c2ccc(-c3ccc(N4CCOCC4)cc3)cc2n1CC(F)(F)F 205095083 ORXLOTVUWHXHPH-UHFFFAOYSA-N 428.414 3.944 0 1 IHAF COC(=O)Nc1nc2ccc(C(=O)c3ccccc3C(=O)NOc3ccccc3)cc2[nH]1 222887873 ZHZDILZYOSILSR-UHFFFAOYSA-N 430.420 3.696 0 1 IHAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)CN(C)C)c1 299881609 OHCAQVYFNSBUJF-QPJICYPMSA-N 429.948 3.897 0 1 IHAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)C(=O)[C@@]21CC(=O)c2cc(C)cc(N)c2O1 587413938 UIFSVXQIBDMXPB-WIOPSUGQSA-N 447.443 3.561 0 1 IHAF CCN(CC)c1ccc(-c2nn(-c3nnc(COC)s3)c(=O)c3ccccc23)c(O)c1 587669209 GUCSJFZZQDDDAY-UHFFFAOYSA-N 437.525 3.602 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(N3C(=O)C=CC3=O)c2)N1 587763166 XGEZPKHUSGATDO-QKVFXAPYSA-N 429.289 3.815 0 1 IHAF CCOC(=O)[C@]1(Cc2ccc3ccccc3n2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962768313 QYEVKPALPWPZJI-NZQKXSOJSA-N 442.437 3.882 0 1 IHAF COc1ccc(C[C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1OC 963152416 UZHAAAAZDFBYQB-OYHNWAKOSA-N 448.541 3.865 0 1 IHAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCF 1772601501 VYGINUJQULHVEI-PIKADFDJSA-N 434.499 3.929 0 1 IHAF CC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OC[C@H]4CC4(F)F)cc3[C@H](O)C2)cc1 1772656967 NBLQYQXPNVGMEC-UYGSHGSRSA-N 430.495 3.967 0 1 IHAF COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC 1857565258 KZUGTQOTBXXYQP-UHFFFAOYSA-N 433.346 3.900 0 1 IHAF O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1cccc3ccccc13)CC2 1857582642 HKBSMHBDYBMQDC-UHFFFAOYSA-N 440.547 3.517 0 1 IHAF CC1=C[C@H](CNC(=O)Nc2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 2356322289 NNFOXYZFHFMVEE-QZNHQXDQSA-N 426.605 3.827 0 1 IHAF O=C(NC[C@@H]1O[C@@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O)NC1CCCCC1 2356423347 VVORZJWFMMDCHZ-URVUXULASA-N 431.508 3.564 0 1 IHAF O=C(NCCOc1ccccc1)c1cccc2c1C(=O)c1ccc(Cl)cc1S2(=O)=O 36384303 SYTPXSIJYFOKTC-UHFFFAOYSA-N 441.892 3.526 0 3 IHAF COCCCN(C(C)=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N3CCOCC3)cc21 2492324 NQJQDEXAQTZLBV-QFIPXVFZSA-N 444.572 3.571 0 1 IHAF C[C@@H](n1ncc2cc(Br)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 28951813 XOUJIMKNOTZERB-CWTRNNRKSA-N 448.271 3.818 0 1 IHAF Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)no1 38216515 KUIXEFMQNLYFBA-UHFFFAOYSA-N 431.294 3.859 0 1 IHAF COc1ccc2c(c1)O[C@@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O 43070285 GBYCXMWSDCDLFJ-UZUQRXQVSA-N 431.554 3.856 0 1 IHAF CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(O)nc21 66101851 BQWBCFPRPQVLIK-MRXNPFEDSA-N 448.878 3.763 0 1 IHAF O=C(N[C@H](COCc1ccccc1)C(=O)N1CCCCC1)c1coc(-c2cccs2)n1 82086047 DWHISGJUETYGHU-LJQANCHMSA-N 439.537 3.731 0 1 IHAF CCCCO[C@@H]1C[C@H](C(=O)NCc2ccccc2F)N(C(=O)c2cccnc2SC)C1 82198244 AYQQZNNAILMSSU-YLJYHZDGSA-N 445.560 3.659 0 1 IHAF O=C(c1ccccc1)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1 84689795 JLODMAOSNGLUJK-XMMPIXPASA-N 434.511 3.619 0 1 IHAF COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1 102927062 MXFMDXNMFBQMSA-HDICACEKSA-N 448.523 3.697 0 1 IHAF COCCn1c2c(c(O)nc1=O)[C@H](c1cccc(Cl)c1)C1=C(O)c3ccccc3C1=N2 103639778 MCDWMRLQMNGNSX-MRXNPFEDSA-N 435.867 3.798 0 1 IHAF N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4cccc(F)c4)c3F)c2c1 113499892 ODIKEKIUNMATIG-UHFFFAOYSA-N 438.415 3.745 0 1 IHAF COc1ccc(Oc2nc3ccccc3nc2C(=O)Nc2ccc(C(=O)O)nc2)c(F)c1 143180669 XOLBBFDIIYBAFP-UHFFFAOYSA-N 434.383 3.915 0 1 IHAF CCC1(CC)CN(C(=O)c2ccc(Nc3ncc(Cl)c(NC)n3)c(OC)c2)CCO1 147700246 VKWNQUJOPMTANV-UHFFFAOYSA-N 433.940 3.955 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169350822 OXIXSNXQOJMFHN-DHWLSRIRSA-N 443.385 3.994 0 1 IHAF COC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3F)C2)cc1 169709719 DSOCPXYSHNHKEX-BBRMVZONSA-N 439.434 3.939 0 1 IHAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CCCCC1CCN(c2cncc(Cl)n2)CC1 195163100 WSWGAWAOUISRKA-NGRIMYGSSA-N 440.975 3.570 0 1 IHAF CC(C)c1cc(CNc2nc(Nc3cc(C(C)C)[nH]n3)cc(N3CCN(C)CC3)n2)on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c1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4C[C@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]43)c2c1 504744093 JBTDCYOHIYDLDZ-LFZCFOTFSA-N 438.568 3.834 0 1 IHAF biogenic O=C(NCc1nc2cc(I)cnc2[nH]1)c1cccc(C(F)(F)F)c1 587111586 MDLSRRAKBZWOFO-UHFFFAOYSA-N 446.170 3.511 0 1 IHAF O=C1COc2cc3[nH]c(-c4cccc(S(=O)(=O)Nc5ccccc5F)c4)nc3cc2N1 587155230 BTXYSBAWEOQBLL-UHFFFAOYSA-N 438.440 3.501 0 1 IHAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3c(F)cnc(Br)c3[nH]2)cc1 587245735 YRVWLLVEUOJRAV-UHFFFAOYSA-N 430.237 3.999 0 1 IHAF O=C1CCc2cc([C@]3(C(=O)O)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc2N1 587346621 JUFQUQVKRRRLGD-DHLKQENFSA-N 447.418 3.755 0 1 IHAF COc1cc2c3c(c1)O[C@]1(CC[C@@H](NC(=O)OC(C)(C)C)C/C1=C/N(C)C)[C@@H](C2)C3=O 587431534 GVJLWRDTSVBKEG-IIANHPHRSA-N 428.529 3.704 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587701402 CQDKVJCHKUXZPZ-JDNHERCYSA-N 434.231 3.621 0 1 IHAF COC(=O)C1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(F)ccc2O1 587732485 MPQUMZQQNONCMS-FVINQWEUSA-N 436.252 3.954 0 1 IHAF CCC[C@]1(CNC(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707144 OLMKZVCOVUAUBM-DNVCBOLYSA-N 434.430 3.964 0 1 IHAF CN(C)C(=O)c1ccc2c(c1)[C@H]([C@]1(C)CCN(C(=O)OC(C)(C)C)CC1(F)F)NCC2 962927595 WLIGHYRJAJZCPH-GCJKJVERSA-N 437.531 3.858 0 1 IHAF COc1ccc2c(c1)C[C@]1(CO2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963184519 PKLRLZCRCRTVNM-IFXJQAMLSA-N 427.806 3.797 0 1 IHAF C[C@H]1[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)[N@]1Cc1ccccc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c4cc(OC)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]2(C)C1=O 61931356 DBQUCYJXMUOWQB-JOXZGHKQSA-N 434.536 3.772 0 3 IHAF CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108951 KRWAWXQYQCTCSQ-SGANQWHYSA-N 430.508 3.936 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccccc2)C1 4051226 ZHKBRKLSHHBTBY-SJBKTWHCSA-N 435.524 3.904 0 1 IHAF Cn1c(C(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3NC2=O)cc2ccccc21 13601739 LLTGDDJBCQWKCP-HSZRJFAPSA-N 426.451 3.863 0 1 IHAF CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1 28642317 VKFNDAOTTJONML-LJQANCHMSA-N 427.459 3.579 0 1 IHAF CCO/C(O)=C1\C(COCCN(C)C)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 29405100 IOWFHQFWJPQFCU-ABDBUPHLSA-N 436.936 3.710 0 1 IHAF C[C@@H](C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccccc1 40423990 FPFNMMWHYYWULG-CQSZACIVSA-N 427.353 3.630 0 1 IHAF COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(CC(C)C)C(=O)[C@@H]2C(C)C)c1C 43014447 XBQHNSXHEISFDP-INIZCTEOSA-N 446.983 3.766 0 1 IHAF CC(C)=CCC[C@@H](C)CC(=O)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 72107315 GJJNKLDBQFNOHC-YMPZKCBVSA-N 443.588 3.601 0 1 IHAF Cc1ccccc1-c1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCCCCN(C)C)co1 82069227 YYUFGSQGZYNJRP-JOCHJYFZSA-N 449.551 3.876 0 1 IHAF CN1CCC[C@H]1COC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3)n2)cc1 82069855 LBAWBDLXLHHYTM-FQEVSTJZSA-N 435.549 3.991 0 1 IHAF CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(N)CC3)c2c1Cl 95591580 MGAGUYNDBZLWTJ-UHFFFAOYSA-N 440.964 3.591 0 1 IHAF N[C@@H]1C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)CC[C@@H]1O 96177729 PCTPTJULDFGAAS-DYHNYNMBSA-N 441.453 3.942 0 1 IHAF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccccc2F)C[C@H]2C[C@H]1C2(C)C 105177918 WBSWENNQRBROJP-HQEOYTPBSA-N 438.547 3.920 0 1 IHAF CC(C)=CCC[C@H](C)[C@H]1CC[C@H](C)c2c1cc(C)c(O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O)c2O 135799171 FEZCZZKMZMBVOU-GJIVWWESSA-N 434.573 3.882 0 1 IHAF O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697218 QBQZCKZJIWENBM-TYKWCNGQSA-N 442.600 3.965 0 1 IHAF Cc1ccc(CNC(=O)[C@@H](CCCN)Nc2nc(NCC3CCCCC3)ncc2C)cc1 206774833 LOAFOBQABKEZDO-JOCHJYFZSA-N 438.620 3.921 0 1 IHAF COC[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[C@H](COC)Cc1ccc2c(c1)OCO2 263637512 NNBRZIPUGLSCMF-RBUKOAKNSA-N 432.513 3.752 0 1 IHAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 299880248 LZMCYMCRHUHAHO-FUHWJXTLSA-N 433.961 3.706 0 1 IHAF CCCCS(=O)(=O)N[C@@H](c1nc2cccc(I)c2[nH]1)C(C)C 586932584 HLJUOHMNECKIIY-CYBMUJFWSA-N 435.331 3.584 0 1 IHAF O=S(=O)(NCCc1cccs1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1 586944832 XLQDJIUVCXVBSU-UHFFFAOYSA-N 427.507 3.541 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(OCCN(C)C)cc2[nH]1 586984382 KPEVKJKDBCVKKL-FQEVSTJZSA-N 445.361 3.686 0 1 IHAF COC(=O)c1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587154464 PLLZZUZLZFGMBU-UHFFFAOYSA-N 425.441 3.956 0 1 IHAF CCOC(=O)CC[C@@]1(CC(=O)OCC)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345425 FJONKGROJFNBBA-UPVQGACJSA-N 444.455 3.926 0 1 IHAF CCOC(=O)c1ncn(C[C@]2(c3cccc(Cl)c3)CC(=O)c3cc(C)cc(N)c3O2)n1 587378780 PSQROXSCWPFGEK-QFIPXVFZSA-N 440.887 3.560 0 1 IHAF COc1cc2c3c(c1)O[C@@]1(C=C(CO)OC=C1OCc1ccccc1Cl)[C@@H](C2)C3=O 587417575 CJRSODHCHXVGIF-SBUREZEXSA-N 426.852 3.799 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C[C@H]1C[C@@H](O)[C@@H](C2)N1Cc1ccccc1 587585642 FOFYDLWOBZJOIA-WAIBHLMTSA-N 443.499 3.890 0 1 IHAF CCN1C=C(N)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(Br)=C1 587684993 RSLXWGRGQUUKRQ-XXFAHNHDSA-N 431.147 3.690 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccccn3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587768220 LRKUSJZGCNOSTL-XLDJFRKUSA-N 430.321 3.753 0 1 IHAF COc1ccccc1[C@@]1(C[C@@H]2CCCC[C@H]2C(=O)O)N[C@H](C(=O)O)Cc2cccc(F)c21 962899003 NQJRKMUEGLGJEA-PJJMUABWSA-N 441.499 3.958 0 1 IHAF COc1cc2c3c(ccc2cc1S(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3 1772611370 SJNBVFRWTRWQOE-LAUBAEHRSA-N 437.439 3.673 0 1 IHAF COc1ccc(C(N)=O)cc1-c1nn([C@H](C)c2ccc(Cl)cc2)c(=O)c2c(C)noc12 1772641020 OXKWRVZTYJGUFL-GFCCVEGCSA-N 438.871 3.730 0 1 IHAF COc1ccc(/C=C(/C(=O)N2CCCC[C@H]2C(=O)O)c2ccc(OC)c(OC)c2)cc1 61948167 LBNLJLZQQBTZFV-SSUIOBEFSA-N 425.481 3.719 0 3 IHAF O=C(Cc1ccncc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 592740 QIVUVRPLLRMTDC-RUZDIDTESA-N 432.955 3.705 0 1 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)N[C@@H](C)CN(C)C 4151873 OYOGJPKMMFEYKD-OWSXEPHWSA-N 439.556 3.642 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 28755596 QLVPIBHXPCSQDU-YNWKUBOOSA-N 447.597 3.917 0 1 IHAF CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1 35902293 KKVWTQYWUKZMBL-UHFFFAOYSA-N 442.459 3.695 0 1 IHAF Cc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)on1 35997883 HQYOOHNMECCKJJ-UHFFFAOYSA-N 431.294 3.859 0 1 IHAF O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 36185094 QEKAGWDUKXATPZ-UHFFFAOYSA-N 428.488 3.519 0 1 IHAF in-vivo CC(C)(CNC(=O)[C@H]1CCCN1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 45189669 FZXMSPXXWRMABQ-QGZVFWFLSA-N 439.947 3.644 0 1 IHAF Cc1ccc(C(=O)Nc2ccnc(N(C)C3CCN(Cc4cccc(O)c4)CC3)c2)cn1 45193487 AFNBDNUCAMVNSY-UHFFFAOYSA-N 431.540 3.844 0 1 IHAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12 68203581 IDBCBZJZWOIXAJ-DEOSSOPVSA-N 430.439 3.781 0 1 IHAF CCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cccnc1SC 82210207 YDRXRYGVLKKKOQ-UYAOXDASSA-N 433.618 3.900 0 1 IHAF C[C@@H]1CN(CCC(=O)N[C@@H](CCc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1 87723701 YJYUIXQWAGWQFA-FRPAHBMMSA-N 438.568 3.584 0 1 IHAF O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95893806 JDQILRLTRPMRRJ-FDFHNCONSA-N 448.910 3.756 0 1 IHAF COc1cccc2c(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@]3(C)C4)cn(CCN3CCOCC3)c12 100919236 VQGDMQICNRCQEH-DETVKUJNSA-N 439.600 3.927 0 1 IHAF CN1CC[C@H](C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)C1 166649454 FTSCGVYSXOBVBX-QHCPKHFHSA-N 432.568 3.892 0 1 IHAF O=C(Nc1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1)N1Cc2ccccc2C1 166804649 YYWBZSHQKLDSFY-UHFFFAOYSA-N 427.508 3.592 0 1 IHAF Cc1ccnc(-c2ccc(F)cc2C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c1 167107961 SFEMDXSVVNIBSW-RTBURBONSA-N 431.515 3.811 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H](O5)C1=O 195121869 ZTBMQQJACTZZDN-XKYMJNCPSA-N 429.516 3.520 0 1 IHAF CN(C)S(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 216199225 FTJOEEIWDUBGQP-UHFFFAOYSA-N 432.586 3.695 0 1 IHAF CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1 263620767 MVQZDJDMEHCEJW-FQEVSTJZSA-N 429.586 3.957 0 1 IHAF in-vitro CCCCc1cc(=O)oc2cc(OCc3nc4ccc(S(C)(=O)=O)cc4[nH]3)ccc12 586918470 LYEGPUWPOLMISR-UHFFFAOYSA-N 426.494 3.994 0 1 IHAF CC(C)S(=O)(=O)Nc1ccc(-c2nc3c(I)cccc3[nH]2)cc1 586951095 SZDGXMGPBCAZKZ-UHFFFAOYSA-N 441.294 3.985 0 1 IHAF CCOc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(Cl)c1OCC(=O)N(C)C 587419334 CJMBJJXSYQMGOK-IVZQSRNASA-N 445.899 3.703 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(OCCN3CCOCC3)c1)CC2=O 587477960 YIENDFMNSXGVAN-QHCPKHFHSA-N 441.524 3.771 0 1 IHAF CCCc1c(O)ccc2c1O[C@H](c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1)CC2=O 587481696 HAPPQEHTRVAUFK-SGTLLEGYSA-N 430.453 3.920 0 1 IHAF COc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C[S@@](=O)CC(=O)O 587531784 JSAXVJJGFFDVLH-QXNWPYRLSA-N 442.533 3.788 0 1 IHAF Cc1c(C(=O)C[C@@]2(C(F)F)N[C@@H](C)Cc3cc(Br)c(F)cc32)cnn1C 587720893 OPFWCSWKJCCDSO-NIVTXAMTSA-N 430.268 3.898 0 1 IHAF COc1cc(CC(=O)O)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587807387 NFXIKSCOSIWQRT-FVINQWEUSA-N 438.293 3.856 0 1 IHAF CC(C)(C)c1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccccc2C(=O)NCCN)c1 1857537049 WFAZWUZTEVRGCT-UHFFFAOYSA-N 431.602 3.771 0 1 IHAF O=C1N(Cc2cc3cc(Cl)ccc3n2[C@H]2CCS(=O)(=O)C2)c2cnccc2C12CC2 1857590301 VYHNPWOFJBNVSD-INIZCTEOSA-N 441.940 3.628 0 1 IHAF OC[C@@H]1[C@H](O)C[C@H](NC2CCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356640003 LLCJOXCAWZSRIQ-IVAOSVALSA-N 435.490 3.595 0 1 IHAF NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c2ccc(C(F)(F)F)cc2[n+]1[O-] 36383480 BSPSIIPKTHOXAR-UHFFFAOYSA-N 447.244 3.762 0 3 IHAF Cc1c(C(=O)NCc2cccc(Cl)c2)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1 61930514 OJLMVFKWQKCRRC-UHFFFAOYSA-N 443.956 3.552 0 3 IHAF O=C(NCc1ccccc1F)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1ccco1 790330 QLVXNFBQLWHAQZ-PZJWPPBQSA-N 428.504 3.915 0 1 IHAF COc1ccc(N2C(=O)CC[C@H](C(=O)NC[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 4757165 RTQQXZYIUMYRHD-QNWVGRARSA-N 426.488 3.614 0 1 IHAF COc1ccccc1CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 16033032 ZCZAKTXYTRHCCK-RDGATRHJSA-N 437.499 3.963 0 1 IHAF biogenic COc1ccc(CN2C(=O)[C@H]3[C@H]([C@@H]4CCCN4[C@H]3c3ccc(C(=N)N)cc3)[C@H]2C(C)C)cc1 16051886 XETNTDPUFDNJKX-BDUWWWMKSA-N 446.595 3.798 0 1 IHAF in-vitro CC1(C)[C@@H](N2CCN([C@@H]3Oc4ccccc4[C@@H](O)C3(C)C)CC2)Oc2ccccc2[C@H]1O 23478203 ZSJUBUVTEVETSJ-YCAMKHIRSA-N 438.568 3.561 0 1 IHAF CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC 34800011 QMGNNNRCEMYKNG-GOSISDBHSA-N 443.910 3.885 0 1 IHAF O=C(c1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)c1ccc(F)cc1 95893878 OFPKGZSVQCTKNW-RJGXRXQPSA-N 434.442 3.594 0 1 IHAF Cc1noc(-c2cc3cc(-c4cc(C(=O)NCc5ccnc(Cl)c5)nn4C)ccc3[nH]2)n1 115833539 OBIIEQYOFSKAID-UHFFFAOYSA-N 447.886 3.905 0 1 IHAF Cc1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)c3cc(C)oc3c2)nc1 169329221 JYDZDGNPSCSHEV-UHFFFAOYSA-N 431.452 3.981 0 1 IHAF CN(CC1CCOCC1)c1cncc(-c2cc(N[C@H]3CC[C@H](O)CC3)ncc2Cl)n1 169703815 GEYAVIIWCZJZHF-CALCHBBNSA-N 431.968 3.770 0 1 IHAF O[C@H]1CCCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)C1 169706689 JGXWHAWACJWVKA-INIZCTEOSA-N 430.516 3.589 0 1 IHAF CNC(=O)[C@@H](CCCCC[C@H](NCc1ccc(OC)cc1)C(=O)Nc1ccccc1)N=O 169724757 KVSXZHGSBZYVCZ-FCHUYYIVSA-N 440.544 3.624 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2 255241698 MZJMRYUDVXMCHH-VMGWBLSJSA-N 446.628 3.800 0 1 IHAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc4ccccc4cc3[nH]2)cc1 586939604 BMYLVJJWVYJESZ-QFIPXVFZSA-N 448.548 3.667 0 1 IHAF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C)nc(C)c4[nH]3)cc2)cc1 586945087 VNEKANXMHMECRC-UHFFFAOYSA-N 434.521 3.923 0 1 IHAF COC(=O)C1=C(C)NC(C)=C(c2nc3c[nH]c(=N)[nH]c-3n2)[C@H]1c1cccc(Cl)c1Cl 587057882 XMEZLNJOALKJTQ-OAHLLOKOSA-N 445.310 3.589 0 1 IHAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2cccc(OCc3ccccc3)c2[nH]1 587227367 LLHYDUNKGLJSLD-UHFFFAOYSA-N 444.491 3.685 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587692881 IETSYJZKOJBUIQ-LZVRBXCZSA-N 427.701 3.729 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CN2C(=O)CCC2=O)(c2ccccc2)N1 587760180 JHZYMTNKHCVUKM-ASSNKEHSSA-N 431.305 3.515 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)C1=O 587765494 CQOHFGDQLLXBOC-PCMMCCAGSA-N 430.321 3.753 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@@H](F)C1 1772581558 OQCPWENMNHUYRW-OAHLLOKOSA-N 434.393 3.824 0 1 IHAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(Cl)n4)c(F)c3)c2)cn1 1772616235 GGCJCEDXMVLJOS-UHFFFAOYSA-N 436.878 3.849 0 1 IHAF C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](CO)CO2 2356425055 DMKUFWSRDJKBMB-YQEPBSFXSA-N 446.628 3.945 0 1 IHAF C[C@@H]1O[C@H](OCCCCCCC=CC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 2356624486 XQKLJTSTLMVZHF-GGWAELBDSA-N 445.512 3.797 0 1 IHAF CC(C)[C@]12CC[C@]3(C)[C@@](O)(CC[C@@]4(C)Oc5cc(O)c6c(c5C[C@@]34O1)C[C@H](C)OC6=O)O2 2356815172 CPIMWFAGEZLRFK-QTEOJBJTSA-N 444.524 3.608 0 1 IHAF O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1C(=O)Nc2ccccc2C(=O)N1C1CCCC1 95601303 WAHXUMHBQCGQPY-LJQANCHMSA-N 445.441 3.727 0 3 IHAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(/C=C/c3ccccc3)=NO2)cc1 12355214 UBGBOXHNDPJBAS-FLSMSTFGSA-N 447.516 3.798 0 1 IHAF Cc1ccc2c(N3CCN(CCc4cccc(N5CCCNC5=O)c4)CC3)cccc2n1 13979450 BCEHGFDIYZMEPU-UHFFFAOYSA-N 429.568 3.828 0 1 IHAF Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3 29127300 RBZIHZIBFQXVQY-UHFFFAOYSA-N 441.601 3.742 0 1 IHAF COc1cc(-c2nnc(COC[C@H]3CC(c4ccc(C)cc4)=NO3)o2)cc(OC)c1OC 45287465 KXQNVPDRBSHWFD-QGZVFWFLSA-N 439.468 3.781 0 1 IHAF COc1ccc2nccc(NC(=O)N3CCC(NCc4cc5ccccc5[nH]4)CC3)c2n1 45322700 BTKVWIGKGNGSFB-UHFFFAOYSA-N 430.512 3.906 0 1 IHAF NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O 49032433 AQAQDMCJHAROPH-FOIQADDNSA-N 441.963 3.924 0 1 IHAF CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 95921200 BLYJASYJWHXVPZ-UHFFFAOYSA-N 435.550 3.976 0 1 IHAF in-vitro O=C(OCC[18F])[C@H]1[C@@H]2CC[C@@H](C[C@H]1c1ccc(/C=C\I)cc1)N2 101164158 RXBAZUHMGOEBGO-HAIADIAQSA-N 428.276 3.829 0 1 IHAF CCn1cnc2c(-c3ccc(C#N)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21 150117157 BCKXUOMPUAEZRN-UHFFFAOYSA-N 447.520 3.854 0 1 IHAF O=[N+]([O-])c1ccc(NCCNc2ncc(-n3ccnc3)c(-c3ccccc3Cl)n2)nc1 166870554 MMMREWIEGVKZOB-UHFFFAOYSA-N 436.863 3.810 0 1 IHAF CC1=C[C@H]([C@H]2CC(=O)N(c3ccccc3C)C2=O)C[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 169306163 JQRMVDOOOSTCBW-SMOZNVCYSA-N 442.515 3.955 0 1 IHAF CC(C)[C@@]1(C(=O)NCCc2ccc(Cl)cc2)OC(=O)[C@@H]([C@@H](C)c2ccccc2)C1=O 169718175 YPYUTZPMENGRKE-GSMBIVSISA-N 427.928 3.939 0 1 IHAF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC=C5C[C@H](O)CC[C@@]54C)[C@@H]3C[C@H](O)[C@@H]1[C@@]2(C)O 257532936 RMMINDRCVQZDMN-SAEVBJMUSA-N 429.645 3.598 0 1 IHAF COc1ccc2[nH]cc(CCNC[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@@H](O)[C@@H]43)c2c1 503886559 BJRTZLZJYHGJHK-GYKVPRNPSA-N 438.568 3.594 0 1 IHAF biogenic N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cccnc4[nH]2)cn3C2CC2)C1 587171985 BVDFMRUUUFQWJL-CQSZACIVSA-N 432.503 3.731 0 1 IHAF C[C@@]1(c2ccc(NS(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556268 JCAGMAQYQRGMPL-KNQAVFIVSA-N 443.452 3.780 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1cccc(Cl)c1)[C@@H](C)NC(C)(C)CO 963611899 RCSZJCGCLVKPAQ-DXMSMQRWSA-N 432.992 3.884 0 1 IHAF CN1O[C@@](C)(CC(=O)N2CCc3ccccc3C2)N=C1c1cccc(Br)c1 205222830 DXBDXOJQYRBXJW-NRFANRHFSA-N 428.330 3.764 0 3 IHAF COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccccn1)[C@@H]1c3ccccc3CCN1C2=O 8661656 UCOKPRCTQRVOGU-GOTSBHOMSA-N 429.476 3.574 0 1 IHAF CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)[C@H]2c1ccc(F)cc1)C(=O)OC 62213049 BVNMUWNXRBKUDC-YYWHXJBOSA-N 433.568 3.970 0 1 IHAF O=C(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894148 LEWICOHEPVPZQC-WRALFONMSA-N 446.478 3.544 0 1 IHAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)nc31)CNCCC2 115008943 CXKJTQIXUPOUBU-UHFFFAOYSA-N 439.441 3.841 0 1 IHAF NS(=O)(=O)c1cccc(F)c1NS(=O)(=O)/C=C/c1ccc(-c2ccccc2)cc1 144172083 UGQNFDPSCUJAND-BUHFOSPRSA-N 432.498 3.553 0 1 IHAF COc1ccccc1[C@H]1[C@H](C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2csnn2)cc1 169696529 WINOGBIGQXJWOP-UXHICEINSA-N 435.505 3.712 0 1 IHAF COC(=O)c1cc2[nH]c(C[C@@H](NC(C)=O)c3ccc(Br)cc3)nc2cc1OC 586984266 DKQGSTKRDRUQJY-OAHLLOKOSA-N 446.301 3.541 0 1 IHAF Cc1cccc([C@@]2(CS(C)(=O)=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)n1 587361160 RXLYDHZUHDPMJZ-FYYLOGMGSA-N 441.480 3.534 0 1 IHAF CCOC(=O)COc1c(Br)cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587414940 ZCVPTMBPVBBWBE-VLIAUNLRSA-N 447.281 3.888 0 1 IHAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C2CN3CCN(C2)CC1(Cc1ccccc1)C3 587480786 FMXMYVCQHRORQB-XINNPMCZSA-N 432.564 3.539 0 1 IHAF CN1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2F)CC1 587556724 ZNMAPGXKXKKSPT-DHLKQENFSA-N 434.467 3.986 0 1 IHAF CN1CCN(c2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2F)CC1 587556870 KRJZSMDQSCJXAT-DHLKQENFSA-N 434.467 3.986 0 1 IHAF COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cc(Cl)c(F)cc23)c1C(=O)OC 587630203 HJIURCUWILTXQL-UHFFFAOYSA-N 446.797 3.920 0 1 IHAF CCOC(=O)[C@@]1(CC(=O)c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587775283 QJXLWOYHZDRDIW-ODXCJYRJSA-N 435.293 3.549 0 1 IHAF O=C(NCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccncc1 653697135 VLBOFPCRAGJLSA-XMMPIXPASA-N 434.971 3.872 0 1 IHAF CCN1N=C(C(=O)O)[C@]2(NC3(CC3)Cc3ccc(Br)cc32)c2ccccc21 961746009 CDAHMHNWJGSOCA-NRFANRHFSA-N 426.314 3.652 0 1 IHAF CCc1ccc2c(c1)[C@]1(N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc31)C(=O)N2C 963193314 JLARWIZWVVMVGY-JXFKEZNVSA-N 438.833 3.740 0 1 IHAF COc1ccc(Cl)c2c1CCN[C@@]2(C)c1cc(Br)ccc1OCC(=O)O 963260808 ZSHLYWTXJQIJCN-IBGZPJMESA-N 440.721 3.984 0 1 IHAF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1COc1cccc(C=O)c1 963529786 YEKJCBZAVYDQIC-OFVILXPXSA-N 447.487 3.789 0 1 IHAF COc1cccc(N2CC(=O)N(c3cccc(SC)c3)[C@@H](C(=O)NC3CCCC3)C2)c1 1772627595 YPXFJVYVTUYAET-JOCHJYFZSA-N 439.581 3.698 0 1 IHAF O=C(NCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1ccccn1 1857538407 AHZFDILGMKKVOK-DEOSSOPVSA-N 434.971 3.872 0 1 IHAF C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)C3CC3)[C@H](C)[C@@H]2[C@@H]1O 2356305154 BISNMYWJEPENMC-CYVSFCDJSA-N 444.591 3.796 0 1 IHAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12)c1cccs1 2356316423 IYEKBYSBTFZQMJ-IFMALSPDSA-N 443.528 3.884 0 1 IHAF CCCCC[C@H](C[C@H](OC(=O)CNC)[C@@H]1CCc2cc(O)c(OC)cc2C1)OC(C)=O 2356729309 XDNQDCPUOBSHQU-UZKOGDIHSA-N 435.561 3.539 0 1 IHAF COc1cccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)c1 16033012 RZAYGALATYLSJC-NOZRDPDXSA-N 437.499 3.963 0 1 IHAF biogenic Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@@H]4CCCO4)CC3)sc1CCO2 26486916 PQAHPKKBCMEGKW-IBGZPJMESA-N 427.570 3.883 0 1 IHAF COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(Br)cc23)cc1 26837448 UZOQQBZYBOVLSO-UHFFFAOYSA-N 443.341 3.976 0 1 IHAF COc1ccc2nccc([C@@H](O)CN3CCC(NCCNc4cccc(F)c4)CC3)c2c1 38469720 OQHPJCJAWPHYIV-VWLOTQADSA-N 438.547 3.582 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1 45375241 ADLUNWXXEBRVEK-YJBOKZPZSA-N 435.311 3.643 0 1 IHAF COc1ccc2nc(C)cc(-n3cc(CN4CCN(c5ccc(F)cc5)CC4)nn3)c2c1 64516476 VCHWUQIKOSMXMI-UHFFFAOYSA-N 432.503 3.594 0 1 IHAF O=C(CN(C(=O)c1ccc(-c2ccccn2)cc1)[C@@H]1CCOC1)Nc1cc(F)cc(F)c1 72124664 DAFMVEZUPOFELN-OAQYLSRUSA-N 437.446 3.897 0 1 IHAF CCCN(CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1 95572455 YQJXEYCSOAXZLM-FQEVSTJZSA-N 438.645 3.598 0 1 IHAF CC(C)NC(=O)N1[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)c3ccccc3[C@@H]2[C@@H]1CO 95894457 PGMXGHHCZRPTKT-AABGKKOBSA-N 428.920 3.639 0 1 IHAF COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)n[nH]2)cc(OC)c1 96902298 XXRQVZDYLNBSMD-UHFFFAOYSA-N 435.488 3.654 0 1 IHAF Cc1ccc(-c2cc(C(=O)NCc3cncnc3)cc(-n3c(=O)oc4ccccc43)c2)nc1 113542346 FRKYVICUHIHNMI-UHFFFAOYSA-N 437.459 3.674 0 1 IHAF Cc1ccc(S(=O)(=O)N(Cc2ccc(C#N)cc2)CC2CCC(C(=O)O)CC2)cc1 116673527 UPOCVEIFWMVROR-UHFFFAOYSA-N 426.538 3.949 0 1 IHAF COc1ccc(NC(=O)Nc2ncnc3c2ncn3C(=O)Nc2ccc(OC)cc2)cc1 169317188 ABZMGUVZLZQTDP-UHFFFAOYSA-N 433.428 3.568 0 1 IHAF CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)sc(C)c1-c1ccc(F)cc1 169689727 URUDGDDQSSVEET-XJNFMUPTSA-N 447.484 3.856 0 1 IHAF COCCn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N(C)C)cc4c3)n2)c1 205652486 JXVWXGZXUUAPKW-UHFFFAOYSA-N 439.907 3.567 0 1 IHAF C[C@@H]1O[C@@H](O[C@H](C)CCCCCC(=O)O)[C@H](O)C[C@H]1OC(=O)c1c[nH]c2ccccc12 219953210 WFTLFOBGVIIQCZ-JEFMMDONSA-N 433.501 3.629 0 1 IHAF in-vitro c1cc(-c2nc3nc(N4CCC[C@H](c5nnc6n5CCC6)C4)ccc3[nH]2)nc(C2CC2)c1 221396142 ZBLHYBCOKSZBQH-INIZCTEOSA-N 426.528 3.819 0 1 IHAF O=C(OCCF)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1cccc(/C=C\I)c1)N2 261135910 MBCIBUXZJAIISR-RSOJBRQLSA-N 429.273 3.829 0 1 IHAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299884088 SMKAILQYTWOQQL-TWWGPRNNSA-N 428.916 3.860 0 1 IHAF O=S(=O)(c1ncccc1-c1nc2c(F)c(F)c(Br)cc2[nH]1)C(F)(F)F 587127536 WDNQDNDCJMWYQE-UHFFFAOYSA-N 442.163 3.959 0 1 IHAF Cc1ccc(NC(=O)CN2C(=O)[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)c3ccccc32)cc1 587401709 WQEPBVSHLGBLQP-AREMUKBSSA-N 441.487 3.732 0 1 IHAF CCCc1c(O)ccc2c1O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)CC2=O 587475315 MBKQLEPZKSLUNU-IERDGZPVSA-N 443.544 3.796 0 1 IHAF CNc1nc(N)c([C@]2(c3ccccc3)N[C@H](C)Cc3ccc(F)c(Br)c32)s1 587854893 ULHYFFYZWQRJHD-BIBXISHDSA-N 447.377 4.495 0 1 IHAF Cn1c(=O)c(Oc2c(Cl)cccc2Cl)cc2cnc(N3CCCC[C@@H]3CO)nc21 653801582 DBFDEQLIMUVSOV-CYBMUJFWSA-N 435.311 3.779 0 1 IHAF COc1ccc2c(c1)[C@@H](c1ccc(OCC(=O)NC[C@H]3CCCO3)cc1)N(C(C)C)CC2 962086818 DDSZDTYFJCQEHV-ZEQKJWHPSA-N 438.568 3.725 0 1 IHAF Cc1cc2oc(N)c([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)c(=O)c2cc1C 962968593 PHBTXHFUYBFIJZ-UGSOOPFHSA-N 434.826 3.612 0 1 IHAF COc1cc([C@H]2c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc(Cl)n1 963131630 AINJXVHTGOYARU-FZMZJTMJSA-N 425.894 3.536 0 1 IHAF C=CC(=O)NC(C)(C)[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 1772597267 YZFPHIKBWCHEDW-IBGZPJMESA-N 445.523 3.879 0 1 IHAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@]5(CCCNC5)C4)cc3)sc2n1 1857590121 UBGTYXOXAHVQFB-RUZDIDTESA-N 449.624 3.739 0 1 IHAF C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)CO2 2356576126 OQTHMXQOIPMBIV-XKLQMQARSA-N 448.644 3.737 0 1 IHAF COc1ccccc1NC(=O)N(CCN1CCCC1)Cc1cc2cc(C)ccc2[nH]c1=O 12711767 SBSYOYSYCIMGDI-UHFFFAOYSA-N 434.540 3.975 0 3 IHAF O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCC2 13447889 UCCPFLWGZCMRGP-UHFFFAOYSA-N 436.506 3.867 0 1 IHAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(OCCCCc4ccccc4)cc32)cn1 13580963 HWILAVRZSLFQAM-JOCHJYFZSA-N 446.551 3.962 0 1 IHAF COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)N(S(C)(=O)=O)CC2 13761435 VDJUYPQUGJRMOS-FQEVSTJZSA-N 428.598 3.612 0 1 IHAF Cn1c(C(=O)N2CCC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C2)cc2sccc21 20382806 XDOAZGULYBUNAG-QGZVFWFLSA-N 434.565 3.932 0 1 IHAF COC(=O)c1ccc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)[nH]c2=O)cc1 28568827 NWXFXNYABHIZIU-UHFFFAOYSA-N 435.480 3.506 0 1 IHAF CCOC(=O)Nc1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1 40431156 HANNJPXOWYFOHG-SFHVURJKSA-N 434.470 3.542 0 1 IHAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)c2ccccc2)cc1 43527552 JLYFKDPVPGRPEL-JXALWOEJSA-N 437.657 3.886 0 1 IHAF biogenic CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc32)cc1 43527594 WFCAAMIWEFQOOG-PQNGQFLHSA-N 449.668 3.812 0 1 IHAF biogenic C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66138202 CHUKXJUVKMGSDF-ZJMJOCHXSA-N 443.385 3.994 0 1 IHAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(Cc5ccc(F)cc5)C[C@@H]34)cc2)cc1 95798127 NXIYWKQBZDHEIP-ZWEKWIFMSA-N 446.522 3.672 0 1 IHAF Cc1cnc(Nc2ccc(C(=O)NC3CCN(C)CC3)cc2)nc1Nc1cc(C2CC2)n[nH]1 140619593 SXTHWAFYIOAKOX-UHFFFAOYSA-N 446.559 3.697 0 1 IHAF CC(=O)O[C@H]1C2=C(C)C(=O)O[C@H]2C/C(C)=C/CC[C@H](C)[C@H]2CC[C@@](C)(O2)[C@@H]1OC(C)=O 166476303 QZBVUJFNAUZPBE-WRULGTPLSA-N 434.529 3.796 0 1 IHAF O=C(Cc1ccccc1)N1CC[C@@H](Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166615689 MLPZEUNJOZZDHC-XMMPIXPASA-N 442.519 3.852 0 1 IHAF COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3ccn(C)n3)cccc2cn1 207616847 MDGZHKQHZCXJPC-UHFFFAOYSA-N 443.507 3.858 0 1 IHAF CCc1c(N)ncnc1N1CCC(c2nc(-c3cccc(F)c3)cn2CCN2CCC2)CC1 219733748 KFYULJIROFVBPN-UHFFFAOYSA-N 449.578 3.714 0 1 IHAF CC(C)(O)c1ccccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 220228478 KMYVDSXFZAGHAY-UHFFFAOYSA-N 431.539 3.702 0 1 IHAF CCO[C@](C)(c1ccc(O)c(OC)c1)[C@H](COC(C)=O)c1ccc(OC(C)=O)c(OC)c1 238754316 CURRQPYLUHXKAK-NTKDMRAZSA-N 446.496 3.933 0 1 IHAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Cl)cc3[nH]2)C(C)C)cc1 586932659 INGCPDUKNAXDCZ-LJQANCHMSA-N 434.949 3.528 0 1 IHAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(C(=N)N)cc2[nH]1 587141730 VSJMLSMNZOHAKX-QGZVFWFLSA-N 437.928 3.705 0 1 IHAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc(Cl)c(Cl)cc2[nH]1 587180111 MHYCDXGIWKAALB-UHFFFAOYSA-N 437.024 3.573 0 1 IHAF CC[C@H](c1nc2ccnc(Br)c2[nH]1)n1cc(I)c(C)n1 587184598 DPISSYLEWSNSSV-SNVBAGLBSA-N 446.090 3.829 0 1 IHAF COc1ccc(-n2ncc(C(=O)c3c(CO)oc4cc(Br)cnc34)c2C)cc1 587276707 SMVCVJHKFSOJGQ-UHFFFAOYSA-N 442.269 3.816 0 1 IHAF C[C@]1(Cn2c(=O)oc(=O)c3ccccc32)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342005 YDBFIMXRDSPLNK-SQJMNOBHSA-N 447.418 3.617 0 1 IHAF COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1[C@]21CC(=O)c2cc(C)cc(N)c2O1 587402248 BACKDTWYKREGRR-RUZDIDTESA-N 431.444 3.759 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(Cc5ccccc5)CC4)nc1)[C@@H](C2)C3=O 587445972 ZOEROKWCMQGLSS-CUNXSJBXSA-N 441.531 3.901 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(Cn1cccnc1=O)c1ccccc1 587593570 KJWKTSMNKCXRST-PXDATVDWSA-N 426.428 3.506 0 1 IHAF COC(=O)C[C@@]1(c2ccc3c(c2)OCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587610808 QRKSMILXEABLAA-QPPBQGQZSA-N 434.400 3.541 0 1 IHAF CCOCCN1C(=O)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc21 587772649 WCEGYRWGMSAANO-ASSNKEHSSA-N 433.321 3.749 0 1 IHAF COc1cc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)O 587789020 ARZYZZCVZHFYJN-GIPWTMENSA-N 438.293 3.858 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2c[nH]c(C(N)=O)c2)N1 587796037 ZNZWSZUARIFMNN-XUSGNXJCSA-N 428.305 3.841 0 1 IHAF CCOC(=O)C(C)(C)C[C@@]1(c2ccc(OC)cc2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963037888 YMXYWRIECLXADY-QUGAMOGWSA-N 436.552 3.972 0 1 IHAF CC(C)(C)OC(=O)NC1C[C@@H]2CC[C@H](C1)C21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233056 SYSXVYBXLOGGPY-GHUHSGAQSA-N 437.540 3.742 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(F)ccc1-c1ncccn1 1772600525 UTKTXQFSUOMABI-HOTGVXAUSA-N 446.408 3.855 0 1 IHAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1 1772652889 AJQQNAKJDAXLKA-XOBRGWDASA-N 443.433 3.501 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3c(Cl)cccc23)CC1 1857634873 BPPJYNPFZOEQNC-QFIPXVFZSA-N 449.986 3.953 0 1 IHAF CS(=O)(=O)N(C[C@H](O)Cn1c2ccccc2c2ccccc21)[C@H]1CCCCC1(F)F 1857772522 QXCRPUQZLUEKII-IERDGZPVSA-N 436.524 3.995 0 1 IHAF C[C@H](C(=O)NC(C)(C)C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@H](C)[C@H]2[C@@H]1O 2356852563 QQUATKXYZYNWKK-OPVWDOOPSA-N 429.605 3.554 0 1 IHAF CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3cnccn3)cc2c1 8582619 SUSOQPRNIKSEJR-UHFFFAOYSA-N 428.492 3.602 0 3 IHAF CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 95569795 UHZXBUONNVSXLC-GOSISDBHSA-N 445.493 3.754 0 3 IHAF CC(C)(C)c1ccc(N2CCN(CCn3c(O)nc4c([nH]c5ccccc54)c3=O)CC2)cc1 13523136 HQVAUISTGQUBJI-UHFFFAOYSA-N 445.567 3.703 0 1 IHAF O=C(c1ccccc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1 28870352 MRDRIYFAXBCKMH-UHFFFAOYSA-N 433.552 3.571 0 1 IHAF OCc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1 34885560 YOAJCQYXRYKXPP-UHFFFAOYSA-N 437.447 3.554 0 1 IHAF C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@]4(O)[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@H](O)CC[C@@]45C)[C@@H]3CN2C1 85510808 NQGYOUYEGZOZBN-GVLUNUJDSA-N 431.661 3.678 0 1 IHAF biogenic,in-vitro O=C(N[C@H]1CCN(CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2 95580606 SBGLRKDCIFATME-HNNXBMFYSA-N 437.323 3.648 0 1 IHAF Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 95872144 QXOMSULLTMTKRP-GMQQYTKMSA-N 428.580 3.877 0 1 IHAF COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1F 113199223 ZVDHBUJUOUONPH-UHFFFAOYSA-N 447.466 3.707 0 1 IHAF CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12 143188606 DVAFBEJPVBOYJN-ZDUSSCGKSA-N 441.470 3.817 0 1 IHAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2n1C 201166042 XYUPUAMHUFESKM-VWLOTQADSA-N 442.475 3.601 0 1 IHAF CCCCCC(=O)NC(C)(C)C(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2 253634821 PBQRCQNGJVQACS-QNISOGPXSA-N 436.593 3.573 0 1 IHAF CCCCOc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cc1Br 586930399 CPBAIFVHBZONKV-UHFFFAOYSA-N 438.347 3.960 0 1 IHAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3c(O)nc(S)nc3[nH]2)c1C=O 586968099 MQAAXFITPVMPGS-UHFFFAOYSA-N 446.945 3.659 0 1 IHAF CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587106178 ITKHOKRCCZQFFW-HRAATJIYSA-N 443.455 3.712 0 1 IHAF COC(=O)CCCN1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587348476 XNXWZRCJXBYCGP-JOCHJYFZSA-N 427.472 3.678 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccn1)[C@@H](O)c1ccccn1 587585840 GTAWABJTAVVAFU-TUSQITKMSA-N 426.428 3.773 0 1 IHAF CCN(CC)c1ccc(-c2nn(C(=O)Cc3cc(C)[nH]n3)c(=O)c3ccccc23)c(O)c1 587668087 ZEHCYWXVGXOSJO-UHFFFAOYSA-N 431.496 3.530 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(Cc3ccccc3)C[C@H]2C(=O)O)N1 587759624 HGVULQRQSRGXMQ-AOSWFRPUSA-N 447.348 3.924 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)N(CCCC(=O)O)c1ccccc12 587764649 AMRXGBVSJGBWIT-XUSGNXJCSA-N 447.304 3.577 0 1 IHAF CCOC(=O)[C@]1(CC(=O)c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587772666 FUGUTGCBXGNKIH-MPBGBICISA-N 435.293 3.549 0 1 IHAF O=C(O)COC1CCN(CCN(C(=O)c2cccc(F)c2)c2ccc(Cl)cc2)CC1 653850070 ISXPCWIIPRUIGT-UHFFFAOYSA-N 434.895 3.692 0 1 IHAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCc3cc(Br)cnc32)N1 962628594 FOHSAHAUNCVUML-SJCJKPOMSA-N 443.219 3.531 0 1 IHAF O=C1COC(CN2CCCCCC2)=C[C@@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962697977 IQFBHDNPBIICCP-MHECFPHRSA-N 430.589 3.744 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2ccco2)([C@@H](O)c2ccco2)N1 962925239 QEQHHYHEMNIDNV-OPHFCASCSA-N 447.443 3.947 0 1 IHAF CN(CCO)c1ncc(C(=O)Nc2ccc(SC(F)(F)F)cc2)cc1-c1cc[nH]n1 1772574479 OZUJXIBTTXJPEX-UHFFFAOYSA-N 437.447 3.764 0 1 IHAF C[C@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)C1CCCC1 2356288613 HZXNPMVETIJGJT-HFMPRLQTSA-N 441.597 3.831 0 1 IHAF COc1ccc(-c2noc(-c3c(F)cccc3Cl)c2C(=O)NCCOCCO)cc1 2484880 FYLHXPAYWZTVFF-UHFFFAOYSA-N 434.851 3.548 0 1 IHAF COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2O)C3(C)C)CC1 27305799 RWSAAPRZBRTHQG-UTSGNWPNSA-N 431.598 3.573 0 1 IHAF C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@@H](O)CN2[C@H]1c1ccc(Br)cc1 34148538 CHUKXJUVKMGSDF-XUFNMVPLSA-N 443.385 3.994 0 1 IHAF Cc1ccc(C(=O)NCCO)cc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn12 35902235 OVCGPEVTYSGZAU-UHFFFAOYSA-N 440.475 3.856 0 1 IHAF COc1cc2c(O)c3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)OC3 38513163 FHCWSJYUZIAUSO-UHFFFAOYSA-N 426.421 3.926 0 1 IHAF COc1ccc2c(c1)C[C@H]([C@H](O)/C=C/[C@@H]1[C@H]3C/C(=C/CCCC(=O)O)C[C@H]3C[C@H]1O)C2 40434816 NMXQLCMPKWCJFM-NLGWHDPLSA-N 426.553 3.915 0 1 IHAF COC(=O)[C@](F)([C@H]1Cc2[nH]c3ccc(Cl)cc3c2C1)S(=O)(=O)c1cccc(F)c1 40848094 XFCBZLRZOYZTSH-GIPWTMENSA-N 439.867 3.988 0 1 IHAF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccccc1 82134020 SLIAWEOMWKOPJW-FQEVSTJZSA-N 437.588 3.600 0 1 IHAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(S(=O)(=O)c5ccccc5C)C[C@@H]3N4)cc2)cc1 100109034 RDVVUHRXGYCHJL-YXFZHOHLSA-N 434.561 3.799 0 1 IHAF COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3C2=C(O)c2ccccc23)cc1OC 104093162 JQBMCBLKGNIXNA-NRFANRHFSA-N 449.459 3.563 0 1 IHAF O=C(Nc1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1)N1Cc2ccncc2C1 166663236 DZNNKEVPSZYJRV-UHFFFAOYSA-N 443.507 3.708 0 1 IHAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NC[C@@H]1CCCO1)C21CC1 168373223 OLECLCHXMJTHKD-ZWJWXYIHSA-N 447.373 3.735 0 1 IHAF CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)[C@@H]4CCOC4)cc3)C2)ccn1 169709416 DPDYUCUOIIDMAH-NOXFTYBFSA-N 439.556 3.740 0 1 IHAF NS(=O)(=O)Cc1ccc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)cc1 586929475 DNHMMPBUORBBDQ-UHFFFAOYSA-N 434.237 3.800 0 1 IHAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(Br)cnc2[nH]1 586984645 NHRLAUOICKRGTF-ZDUSSCGKSA-N 438.123 3.903 0 1 IHAF O=C(COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)NC[C@H]1CCCO1 587514984 ZGEJCNAYONNSCS-YKSBVNFPSA-N 435.520 3.946 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12C[C@H]1C[C@H](O)[C@@H](C2)N1Cc1ccccc1 587585641 FOFYDLWOBZJOIA-VRNDDHLHSA-N 443.499 3.890 0 1 IHAF O=C(CCC(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O)NCc1ccccc1 587657902 DHNAVAMRUAOCMY-UHFFFAOYSA-N 429.451 3.939 0 1 IHAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cccn3)c(=O)c3ccccc23)cc1OCC 587669716 MUFBBKIGMLPPDP-MRXNPFEDSA-N 432.480 3.959 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)/C=C\C(=O)O)cc2)N1 587745652 WZIAMTKPLFCQIT-TZFJDYPVSA-N 447.304 3.965 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)CCO3)N[C@@H](C)Cc2cc(Br)c(F)cc21 587836637 WVEDAWRPUMCWLJ-QKVFXAPYSA-N 434.305 3.864 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(NS(C)(=O)=O)c2)N1 587839920 JFRKPAWATFDSOR-ZMZPIMSZSA-N 427.339 3.757 0 1 IHAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)Cn1nnc(-c2ccccc2)n1 587863030 BEPMKOIXTMLNSC-UHFFFAOYSA-N 428.374 3.571 0 1 IHAF CN1C(=O)C[C@@H]2CN[C@@H](c3c[nH]c4c(I)cccc34)c3cccc1c32 963021450 GCDZTWKRTQWSNH-NSPYISDASA-N 443.288 3.915 0 1 IHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@@H]1[C@@H]1COCCN1C(=O)OC(C)(C)C 963632679 GOPZDVKHVCCJGA-VDLCSRDCSA-N 446.588 3.869 0 1 IHAF COc1cc(O)ccc1-c1ccc2c(-c3nc4cc(S(C)(=O)=O)ccc4[nH]3)n[nH]c2c1 1772648968 FCBQXJZKEQLIJN-UHFFFAOYSA-N 434.477 3.891 0 1 IHAF CCn1c(=O)cc(N2CCOCC2)c2cc(-n3c(-c4ccc(C)cc4)cnc3O)ccc21 1857594118 PZHGGIYBUOROCJ-UHFFFAOYSA-N 430.508 3.725 0 1 IHAF O=C(O)c1cnn(-c2ccc(F)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O 1857765163 QBXIMVCSLABSBH-UHFFFAOYSA-N 427.775 3.722 0 1 IHAF COc1ccc(CNC[C@@H]2O[C@H](Cc3cc(COc4ccccc4)on3)CC[C@@H]2O)cc1 2356286822 AHSOGQZHTBGHGG-HVCNVCAESA-N 438.524 3.503 0 1 IHAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccc(Cl)cc2[nH]1 2356391496 YHRSWCNZZAMWHD-JZXOWHBKSA-N 447.963 3.831 0 1 IHAF Cc1cc(C)c2nc(O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC[C@H](C)C3)cc2c1 8586196 FCMYNNFNLZEDLH-VQPPSCEASA-N 436.560 3.544 0 3 IHAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCc1cccs1)C2 169341068 MHRWDGGENKTZLE-MWTRTKDXSA-N 442.537 3.623 0 3 IHAF COc1ccc(Br)cc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)N(C)C 4079762 NGDPGPJIOFGASR-UYAOXDASSA-N 446.345 3.704 0 1 IHAF Nc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1 13747189 VMUPGTNVNRQALH-UHFFFAOYSA-N 444.004 3.864 0 1 IHAF COC(=O)/C=C(/OC)[C@H](C)[C@H](/C=C/c1csc(-c2csc([C@H](C)CO)n2)n1)OC 13916024 NNHQJGYIKGOYDM-DAVOKYRXSA-N 438.571 3.730 0 1 IHAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)NCC)s1 28827372 KOUSVVALQNCETE-PXAZEXFGSA-N 438.544 3.866 0 1 IHAF Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@@H]43)CC2)c1C 37238402 IYVNGAUMUARQSV-UDQUTDAJSA-N 438.612 3.710 0 1 IHAF biogenic CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3cccc(-c4ccccn4)c3)nn2)c1 43117551 UUTWVNZEPNZADQ-UHFFFAOYSA-N 435.509 3.875 0 1 IHAF O=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1 45289872 KCHATNHQFHUEMP-UHFFFAOYSA-N 427.512 3.849 0 1 IHAF CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cc[nH]c4)c3)nn2)c1 60582108 ZXGGCVUGFURVIA-UHFFFAOYSA-N 439.497 3.514 0 1 IHAF CN(C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC[C@H](O)CNC(C)(C)C)ccc4[C@H]3CC[C@@]21C 66058938 PXMQEGMGWBPMEL-MXHFGACLSA-N 444.660 3.572 0 1 IHAF COc1ccc(C(=O)NC[C@@H]2CN(c3cc(C)nc4ccc(OC)cc34)C(=O)O2)c(C)c1 72120033 SCHDEXVSZRFFAQ-GOSISDBHSA-N 435.480 3.624 0 1 IHAF COc1cc(-c2nc(NC[C@H]3CCCO3)ncc2-c2ncc(C)o2)cc(OC)c1OC 82166923 LBYSMNPZKUNTHZ-OAHLLOKOSA-N 426.473 3.724 0 1 IHAF C[C@H]1C[C@]2(CCN1Cc1ccc3[nH]ccc3c1)CN(C)S(=O)(=O)N2c1cccc(F)c1 95579686 DIZVQZJZOKIMBX-GAJHUEQPSA-N 442.560 3.727 0 1 IHAF Cc1[nH]c2c(c1C(=O)NCCCN1CCCC1)CCC/C2=C1/C(=O)Nc2ccc(F)cc21 96284769 JEGKVDSRNBUXAN-PYCFMQQDSA-N 436.531 3.877 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 135665087 FYRLHXNMINIDCB-KAKHURBOSA-N 448.644 3.735 0 1 IHAF Cc1c(Cc2ccccc2)nnc(N2CCC(O)(c3ccc(C(C)(C)O)cn3)CC2)c1C 140559310 RHHXWXBWHIWPQV-UHFFFAOYSA-N 432.568 3.795 0 1 IHAF Cc1nc2cc(F)ccc2n1[C@H]1CCN(C(=O)OC2[C@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1 147338688 YZIKOZGJLGPQKY-VANAEYDZSA-N 440.519 3.547 0 1 IHAF O=C(c1ccccc1)[C@@H]1C[C@@H]2[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O 169359862 ZTBMQQJACTZZDN-VQRLZTLASA-N 429.516 3.520 0 1 IHAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCOC1 169697221 ACAWRKNKSILJBW-NRSPTQNISA-N 428.573 3.696 0 1 IHAF C[C@H](NC(=O)C(F)F)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709590 XWVIYRBXDJYMFP-SUMWQHHRSA-N 441.425 3.826 0 1 IHAF CC(C)(C)c1ccc(-n2cccc([C@H](O)C(=O)Nc3ccc4c(N)nccc4c3)c2=O)cc1 207098269 YRFVZBOJIOTDGE-QFIPXVFZSA-N 442.519 3.938 0 1 IHAF CCN(C(=O)c1cc(F)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1 210438085 VENYONTWRDJMIS-AWEZNQCLSA-N 438.438 3.689 0 1 IHAF CC(C)=CCC/C(C)=C/C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O 222910511 HNEGIAHZLMYTNL-GAEBNKLVSA-N 446.540 3.618 0 1 IHAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2C)ccc1-c1noc(C)n1 299833005 MZFPTIXOXMZJMA-UHFFFAOYSA-N 445.483 3.634 0 1 IHAF O=S(=O)(CCc1nc2c(Cl)c(Br)cnc2[nH]1)c1ccc2c(c1)CCC2 586920778 QYLOVKFSSFMXOZ-UHFFFAOYSA-N 440.750 3.879 0 1 IHAF CCOC(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945520 HQUHRVXTTLGJLJ-UHFFFAOYSA-N 431.495 3.540 0 1 IHAF COc1cc2c3c(c1)O[C@@H](c1c(Br)cccc1N1CCN(C)CC1)[C@@H](C2)C3=O 587412137 HKSIKPZYBHFVRD-OYHNWAKOSA-N 443.341 3.698 0 1 IHAF COC(=O)C1CCN(c2nc(Cl)c([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)s2)CC1 587412229 IHUPAELHNDBCNL-HNNXBMFYSA-N 435.933 3.783 0 1 IHAF C[C@@]1(c2ccc(S(C)(=O)=O)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554510 DNWUJOQFQOMRGV-UGKGYDQZSA-N 428.437 3.812 0 1 IHAF CCOC(=O)[C@]1(c2c(O)[nH]c3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587586036 ATDHGPQNYHKRAG-CJFMBICVSA-N 445.427 3.999 0 1 IHAF O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)n1ncc2ccc(Cl)cc2c1=O 587653439 WIFPXFCATYXBLS-UHFFFAOYSA-N 427.851 3.986 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(N(CC(=O)O)N=O)cc2)N1 587752208 DCXYIHXWHPYDGL-NSPYISDASA-N 436.281 3.958 0 1 IHAF CCOC(=O)CC[C@H](C(=O)CC)[C@@]1(CC)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962708954 KFTMKEAEBJPLFL-LZJOCLMNSA-N 427.463 3.876 0 1 IHAF Nc1n[nH]c(NC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)[nH]nc3c2)n1 1772593382 HOAJLLNBOLNKHV-PKNBQFBNSA-N 437.467 3.825 0 1 IHAF Cc1cc(OC2CN([C@@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)ccc1Cl 1772611097 CREKVXXWFXNRSC-AWEZNQCLSA-N 443.935 3.669 0 1 IHAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1F)c1ncccc1-c1ncccn1 1772630017 YFSHMKRSYHMDMV-HOTGVXAUSA-N 446.408 3.855 0 1 IHAF CCOc1ccc(CNS(=O)(=O)c2cc(-c3cc(C)no3)ccc2OC)cc1OC 9268629 CMKFLIXLGRNXIH-UHFFFAOYSA-N 432.498 3.544 0 3 IHAF COc1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(Br)c1OCc1ccc(F)cc1 2472482 KCRARGMEDRLYKU-WMLDXEAASA-N 442.306 3.964 0 1 IHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(F)cc1Cl 4043501 HEVFSAXKFSPSSB-FPOVZHCZSA-N 433.911 3.790 0 1 IHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cccc3ccccc23)C1 4051763 DOYYQVYXABUFLP-PBXXJUDPSA-N 427.504 3.669 0 1 IHAF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 4296463 SYCSNQNWVVSFFU-TZIWHRDSSA-N 432.904 3.602 0 1 IHAF O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CC=C(c2ccccc2)CC1 9831215 RQGTXZAVGAYPCJ-QFIPXVFZSA-N 447.560 3.704 0 1 IHAF O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2 13760429 RPBVWEILTAVEHF-UHFFFAOYSA-N 449.624 3.987 0 1 IHAF Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1 13779048 HIKMLZGDNIUJMD-AZGAKELHSA-N 441.575 3.762 0 1 IHAF O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CC(=O)N3[C@H](c4cccnc4)SC[C@@H]23)c1 26654311 LQQDSMJCYIHUKL-CZSZKKDXSA-N 443.528 3.914 0 1 IHAF C/C(=C\CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C 28644560 CMIUBJTVLMVMSY-ARXHBIMOSA-N 446.628 3.688 0 1 IHAF CC(=O)Nc1ccc(N2CC=C([C@H]3C[C@@H](C(=O)O)Nc4cc(Cl)ccc43)C2=O)cc1 34046861 SCNUXIXFSVZMIF-ICSRJNTNSA-N 425.872 3.624 0 1 IHAF COc1cc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc(OC)c1 40631310 BTHPCRJYOIKZFS-UHFFFAOYSA-N 438.528 3.531 0 1 IHAF CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)cccc2O1 45245622 RWGFKKGYHOTXRZ-UHFFFAOYSA-N 434.584 3.896 0 1 IHAF CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc12 53312313 UNLGWYRVPNGNSX-UHFFFAOYSA-N 427.482 3.717 0 1 IHAF COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(OC)c(Cl)c(O)c1C(=O)O 71404474 OSLMYGFRWQAPEX-UHFFFAOYSA-N 433.196 3.699 0 1 IHAF biogenic CC(C)[C@@H](NC(=O)c1cnn(C(C)(C)C)c1C(F)(F)F)C(=O)c1ccc2nonc2c1 84713800 QZOIMDCJCAKBGQ-OAHLLOKOSA-N 437.422 3.830 0 1 IHAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@H]2C1 95797521 LSELXQAPRLUSPO-VDKIKQQVSA-N 445.494 3.696 0 1 IHAF COc1cccc(S(=O)(=O)N2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccccc3C)cc2)c1 100106458 MBOFZOKZGNBPGS-QEIWAGNOSA-N 434.561 3.799 0 1 IHAF O=S(=O)(c1cccc(Cl)c1)N1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccnc2)cc1 100109117 YPBYDKGRSWHICO-ZBYYUNFXSA-N 425.941 3.531 0 1 IHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(C)(=O)=O)(C3)C2 101102520 RSHUECPBXOMFTQ-SQBRUUDASA-N 425.978 3.606 0 1 IHAF Oc1ccc2c(c1)[C@]13CCN(C[C@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103257218 GEZCLAKVGCBGTG-ZTHQAGOMSA-N 442.559 3.518 0 1 IHAF Cc1ccc(N2CCc3ncnc(N[C@@H](CCO)c4ccc(C(F)(F)F)nc4)c3C2)nc1 114998328 JYXGOVPRQNIYKV-KRWDZBQOSA-N 444.461 3.692 0 1 IHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1C[C@H]2CC[C@@H](C2)C1 169699400 POIDEUIQVZGCJM-RYUDHWBXSA-N 444.511 3.893 0 1 IHAF Cc1cc(C(C)C)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707672 JQOIWOHUWULDHS-UHFFFAOYSA-N 445.527 3.905 0 1 IHAF CC(C)C[C@@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1cccnn1 207739270 JNWQBXIJVLIUBQ-GOSISDBHSA-N 431.487 3.633 0 1 IHAF CCOc1ccccc1C1=NO[C@H](c2c(F)cccc2Cl)[C@H]1C(=O)NC[C@H](O)CC 299877925 ICHGKGRHXBAENI-YIILKADPSA-N 434.895 3.857 0 1 IHAF COc1cc(Br)c([C@H](N)c2nc3ccnc(Br)c3[nH]2)cc1OC 586974001 AUVCBKKBXGFXFC-LBPRGKRZSA-N 442.111 3.548 0 1 IHAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Cl)nc(Cl)c2[nH]1 586999445 ADBGMAOLBFAYOE-UHFFFAOYSA-N 442.100 3.995 0 1 IHAF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cccc(C(N)=O)c3[nH]2)c1C 587166077 SDUYMNJHDDWIKO-UHFFFAOYSA-N 434.471 3.997 0 1 IHAF COc1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1F 587169679 HMMMPFYUUTXADR-FQEVSTJZSA-N 429.448 3.918 0 1 IHAF CCCc1c(O)ccc2c1O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)CC2=O 587477429 REICGVOXYUDAAM-BTYIYWSLSA-N 443.544 3.796 0 1 IHAF CC1=C(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)N2C=C(Cl)C=C[C@H]2N1 587658299 KMGGPRWJZGVZOQ-IBGZPJMESA-N 434.858 3.956 0 1 IHAF CN1C(=O)C2(CCN(Cc3ccnc(N4CCCCC4)n3)CC2)C[C@H]1Cc1ccccc1 618017055 XATIOSXCVAROEQ-HSZRJFAPSA-N 433.600 3.523 0 1 IHAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(CCN(CCc3ccccc3)C2)N1 962920556 NFMPTDMGETVNCC-BDYUSTAISA-N 444.531 3.927 0 1 IHAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772644973 RKYJNQALQSBOMC-SFHVURJKSA-N 429.524 3.551 0 1 IHAF CC1(C)CC2(CCC(OCc3nc(-c4ccc(S(C)(=O)=O)c(F)c4)no3)CC2)CO1 1857564969 MGOICHZXJCLOLH-UHFFFAOYSA-N 438.521 3.924 0 1 IHAF CC(C)CC(=O)Nc1cccc(CCCNC[C@@H](O)c2ccc(O)c3nc(O)ccc23)c1 1857579520 SXSJEYJXYSXISL-JOCHJYFZSA-N 437.540 3.886 0 1 IHAF c1cc(-c2ccc(CN3CCOCC3)cc2)cc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1 1857593456 TWOMCAKWIFCNNE-SANMLTNESA-N 429.568 3.711 0 1 IHAF CCCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1 95566893 AMZJIJUNMQDETJ-LJQANCHMSA-N 445.493 3.799 0 3 IHAF COc1ccccc1-c1noc2c1C(=O)N(Cc1cn(-c3ccc(Cl)cc3)nn1)CC2 95568226 QMMAMUBTZKJJNO-UHFFFAOYSA-N 435.871 3.783 0 3 IHAF CCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)c(N2CCNCC2)n1C 3942875 XNAGQXUOACDDKZ-UHFFFAOYSA-N 426.467 3.619 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)N[C@@H]1CCCCNC1=O 4274868 UMKKHSDQCZGTPJ-FCEUIQTBSA-N 429.561 3.884 0 1 IHAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccccc4Cl)CC3)c2cc1OC 13474813 STHRETZPJBYMSR-UHFFFAOYSA-N 443.960 3.819 0 1 IHAF CCN1CCC[C@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 20181166 RWUXXIGECWEONS-GFHXCNCHSA-N 439.556 3.906 0 1 IHAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](OC(=O)Nc4cccc5ccccc45)CO[C@H]32)cc1 25233766 CCXOYMRBSCHDKE-WSOYEBOPSA-N 447.535 3.779 0 1 IHAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 26576792 FGWXXWXEHXDODE-SFHVURJKSA-N 432.467 3.643 0 1 IHAF C[C@H](C(=O)OCCOC(=O)[C@@H](N)Cc1ccccc1)c1cccc(C(=O)c2ccccc2)c1 29135009 VAMUSJBJPLVWTO-CYFREDJKSA-N 445.515 3.678 0 1 IHAF c1cc(COc2ccc(C3=NCCN3)cc2)ccc1COc1ccc(C2=NCCN2)cc1 38397028 CNVVHCGYQNGXGU-UHFFFAOYSA-N 426.520 3.544 0 1 IHAF O=c1c(NCc2ccoc2)c2n(c(=O)n1CC1CCCCC1)C[C@H](Cc1ccccc1)N2 82224123 XROFDMLMRHPDLN-NRFANRHFSA-N 434.540 3.832 0 1 IHAF O=C(Nc1ccccc1Cl)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)c1cccnc1 95894384 QKXASKDRYKSNBV-FSSWDIPSSA-N 448.910 3.756 0 1 IHAF COC[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1 114343981 CXSMTMCUUMPVML-NRFANRHFSA-N 441.491 3.781 0 1 IHAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CNC(C)C)no1 118702397 VVNCYDUHFFPIAY-UHFFFAOYSA-N 428.489 3.779 0 1 IHAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2)n2c1COCC2)c1ccc(F)cc1Cl 146066430 NWSWFTYYABHSRX-GOSISDBHSA-N 433.911 3.928 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@]1(c2ccncn2)CCCN(C)C1 169335875 LIMSETBHVSVTFD-LJQANCHMSA-N 440.491 3.577 0 1 IHAF CCOC(=O)[C@H](CCc1ccccc1)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 169726730 QLVPIBHXPCSQDU-JFHUYLGKSA-N 447.597 3.917 0 1 IHAF CCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)SC[C@@H](NC(C)=O)C(=O)O 299854212 WATGOSHZDGAQHA-RBUKOAKNSA-N 439.574 3.564 0 1 IHAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc3c(cc2[nH]1)OCCO3 586934664 CPBYZQNRDPBFSV-HNNXBMFYSA-N 447.582 3.724 0 1 IHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(C(F)(F)F)cnc4[nH]3)cccc12 586941218 GOUNVUXZWKIQHB-UHFFFAOYSA-N 449.458 3.674 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(OCCO)cc2)(C(C)(C)O)N1 587794732 GNNSEJWRQPCLLL-ASSNKEHSSA-N 438.337 3.508 0 1 IHAF COC(=O)[C@H](C)C[C@H](C(C)=O)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962960540 VFEJUKNQOGBCMC-CFCCAZDESA-N 441.490 3.976 0 1 IHAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cc[nH]n1 963000392 WNDYMIPNXQWDNG-HSZRJFAPSA-N 439.899 3.827 0 1 IHAF Cc1cc(-c2nc3ccc([C@H]4CN(C)CCO4)cc3n2[C@@H](C)c2ccccc2)nn(C)c1=O 1772592251 LCOINVLFQBBQFI-MHECFPHRSA-N 443.551 3.718 0 1 IHAF CCCNc1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)C(=O)N[C@@H]4C[C@H]4C)cc3)C2)c1F 1772612667 AYIWQOZNWIPVCM-WOUAJJJCSA-N 441.551 3.723 0 1 IHAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN=c1c2c([nH]c3ccccc13)CCCC2 1857540295 QEILUNIAOIINON-QFIPXVFZSA-N 441.579 3.505 0 1 IHAF COc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)ccc1C=O 1857591651 OUWDDENIOIMPMT-UHFFFAOYSA-N 447.491 3.844 0 1 IHAF O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1 1857639055 JSFGGWBJZGWYEV-HXUWFJFHSA-N 435.867 3.639 0 1 IHAF CCOC(=O)C1CCN(C(=O)c2sc3nc(C)nc(N4CCC(C)CC4)c3c2C)CC1 753910 OYMJWZIPPQECFU-UHFFFAOYSA-N 444.601 3.960 0 3 IHAF C[C@@H]1Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O 36382395 CGBMDWMLEVPEOD-KRWDZBQOSA-N 448.958 3.804 0 3 IHAF O=C(Nc1ccc(F)cc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccccn2)c1=O 25416046 OAMDBMQJEDTQBH-SJORKVTESA-N 433.487 3.646 0 1 IHAF biogenic Cc1c(C)c2c(c(C)c1O)CC[C@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2 27429920 GHVMCVHCRDMSIU-IEBWSBKVSA-N 427.522 3.984 0 1 IHAF CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1Oc2cc4c(c(O)c2C(=O)[C@@]31O)C=CC(C)(C)O4 33832152 HMLFQVDHVQECID-DHLKQENFSA-N 434.444 3.942 0 1 IHAF biogenic Clc1ccc2cc(NCCCCNc3nc(Cl)nc(N4CCOCC4)n3)cnc2c1 45347991 HCMMCTSPTHVMGQ-UHFFFAOYSA-N 448.358 3.867 0 1 IHAF CC(C)(C)CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1 49035500 OTPAEAQVAUSARI-UHFFFAOYSA-N 439.541 3.909 0 1 IHAF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nc(Cc4ccccc4)n[nH]3)cc2)S1 84670857 BKMKHTDJGMCFPY-ATVHPVEESA-N 438.534 3.891 0 1 IHAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(CC1CC1)CC31CN(Cc2ccc(F)cc2)C1 95867628 FXGRRILVHJOMQO-XMMPIXPASA-N 449.570 3.839 0 1 IHAF Cn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 96907458 JKZAHWOFWBFJNL-SFHVURJKSA-N 442.479 3.569 0 1 IHAF CCC(=O)[C@@H](C)C(=O)[C@]1(C)Cc2ccc(OC)c3c2N(C1=O)c1cccc(C(=O)O)c1N3 102016818 DZJVZDFFAGPUDR-YYUOZPCZSA-N 436.464 3.862 0 1 IHAF Cc1csc([C@](C)(O)c2nnc(Nc3nccc(Cc4c(F)cccc4F)n3)s2)n1 103283806 DPHUWWUEQQHWPC-IBGZPJMESA-N 446.508 3.961 0 1 IHAF CC[C@H](C)N1CN(c2ccccc2)C2(CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O 105518109 DTTVXMWPIYNNBR-UNMCSNQZSA-N 435.568 3.766 0 1 IHAF Cc1ccc(CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)c(C)c1 168444829 NHFFFUVLSMLVHA-ZFFYZDHPSA-N 449.639 3.740 0 1 IHAF CCCOc1ccc([C@H]2[C@H](C(=O)c3ccc(C)o3)C(=O)C(=O)N2CCCn2ccnc2)cc1 169687317 YQUBVOZUPDHUIH-YADHBBJMSA-N 449.507 3.615 0 1 IHAF COc1c(Cl)c(C)cc(O)c1C(=O)c1cccc(O/C=C/[C@@H](C)C(=O)O)c1C(=O)O 238788449 YQNKIXXARYJTMX-QROSGCPLSA-N 434.828 3.905 0 1 IHAF COc1ccccc1N1CCN(CCCCc2cn(-c3ccc4[nH]ccc4c3)nn2)CC1 473106873 YNWOBTVVUPPFAD-UHFFFAOYSA-N 430.556 3.902 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12C(=O)Nc1cccc(Br)c12 587538815 BVFZVBOFWDEOMB-UWJYYQICSA-N 438.233 3.964 0 1 IHAF CCOC(=O)[C@@]1(c2ccc3c(c2)OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608094 JNNANOYGTNTUKB-BWKNWUBXSA-N 448.427 3.584 0 1 IHAF COC(=O)Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CNC(=O)OC(C)(C)C 587623093 KNMYGTDECZMWTR-UHFFFAOYSA-N 437.294 3.547 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](C2=C(c3ccccc3)N=C3N=CNN3C2)N1 587793202 KHAXHUXFGFLYNE-MPBGBICISA-N 440.320 3.793 0 1 IHAF COc1ccc([C@H]2CSc3nnc(-c4cc(-c5ccccc5)[nH]n4)n3N2C(C)=O)cc1 653822671 OPFCDJGPHLBHPQ-HXUWFJFHSA-N 432.509 3.675 0 1 IHAF O=C(O)CC[C@]1(c2c(F)cccc2F)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961846 HMQBGZOGMVMBDR-DJJJIMSYSA-N 431.769 3.604 0 1 IHAF CC(C)OC1CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1 1772607926 SHCJWPROCIFQNA-UHFFFAOYSA-N 434.544 3.973 0 1 IHAF CN1Cc2c(C3=CCN(S(C)(=O)=O)CC3)[nH]c3nccc(c23)-c2cc(F)c(F)cc21 1772617973 SFOFYNUMVBQVIQ-UHFFFAOYSA-N 430.480 3.507 0 1 IHAF O=c1cc(C[C@@H](O)CCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1 1857540667 MELNHVXWRBLZRI-NRFANRHFSA-N 447.510 3.596 0 1 IHAF O=C(NCc1ccc(CNS(=O)(=O)c2cccc3ccccc23)cc1)c1cccnc1 1857566409 NOKLFPLZLNJDMY-UHFFFAOYSA-N 431.517 3.643 0 1 IHAF CN1CCc2cc(Nc3ncc(C4CC4)c(=NCCCNC(=N)C4CCC4)[nH]3)ccc2C1 1857752407 LMPCYUMUDIOPBH-UHFFFAOYSA-N 433.604 3.676 0 1 IHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)(C)[C@H]2[C@H]3C(=O)C[C@@H](C)[C@H]2[C@@]3(C)[C@H]1OC(=O)C(C)=CC 2356704939 NSNFAJGODRMRTH-PPAKVKPKSA-N 432.557 3.621 0 1 IHAF C[C@@H]1CCC(=O)O[C@@H]2C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)C(=O)CC[C@@]56C[C@]46C[C@@H](O)[C@]3(C)[C@@H]12 2356710815 VOQMBAJQSRMTML-FAZGUUHXSA-N 444.612 3.888 0 1 IHAF Cc1nnc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 6551356 SMZZGBHEOZRTPA-CYBMUJFWSA-N 440.616 3.531 0 3 IHAF CC[C@@H](C)c1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 13561164 YDAFNZGJRSJYNL-CAGSWTFKSA-N 448.412 3.546 0 1 IHAF COc1cccc2c1CC[C@@H]1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]21 13807846 ZDDVINUQFJEMFL-DNVCBOLYSA-N 447.560 3.575 0 1 IHAF CC[C@H](C)C(=O)c1c2c(c3oc(=O)cc([C@H](CC)OC(C)=O)c3c1O)C[C@@H](C(C)(C)O)O2 14616147 VBJCSMQHVABALD-UVBJJODRSA-N 446.496 3.816 0 1 IHAF biogenic O=C(Nc1cccc2c1O[C@@H](c1nnn[nH]1)CO2)c1ccc(OCCc2ccccc2)cc1 28008021 KEBUCTJWAGUREK-OAQYLSRUSA-N 443.463 3.586 0 1 IHAF CN(C)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccnc2ccccc12 52596217 OQGBSPTZJXEDOO-VGSWGCGISA-N 431.565 3.935 0 1 IHAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc(C(F)(F)F)cc4)n3)cc21 71341330 GVVFBBCDUKYDOI-UHFFFAOYSA-N 427.430 3.522 0 1 IHAF Cc1cccc(-c2nc(NCc3ccc(C(N)=O)cc3)sc2-c2ccc3ncnn3c2)n1 84738672 UNKRRNQGTJWRNM-UHFFFAOYSA-N 441.520 3.934 0 1 IHAF CN(C)CCCNCc1c(Br)cc(Br)c(O)c1Br 103269967 ZFINRDJUKSUETH-UHFFFAOYSA-N 444.993 3.721 0 1 IHAF O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2cccc(OC[C@@H](O)CO)c21 103292940 FDQOAYPVCNRLOI-INIZCTEOSA-N 427.403 3.564 0 1 IHAF Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12 117686610 FLNHSHVOGZEONH-UHFFFAOYSA-N 428.544 3.951 0 1 IHAF CN(c1ccc(C(=O)NCc2ccccc2)cc1F)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 149045437 PUNOHMZQRDFAEB-LJQANCHMSA-N 444.514 3.742 0 1 IHAF O=C(N[C@@H]1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1)[C@H]1CCOC1 166013646 XEGPHYHQGBJCTD-RBBKRZOGSA-N 432.524 3.718 0 1 IHAF O=C(OCC[18F])[C@H]1[C@@H](c2cccc(/C=C\I)c2)C[C@@H]2CC[C@H]1N2 169369960 MBCIBUXZJAIISR-RYDZTFNBSA-N 428.276 3.829 0 1 IHAF CN1C(N)=N[C@](C)(c2sc(-c3ccc(-c4ccccn4)cc3)cc2Cl)CS1(=O)=O 219600671 NIPOSYUAJPNAJZ-FQEVSTJZSA-N 446.985 3.936 0 1 IHAF c1cc(-c2nc3nc(N4CCC[C@@H](c5ncc6n5CCC6)C4)ccc3[nH]2)nc(C2CC2)n1 221404845 HYSQCOTYMHPUMU-MRXNPFEDSA-N 426.528 3.819 0 1 IHAF CC(=O)OC[C@H](OC(C)=O)[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C 238752951 CSEDYVUWKINDQS-UNMJPVARSA-N 438.561 3.876 0 1 IHAF CN1CCN(CCN2CC[C@]3(N(C)C)C[C@@H](c4ccccc4)[C@@H]2[C@@H](c2ccccc2)C3)CC1 254127823 BUVBJYNPGBWJPU-QPDVFSJASA-N 446.683 3.970 0 1 IHAF Oc1ncnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12 263621056 SQDIBEJSOSAPGF-UHFFFAOYSA-N 434.931 3.992 0 1 IHAF in-vitro Cc1cccc(NC[C@@H]2C(=O)[C@@]34[C@@H](CC[C@@H]2[C@H]3O)[C@]2(C)CCC(=O)C(C)(C)[C@H]2C[C@H]4O)c1 299833832 ZSUFUCAYJBHOKO-JMPLJPSLSA-N 439.596 3.756 0 1 IHAF COc1ccccc1[C@H]1[C@@H]2CCc3ccccc3C2=NN1c1ccc(S(N)(=O)=O)cc1 299866823 PMHCILARXUGZFZ-QPPBQGQZSA-N 433.533 3.871 0 1 IHAF CC1=C(C(N)=O)[C@@H](c2ccc(OC(C)C)cc2)N2NC(SCc3ccccc3)=NC2=N1 473136646 TYRANVHZSNAKAO-HXUWFJFHSA-N 435.553 3.753 0 1 IHAF CC(=O)OC[C@]1(C)CCC[C@]23CO[C@@H]4C[C@H]5[C@H](C)C(=O)[C@@]6([C@H](C[C@@H]21)OC(C)(C)O[C@@H]56)[C@H]43 504780738 NVXQUVWEFNMDFY-RMMUUYAXSA-N 432.557 3.506 0 1 IHAF biogenic O=C1CCc2cc3nc(CCC[S@](=O)c4ccc(Br)cc4)[nH]c3cc2N1 586958105 CPPFVZQLHDBZOC-SANMLTNESA-N 432.343 3.951 0 1 IHAF Ic1ccc(I)c(-c2nc3cnccc3[nH]2)c1 587178961 PECMFBKVLVYMDY-UHFFFAOYSA-N 447.017 3.834 0 1 IHAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(N)c(N)cc2[nH]1 587219429 OMFHYWPTABYWLO-QGZVFWFLSA-N 439.516 3.817 0 1 IHAF CN(C)C(=O)c1ccc2nc([C@]3(NC(=O)OC(C)(C)C)[C@H]4CCCO[C@@H]4C3(C)C)[nH]c2c1 587238565 DHPCZNHHBHRAPZ-VRXSFPRUSA-N 442.560 3.820 0 1 IHAF CN1CCN(c2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)ccc2F)CC1 587556873 KRJZSMDQSCJXAT-WIOPSUGQSA-N 434.467 3.986 0 1 IHAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12CCS(=O)(=O)c1c(F)cccc12 587572511 VQIAOAOQWAQVOY-XMSQKQJNSA-N 426.421 3.566 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cn(CC(N)=O)c3ccccc23)N1 587753141 AAUVLPDMAHSISA-XUSGNXJCSA-N 430.321 3.826 0 1 IHAF CCN1C(=O)[C@H](C(C)=O)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc21 587767794 JQAJLPIPRAZBST-UOCGYEETSA-N 445.332 3.938 0 1 IHAF COc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)O 587789024 ARZYZZCVZHFYJN-YBTHPKLGSA-N 438.293 3.858 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Cl)c(S(N)(=O)=O)c2)N1 587842679 WJFJCKJYZMMZHC-ZKANADHPSA-N 433.730 3.513 0 1 IHAF CCOC(=O)[C@@H]1C[C@@H](C)CC[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962921559 OKONDJHAUSOZQD-ZTPXZGBASA-N 439.508 3.978 0 1 IHAF CCOC(=O)[C@H](CCOC)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962957271 MPEBTFGLFIWBJH-FXAWDEMLSA-N 429.479 3.788 0 1 IHAF C[C@]1(CC(=O)N[C@H]2CCc3ccccc32)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962995833 PCZNQFIZWGTPAM-GSHUGGBRSA-N 434.870 3.626 0 1 IHAF CC[C@@]1(C(=O)OC)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963928913 QHWWOPHAHVPBPW-NRFANRHFSA-N 429.908 3.607 0 1 IHAF CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2 1772640424 AGVMOISFBMDLSM-UHFFFAOYSA-N 425.506 3.963 0 1 IHAF O=C(O)CN1Cc2ccccc2[C@@H]2OC(c3ccccc3)=N[C@]2(Cc2ccccc2)C1=O 1857560786 YIERIBZRYHXYTR-OZXSUGGESA-N 426.472 3.613 0 1 IHAF C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2cccnc2C(F)(F)F)C1=O 1857588934 JHFOVHVTTIYFHX-QGZVFWFLSA-N 433.474 3.929 0 1 IHAF Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2ccsc2n1 1857746879 KWNFNWBARLVGRB-UHFFFAOYSA-N 449.540 3.551 0 1 IHAF CC(=O)N1CCc2cc(NC(=O)[C@@]3(C)CCN3Cc3ccccc3OC(F)F)ccc21 61905560 BSMRDINDLCDVAA-HSZRJFAPSA-N 429.467 3.800 0 3 IHAF COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(Br)ccc1OC 4050062 AQQHGUHDECLSRV-UYAOXDASSA-N 447.329 3.702 0 1 IHAF CCCCCCC1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NC[C@H](O)CC 4212328 NYGVUNHYFIRBIE-XPGWFJOJSA-N 436.549 3.613 0 1 IHAF CCCCCCC1=NO[C@@H](c2cccc(OCC)c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216330 TYKZCJBXBGLFBJ-PMOQBDJRSA-N 429.561 3.836 0 1 IHAF CN(CCc1ccccc1)C(=O)CN1C=C(C(=O)O)[C@H]2C1=CC=C[C@@H]2OCc1ccccc1 27209638 LPHFPMHARZGRJZ-AHWVRZQESA-N 444.531 3.627 0 1 IHAF O=C1Nc2cccnc2N(C(=O)CN2CCCC[C@@H]2CN2CCCCC2)c2ccccc21 29416670 CYFPJXMZQJRQQU-LJQANCHMSA-N 433.556 3.652 0 1 IHAF CCn1cc(-c2nc3ccc(Cl)cc3[nH]2)c(=O)c2cc(F)c(N3CCNCC3)cc21 43123138 UHNHYTLSWBFNEE-UHFFFAOYSA-N 425.895 3.767 0 1 IHAF CCN(CC)C(=O)c1c(N2CCN(Cc3ccccc3)CC2)c2cccnc2n2ccnc12 45255252 KGMCRUXMYDSNDK-UHFFFAOYSA-N 442.567 3.687 0 1 IHAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 95866062 MDCOJHIZRWUMFX-JBRSBNLGSA-N 445.494 3.696 0 1 IHAF COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccncc2)[C@@H](CO)N3C)cc1 95878219 WGQKJQOHGJDIFW-GPUOULLFSA-N 429.520 3.771 0 1 IHAF CN(C)C(=O)c1cccc(-c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)c1 96168807 KIJRVJQLPCGZDK-UHFFFAOYSA-N 425.492 3.661 0 1 IHAF O=C(Nc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1 117611669 OETJRQWLHMSDMD-OAHLLOKOSA-N 447.942 3.713 0 1 IHAF CC(C)N1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1 144219420 RXXKXSAFBDAOOM-UHFFFAOYSA-N 441.539 3.930 0 1 IHAF COc1cc([C@H]2Oc3cc([C@H]4CC(=O)c5ccccc5O4)ccc3O[C@@H]2CO)ccc1O 169356435 JSHOVYZEPZPJOC-NQHRYMMQSA-N 434.444 3.981 0 1 IHAF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)C(OC)(OC)C[C@]4(C)[C@H]3CC[C@]12C 169358441 VIEAYNHJEKMQJK-PAPZRDAFSA-N 448.648 3.933 0 1 IHAF COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C(C)=Nc2ccnn2[C@H]1c1ccc(Cl)c(Cl)c1 169722932 HPNTXHJNERVCKB-SZMVWBNQSA-N 435.311 3.666 0 1 IHAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)c1Cl 587065203 MGCRCRQWUYMFCX-UHFFFAOYSA-N 447.904 3.815 0 1 IHAF O=C(O)CCN1N=C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587585091 BAQIXDVOTHXPIQ-QPPBQGQZSA-N 430.416 3.530 0 1 IHAF Cc1c([C@@]2(CC(=O)C(F)(F)F)N[C@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587704233 IANMDSOLFWVRRS-VVVCHXIZSA-N 448.258 3.929 0 1 IHAF COC(=O)[C@@]1(CC(=O)c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21 587726507 JLQGWTWUQQVXLJ-GIPWTMENSA-N 438.268 3.903 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587737144 YITKXUVMOOPMPA-SBKAZYGRSA-N 435.268 3.923 0 1 IHAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1CCCc1ccc(Cl)c(Cl)c1 587943000 HEGUFHQRSSHHSQ-UHFFFAOYSA-N 430.284 3.699 0 1 IHAF CCOc1c(OC)cc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962632437 GNFOPHGYZYNOAU-PXDATVDWSA-N 436.508 3.839 0 1 IHAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cnccc21 1772605329 UEXYLQPMBYMXCX-UHFFFAOYSA-N 428.496 3.956 0 1 IHAF Cc1c(C(=O)N2CCOCC2)sc2[nH]cnc(=Nc3ccc(F)cc3OC(C)C)c12 1857556718 LSJBKYGDTSSRJW-UHFFFAOYSA-N 430.505 3.564 0 1 IHAF Cc1cccc(C)c1-c1cc(S(C)(=O)=O)cc(S(=O)(=O)c2ccc(CN)s2)c1 1857607703 GVIJVUDFXPYMNR-UHFFFAOYSA-N 435.592 3.727 0 1 IHAF COc1ccc(Br)cc1[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1 1857628812 BAIBXWDSBWCTRL-GFCCVEGCSA-N 427.320 3.515 0 1 IHAF COc1cc(OC)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1 1857647319 SRGPWBUXBAUYDE-UHFFFAOYSA-N 447.499 3.744 0 1 IHAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](CC(F)(F)F)C2 1857770449 GMUNDMUBHVAUNR-CYBMUJFWSA-N 441.402 3.687 0 1 IHAF C[C@H](O)C[C@H](O)C[C@@H]1CCCCCCCCCCCCC[C@H](O)[C@H](O)C=CC(=O)O1 2356857418 SIIUNTXVEYCHPJ-XZCBWCRCSA-N 428.610 3.783 0 1 IHAF CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5C[C@@H]4C)cc3)c(=O)c2=O)CC1 20414767 WYMPABLYCVRFJV-SFHVURJKSA-N 443.547 3.722 0 3 IHAF O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[C@@H](NC[C@H]1CCCO1)CC1(CCCCC1)O2 777165 GYTFMODRJZETBR-URVUXULASA-N 428.573 3.891 0 1 IHAF COC(=O)c1csc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Br)n1 1634790 CLXNTSZJLOGFNQ-UHFFFAOYSA-N 448.364 3.883 0 1 IHAF CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCCN1CC(=O)c1cccc(OC)c1)C(=O)OC(C)(C)C 13729622 KLFCITQQWINCGX-XJABCFGWSA-N 446.588 3.605 0 1 IHAF CN(Cc1c(C(=O)N2CCCCCCC2)nc2sccn12)C[C@H](O)c1ccccc1 19951988 QFJARXDGFJLQBT-FQEVSTJZSA-N 426.586 3.968 0 1 IHAF O=C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1Cc2ccccc2C[C@H]1CO 34886716 KGHWOLPEOQXVOR-INIZCTEOSA-N 433.348 3.558 0 1 IHAF O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)[C@@H]1CCCCO1 43067015 AGDFYYUNWFVFFS-NRFANRHFSA-N 427.932 3.810 0 1 IHAF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccccc3C)n2)C1 82069359 FYSGXQLLMOKXGR-IBGZPJMESA-N 427.545 3.825 0 1 IHAF COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1 84669943 SMJCNDZHMUKNNK-HNNXBMFYSA-N 447.520 3.826 0 1 IHAF O=C(N/C(=C\C=C\c1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 101956330 DLUJQPACKBLSCO-FJASIERCSA-N 441.325 3.635 0 1 IHAF COc1ccc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc1 169352341 SEISPUQWDXGNFZ-UHFFFAOYSA-N 432.459 3.543 0 1 IHAF Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1 225989871 NNUKCIPJCGVOKK-LLVKDONJSA-N 436.825 3.797 0 1 IHAF C/C=C(/C)C(=O)O[C@@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C/C)[C@@]2(C)[C@H](O)C[C@](O)(C(C)C)[C@@H]12 238785255 AINRTNFDFBTYDD-ZQXNHEOSSA-N 434.573 3.867 0 1 IHAF CC(=O)N[C@H](Cc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)cc1 586985294 MTBOFPJEZJBLTO-LLVKDONJSA-N 428.212 3.506 0 1 IHAF COc1nccc2nc(C3(OCC(F)(F)F)CCN(C(=O)OC(C)(C)C)CC3)[nH]c12 587091148 GZPUSCPMSPUMRK-UHFFFAOYSA-N 430.427 3.772 0 1 IHAF CCOC(=O)C[C@@]1(CN2CCCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587345581 QCFWVWGSAHCWAL-UPVQGACJSA-N 427.472 3.678 0 1 IHAF Cc1cc(N)c2c(c1)C(=O)C[C@](CN1CCC(N(C)C)CC1)(c1c[nH]c3ccccc13)O2 587397347 ZWSJSGZDEMPVOP-SANMLTNESA-N 432.568 3.945 0 1 IHAF Cc1nn(C)cc1-c1cc(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)no1 587657012 PWBLSTZZJKFMPT-UHFFFAOYSA-N 447.401 3.727 0 1 IHAF CCOc1cc2c(cc1[C@@H]1N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc31)O[C@@H](C)C2 962633027 LSZLGGYNYXEPSN-PJFOTGOESA-N 437.414 3.996 0 1 IHAF O=C(NC[C@H](c1cnc(C(F)F)nc1)N1CCOCC1)c1cccc(Cl)c1Cl 1772583211 UTMZECMDVAECMT-CQSZACIVSA-N 431.270 3.524 0 1 IHAF CC(C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc2ccccc2c1 1772639360 MRTUDDYNAJKMNT-DEOSSOPVSA-N 447.560 3.961 0 1 IHAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1C[C@@H](F)C[C@H]1CO 1772641322 QPPRPXMHZCGEDA-GJZGRUSLSA-N 435.377 3.986 0 1 IHAF C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CC[C@@H]3C(=C[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@]1(C)O)[C@@H]2C 2356332987 LJSWNKCFSXCFOR-FTZOERNJSA-N 427.629 3.973 0 1 IHAF CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4ccc(C)cc4)cc3N)cc2c1C 8654521 WCTMAIIAGXTEOQ-UHFFFAOYSA-N 439.493 3.909 0 3 IHAF aggregator CN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1 600534 JQGRMZUVGWRDIV-UHFFFAOYSA-N 438.531 3.967 0 1 IHAF CCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2109709 AYNSWOBUPFONJJ-RUZDIDTESA-N 446.507 3.556 0 1 IHAF biogenic CCCNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(C)c(C)c1 3670475 XUGGQRBCZCYUHT-HXUWFJFHSA-N 432.318 3.789 0 1 IHAF CCN1c2ncc(CCc3ccnc(C(=O)O)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 13780561 CBXJOSHGKNHPAD-UHFFFAOYSA-N 437.887 3.756 0 1 IHAF COc1ccc(CCN2C(=O)[C@H]3Cc4c([nH]c5ccccc45)C(C)(C)N3C2=O)cc1OC 16031012 IZMSTUUJTMUYMQ-LJQANCHMSA-N 433.508 3.852 0 1 IHAF biogenic C[C@H](CCc1ccc2c(c1)OCO2)NC[C@@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 26982128 HPHCNCWHKYFUKD-IIBYNOLFSA-N 442.556 3.541 0 1 IHAF COc1c(C)cnc(CN2c3nc(N)nc(Cl)c3N(C(C)C)C(=O)[C@@H]2C(C)C)c1C 43075466 LYYQGCXQXCMMIB-HNNXBMFYSA-N 432.956 3.519 0 1 IHAF CN(C)CCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 49792374 DOVACETXYXXOTL-SFHVURJKSA-N 447.564 3.697 0 1 IHAF Cc1nnc(-c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)o1 71317419 PNGJAGRIINVGJG-OAHLLOKOSA-N 437.387 3.638 0 1 IHAF O=C(N1CCC(O)CC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1 73277469 WGJLVCCJTQYQES-LJQANCHMSA-N 436.339 3.755 0 1 IHAF CCCCOCCCNC(=O)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(C)C 82082215 MQOOGWRKCNMEFE-IBGZPJMESA-N 432.590 3.964 0 1 IHAF COCCn1c(-c2ccc(C(=O)OC)cc2)nc2c(NCc3ccc(C)cc3)ncnc21 82179167 NSRAZXISYHGHRY-UHFFFAOYSA-N 431.496 3.847 0 1 IHAF CC(C)NC(=O)N1[C@@H](CO)[C@@H]2c3ccccc3N(C(=O)Nc3ccc(Cl)cc3)C[C@@H]21 95893825 IXQGSULPPDHCMH-SLFFLAALSA-N 428.920 3.639 0 1 IHAF COc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1 101075093 UKBBZJKUTHAHCL-JBYIUTFZSA-N 428.554 3.504 0 1 IHAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C3(CCCC3)C2=O)cn1 115731358 SELUUJKOJUOMAL-UHFFFAOYSA-N 435.484 3.523 0 1 IHAF O=C1[C@H](O)C[C@@H](c2c(F)cccc2OCCF)N1Cc1ccc(OC(F)(F)F)cc1 167137717 VEHNMCVGXNGLNC-JKSUJKDBSA-N 431.357 3.907 0 1 IHAF CC[S@@](=N)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](C)C(C)(C)O)n2)cc1 169684953 BIOJVWLNPPOUGW-KPHLJTLVSA-N 442.383 3.980 0 1 IHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C 255273867 VSDHOXTXGGJBPB-HEAYOGDISA-N 444.612 3.864 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OCC(=O)N4CCCCC4)c(OC)c1)[C@@H](C2)C3=O 587445900 YYFUWKCFNOGXDK-AVRWGWEMSA-N 437.492 3.584 0 1 IHAF CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1 587515851 WGNZUADAQHJZAJ-LAUBAEHRSA-N 442.556 3.663 0 1 IHAF COC(=O)C[C@]1(C(F)(F)C(F)(F)F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547029 KVDKUUXSBNINHR-PBHICJAKSA-N 432.297 3.853 0 1 IHAF CCOC(=O)Cn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587551115 DGMASRGOFUDSNM-WIYYLYMNSA-N 442.855 3.817 0 1 IHAF O=C1Nc2ccccc2O[C@@H]1CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657910 GGJDUZFXVIOZBR-HXUWFJFHSA-N 447.397 3.772 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C(=O)O)=CN(C)c1cc(F)ccc12 587737141 YITKXUVMOOPMPA-FVINQWEUSA-N 435.268 3.923 0 1 IHAF CNC(=O)COc1c(C)cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587741743 IEZCXVZGVZPJJI-XCLFUZPHSA-N 435.337 3.953 0 1 IHAF CCOC(=O)/C(=C/N(C)C)[C@]1(C(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587754385 JMVSCVBGVPHKPL-ZBBHCTLUSA-N 427.358 3.982 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587774448 NTHQPTIKMIFEBP-FABXCBLPSA-N 429.330 3.799 0 1 IHAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccncc1)C3 1772622141 NGGYHCWJEWHWTC-SFHVURJKSA-N 432.549 3.557 0 1 IHAF O=C(NC(=CC=Cc1ccccc1)C(=O)N1CCOCC1)c1ccc(Br)cc1 1857621645 DLUJQPACKBLSCO-UHFFFAOYSA-N 441.325 3.635 0 1 IHAF CC=CC=Cc1cc(=O)c2c(o1)O[C@]1(C)CC[C@]3(O)C(C)(C)C(=O)CC[C@]3(CO)C1=C2 2356444497 XTZQCANTSHHQLQ-DSITVLBTSA-N 426.509 3.656 0 1 IHAF CCOC(=O)C1=CN(Cc2cccc(F)c2)S(=O)(=O)N[C@H]1c1ccc2ccccc2c1 61958918 OZLPRNGNHWYVRI-QFIPXVFZSA-N 440.496 3.817 0 3 IHAF CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 13737066 AGKVXTQIBHAKGE-LJQANCHMSA-N 428.573 3.810 0 1 IHAF Cc1noc(C)c1S(=O)(=O)N1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@@H](C)C3 13817405 MDUKOBRJTVYEIQ-AWEZNQCLSA-N 439.537 3.562 0 1 IHAF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@@H](CN)CC4)C(=O)NC2=O)c2ccccc21 13861112 KHZQIBLXYBPFAA-INIZCTEOSA-N 438.531 3.611 0 1 IHAF CCCCC(=O)OC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCCN)c(C)c(C)c2O1 26488557 IQMKMAOCOPOWPG-NBGIEHNGSA-N 448.604 3.791 0 1 IHAF O=P(O)(O)C(O)(Cc1ccc(-c2cccc(-c3ccccc3)c2)cc1)P(=O)(O)O 35049975 IOIMUNCNRCRRFO-UHFFFAOYSA-N 434.321 3.565 0 1 IHAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=CC=C3OCO[C@@H]3C2)n1 45317708 QNUIHSIMDHLYHT-HXUWFJFHSA-N 429.480 3.535 0 1 IHAF CS(=O)(=O)N1CCC(c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3N)n2)CC1 84653451 DTCALWLNGQSZKS-UHFFFAOYSA-N 430.961 3.914 0 1 IHAF O=C1NCc2c(Oc3ccc(Nc4ncnc5ccn(CCO)c45)cc3Cl)cccc21 84669886 LXVWRCNPCFIKGD-UHFFFAOYSA-N 435.871 3.856 0 1 IHAF COc1cccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1 100093816 SLWAORMBNMRUGG-TVKWBRQRSA-N 446.572 3.994 0 1 IHAF NS(=O)(=O)c1ccc2nc(-n3nc(C(F)(F)F)cc3-c3ccc(F)cc3)sc2c1 103173276 DVQWEVASXIISFF-UHFFFAOYSA-N 442.419 3.954 0 1 IHAF COc1ccc(OC)c(C(=O)NCCCCCCNC(=O)N2Cc3ccccc3C2)c1 166573613 MXBUAUIQDDNNGD-UHFFFAOYSA-N 425.529 3.719 0 1 IHAF CCOC(=O)C[C@@H]1c2cc(-c3cc(OC)cc(OC)c3)ccc2OC(=N)[C@@H]1C(=O)OCC 169722155 JOQCERMQTCWCRU-DENIHFKCSA-N 441.480 3.957 0 1 IHAF C[C@@H]1CN[C@H](C(F)(F)F)CN1Cc1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1 221599287 WEPMFGFQUDQCQI-ASSNKEHSSA-N 446.448 3.864 0 1 IHAF O=C(N[C@H]1CC[C@@H](C(=O)Nc2ccn(-c3ccccc3F)n2)CC1)c1cccc(Cl)n1 261127308 KLEYVDWXPKPAEX-GASCZTMLSA-N 441.894 3.987 0 1 IHAF CN(Cc1nc2ccc(F)c(Br)c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928954 MZIZIRCSYXXKAT-UHFFFAOYSA-N 432.702 3.939 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2c(Br)ccnc2[nH]1 586952136 GNMBPZHXCMMMCS-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(C(=O)O)c(C(=O)O)c1)[C@@H](C2)C3=O 587448275 CFWNYBBJQLBUOM-DFBJGRDBSA-N 430.412 3.783 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC(N)=O)c(Cl)c2)N1 587699252 WUWJVAZPCSUCGW-LZVRBXCZSA-N 427.701 3.729 0 1 IHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(N3C(=O)C=CC3=O)cc2)N1 587760526 KTKCFKVLMBBUAZ-GTJPDFRWSA-N 429.289 3.815 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccncc2)([C@@H]2CCCN(C)C2=O)N1 587769192 XZJFLZXRYXUKOX-NZCGUCNHSA-N 432.337 3.629 0 1 IHAF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc(F)cc1)c1ccccn1 653914435 WRYDGQPSHODEEV-QFIPXVFZSA-N 428.471 3.840 0 1 IHAF CC(C)N1C=C(C(=O)O)[C@@]2(N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c2ccccc21 962988091 FHYQRBYENRBENQ-AOMKIAJQSA-N 448.853 3.658 0 1 IHAF CNCCN(C)C(=O)CC1=C(C)/C(=C/c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21 1772615510 HLSIIPBSGJAXSO-MEVLLIQASA-N 426.557 3.959 0 1 IHAF CN1CC[C@@H](Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)C1 1857565382 PHWHRPFITUQXJP-GOSISDBHSA-N 438.576 3.989 0 1 IHAF C[C@@H]1CN[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)C1 2356475870 SSDNUGHQUZHHEE-LAUXFZIZSA-N 432.693 3.938 0 1 IHAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)c1cccc2ccccc12 61906508 GNEYHEMFGBAXHI-QFIPXVFZSA-N 442.924 3.603 0 3 IHAF COc1ccc(OCCNC(=O)C(C)(C)n2cc(-c3ccc(OC)c(OC)c3)cn2)cc1 205225244 PTWOOGKRQSOUIR-UHFFFAOYSA-N 439.512 3.506 0 3 IHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(F)cc2Cl)[C@@H]1C(=O)NC[C@@H](O)CC 4152393 OTDFFURVFZBUJL-ZKYUUJBMSA-N 434.895 3.857 0 1 IHAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N(C)c3cccc(C)c3)c21 9673101 HBIBRQVVBADIOS-UHFFFAOYSA-N 437.359 3.882 0 1 IHAF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(O)cc2)cc1 13761476 PICHQRVDTXJGHA-VWLOTQADSA-N 432.428 3.528 0 1 IHAF O=C(N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCCN2CCCC2)cc1)C(F)(F)F 26652763 PROUHBZGWQMIIU-NRFANRHFSA-N 434.458 3.903 0 1 IHAF CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)COCC)c3)nc2c2c1ncn2C 66258610 ATMHBIQVUIHWIU-ZDUSSCGKSA-N 438.557 3.891 0 1 IHAF COc1ccc(S(=O)(=O)N2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3ccccc3F)cc2)cc1 100107301 LRZIVWFFARYIJG-UBRQYEGLSA-N 438.524 3.630 0 1 IHAF CN(C)CCCN1C(=O)C(=O)[C@H](C(=O)c2cccs2)[C@@H]1c1ccc(Cl)c(Cl)c1 100286764 RUQGZGZHRIUFER-IRXDYDNUSA-N 439.364 3.958 0 1 IHAF COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@H]1COCC[C@H]1N[C@@H](C)C1CC1 118612481 PJYYSXKUKSGRLU-NILFDRSVSA-N 432.508 3.711 0 1 IHAF NS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)c(Cl)c1Cl 147757600 WGVDATSCZYCIBM-LIRRHRJNSA-N 427.353 3.781 0 1 IHAF COc1ccc(OC)c(CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 167867676 DGIKEUVECGBVQR-UHFFFAOYSA-N 447.535 3.828 0 1 IHAF O=C(Nc1nc(-c2ccccc2)cs1)c1ccncc1NS(=O)(=O)c1cccnc1 169305540 PKXGEMWOLLLERF-UHFFFAOYSA-N 437.506 3.653 0 1 IHAF CS(=O)(=O)Nc1ccc(Cl)cc1-c1cc2cc(Cl)ccc2n1S(C)(=O)=O 169321777 LGDSTZAYULGMBV-UHFFFAOYSA-N 433.338 3.794 0 1 IHAF O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COC(F)(F)F)c3)n(-c3ccccc3)n2)CN1 169707319 LXXKZEOPIFUGSF-INIZCTEOSA-N 444.413 3.650 0 1 IHAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccsc2)C1 299878143 ILHGBJPUZOUZGE-QWFCFKBJSA-N 441.553 3.966 0 1 IHAF O=C(O)c1cc2c(nc1O)CCC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587344612 HJFWNJNWJFEPCB-HYBUGGRVSA-N 435.407 3.921 0 1 IHAF COc1cc2c3c(c1)O[C@]1(c4c(O)cc(C)cc4C(=O)c4cc(OC)cc(O)c41)[C@@H](C2)C3=O 587440219 BGRZBOCMGWSTHR-QLXKLKPCSA-N 444.439 3.659 0 1 IHAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(Cn1cncn1)c1ccc(F)cc1F 587569143 PDMWBYGVLSAQHS-NZQKXSOJSA-N 435.386 3.819 0 1 IHAF COc1cc2c(cc1OC)[C@@](C)(c1cc(OC(C)=O)cc(OC(C)=O)c1)N(C)[C@@H](C)C2 962566854 JCTPKXKIRMVTPG-LFPIHBKWSA-N 427.497 3.694 0 1 IHAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(SC[C@H](O)CN)nc12 1857556430 VCYCKELPCQACED-QGZVFWFLSA-N 449.584 3.562 0 1 IHAF CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CC(=O)O)cc3)c(F)c2)ccn1 1857762771 UBDHXCXPUXNKFL-UHFFFAOYSA-N 438.415 3.644 0 1 IHAF CC1(C)C[C@@H]2[C@H](C=C3COC(=O)[C@]34C[C@@]24C)[C@@H]1OC(=O)NC(=O)C(Cl)(Cl)Cl 2356625245 FMQSLRCMVAPXEW-GQAJSNBISA-N 436.719 3.534 0 1 IHAF CC(C)[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O 2356652395 ZQNYDKADAGQIHK-NQWLKIEXSA-N 446.628 3.785 0 1 IHAF CC[C@@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1 102637652 WLVBJZNQSRUVTQ-RWOKTQHWSA-N 444.597 3.651 0 3 IHAF COc1ccccc1CNC(=O)[C@H]1C[C@@H]2Cn3c(nc4cc5ccccc5cc43)[C@@H]2N1C 12509984 ZMYBKJCIHLGAGK-ZFJSRUIDSA-N 426.520 3.890 0 1 IHAF COc1cc(CCC(=O)O)cc(OC)c1Oc1c(OC)cc(CCC(=O)O)cc1OC 14620420 CEEYMFHTQRYQIS-UHFFFAOYSA-N 434.441 3.548 0 1 IHAF biogenic Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 22446243 OIGIUWIAMJSRBS-UHFFFAOYSA-N 432.547 3.681 0 1 IHAF CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)cc1 26003083 OIOPWVBGXLODGI-UHFFFAOYSA-N 430.453 3.900 0 1 IHAF O=C1OCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26293128 QKJLOTFQPVMUTF-JTHBVZDNSA-N 427.495 3.611 0 1 IHAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2cccc(Cl)c2)CCO1 27707889 YHIIPTHFNURLSQ-MRXNPFEDSA-N 438.355 3.605 0 1 IHAF COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CCc1cc(C)sc1C)CC2 28088357 YUBHINDQGMNEMW-UHFFFAOYSA-N 430.614 3.874 0 1 IHAF COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cc(Cl)ccc1Cl 35879640 KOPGNEDCUQUWHX-QGZVFWFLSA-N 439.320 3.763 0 1 IHAF O=C(Nc1ccccc1F)Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1 40865521 HOPYTUITHBXQSC-UHFFFAOYSA-N 435.463 3.568 0 1 IHAF CN(C)CCNc1nc([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12 95591866 VZPVFOKTKMRVPA-FCHUYYIVSA-N 445.546 3.603 0 1 IHAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2cc(=O)cc(C)o2)cc1 103213062 JDDZXCLIYUGMMY-UHFFFAOYSA-N 437.492 3.976 0 1 IHAF CCS(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146466348 HSMZLNJTDAXBTL-UHFFFAOYSA-N 445.447 3.793 0 1 IHAF c1cc2c3cnc(Nc4cnc(NC5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1 169706662 PKEPVOBGFLWACD-UHFFFAOYSA-N 429.532 3.792 0 1 IHAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(OCC)cc2)c1 169707294 DJAQFDJSZFESMT-IBGZPJMESA-N 432.524 3.965 0 1 IHAF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]32CO)O[C@]12CC[C@@H](C)CO2 255261191 QMXUWDAZIDQJJL-HRLOAOGDSA-N 448.644 3.737 0 1 IHAF CCCCCOc1c(OC)ccc2cc(C(=O)N3CCC[C@@H](C(=O)OCC)C3)c(O)nc12 299860359 GNMMQKZXKBYOGD-QGZVFWFLSA-N 444.528 3.933 0 1 IHAF NS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)cc1 586929709 HKODHTRYXVEOGB-UHFFFAOYSA-N 448.264 3.777 0 1 IHAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2ccnc(Br)c2[nH]1 586954286 YOCQSCHFHQVLOE-UHFFFAOYSA-N 436.316 3.645 0 1 IHAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C(=N)N)cc3[nH]2)C[C@@H](C)O1 586968009 IRHWFLKUXJEOMI-ZIAGYGMSSA-N 447.568 3.696 0 1 IHAF N[C@H](N=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170467 DILJHHFKDYZHRZ-LJQANCHMSA-N 425.445 3.894 0 1 IHAF CCOC(=O)[C@@H]1CN(CC)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587349560 YVQHVAVOZRECTA-XZDHIHRUSA-N 427.472 3.534 0 1 IHAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN(C)C)c(Br)c1)[C@@H](C2)C3=O 587413382 NRKRYHRNUKCKTF-YCRPNKLZSA-N 432.314 3.887 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC(=O)C(F)(F)F)(c2ccn(C)n2)N1 587701389 CQDKVJCHKUXZPZ-ABKXIKBNSA-N 434.231 3.621 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)Nc1cc3c(cc12)OC(F)(F)O3 587723290 WOEOWWYMBRVSBZ-IWEMQMMOSA-N 441.203 3.640 0 1 IHAF C[C@H](N1C(=O)CCC1=O)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587755939 BVGNXIIUKKPVQG-QLEMLULZSA-N 445.332 3.904 0 1 IHAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587763667 LAGGWQMQJALEER-YBTHPKLGSA-N 436.325 3.613 0 1 IHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CN1CCN(Cc2ccc(C)cc2)CC1 587871984 GEGWBWWFRCGNDB-UHFFFAOYSA-N 436.531 3.854 0 1 IHAF O=C(C[C@@]1(C(=O)O)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1ccccc1 962642167 NUFGGHUBPKCJHP-KCWPFWIISA-N 426.516 3.986 0 1 IHAF CCOc1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)cc1I 962913223 BONWUYRZQOMIRL-SFHVURJKSA-N 425.314 3.782 0 1 IHAF O=C(O)c1cccc2c1CCN[C@]21C=C(CO)OC=C1OCc1cccc(C(F)(F)F)c1 963118296 BLBGIWZGSUSYLQ-JOCHJYFZSA-N 447.409 3.709 0 1 IHAF CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 1772624170 VYILDSBIIJENBI-WRWLIDTKSA-N 431.483 3.623 0 1 IHAF CC(C)COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2F)c(F)c1 1857550546 MZMCRVVZVTYJGK-NRFANRHFSA-N 427.451 3.826 0 1 IHAF C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1 61958571 PQYHOLBZJPLDEA-UHFFFAOYSA-N 429.528 3.840 0 3 IHAF Cc1cccc(N2CCN(C(=O)Cn3nc(C)c4sc5ccccc5c4c3=O)C[C@H]2C)c1 8587695 DWKAXKXWSAPRST-QGZVFWFLSA-N 446.576 3.965 0 1 IHAF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c2cc1OC 13474811 FSXLEMBSYPMQJH-UHFFFAOYSA-N 443.960 3.819 0 1 IHAF COc1ccc(COC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)cc1 13478447 CDUTZJLWRIZFJL-IBGZPJMESA-N 435.517 3.898 0 1 IHAF O=P(O)(O)C(O)(Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)P(=O)(O)O 29057095 TYDJIXNWTKNODO-UHFFFAOYSA-N 434.321 3.565 0 1 IHAF C/C=C\[C@@H](CC(=O)O)CN1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 31898171 NYLYHAJBSAZDTF-KDPPXRBMSA-N 429.460 3.802 0 1 IHAF C[C@H]1CC[C@@H]2C(=O)N(Cc3ccccc3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66148474 OXIXSNXQOJMFHN-ZIPUMODLSA-N 443.385 3.994 0 1 IHAF C[C@]1(c2ccc(Br)nc2)OC(=O)N(Nc2ccc(Br)cc2)C1=O 72106346 CLUWZXXHPUAMGE-OAHLLOKOSA-N 441.079 3.828 0 1 IHAF COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@H]1C2 85558181 XTSSAALSNSPVIH-OCFMFRIESA-N 428.525 3.904 0 1 IHAF COc1ccc2[nH]c([S@](=O)Cc3nc(OC)c4c5c(sc4n3)CCCC5)nc2c1 98085726 OXCDKRDHINXDTH-LJAQVGFWSA-N 428.539 3.771 0 1 IHAF COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(C)(C)O 118219723 VKDHBHRISIEVKC-UHFFFAOYSA-N 427.888 3.844 0 1 IHAF Cc1cccnc1-c1cc(N2CCN(c3ncc(Br)cn3)CC2)ncc1Cl 146829257 WWYGCCZDPROVMS-UHFFFAOYSA-N 445.752 3.985 0 1 IHAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n([C@@H]3C[C@H]4CC[C@@H]3C4)c2cn1 169706624 BURBSRHEPGFKHA-CSODHUTKSA-N 440.555 3.889 0 1 IHAF C/C=C/C=C/c1cc(=O)c2c(o1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@@]34CO[C@@H]2[C@@H]14 198604345 LEVFOQZSXJAMIP-IHPDWLGDSA-N 426.509 3.968 0 1 IHAF NS(=O)(=O)c1ccc2nc(COc3ccc4ccccc4c3Br)[nH]c2c1 587002596 XFYIACMTJAKBQG-UHFFFAOYSA-N 432.299 3.705 0 1 IHAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4c(C)c(Br)cnc4[nH]3)cc12 587039543 YQUCVHPCSWFESW-VIFPVBQESA-N 433.335 3.776 0 1 IHAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587106181 ITKHOKRCCZQFFW-KKSFZXQISA-N 443.455 3.712 0 1 IHAF COc1cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)ccc1OCC(=O)NC(C)C 587225754 VBIAQXXWFMYBOG-UHFFFAOYSA-N 443.813 3.556 0 1 IHAF C=CN1CC[C@H]([C@]2(CSC)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O 587368920 BITYWJAZXJYXQY-NOXFTYBFSA-N 427.497 3.984 0 1 IHAF COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517092 GSNDZNTUJYIVFO-GYCJOSAFSA-N 429.513 3.699 0 1 IHAF CC[C@@]1(c2c(C)nn(CCS(C)(=O)=O)c2C)CC(=O)c2ccc3c(c2O1)CCCC3 587531590 KFPCPXWRDJAIIN-QHCPKHFHSA-N 430.570 3.694 0 1 IHAF CCOC(=O)Cn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl 587551114 DGMASRGOFUDSNM-RXVVDRJESA-N 442.855 3.817 0 1 IHAF Cc1c([C@]2(CC(=O)C(F)F)N[C@@H](C)Cc3ccc(F)c(Br)c32)cnn1C 587720849 ODDZEKKULUTJKE-YYSFKGJASA-N 430.268 3.632 0 1 IHAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 587774420 NMNQNUJRGHSORN-OYHNWAKOSA-N 449.364 3.923 0 1 IHAF CS(=O)(=O)c1ccc([C@@H]2NCCc3cccc(-c4ccccc4)c32)c(N2CCOCC2)c1 962671428 SANHZAUZMBNPDP-SANMLTNESA-N 448.588 3.829 0 1 IHAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)C21N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694425 GZFVTVHNZHFTPJ-LPNRINTHSA-N 444.425 3.526 0 1 IHAF C[C@H](CO)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963010640 GNJYFVCTMIUKFE-JGPAKYNOSA-N 426.900 3.817 0 1 IHAF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](C(=O)O)(c2cc(F)ccc2F)N1 963183105 PTRKAMYLFAFJFH-YOEHRIQHSA-N 435.732 3.564 0 1 IHAF C[C@H](O)CNC(=O)c1c[nH]ccc1=Nc1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12 1857566240 VLGLBSKIKUXFJN-LBPRGKRZSA-N 439.878 3.694 0 1 IHAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)NC2 1857584838 BVFSJWKEHRQLOY-ZDUSSCGKSA-N 430.599 3.624 0 1 IHAF O=C(Nc1ccc(-n2cccc2)cc1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12 205232995 QWHQECLFODIYAB-UHFFFAOYSA-N 445.454 3.720 0 3 IHAF C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC=C2C(=O)NC1CCCC1 3964918 SGSJVROIJVTXMY-YOEKFXIASA-N 444.597 3.720 0 1 IHAF CCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccnc1SC 4533610 CJXXTPKIJIJWRG-QUCCMNQESA-N 427.570 3.520 0 1 IHAF O=C(Nc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1nnc(C(F)(F)F)s1 13879207 ZYOHRUPNVHUMDI-JDNZLRHBSA-N 449.414 3.512 0 1 IHAF CC(C)OC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)CNC(C)(C)C 25982970 VNLBAEAUVRLVPP-INIZCTEOSA-N 434.558 3.693 0 1 IHAF Cc1ccc(C)c(N2CCN(C[C@@H]3C(=O)O[C@@H]4CC5=CCC[C@H](C)[C@]5(C)[C@H](O)[C@H]43)CC2)c1 26772197 LSGWJALQGUMIRM-APHVZHPCSA-N 438.612 3.710 0 1 IHAF biogenic O=C(c1cccnc1)N1CCN(c2nccc(OCc3ccc(Cl)cc3Cl)n2)CC1 28566120 SHZZAYXDCOOUSA-UHFFFAOYSA-N 444.322 3.720 0 1 IHAF CNC(=O)OCc1c(COC(=O)NC)c(-c2ccc(OC)cc2)n2c1Cc1ccccc1-2 43076907 FHWSLEBLQJUACW-UHFFFAOYSA-N 435.480 3.769 0 1 IHAF in-vivo O=C(Nc1ccc(Cl)cc1)c1c2c(c3n1CCC3)c(=O)nc1n2C(=O)c2ccccc2-1 45245300 FITZIAMQDJAQRS-UHFFFAOYSA-N 430.851 3.719 0 1 IHAF CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3cc4ccc(C(=N)N)cc4o3)C(=O)O)cc2)C1 58543316 VWKPFIHYZFRMKQ-FPOVZHCZSA-N 434.496 3.578 0 1 IHAF COCCCNC(=O)[C@H](CCSC)Nc1nc(-c2cc(OC)ccc2OC)cs1 82197890 KMBOPQIHNIBBOX-INIZCTEOSA-N 439.603 3.514 0 1 IHAF COc1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@H](C)CN3)c1 82211174 GGFGIACSXMHQIS-QGZVFWFLSA-N 442.519 3.819 0 1 IHAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCCC6)nc5)n4)CCC3)cn2)cn1 96175517 MHJYWABAAFHALX-UHFFFAOYSA-N 440.511 3.636 0 1 IHAF C1=C\COCc2cc(ccc2N2CCNCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 96903237 AXXRIEDSBPYONW-UPHRSURJSA-N 443.551 3.900 0 1 IHAF Cc1ccc([C@@H]2CN(C(=O)c3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CCO2)cc1C 101031055 OOAIEIJHUZOJKO-HJOGWXRNSA-N 444.531 3.973 0 1 IHAF O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CC[C@@H](O)CC1 101642804 ADOTWAYEZMWJBX-NJDAHSKKSA-N 449.378 3.683 0 1 IHAF COc1cnc(NC(=O)C2CCN(c3cc(-c4ncccc4C)c(Cl)cn3)CC2)cn1 146865887 FSGGUYJSHRKIGF-UHFFFAOYSA-N 438.919 3.759 0 1 IHAF COc1cccc(C(=O)NC[C@@H](c2ccc(C(F)(F)F)nc2)N2CCOCC2)c1Cl 207613535 RWXKIUQQCQJQJU-HNNXBMFYSA-N 443.853 3.566 0 1 IHAF CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](CF)O[C@@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21 253791444 RYOLFVXMMUXDGW-XGUBFFRZSA-N 439.654 3.727 0 1 IHAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)cc1 586940245 XZVKJWYPLMWJQV-MRVPVSSYSA-N 433.843 3.769 0 1 IHAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cncc(Cl)c5[nH]4)nc3n2)cn1 587128004 FCPHRMIJEILDGI-UHFFFAOYSA-N 443.849 3.655 0 1 IHAF CC(C)(C)OC(=O)N[C@]1(c2nc3ccc([C@H](N)N=O)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238420 DDONFDKHCBPPNZ-PLKWALTGSA-N 429.521 3.842 0 1 IHAF CS(=O)(=O)C[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339826 ZWORSKRVUSATOH-FYYLOGMGSA-N 444.455 3.969 0 1 IHAF CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)OCC)CC2=O 587477315 QJRPCQVIHFRLCT-MZNJEOGPSA-N 447.528 3.869 0 1 IHAF CCOC(=O)C[C@]1(CN2C(=O)c3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587518044 ZCAWLIPNPUFFIL-SANMLTNESA-N 447.487 3.519 0 1 IHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(C)(=O)=O)(c2ccccc2F)N1 587728805 TUQGYROHGIOKFQ-ZMZPIMSZSA-N 430.314 3.550 0 1 IHAF C=CN1CC[C@H]([C@]2(c3ccncc3)N[C@H](C)Cc3cc(Br)c(F)cc32)C1=O 587768151 KTTMKBVYMZSRCU-QTPGKHNVSA-N 430.321 3.753 0 1 IHAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H]2CN(C(=O)OC(C)(C)C)CCO2)N1 587773049 IXNAMZFPDRMSDO-GOPGUHFVSA-N 429.330 3.799 0 1 IHAF COC(=O)C(=O)C[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587808134 NFESESVAVZMXBW-ZSEKCTLFSA-N 434.305 3.807 0 1 IHAF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@]2(N1)C(=O)N(CC1CCC1)c1ccccc12 962706874 JTGVIHAIWDLPBS-AVRDEDQJSA-N 448.416 3.834 0 1 IHAF CCOCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3C(F)(F)F)c2)nn1 1857592896 DDHHTBRNFPVKDN-UHFFFAOYSA-N 426.420 3.623 0 1 IHAF CC1(C)C=Cc2cc3c4c([nH]c3cc2O1)C(C)(C)C=CN1C(=O)[C@H]2CCCN2C(=O)[C@H]1C4 2356795782 MLCQIZZMRNYFEL-WOJBJXKFSA-N 431.536 3.901 0 1 IHAF