smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCCCN(C(=S)Nc1cccc(C)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4337168 JEYUPIBDMRAGNE-DEOSSOPVSA-N 511.688 4.805 0 1 KJAF CC(C)CCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1 27216931 SJAJUVJLYFZEDX-PMERELPUSA-N 672.336 4.604 0 1 KJAF O=C(O)C[C@H]1c2ccccc2C(=O)N(CC(=O)NCc2ccc(-c3nc4ccccc4[nH]3)nc2)c2ccccc21 27517891 QVPJQGRPYGJYNZ-QHCPKHFHSA-N 531.572 4.508 0 1 KJAF CCCC[C@H](NC(=O)[C@H](Cc1cn(COC)c2ccccc12)NC(=O)[C@@H](CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@@H]1C)C(=O)O 27657930 VUMPRRVUQQKTMC-RIBUPYHESA-N 627.827 4.809 0 1 KJAF C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(OCOC(=O)OC1CCCCC1)OCOC(=O)OC1CCCCC1 28958204 VHXOJQFVZBPJSA-GOSISDBHSA-N 599.578 4.884 0 1 KJAF COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)Nc2ccc(C)cc2)C(=O)Nc2ccc(C)cc2)cc1OC 40423242 HLOMNYUFQZGWNQ-LWMHEAGWSA-N 515.610 4.876 0 1 KJAF CCCCS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12 49793197 QWBILLVFMGZGEJ-UXSWERMXSA-N 548.073 4.816 0 1 KJAF O=C(NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Oc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O)c1ccc2c(c1)[nH]c(=O)n2CCC1=CCCCC1 49899379 QKNRDVNJBWLGPY-CJEGOSRCSA-N 716.799 4.813 0 1 KJAF CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@@H](NC(=O)CCC(=O)O)c1ccccc1)C2 58533013 ILWXHLIUTUDRGP-BFGHWUGGSA-N 602.732 4.859 0 1 KJAF COc1ccc([C@@H]2COc3cc(O)c([C@H](c4ccc(O)cc4O)[C@H](O)Cc4ccc(O)cc4)cc3C2)c(O)c1OC 64321289 KXVXSZGCAQDLCQ-WJRIAXPMSA-N 560.599 4.686 0 1 KJAF Cc1cc(C2(c3cc(C)c(OC[C@H](O)CN4CCOCC4)c(C)c3)CCCCCC2)cc(C)c1OC[C@@H](O)CN1CCOCC1 64527194 GCTRBHMETITVJH-AQOUDTPCSA-N 624.863 4.704 0 1 KJAF COC[C@H](C)Oc1cc(O[C@@H](C)Cc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1 71340500 HWRHBCYTRFVQSX-HOTGVXAUSA-N 500.498 4.734 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NS(=O)(=O)c3cccc5ccccc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 73314838 HHGPXXVEFWKXIH-GEYQZXRLSA-N 603.649 4.549 0 1 KJAF Cc1cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@](O)(CC[C@@H](C)[C@H]4CCOCC45CCCC5)[C@H](O)[C@H]3O)c2c(O)c1C(=O)CCc1ccccc1 85511556 XUPFIUXEIPVTOU-QWYLVJCBSA-N 706.829 4.930 0 1 KJAF biogenic,in-vitro CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 95609940 QXGXNYQUGYTYEY-HBTODDBMSA-N 772.000 4.979 0 1 KJAF CC(C)[C@H]1N2[C@H](C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)[C@@H](C(=O)O)[C@]12C(=O)Nc1ccc(I)cc12 95771766 WGICBDDSFSULQD-ARTOXVKGSA-N 622.459 4.930 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccccc1 95825141 FIKLUQIGWQLGDS-WTBTXGFSSA-N 582.745 4.641 0 1 KJAF CCCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(OC)CC2)c2ncnn12 96178266 DWTPNLGNPSAZTF-UHFFFAOYSA-N 554.651 4.965 0 1 KJAF O=C1[C@@H](O)c2cc(Cl)ccc2N1CCn1cc(COc2ccc(CNNc3ccnc4cc(Cl)ccc34)cc2)nn1 103264119 MNISAVRPVQDQEF-NDEPHWFRSA-N 590.471 4.909 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 104423692 BBPBIQFSXQQUTN-PZUNEJSGSA-N 575.772 4.790 0 1 KJAF COCCCNC(=O)c1ccc2c(c1)[C@@H](N(Cc1ccccc1)C(=O)Cc1cccc(OC)c1)CC1(CCN(C(C)=O)CC1)O2 104447525 QLCLTNWYUCJESO-YTTGMZPUSA-N 613.755 4.938 0 1 KJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 104525278 ZGQPAISWGKGVDF-PXTYPYQWSA-N 543.664 4.526 0 1 KJAF CCCCO[C@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 104545467 VCKVFFMHHXFDTA-NWCUEOPASA-N 567.727 4.864 0 1 KJAF COc1ccc(CNC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c(OC)c1 104574416 JUAGIBDJZZPULM-AGJAMOJTSA-N 596.721 4.626 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 104628160 SUEYLXLYGGJXOQ-CSBHBGLHSA-N 544.648 4.707 0 1 KJAF CC1=C(CC(=O)OC/C=C\COc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc(S(C)(=O)=O)cc1 150591495 DDRLKBYLNBFBIW-GUSLDSFPSA-N 666.705 4.580 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@H](N(Cc1ccccc1)C(=O)NCCc1ccccc1)c1cc(C(=O)N[C@H]3CCCCNC3=O)ccc1O2 165545051 OQDOHDGRCFJIHP-LQJZCPKCSA-N 651.808 4.744 0 1 KJAF O=C(N[C@H]1C/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2COC1=O)OCC1c2ccccc2-c2ccccc21 169355649 JNLTZUWJYBQZPN-RGMMKDIKSA-N 665.787 4.805 0 1 KJAF C[C@H](Nc1nc(N)nc(N)c1C#Cc1ccccc1)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 209612525 PWBWZYKWIRTWHS-KRWDZBQOSA-N 507.985 4.566 0 1 KJAF CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(OC)c(F)c4)cc(C(N)=O)nc3c2)cn1)C(F)(F)F 221602074 VPXFPNMITJYXJS-XMMPIXPASA-N 502.468 4.553 0 1 KJAF CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCCCc3ccccc3N)C(=O)O[C@]12C 253700119 UFOALFMNXPASTI-WUCNDBTBSA-N 744.971 4.651 0 1 KJAF CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@]5(C)C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1 255225246 KZGXEJKMJNLRSF-ZVIADPGASA-N 504.752 4.993 0 1 KJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)CCc3ccccc3)N(C(=O)c3cccnc3SC)C2)c1 299875059 CKJFNOQVLCXCHH-RMXYQJDTSA-N 533.694 4.750 0 1 KJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 299876333 FMDLNJJNJIMQRG-WAWLNXRBSA-N 522.686 4.541 0 1 KJAF COc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)c(Cl)c2)ccc1OCCN1C(=O)CCC1=O 473229048 LVVWDIQAOVMVNN-AHRSYUTCSA-N 549.451 4.956 0 1 KJAF Clc1ncc(I)c2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586999243 WRAIWHCJHZHQLQ-UPHRSURJSA-N 504.509 4.878 0 1 KJAF O=C(O)[C@H]1[C@@H](c2nc3cc4c(cc3[nH]2)OCO4)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010256 HJSOWYXOUJIWAC-MRLZPSRLSA-N 504.968 4.922 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5cc(-c6ccc(F)c(F)c6)nn5C)nc4c3)cc2)CC1 587148696 KDIMBRVERCOEKK-UHFFFAOYSA-N 555.633 4.951 0 1 KJAF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc3ccccc3cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587206124 VLHMUQDTOBGBSG-ADAUERFCSA-N 581.673 4.738 0 1 KJAF CCOC(=O)[C@@H]1[C@H](c2cccnc2)N(Cc2ccc(OC)cc2)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587342250 CWKIKTIBIQGARI-WFPUBZAHSA-N 596.611 4.996 0 1 KJAF O=C1c2ccc(O)cc2O[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)[C@H]1c1ccc(F)cc1 587369768 OPEYKEUPVCCAOV-RPLLCQBOSA-N 513.554 4.882 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)c(=O)c3ccccc23)c(O)c1 587668066 YAYOBRDPVBEDNX-FQEVSTJZSA-N 510.594 4.617 0 1 KJAF O=C(O)[C@H]1Cc2cccnc2[C@@](c2ccccn2)([C@@H]2CCCNC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962406179 RGBKOPBCINLCFG-VTQUHOHMSA-N 560.654 4.980 0 1 KJAF CCC(CC)[C@@]1(c2c[nH]c(C(=O)NCc3ccncc3)c2)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21 962629840 IFOPJPQVHFPDCU-RLWLMLJZSA-N 530.547 4.517 0 1 KJAF CCN(CC)C(=O)c1ccc(Br)cc1[C@@H]1N[C@H](C(=O)O)Cc2cc(OC(F)(F)F)ccc21 962640463 WIORGGBWOPYYAJ-RBUKOAKNSA-N 515.326 4.518 0 1 KJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](C)(CCCOc1ccccc1C(N)=O)N2C(=O)OC(C)(C)C 962709575 OBNZKHPRPHECRG-URLMMPGGSA-N 526.605 4.650 0 1 KJAF COc1cc2c(cc1OC)[C@@]1(CCCN(C(=O)Oc3ccccc3)CC1)N(C(=O)c1ccccc1N)CC2 963151813 HWOIUJUCNNCJTJ-PMERELPUSA-N 515.610 4.865 0 1 KJAF CCOC(=O)C[C@@]1(c2cc(F)c(Cl)nc2Cl)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963170850 ASTDZNRXBKSQKD-BUXKBTBVSA-N 529.701 4.995 0 1 KJAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](CF)C(=O)NCC(F)(F)F)c12 1772637737 YSOMZDYVBGESRX-GOSISDBHSA-N 531.507 4.575 0 1 KJAF O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2 1772655340 UNADDDJVDIJZPP-UHFFFAOYSA-N 523.564 4.873 0 1 KJAF Oc1nc(N2CCc3ccccc3C2)nc(N[C@@H]2CCCNC2)c1-c1nc(-c2ccc(F)cc2)cs1 1772656089 YJRYAIBREBHFDA-OAQYLSRUSA-N 502.619 4.838 0 1 KJAF CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C(=O)N3CCN(C(=S)SCc4ccncc4)CC3)cc2)ncc1Cl 1857574692 CLAVOBNQCPZLLN-UHFFFAOYSA-N 633.203 4.770 0 1 KJAF COC(=O)c1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCCN(C)C)c(CCC(C)C)s4)n(C)c3)n(C)c2)cc1 1857612714 ZFPFYDHSJVMZGQ-UHFFFAOYSA-N 704.854 4.634 0 1 KJAF COc1cc2c(cc1OC)CN(CCn1cc(CNc3ccccc3C(=O)Nc3ccc(Cl)cc3)nn1)CC2 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4.651 0 1 KJAF Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@@H](C(=O)O)[C@@H](CCO)NC3CCCCC3)[C@H](O)[C@H]2O)c1 2356838515 MARZYDBBSWRKDP-RADQVSBUSA-N 865.933 4.972 0 1 KJAF CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 789128 GSWDILZIUMUKTR-DHLKQENFSA-N 522.715 4.711 0 1 KJAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4208394 CYXVKFFGFCUWQE-OPHFCASCSA-N 543.845 4.923 0 1 KJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 4416833 XCMJDAUOYHDFHA-ZPNBPFPUSA-N 544.692 4.518 0 1 KJAF N=C(N)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1 27430536 WFLQZFCVIXHCON-UHFFFAOYSA-N 530.675 4.994 0 1 KJAF CCCCc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4nc(N)c5cc(OC)c(OC)cc5n4)CC3)cc2)cc1 28458138 ZISSFAUUTAZRSM-UHFFFAOYSA-N 561.708 4.750 0 1 KJAF CC[C@@]1(C[C@@](O)(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2N)C(F)(F)F)CCCc2ccccc21 28824232 JQWWVWSTEMLGBL-LOSJGSFVSA-N 522.518 4.830 0 1 KJAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2 38456316 SNCVIGFEKRFSQE-UHFFFAOYSA-N 504.905 4.510 0 1 KJAF CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 42803750 BXYMOPHDFDLMEA-TZDKCZRXSA-N 542.713 4.529 0 1 KJAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H](C(C)=O)[C@@H]4C(=O)O[C@H](C[C@@H]12)[C@]43C 44307256 BWPGLGHAOWGOAT-XBLHQYSTSA-N 516.675 4.887 0 1 KJAF CC(=O)OC[C@@](O)([C@@H](Cc1cc(O)c(C)cc1O)OC(C)=O)[C@]12CC[C@](C)(C[C@H](/C=C(\C)CCC=C(C)C)O1)O2 44358963 RXDWPJRLNXTQAE-XBXFWGGVSA-N 560.684 4.922 0 1 KJAF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(CCO)CC1 71315971 LCTOPLVJTJGEPD-VWLOTQADSA-N 545.989 4.880 0 1 KJAF O=C(/C=C/c1cccc(Br)c1)Nc1ccc(N2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1 72113956 YVZKCXZBMGVKAJ-UZGAGFRRSA-N 641.492 4.820 0 1 KJAF COc1ccc2cc([C@H](C)C(=O)N3C[C@@H](OCc4ccccc4)C[C@@H]3C(=O)N[C@@H]3CCCC[C@@H]3O)ccc2c1 82196545 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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCC(=O)c5ccc(Cl)cc5)s4)CC3)cc21 103177321 FVCWDPLXAGSSNG-UHFFFAOYSA-N 588.086 4.665 0 1 KJAF COCCCN(C(=O)CCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 104450626 ZEWWLRXJTAXXRT-JGCGQSQUSA-N 618.819 4.605 0 1 KJAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C 104494982 CNJQVSYUQJYKSZ-SXGTYXBCSA-N 561.723 4.676 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 104570435 NQADHZPNNKLANF-WUFINQPMSA-N 596.765 4.969 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)C2)c1 104617261 SPQCQPMMQDBXFO-FVNARUMPSA-N 592.664 4.937 0 1 KJAF COc1cc(-c2ccc3ncc(S(C)(=O)=O)c(N4CCC(CN5CCCC5)CC4)c3c2)cc(Cl)c1O 114038565 WEDYMYZNSSBYLM-UHFFFAOYSA-N 530.090 4.985 0 1 KJAF O=C(NCCCC[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)C1CCCCC1)OCc1ccccc1 164498774 WTIUAGNPWCVZNT-IOWSJCHKSA-N 668.235 4.597 0 1 KJAF CO/C1=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)CC(=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 169312650 CXXLQDDYRITUQS-BBZJFCBKSA-N 620.824 4.901 0 1 KJAF COc1ccc(N2CCC(C(=O)N3C[C@@H](N(C)C(=O)Oc4ccc(F)cc4)[C@](C)(c4ccc(Cl)cc4)C3)CC2)nn1 169698951 JBCWEHUMLZIPID-RNAHPLFWSA-N 582.076 4.794 0 1 KJAF CC(=O)N1CCN(CCOc2cccc([C@@H](C)Nc3cc(-c4ccc5ncsc5c4)nc(C)n3)c2)CC1 205826083 AQWOFAYJVOICKG-LJQANCHMSA-N 516.671 4.778 0 1 KJAF CO[C@@H]1[C@@H](O)[C@@H](Nc2ccc3c(c2)NC(=O)[C@H](C)CCC[C@H](N2CCC(c4c(F)ccc(Cl)c4F)=CC2=O)c2cc-3ccn2)O[C@H](CO)[C@H]1O 220105326 QRZWBLRZWNFZEW-PUXGKYHJSA-N 713.178 4.662 0 1 KJAF Cc1ccc(CN(Cc2ccc(C(=O)N3CCc4ccc(OS(N)(=O)=O)cc4C3)cc2)Cc2ccco2)s1 221555090 GFZVTJUFPWATJV-UHFFFAOYSA-N 551.690 4.633 0 1 KJAF COc1cn(C)c(=O)cc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cn(C)nc1C)C2=O 225224839 TUQRRXJNXXDIHC-RUZDIDTESA-N 506.006 4.888 0 1 KJAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@@H]4[C@@H](C2)N(CC2CCC2)CC[C@@]341 299807706 GXGVDBYJCPPDOQ-PHOVXCMKSA-N 517.710 4.897 0 1 KJAF COc1ccc(-c2cc(Nc3cc(S(=O)(=O)c4ccccc4)cc(N[C@H]4CC[C@H](O)CC4)n3)n[nH]2)cc1 299840843 WNHYLRYHEVZFLP-MXVIHJGJSA-N 519.627 4.772 0 1 KJAF CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 299844055 HJYYPODYNSCCOU-XGIRQYJQSA-N 697.778 4.754 0 1 KJAF CCCC[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2CCC)C(=O)C(=O)N1CCC12CC3CC(CC(C3)C1)C2 473125761 YDHCZWMEVFTGOU-KOYPUVKGSA-N 703.969 4.731 0 1 KJAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-n8cccn8)c(F)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913368 QYIXDGBYVXJIBI-IZEOAGPGSA-N 652.808 4.793 0 1 KJAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)cccc12 586935907 KDPNQRUOPXOSEP-RUZDIDTESA-N 669.233 4.519 0 1 KJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586956480 LPQXGZPQKGAGPP-UHFFFAOYSA-N 647.696 4.913 0 1 KJAF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587072274 QBLPSNCDPYKFPV-LHQURADKSA-N 513.469 4.986 0 1 KJAF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CC[C@@H](N)C(=O)OC(C)(C)C)[nH]c3cc21 587256939 WIPUDRGWMKAKJI-XMMPIXPASA-N 613.623 4.583 0 1 KJAF CCO[C@@H]1C[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@]12CCCN(C(=O)C(F)(F)F)C2 587329819 MDBFJQHZGBWHPK-KZKYLIHBSA-N 507.480 4.609 0 1 KJAF CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3cccc(F)c3c2C)NC(=O)[C@H]2CCCCN2C1=O 587636759 HPYQCIHLHSAQJD-SRJGJLTGSA-N 714.883 4.869 0 1 KJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(Cn4cccn4)n3)c(=O)c3ccccc23)c(O)c1 587663974 UUONNVCHFSJZLZ-UHFFFAOYSA-N 539.640 4.763 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OC(=O)c3nn(C)cc3Br)cc2)N1 587677515 AFSNGLUASUFHOS-WLRWDXFRSA-N 523.200 4.927 0 1 KJAF CCOc1cc(C(C)=O)c(OCC)n1-c1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1N(C)C(=O)OC 587946210 RRGDAWRMEQCILS-UHFFFAOYSA-N 602.627 4.651 0 1 KJAF Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)N3CCN(C)CC3)cc2)C(=O)c2ccc(O)cc2O)cc1 653775390 BKLDSUFVHGYTJL-UHFFFAOYSA-N 601.107 4.821 0 1 KJAF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CC(=O)C(F)(F)F)(c1nccs1)N2C(=O)OC(C)(C)C 962711685 PVWZOPVZWPWURK-DHIUTWEWSA-N 528.524 4.699 0 1 KJAF CCOC(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@H](C(=O)OCC)[C@@](C)(O)C[C@@]12NCCc1c2sc(C)c1C 963007170 GUPDHEHAONIZED-QMMXVSRNSA-N 520.091 4.656 0 1 KJAF COc1cccc2c3c(cnc12)CCNC31C2CN(Cc3ccccc3)CC1CN(Cc1ccccc1)C2 963069517 SIRJPMMSMFBNJY-UHFFFAOYSA-N 504.678 4.848 0 1 KJAF Cc1cccc([C@@]2(c3cccc(CN4CCC4)c3)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c1C 963699040 AVIUDAJLVIKDST-YSJNHPSYSA-N 589.736 4.915 0 1 KJAF COc1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)ccc1OCC(=O)N1CCCCC1 963773388 BZCHTHVLMCNBAN-JGCGQSQUSA-N 611.695 4.942 0 1 KJAF Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1 1772584498 QOCYLXAOGCQQTF-UHFFFAOYSA-N 583.044 4.704 0 1 KJAF COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)cc1Cl 1772589387 KPPZOMAQTOGXBP-UHFFFAOYSA-N 540.403 4.559 0 1 KJAF O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCc2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2C1 1857583815 KTWHYVVCRXEUOV-HNNXBMFYSA-N 520.939 4.992 0 1 KJAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4NC(C)=O)ccc3s1)CCNC2 1857594613 ZEXGAZWZIDPXCO-UHFFFAOYSA-N 549.722 4.861 0 1 KJAF CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2cccc(OC)c2)c1 1857637174 GEKMFGDHSAUEKC-UHFFFAOYSA-N 600.694 4.837 0 1 KJAF Cc1ccc(-c2csc3nc(-c4cn(C5CC5)c5cc(N6CCN(C)CC6)c(F)cc5c4=O)nn23)cc1 1911579863 UBRLAMHSMWQCEN-UHFFFAOYSA-N 514.630 4.974 0 1 KJAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2C(F)(F)F)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 2356289359 USBCTGWFOBLSAT-IRMYBRCSSA-N 525.493 4.871 0 1 KJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@H](CO)C2)OC(C)=O)c(-c2cc[nH]c(=N)c2)cc1O 2356291840 BHOILOSWABPXEA-WVZMWUMTSA-N 542.673 4.640 0 1 KJAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]4(C)[C@]3(C)[C@H](O)[C@H](O)[C@@]12CO 2356504882 ITKBSFBUFSAZKN-OXYBNIFSSA-N 588.826 4.542 0 1 KJAF CC(C)(O)C=CC[C@H](C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 2356511423 BGFUPUXPMBXGKR-YFCCTQIISA-N 602.809 4.620 0 1 KJAF CC[C@H](C)CCCCCCC[C@H](O)CC(=O)N[C@H](CCC(=O)OC)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)O 2356716776 XSDQAINHEGVCGQ-YBYHVSLFSA-N 726.997 4.630 0 1 KJAF COC(=O)C[C@@H]1C(C)=CC(=CC2=C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)C2=CC[C@@H]3c2ccoc2)C(=O)OC1(C)C 2356741878 YFWNNGNACXIOHB-MNRLAARLSA-N 552.620 4.890 0 1 KJAF CC(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C[C@@H](OC(C)=O)[C@@]3(OC(C)=O)C[C@]12C 2356759851 CYOBCNRYFHIWOQ-RPIQSWCNSA-N 656.769 4.562 0 1 KJAF CC=C(C)C(=O)OC(C)(C)[C@]1(CC2=C[C](N)NC=C2CC(=O)N2C[C@@H](CNC)[C@@H]2CCC(C)C)Cc2cc3ccc(=O)oc3cc2O1 2356872433 XUSXRTIOBXPFEM-NSKVNMAASA-N 645.821 4.879 0 1 KJAF CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccccc4)C3)cc2)cc1)C1CC1 38146099 UDZDYXHFLQQYDT-VWLOTQADSA-N 538.648 4.593 0 3 KJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@@H]2CC(C)(C)Oc3ccc(C(=O)N[C@@H]4CCCCNC4=O)cc32)c1 760299 RGHHSFUXFKILNF-FQLXRVMXSA-N 569.702 4.967 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(NCCc3cccc(F)c3)c(=O)cc1[C@H](NC(C)=O)CC2 2126895 JOQLNGOHDIFJBA-HSZRJFAPSA-N 506.574 4.657 0 1 KJAF biogenic CCCCCCC1=NO[C@@H](c2cc(Br)ccc2OC)[C@H]1C(=O)NCCCN1CCCC1=O 4214874 SXQNFIKUOUOTQZ-GOTSBHOMSA-N 508.457 4.600 0 1 KJAF COc1ccc(CN(C(=O)COc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)cc1 4334193 KDNFCMDHFQZIRZ-DHUJRADRSA-N 704.828 4.760 0 1 KJAF COC(=O)c1ccc(CC[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)cc1 26397684 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765.952 4.650 0 1 KJAF COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3)C2)cc1OC 95579541 LATIUONNKAGHTQ-HSZRJFAPSA-N 511.575 4.650 0 1 KJAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)O3)cc1 95771276 HXZIZSCMFAWFBH-IQRSPBMWSA-N 695.879 4.993 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95847145 KEVNHSKCFHRIBP-RWYJCYHVSA-N 607.639 4.582 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95854241 RNJYDPDYKKSVJS-DVHCVUMVSA-N 634.677 4.890 0 1 KJAF CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@H](C2)N3CCCCCCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21 101633742 UTTJQYGVCBXTDB-LOYHVIPDSA-N 627.896 4.519 0 1 KJAF COc1ccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3c4ccccc4nc-3c2O)cc1OC 101880253 MHJSANJYCRGZFD-UHFFFAOYSA-N 543.605 4.937 0 1 KJAF O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(Cl)c(F)c2)(C(=O)N2CCN(c3ccccn3)CC2)C1 103260766 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CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 150539730 SASWSEQJAITMKS-WRQFXKBDSA-N 930.205 4.703 0 1 KJAF O=C(NCCCC[C@@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 164371857 UGYKRFILCNYJLA-PFWPXWJXSA-N 681.834 4.873 0 1 KJAF COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@@]34CNC[C@]3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21 165422010 RTZMENVXUOYFKJ-OOOUTOAGSA-N 699.918 4.684 0 1 KJAF CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C\C=C(/C)[C@]2(O)[C@H](O)[C@@H]1O)O[C@@]1(CC[C@H](C)[C@@H](C)O1)C3 169338857 BAYQGUBTKMOTSJ-MBXPONRQSA-N 530.702 4.516 0 1 KJAF CS(=O)(=O)N1CC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)c2ccccc21 200138505 SYSATCXGWFAQTN-UHFFFAOYSA-N 527.572 4.962 0 1 KJAF CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1 209922585 ORUUAQUZHRIPKH-UHFFFAOYSA-N 620.801 4.971 0 1 KJAF 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CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 95614348 FSBRFHWWWGKJDR-KZIAGQNUSA-N 817.045 4.578 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccsc1 95678686 XFTZCOPLMXQWPM-GNMOFYLKSA-N 581.760 4.585 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F 95700190 RHFWTNHRLLPROZ-BQGPWVDGSA-N 532.616 4.775 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1 95753572 RTHCXGNRZPZERE-PHSVBEEISA-N 619.800 4.764 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95772562 UMTKFDQQDMAPSE-WTRZPYMOSA-N 705.871 4.743 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1 95861023 DDCRIZNJRHUCRO-ISCCLHIJSA-N 551.688 4.525 0 1 KJAF CC(C)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(C(N)=O)cccc2C1=O 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DCKGIBXKHDWYFG-RPBOFIJWSA-N 542.554 4.639 0 1 KJAF CN(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1 104570682 MMMVZADMQVSRDO-WDYNHAJCSA-N 547.740 4.939 0 1 KJAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 104585470 KZDQGGTZPMELNJ-YDZBWFOPSA-N 558.719 4.789 0 1 KJAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 104594796 IXAJHWKXZJTDDK-IARZGTGTSA-N 593.765 4.847 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 104608338 INHWUCLUYVUTCN-LHGWWSMPSA-N 544.692 4.614 0 1 KJAF COc1cc2nc(N3CC[C@H](NC(=O)CCc4ccc(F)cc4)C3)nc(NCc3cccs3)c2cc1OC 105132073 JKDARVDLEBVQLM-FQEVSTJZSA-N 535.645 4.787 0 1 KJAF COc1ccc(C(=O)Nc2cccc([C@H](CCN3CCCC3)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1 114347904 RNIRTUIZMXHJGS-SANMLTNESA-N 524.625 4.629 0 1 KJAF C[S@@](=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)c1 138265338 CURJHTMDMWLQEO-BHVANESWSA-N 522.989 4.519 0 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CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@]5(CC[C@]4(C)[C@@H]3CC[C@@]12C)Oc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc2c1C(=O)[C@H]5[C@@H](c1ccc(O)cc1)O2 587314424 ZBVWLDPBZWHEOM-XWHPIIFNSA-N 732.867 4.883 0 1 KJAF O=C1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c1cccc2N1CCNCC1 587343305 JLHBPSMBJLAYGS-GMCHKSTQSA-N 520.560 4.788 0 1 KJAF CC(C)(C)OC(=O)N1CCN(c2ccc(O)c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)CC1 587594510 MPSHHORLNKFBLW-RPLLCQBOSA-N 518.566 4.858 0 1 KJAF Cc1cccn2c(=O)c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc12 587791865 HJQXNMUFFFLENO-WHLCRQNOSA-N 620.523 4.579 0 1 KJAF CCOC(=O)c1c(C(=O)OCC)c(OCC)n(-c2nc(-c3ccc(F)cc3NC(C)=O)cs2)c1OCC 587944479 HDOKCYWBXBWJAG-UHFFFAOYSA-N 533.578 4.849 0 1 KJAF Oc1nc(SCc2ccc(C(F)(F)F)cc2)nc(Cn2nnc3ccccc32)c1I 653692832 SQUDQMJRIDOGKS-UHFFFAOYSA-N 543.312 4.891 0 1 KJAF CN1C(=O)C2=C(Nc3ccccc3)NN(Cc3ccc(-c4ccc(F)cc4)cc3)[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12 653708007 FLQCKSZQICZFTJ-CERRFVOPSA-N 508.601 4.527 0 1 KJAF COc1ccc([C@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)n1 962564750 AXDKFJJSPZIBHZ-IXCJQBJRSA-N 537.572 4.844 0 1 KJAF COc1ccc2c(c1)COC[C@@]21c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008420 BSCLAINDHOZWKM-CUBQBAPOSA-N 502.954 4.755 0 1 KJAF O=C(NCc1cnn[nH]1)c1cc(NC(=O)c2cc(-c3ncccc3Cl)ccc2Cl)n(-c2ccccc2)n1 1772589919 PWYCRPWCQRSQJO-UHFFFAOYSA-N 533.379 4.542 0 1 KJAF CCC(=O)NC1CCC(c2nc(-c3cc(C(F)(F)F)ccc3OC3CC3)c3c(n2)[C@H](C(=O)NC)[C@H](C)N3)CC1 1772609954 AHZWLJVVOXQNDD-WZYQDNAQSA-N 545.606 4.900 0 1 KJAF CCO[C@@H]1C[C@@H](CCO)N(C(=O)c2cc(OC)c3oc(N[C@@H](CF)c4cccc(Cl)c4)nc3c2)C1 1772626227 SQGQDMQHBJIGDA-SBHAEUEKSA-N 505.974 4.615 0 1 KJAF O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@H](N2CCCC2)C1 1857647087 FJWQCEQPZXVRBL-DXBVXKBHSA-N 585.359 4.988 0 1 KJAF CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 1857648225 CYMUZNRWTTVOFH-DWCTZGTLSA-N 665.239 4.931 0 1 KJAF NS(=O)(=O)c1ccc(OCCCCNC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1 1857756077 FLXNYPCDBXLLFW-UHFFFAOYSA-N 522.454 4.902 0 1 KJAF CC=C(C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CO)Cc1ccc(=N)[nH]c1)C1CCCC1 2356350508 DLLPCRULWCGESF-SUXXPREASA-N 656.732 4.764 0 1 KJAF CC[C@@H]1C[C@]2(C(=O)O)CC[C@](C)(CO)C[C@@H]2C2=CC[C@@H]3[C@]4(C)[C@H](C[C@@H]5[C@H]([C@H](CCCN)c6cnc[nH]6)NC(=O)C56CCCC6)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@]3(C)[C@]21C 2356365552 NWFADFAJPRTJJW-YHTLWZKASA-N 953.272 4.786 0 1 KJAF CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)OC(=O)CC(C)C)C3)O[C@@H]2C)O[C@H](C)[C@@H]1O 2356452013 ADMBNTBVGLWGFH-BSYNUEQJSA-N 871.074 4.900 0 1 KJAF CO[C@@H]1CC2=C(CC[C@]3(C(=O)O)CCC(C)(C)[C@H](O)[C@H]23)[C@@H]2CC[C@H]3[C@](C)(C(=O)O)[C@@H](O)CC[C@]3(C)[C@@H]2C1 2356608814 IKAOJCBGAZIXLQ-VCIRTNEYSA-N 518.691 4.648 0 1 KJAF 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N=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](N(Cc2cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)nn2)C(=O)COc2ccc(Cl)cc2)CC1 621432714 HDPBEGXPRMKSSN-ZHKLETQMSA-N 932.973 4.841 0 1 KJAF COc1cc([C@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]5CCCC[C@H]5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 653863938 CYZVLVGFHRNOED-DDJGVKQJSA-N 697.737 4.747 0 1 KJAF Cn1cc(-c2c(Br)cnn2C)cc1C(=O)NC1(c2ccc(Cl)c(Cl)c2)CCNCC1 653912885 OEJSKCNTFQFBPA-UHFFFAOYSA-N 511.251 4.504 0 1 KJAF COC1([C@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCOCC1 962576858 YKJPQWQLUPMXTJ-OFSOJUDTSA-N 528.605 4.753 0 1 KJAF COc1cc2c(cc1OC)[C@](c1ccccc1CN1CCOCC1)(c1ccccc1OC)N(C)[C@@H](C)C2 962638903 XPQKZGSUISDWSL-UGDMGKLASA-N 502.655 4.713 0 1 KJAF CN(C)C(=O)c1ccc2c(c1)[C@](c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)(c1ccc(F)cc1F)NCC2 962930540 YMANSRQTFQTFTE-QHCPKHFHSA-N 526.798 4.985 0 1 KJAF CCOC(=O)CCC[C@]1(c2ccc(CN3CCOCC3)cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963172876 DUNZUEUMHLBYAT-WXVAWEFUSA-N 569.020 4.767 0 1 KJAF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](c2cccnc2)([C@H]2CCNC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963376710 ABBTWBRHDFORGK-YKZWVJOCSA-N 575.665 4.989 0 1 KJAF CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1C 963863509 YBQZLEKUZBGXHO-ROTAYESASA-N 584.666 4.785 0 1 KJAF CO[C@]1(F)C=C(c2ccc(F)c(F)c2)C(F)=C[C@H]1n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772576324 KLGHTSODWYNMJX-RCZVLFRGSA-N 547.486 4.872 0 1 KJAF C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CCN(C4CC4)CC3)cn2)cs1)C(F)(F)F 1772587013 DLDZDZXEDKRYGO-INIZCTEOSA-N 598.659 4.520 0 1 KJAF COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2OC(F)F)cc1=O 1772593046 BRLSWNMQGWOZIZ-IBGZPJMESA-N 536.915 4.693 0 1 KJAF CCOC(=O)C1=C(N)Oc2c(c(=O)oc3cc(OC)ccc23)[C@H]1c1nc(OCc2ccccc2)c2ccccc2n1 1857552633 AACMRYSNRNVXEB-HSZRJFAPSA-N 551.555 4.582 0 1 KJAF Cc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(-c2cncc(Cl)c2)cc1)[C@@H]1CCN(C)C1=O 1857562820 MLBTZVKJCAQEHY-JYFHCDHNSA-N 506.002 4.928 0 1 KJAF CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc5ccccc5[nH]4)cc32)CC1 1857598469 JXKXMKVKYHWVOF-UHFFFAOYSA-N 599.782 4.879 0 1 KJAF O=C(Cc1ccc([S@@](=O)C(F)(F)F)cc1)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21 1857645439 QSEYHENOGUMOOZ-JKAGMDBOSA-N 537.692 4.648 0 1 KJAF CC(C)S(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 1857773692 SEMARGPFXSZBAC-FCMXBYMOSA-N 609.576 4.535 0 1 KJAF C=CC(C)=CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@H](OC(=O)c4ccc(O)cc4)C[C@@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O 2356651787 BTSDTWZLDJUDMR-ITRBEEJUSA-N 554.636 4.588 0 1 KJAF CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(Cc4cc(C(N)N)ccc4CO)c3c2)c1 2356771112 QIOIDAJPZGXAFY-SANMLTNESA-N 562.711 4.544 0 1 KJAF CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1 17307173 UESILPVAVYLNDS-LHXZUMEBSA-N 566.658 4.700 0 3 KJAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)[C@@H](CC(=O)NCCCn2ccnc2)C[C@H](C(=O)N2CCCCC2)[C@@]31CCc1ccccc1 72128673 ZZBFKJHPNNJZOE-VBAODIHYSA-N 650.824 4.831 0 3 KJAF COCCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(OC)c4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 95600286 NSGNWJNYRBQKFH-URLZHGEESA-N 551.709 4.502 0 3 KJAF COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@H]3O[C@@H]3c3ccc(CO)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl 3916433 BJQZYQDJLBATMX-YXCXXXRFSA-N 699.241 4.616 0 1 KJAF CCOc1cccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2cc(OC)cc(OC)c2)c1 4075454 IGCTXUSCEXZYIE-XRKRLSELSA-N 517.626 4.619 0 1 KJAF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4078800 IXXKZACODQDHRM-AZGAKELHSA-N 538.442 4.941 0 1 KJAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)CC3)cc21 9574205 UEZWTOVEHNNEOU-UHFFFAOYSA-N 752.819 4.990 0 1 KJAF CC[C@H](C)[C@H](NC(=O)c1cccc([C@@H](CC)c2c(O)oc3ccccc3c2=O)c1)C(=O)NCc1ccccn1 13743249 KHHVNVWDPJKWLP-OPWBJGKSSA-N 527.621 4.896 0 1 KJAF Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)c4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1 26848185 AKWFEANKAWGNIH-XDFJSJKPSA-N 636.624 4.917 0 1 KJAF COc1ccc(N(C(=O)Oc2ccc(Cl)cc2)[C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)c(OC)c1 28388041 DMYUSICWAUIYJQ-HXUWFJFHSA-N 578.069 4.717 0 1 KJAF Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O 29127653 VDAVCTZCHJAJJR-FQEVSTJZSA-N 528.417 4.908 0 1 KJAF COCCN(C(=O)Cc1cccc(OC)c1)[C@@H]1c2ccccc2C=C[C@@H]1N1CCN(c2ccccc2)CC1 40864032 OLJGWSMIBZZDKN-XDFJSJKPSA-N 511.666 4.672 0 1 KJAF COc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C 71319037 KLVMIPGFTQDCHG-WJOKGBTCSA-N 641.278 4.830 0 1 KJAF COc1cc2nc(N3CC[C@H](NC(=O)c4cc(F)ccc4C)C3)nc(NCc3cccs3)c2cc1OC 82119073 XXDNBRJKOIHASN-SFHVURJKSA-N 521.618 4.777 0 1 KJAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3)cc21 82171926 HPNGBTAYJDPTSS-HHHXNRCGSA-N 536.717 4.753 0 1 KJAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212214 RGJMJNYWYMLPHR-LBPRGKRZSA-N 515.319 4.862 0 1 KJAF Cc1cn2c(-c3cnn(CC(=O)NCc4cccs4)c3)cnc2c(Nc2cc(CN3CCC[C@@H](C)C3)ns2)n1 84632705 IMRNKQWAMWWEKR-GOSISDBHSA-N 561.741 4.711 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(N(C)C)c2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1 95664827 QJCPDZQSNHMPQE-QFWOEDSFSA-N 501.671 4.772 0 1 KJAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95699257 HWHNNFUVPATLKA-TYPXCFOJSA-N 526.674 4.702 0 1 KJAF COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)c4ccc(-c5nccs5)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95847066 JRPDPKOGHGKMMD-DKGMKSHISA-N 664.806 4.612 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O 95848160 URHDKSWFUVDTPZ-IOKPGSKQSA-N 554.663 4.729 0 1 KJAF COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccccc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1 95856837 VSCPAUJYRRRKFI-GNMOFYLKSA-N 575.666 4.723 0 1 KJAF CC(C)C[C@H](NC(=O)C1CCNCC1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)c1ccc2ccccc2c1 100727680 CIUCLAVWRNVSTA-SMCANUKXSA-N 577.791 4.652 0 1 KJAF COc1cc(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CCCc2ccc(OC)c(OC)c2)cc(OC)c1 104487044 UOXPBKCWMUIFRK-LOYHVIPDSA-N 590.717 4.589 0 1 KJAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@@H]1C2(C)C 104602348 CRXCBQNFZDDYPJ-DCNXQFAVSA-N 518.702 4.761 0 1 KJAF COc1cc2nc(N3CCC(CNC(=O)c4cc(F)ccc4C)CC3)nc(NCc3ccco3)c2cc1OC 105134010 BNDCIAGTBYLHBG-UHFFFAOYSA-N 533.604 4.946 0 1 KJAF COc1ccc2c(c1)[C@H]1C[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CCCCNC3=O 143649412 HOIQNJMKGAGGNF-HVIPQOSHSA-N 590.746 4.668 0 1 KJAF Cc1cc(-c2nc([C@@H]3CC[C@H]4CCC(=O)N4C3)n3ccnc(N)c23)ccc1C(=O)Nc1cc(C2CC2)ccn1 145527495 CLNDISIVDBMFSM-YADHBBJMSA-N 521.625 4.680 0 1 KJAF COc1cccc(/C=C/C(=O)Nc2cc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc(OC)c2OC)c1 169337440 SROBPJJBLRYOIO-ZHACJKMWSA-N 507.539 4.621 0 1 KJAF 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632.744 4.850 0 1 KJAF CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@@]43OC(C)=O)C2)O[C@H](C)[C@@H]1O 2356412177 JUGWYFPBLAOCFJ-RZTPKXGRSA-N 560.728 4.710 0 1 KJAF CCCCCC=CC=CC(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(COC(C)=O)[C@H](O)[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 2356637465 SYXKKJDQNXPUSI-GOUIJLJASA-N 540.697 4.630 0 1 KJAF CC=C1CN2CC[C@]34c5ccccc5N5[C@@H]3[C@]3(CN6c7ccccc7[C@]78CCN9CC%10=CCO[C@@H]5[C@@]3([C@H]%10C[C@H]97)[C@@H]68)[C@H]1C[C@@H]24 2356665509 JOFLKNKETMVXMO-MZRYJBDESA-N 568.765 4.684 0 1 KJAF CCCCC[C@H](O)C=CC(Cc1cccc(O)c1)=C(CCCC[C@H](CCC(=O)O)NCC)C[C@@H](O)CO 2356755691 JAJZMMHRABPQPC-IUAQSZDVSA-N 519.723 4.875 0 1 KJAF CCCCC[C@@H]1C(=O)N[C@@]23C[C@@]45C(=C(CC)CCC[C@H](OC)C(=O)[C@@]4(C)[C@H]12)Oc1c(O)ccc(c15)C3=O 2356798481 PIISLQNESRLHSM-VXOIYNNTSA-N 507.627 4.742 0 1 KJAF COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)cc(CCc2ccccc2)c1O 2356850830 QAVLRYOOPMHEJX-VLENUCLFSA-N 713.827 4.624 0 1 KJAF CCCCc1nc2ccc([C@H]3CC(C(=O)O)=NO3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 3843006 WHSOUMJBGANKTK-AREMUKBSSA-N 549.591 4.537 0 1 KJAF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1CCCC[C@@H]1C(=O)O 13776523 VKDPOXLXRQRSKD-DFHHYEBCSA-N 521.658 4.780 0 1 KJAF CC1=C(C(N)=O)[C@@H](c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 26579467 MWOOWQMUFWOYRV-MGBGTMOVSA-N 592.740 4.724 0 1 KJAF Cc1cccc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1 27656790 DIOVLNIYGDEBPJ-ZYADHFCISA-N 680.850 4.967 0 1 KJAF N[C@@H](CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(CNC(=O)Cc3ccccc3)CCCCC2)CC1)c1ccccc1 28529260 BQQDZPHKRDTWLB-JHOUSYSJSA-N 644.260 4.663 0 1 KJAF C[C@H]1CN(Cc2ccccc2)[C@H](C)CN1[C@@H](c1cccc(F)c1)c1ccc2c(c1)CN(C(=O)CC(=O)O)CC2 28568814 WTGKYZYWRDFUSD-MODXFSQWSA-N 529.656 4.869 0 1 KJAF C[C@H](C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 29037669 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Nc1ncnc(N2CCN([C@@H](CN3CCCC3)c3cccc(C(F)(F)F)c3)CC2)c1-c1ccc(F)cc1 219308221 SMCAESWMRAHOKB-QHCPKHFHSA-N 514.571 4.843 0 1 KJAF CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@@H](O)[C@@]4(C)C5=CC[C@@H](c6ccoc6)[C@]5(C)CC[C@H]4[C@]1(C)[C@@H]32 255275655 WGBLBVXSYGYVPN-FKAAZZEVSA-N 512.643 4.785 0 1 KJAF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)[n+]1cccc(O)c1)OC(=O)C[C@H](CC(=O)O)C(=O)O 257541850 SJFPAYWMTYRRGT-WORIYCCJSA-O 784.917 4.501 0 1 KJAF endogenous,in-man CC[C@H](CS(C)(=O)=O)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 261074670 AROHMTKSOGZKIM-BRWVUGGUSA-N 559.092 4.855 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccccc3Cl)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 299822901 PWFRWLBNRPNFCI-QWBXGMEYSA-N 552.963 4.927 0 1 KJAF COc1ccccc1CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C 299876768 GGDPCWCTRWVWEG-BDDGOPHOSA-N 504.671 4.611 0 1 KJAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299880520 MKUUDVKLAZUEEA-QZNHQXDQSA-N 500.338 4.843 0 1 KJAF Cc1cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1 474605824 GGGZEPCHYDGTRL-UHFFFAOYSA-N 806.823 4.894 0 1 KJAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](Cc3ccc(Br)cc3)NC(C)=O)nc2c1 586984104 HMSCXDPOUMZDLW-KRWDZBQOSA-N 509.198 4.685 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)nc1-2 587002343 DHPXBIUDCTZMFA-OAHLLOKOSA-N 599.424 4.884 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc(C[C@H]4CC(=O)Oc5cccc(Br)c54)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587004020 PXYGYZGVIGRVTA-KRWDZBQOSA-N 622.501 4.559 0 1 KJAF COc1ccc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1COc1ccc(Cl)cc1Br 587281533 CBERRCQLHKQNJY-NVGCTPTOSA-N 771.997 4.641 0 1 KJAF COc1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc(Cl)c1OCc1ccccc1Cl 587285698 UHBKQAGCQJGMKM-DPCMOAADSA-N 727.546 4.532 0 1 KJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)[C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)OCC1c2ccccc2-c2ccccc21 587302711 GAFNUOLQTDOJIA-GGKSGFJNSA-N 826.855 4.896 0 1 KJAF COc1cc2c(c(O)c1OC)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)C(=O)[C@H](c1ccc(O)cc1)O2 587356447 PJRUARDIUNWDIJ-JWZRJXMASA-N 558.514 4.917 0 1 KJAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OC)c(CN3C(=O)CS/C3=C/C(=O)OCC)c1)CC2=O 587493236 COCLVZCLELGUGA-MHJKTRQGSA-N 525.623 4.714 0 1 KJAF CC(C)CCOC(=O)C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(/C=C/Br)c(O)nc2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCCC(C)C 653709185 ZZWBRSWYVABVFY-GZUQQJJUSA-N 744.573 4.694 0 1 KJAF CNCCNC(=O)c1oc2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1C 653886935 OBTYYJMHFAFNAW-UHFFFAOYSA-N 512.031 4.739 0 1 KJAF COc1cc2c(cc1OC)[C@]1(C=C3[C@@H](F)C[C@@H]4[C@H]([C@H](O)C[C@]5(C)[C@@H]4C[C@H]4OC(C)(C)O[C@]45C(=O)CO)[C@]3(C)CC1)N(C)[C@@H](C)C2 962618235 BQWBKEMPKXHDRV-UTFNJZNRSA-N 627.794 4.719 0 1 KJAF COc1ccc([C@@]2(CC3C(=O)CC(C)(C)CC3=O)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1 962666357 MZTKQHLLDBMJEC-IOWSJCHKSA-N 514.622 4.550 0 1 KJAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)c3cc(F)c(F)c(F)c3)c(O)c2C(=O)O1 962934920 KWJKOJZBWQNZAM-OELJFCINSA-N 559.924 4.980 0 1 KJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cnc(O)c(I)c2)N1C(=O)c1ccc(Cl)cc1 963013348 JUROFVDJDWJXTM-FPOVZHCZSA-N 573.774 4.768 0 1 KJAF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2cccnc2)([C@H]2CCCNC2)N1C(=O)c1ccc(Cl)cc1 963015518 LRTUSBIDYDOQDY-INOZPUMWSA-N 515.013 4.611 0 1 KJAF CCN1C=C(C(=O)N[C@@H](CCSC)C(=O)O)[C@@]2(c3cc4c(cc31)OCO4)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1 963019004 LYVCJXHXMGNVRU-DWXGIIEHSA-N 717.200 4.992 0 1 KJAF Cc1nc(Nc2ccc(OCCCCO[N+](=O)[O-])cc2)c2cnn(-c3ccc(Br)cc3)c2n1 1772579483 VVXJPDRKPCOCEC-UHFFFAOYSA-N 513.352 4.997 0 1 KJAF Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl 1772653393 WXVDTPRGJZKZPF-UHFFFAOYSA-N 512.920 4.694 0 1 KJAF Cc1cccc(-c2cccc(N3C[C@H]4OC[C@H]3[C@H]4C(=O)O)n2)c1OCc1ccc2c(c1C)CCN(C1CCOCC1)C2 1772655561 NHVSMCWIZDADRO-XAGDYJCDSA-N 569.702 4.770 0 1 KJAF COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(C)C)n3)nc2c1Cl 1857627260 PVIKDOQAXPULIX-NPULCVQZSA-N 756.326 4.598 0 1 KJAF COC[C@@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)c1 1857763265 DTKPJIOLCJHUJY-GOSISDBHSA-N 559.710 4.771 0 1 KJAF CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3c(s2)C[Si@](C)(c2c(OC)cccc2OC)CC3)cc1N1CCOCC1 1857767621 KLYHSXJWJKESMD-HUESYALOSA-N 631.227 4.635 0 1 KJAF C[C@@H]1N[C@H]([C@@H]2CC[C@@H]3CCCCC[C@](O)(CC(=O)O)CN[C@@]4(C)CCN[C@@H](Cc5cccc(c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c1cc([C@@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)c5c3[C@H](C4)[C@H](c3ccc4c(c3)=CCN=4)C=C5)C[C@H]2O)ccc1O 2356858948 TXERLSCZDLQHKO-PCFBEEJHSA-N 599.683 5.000 0 1 KJAF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3Br)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773946 OTTRTKCKLMLNMW-OALUTQOASA-N 531.403 4.830 0 1 KJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)NCc3ccccc3Br)N(C(=O)c3cnccn3)C2)cc1 791711 LXKOZEWCEIWOJP-RCZVLFRGSA-N 551.485 4.653 0 1 KJAF O=C(O)C[C@@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2 3961995 XHPZRPHYLGZLTO-JOCHJYFZSA-N 526.593 4.777 0 1 KJAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCCC1 4205950 SSXPOHJCSXUJSF-JTHBVZDNSA-N 520.855 4.805 0 1 KJAF COc1ccc2cc([C@H](C)C(=O)N3C[C@H](OCc4ccccc4)C[C@@H]3C(=O)N[C@H](CO)Cc3ccccc3)ccc2c1 4381879 MSJIRUPYGMYDQX-PYMWOBHXSA-N 566.698 4.858 0 1 KJAF CNN1CCN(Cc2ccnc(Nc3nc4ccc(C(=O)Nc5c(C)cccc5Cl)cc4s3)c2)CC1 26577554 PZDYCRCZVOGOGE-UHFFFAOYSA-N 522.078 4.901 0 1 KJAF O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1nc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2s1 29210012 MYRYMMVMFVKYTP-UHFFFAOYSA-N 625.629 4.555 0 1 KJAF CN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1 44305640 GMOZDFDTQHRGRM-PLRJNAJWSA-N 566.052 4.872 0 1 KJAF CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5[C@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1 49792994 DLKUYIIKKUMCAQ-ISILISOKSA-N 598.752 4.586 0 1 KJAF COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1 66129029 XTGSAFBBNCNNMI-UHFFFAOYSA-N 574.541 4.577 0 1 KJAF CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1 84670001 QQSAZMAJLFVCGT-DEOSSOPVSA-N 644.533 4.614 0 1 KJAF C[C@H]1CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1 95775113 GFVOBIGGYLVUSR-TVQWTUMOSA-N 644.776 4.563 0 1 KJAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95809093 YFJVRDUKVZTORS-BVXAZASISA-N 691.830 4.714 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O 95809490 JUAJKFWJVNNUTJ-UALAUUDGSA-N 664.848 4.991 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cc4ccccc4o3)cnc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95810119 GEZRNZWITQZHSF-ILLIAVPXSA-N 572.618 4.608 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95847656 BIQAYDWMBLYHAP-CJYOKPGZSA-N 581.714 4.533 0 1 KJAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Oc2ccccc2)cc1 95886354 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COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 104627925 XQLNEBWNGREUGT-RSXGOPAZSA-N 588.579 4.727 0 1 KJAF CCOc1ccc(Nc2nc3cc(C(=O)N[C@@H](CCCCN)C(N)=O)ccc3n2Cc2ccc(Cl)cc2)cc1 105222025 IHUGEPGGDWAYPN-DEOSSOPVSA-N 549.075 4.593 0 1 KJAF CCOC(=O)N[C@H]1[C@@H](C)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@H]1N 149229374 XELTWQUXHGQCGM-JWGOKDHHSA-N 527.547 4.769 0 1 KJAF COc1ccc(CN(C)c2ncnn3c(C)nc(-c4cnn(C)c4-c4ccc(Br)cc4)c23)cc1 169697397 BKKKHHOKCCFERN-UHFFFAOYSA-N 518.419 4.908 0 1 KJAF CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4c(ccn4C)c3)c12 169703456 DGQOAAZPSNVXBT-GRGXKFILSA-N 523.641 4.912 0 1 KJAF Cc1c(/C=C/CC(=O)NCCCN2CCN(CCCNC(=O)C/C=C/c3c(C)c(O)c4cccc(O)c4c3O)CC2)c(O)c2c(O)cccc2c1O 169716690 ABRQLTJFNHCMHW-NXZHAISVSA-N 712.844 4.980 0 1 KJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCN(CC(C)C)CC3)c2)nn1 199374564 OVDRSVMKDGTAKN-UHFFFAOYSA-N 542.688 4.954 0 1 KJAF 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CC[C@H]1OC(=O)[C@H](C)[C@@H]2O[C@@](C)(C[C@@H](C)CN(C(=O)Nc3ccc(Cl)cc3Cl)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C 95607343 IFWHMVGQPNKJSL-CNRZBMSMSA-N 746.770 4.930 0 1 KJAF Cc1cc2c(c(-c3cc(C)cc4c3O[P@@](=O)(OC[C@@H]3C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O3)OC4)c1)O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2 95612755 LCENIOIBBAMNNL-WNARCYJOSA-N 810.646 4.662 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)c1ccccc1 95822327 IDICBOGPMQOFGC-GSDPCRBASA-N 616.759 4.902 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O 95826735 UYXNTMHYEMNIQL-FSQFJQELSA-N 607.639 4.582 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95832740 WSQKSOCZDSLUAF-DVHCVUMVSA-N 613.637 4.666 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95847366 GWXDKMWOQXQEPD-UMQWNRPGSA-N 583.705 4.593 0 1 KJAF CC(C)C[C@H](NC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C)C(=O)NCCCCCN 100861435 UOWIIRNEPQCBCG-UUZPVDBPSA-N 588.837 4.650 0 1 KJAF COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCNCCCNC13CC4C[C@](C)(C1)C[C@](C)(C4)C3)C2 101577364 MJOASWYRHSZQRG-MVAGFVIASA-N 549.800 4.929 0 1 KJAF CN(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1)C(=O)c1ccccc1 104581856 OCRVVCPCGKWIRJ-UIOOFZCWSA-N 575.628 4.540 0 1 KJAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N[C@@H](CO)CC(C)C)c(OC)c1OC 104585052 JKAURWPVTWJOKH-QAMHHOBGSA-N 596.765 4.733 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3cccnc3Oc3ccccc3)C2)c1 104623807 FHCSNELMHPXWJK-PQHLKRTFSA-N 567.642 4.878 0 1 KJAF COc1cc2nc(N3CCN(C(=O)c4ccc5[nH]nnc5c4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105115909 DGFVOCYLZSTKHZ-UHFFFAOYSA-N 592.582 4.512 0 1 KJAF COc1cc2nc(N3CCN(CCNC(=O)c4ccc(OC(C)C)cc4)CC3)nc(NCc3ccccc3)c2cc1OC 105127487 QPFWXPGFRPLWID-UHFFFAOYSA-N 584.721 4.598 0 1 KJAF COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(C(=O)OC(C)(C)C)CC3)c12 117788012 WLPGFXATLLKQGT-UHFFFAOYSA-N 537.016 4.935 0 1 KJAF COc1cc(C(=O)N[C@H]2CCCN(C)C2)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 146039221 YCKNALFHAXXIOL-SFHVURJKSA-N 584.599 4.758 0 1 KJAF Cc1cc(C(F)(F)F)nc(OC2CCCC2)c1CNC(=O)[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1 146315445 DGZRVBPZZBKYCP-CQSZACIVSA-N 517.545 4.661 0 1 KJAF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c([125I])c2)c(I)c1)C(=O)O 150340410 XUIIKFGFIJCVMT-SUXPHOQTSA-N 774.873 4.557 0 1 KJAF in-vitro O=C(NCCCC[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)OCc1ccccc1 164351842 RGOJVCJCFYLDKE-ZPGRZCPFSA-N 691.829 4.759 0 1 KJAF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169305408 AZFBLLCNOQPJGJ-VXKAIPLVSA-N 847.019 4.749 0 1 KJAF CCCc1cnc(N2CCC([C@@H]3Cc4c(F)c(C5=CCN(S(=O)(=O)CCC)CC5)cc(F)c4O3)CC2)nc1 169337186 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O=C(N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 27107394 WRWHDTLTHYARJW-LETQFEAESA-N 535.685 4.763 0 1 KJAF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1 27647756 BNIXNHYHBPXENI-LJAQVGFWSA-N 517.589 4.913 0 1 KJAF CC(=O)N[C@@H](C)C(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl 27655819 FIGSBZVTOUAGLI-LBPRGKRZSA-N 528.234 4.778 0 1 KJAF COC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc3cccc(c23)C1=O 27885287 YGCPSXMSPDEGJI-DKWHRJCPSA-N 655.792 4.567 0 1 KJAF Cn1cnc(CCNC(=O)[C@@H]2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)NC2CCCCC2)c1 28569217 CSHPNTOXXBGLLQ-MFMCTBQISA-N 669.068 4.806 0 1 KJAF COc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@H](C(=O)N[C@@]2(Cc3ccccc3)CNC2=O)C(C)(C)C)c(OC)c1OC 28820084 PFUYVZWYPPHDTL-XDXSIIOJSA-N 736.866 4.533 0 1 KJAF O=C(O)CC[C@@H](NC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCCc1ccccc1 29218034 IWRBUMHMOCLXHF-VSGBNLITSA-N 673.638 4.763 0 1 KJAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)CC1 42834743 HMQKUUULPUCLGV-FCLIQBFMSA-N 566.529 4.800 0 1 KJAF in-vivo CC(C)CNC(=O)c1ccc(-c2ccc(-c3ccoc3CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1 42834749 WLBRATSWGHWZND-UHFFFAOYSA-N 554.603 4.726 0 1 KJAF C[C@@](Cc1ccc(Oc2cc(N3CCN(c4ccccc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O 43016143 RIVZVTRQQCXZHU-PMERELPUSA-N 525.609 4.643 0 1 KJAF CCCCCn1cnc2cc(C(=O)NC[C@H]3O[C@@H](n4cnc5c(NCc6ccc(Oc7ccccc7)cc6)ncnc54)[C@H](O)[C@@H]3O)ccc21 49898706 YBYWMMGZUOAFMM-BEGXHNNXSA-N 662.751 4.820 0 1 KJAF CN(C)c1ccc([C@@H]2C(c3ccccc3)=NN(c3cccc(Cl)c3)C23C(=O)OC(C)(C)OC3=O)cc1 64516434 RZBDJMSMWMBCIF-HSZRJFAPSA-N 503.986 4.989 0 1 KJAF CC(C)(CNC(=O)c1cc2ccccc2o1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1 64560532 PDKNEQOYWGQIFI-UHFFFAOYSA-N 505.571 4.984 0 1 KJAF Nc1cc(CN2CCC(F)(C(=O)N3CCC(N4Cc5ccccc5-c5ccccc5C4)CC3)CC2)ccn1 68200704 NEPGOHXZJPYLLQ-UHFFFAOYSA-N 513.661 4.642 0 1 KJAF CCCCOC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82081108 UHWGZDXNSHTYMU-DEOSSOPVSA-N 500.551 4.722 0 1 KJAF COc1cc2nc(NCCCCNC(=O)CCc3ccc(F)cc3)nc(NCc3ccco3)c2cc1OC 82119844 WIEFNYXRBFMXBT-UHFFFAOYSA-N 521.593 4.932 0 1 KJAF C=C/C(C)=C/C[C@]1(C)[C@@H](C)C[C@@H](OC(=O)c2ccc(O)cc2)[C@@]23C(=C[C@H](O)C[C@@H]21)[C@H](OC(C)=O)O[C@H]3OC(C)=O 95099050 CIQOXQMVAFIWID-XKXWVSPASA-N 554.636 4.588 0 1 KJAF biogenic,in-vitro COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cccc(C)c2)CC1 95599519 RYJJLUIBNDVHBM-MUUNZHRXSA-N 606.720 4.938 0 1 KJAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95771119 SGJCLLALMNZBRX-ZLFFOLKFSA-N 666.841 4.759 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95822365 ZCAOAHPFTIOTOW-BMIZSLGGSA-N 723.861 4.882 0 1 KJAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95900608 NKIFYSADZLZERH-TUAUZHGTSA-N 526.633 4.793 0 1 KJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 100784168 SYUYZPNEOBRDLE-BGOPUYRJSA-N 590.842 4.575 0 1 KJAF endogenous,in-man CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 104382830 KFYBNEGPFHVEAC-WXMANCQVSA-N 611.183 4.785 0 1 KJAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1Cc1ccccc1 104384399 OMDDUQIRDRDCSZ-SAGZVVGQSA-N 574.766 4.734 0 1 KJAF O=C(NCCN1CCOCC1)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)CCc1ccccc1)CC1(CCCCC1)O2 104430565 LXNAPFHTTYQFNQ-JGCGQSQUSA-N 630.830 4.749 0 1 KJAF COc1ccccc1CC(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2 104489947 BRUKRTUITXJRQS-WJQRCLFPSA-N 504.671 4.851 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(C(C)(C)C)cc3)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 104615136 KCGRFDOPVQFJIL-XZWHSSHBSA-N 587.717 4.722 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccc(C(C)(C)C)cc3)N(C(=O)CN(C)C(=O)c3ccccc3)C2)c1 104619692 NFGORRAMCWNCOT-XZWHSSHBSA-N 571.718 4.567 0 1 KJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCc3cccc(OC)c3OC)co2)cc1 104943375 UIPLEGWDKLCYTA-AREMUKBSSA-N 612.749 4.560 0 1 KJAF CCN(CC)CCCNc1nc(NCCCNC(=O)CSC(=S)c2ccccc2)nc2cc(OC)c(OC)cc12 105121175 UNLNDWOHTNSTAZ-UHFFFAOYSA-N 584.812 4.818 0 1 KJAF NCCCC[C@H](NC(=O)c1ccc2c(c1)nc(Nc1ccc(Cl)c(Cl)c1)n2Cc1ccc(F)cc1)C(N)=O 105222173 PVXCFXDMLVGMQI-QFIPXVFZSA-N 557.457 4.987 0 1 KJAF CC1CCN(C(=O)[C@H](CCc2ccccc2Cl)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 115898929 UQZIJONPFBRSEK-FQEVSTJZSA-N 518.894 4.767 0 1 KJAF N=C(N)NCCC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2Cl)CCN(CC(c2ccccc2)c2ccccc2)C1=O 118695288 BQDYRGULYZIWNJ-FMDWORLUSA-N 621.613 4.777 0 1 KJAF O=c1c(O)c(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@]1(c2ccc(O)cc2)C[C@H]3c2c(O)cc(O)cc2O1 146906075 PILGQGCHRRYASY-PBYQXAPXSA-N 540.480 4.853 0 1 KJAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCCN(c4ncccn4)CC3)nc12 148049194 CBKAGVQZYLHGCJ-UHFFFAOYSA-N 615.624 4.832 0 1 KJAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(Nc3cc(Nc4cccc(Cl)c4)nc4c(/C=C5\NC(=O)NC5=O)cnn34)c2)CC1 164688579 UJKVRHBEXRRDPF-IWIPYMOSSA-N 658.119 4.743 0 1 KJAF CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 169357685 ZDTLZVWKRRKPDB-RFTKNUDSSA-N 566.714 4.525 0 1 KJAF Cc1cc(=O)c(O)cc2c1C[C@@H]1C[C@@H](O)[C@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@@H]3CC(C)(C)/C=C\C[C@@]1(C)O2 169363676 BWTQHPFSWXJOGP-HRBSSMGRSA-N 548.676 4.882 0 1 KJAF O=C(O)CCNC(=O)c1nc(-c2ccccc2)c2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O 169711002 ASHSBOVJZXZVOH-UHFFFAOYSA-N 519.557 4.689 0 1 KJAF CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]3(OC2(C)C)[C@@](C)(O)C[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 238774165 SMGLFASKXOHYCG-NAFLHPAGSA-N 714.764 4.865 0 1 KJAF CC[C@@]12C[C@H]3C[C@@]4(CN5c6ccccc6[C@@]6(CCN(C[C@H]7O[C@H]71)[C@@H]26)[C@H]35)CN1CC[C@]23C(=C(C(=O)OC)C[C@@]5(CCO[C@@H]45)[C@H]12)Nc1ccccc13 255197695 BCFNGCHELGNCOO-DXTJESGOSA-N 672.870 4.832 0 1 KJAF CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3CC[C@]4(C)[C@@H](CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)CC(C)C)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@H](C)OC(=O)CC(C)C)C3)C[C@H]2OC)O[C@H](C)[C@H]1O 255285210 YTTCPXKWLBDQBN-LPPCLNKASA-N 841.089 4.967 0 1 KJAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(N2CCCCC2)cc1 261172556 UBLOWVVYFMMWMS-YOCNBXQISA-N 517.718 4.508 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 299886809 XUNQZCNQPVHSIV-FZPFXXBJSA-N 712.885 4.878 0 1 KJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(C(F)(F)F)cc5C(=O)O)[nH]c4c3)cc2)CC1 587109973 YZEWNKVNERYPSS-UHFFFAOYSA-N 537.542 4.947 0 1 KJAF CC(C)(C)[C@]1(CSc2nc(-c3ccccc3)cs2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587318139 GMINCAURYKTKBE-HXRTVHGLSA-N 707.823 4.597 0 1 KJAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OCC5c6ccccc6-c6ccccc65)[C@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587438776 RBWQVZSZLXWYHD-DGSRHXEISA-N 551.595 4.926 0 1 KJAF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1F)(C(C(=O)OCC)C(=O)OCC)CC2=O 587468683 YXOZSVAJSVYHPK-VWLOTQADSA-N 537.378 4.849 0 1 KJAF CCOc1ccc(-c2nn(C(=O)c3cccc(I)n3)c(=O)c3ccccc23)cc1OCC 587671835 SKDNAXRXQSULNS-UHFFFAOYSA-N 541.345 4.549 0 1 KJAF CCOC(=O)[C@@H]1OCCN(C(=O)OC(C)(C)C)C[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)c1ccc(C(F)(F)F)cc1 962670606 HALVQOSHJJRJHC-SETSBSEESA-N 622.637 4.815 0 1 KJAF O=C(O)CCCc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1 962957717 CMAYROUHRBCIAF-JIPXPUAJSA-N 529.923 4.615 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cccc(OCCC(=O)O)c1 962995953 PSEHTEMWHSOTGA-GDLZYMKVSA-N 537.996 4.958 0 1 KJAF 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788.733 4.874 0 1 KJAF COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1C[C@H](C)N[C@H](C)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 150598430 WNCJWMBZJAIJFT-ZSLJHSAZSA-N 647.842 4.597 0 1 KJAF CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(/C=C/S(=O)(=O)Cc4ccccc4)cc32)c1C 169323175 DXHHDSNSCOROIW-CNZVOFPNSA-N 560.720 4.782 0 1 KJAF CO[C@H]1[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@H](C)C[C@H]1OC 169354741 SVSFCSOFEPJFSF-SZMPBBJSSA-N 560.688 4.979 0 1 KJAF COc1ccc(CCCCNC(=O)c2coc([C@@H]3[C@H]4CC[C@@H](O4)[C@@H]3Cc3ccccc3CCC(=O)O)n2)cc1 169367157 SHQBTFGWYKSCSE-JGOFXRRVSA-N 532.637 4.957 0 1 KJAF C[C@H](C(N)=O)c1ccccc1CCc1nc(Nc2ccc(C3CCN(C)CC3)nc2)ncc1C(F)(F)F 211046126 REAOQNNUCIZGFO-KRWDZBQOSA-N 512.580 4.817 0 1 KJAF COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N1C(=O)C(CC(C)C)=C(c2ccc(OCC=C(C)C)cc2)C1=O)C(C)C 220607386 UARJDFBSFQZSON-BDYUSTAISA-N 540.701 4.929 0 1 KJAF CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)=C[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@@H](OC(C)=O)[C@@H](C)C=CC1(C)C 254134108 LCHGAQCFENCJPB-SFJDTDHCSA-N 642.742 4.504 0 1 KJAF CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4C[C@@H](OC(C)=O)[C@]4(C)[C@H](C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 255201137 BWKUNOGCSGHSMJ-UKIHNWIXSA-N 823.030 4.777 0 1 KJAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 255287868 ZVFCKHLBNXUAAD-XBKRDKKASA-N 588.826 4.543 0 1 KJAF NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)Nc2cc(C(=O)O)ccc2F)c1 299870949 XGQPKOMRSPKVIF-UHFFFAOYSA-N 502.477 4.688 0 1 KJAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CCCNC(=O)OCc1ccccc1 299878313 IVGRUJIKZBLQPE-WXWREJFYSA-N 663.860 4.806 0 1 KJAF CC(C)c1ccc(C[C@H](C)[C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3ccccc3NC(=O)[C@@H]2CCCNC(=O)OCc2ccccc2)cc1 299884916 URGGTSLGNLMFRS-NGWURLOXSA-N 697.877 4.975 0 1 KJAF O=C(O)c1cc(Br)cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c12 587109082 XYEBBXPTTQNQNN-AWEZNQCLSA-N 518.311 4.568 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccc(Cl)cc2)(c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 587285923 KEMZZJAHYQQJSF-JKJYKBPCSA-N 781.425 4.569 0 1 KJAF CCOC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332206 CNLBEAPXJGKDLA-LSYYVWMOSA-N 507.514 4.509 0 1 KJAF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc(I)c1O 587737834 HPPXZPGXZHHIBL-XLFHBGCDSA-N 506.153 4.921 0 1 KJAF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1nc(N2CCCCC2)ncc1F 587946638 XXFHRPUIDUFKSN-KZZIAMCBSA-N 882.037 4.577 0 1 KJAF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4c(N)nc(-c5nn(Cc6ccccc6F)c6ncccc56)nc4[nH]1)(C3)C2 587951684 YEPAVHZSCONIOE-MPKZNSERSA-N 552.614 4.688 0 1 KJAF CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1cnccn1 653737507 QGJPUCPFJPXNIT-FFLGCKOCSA-N 684.742 4.513 0 1 KJAF CC[C@]1(c2cnn(C)c2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471283 CVAYMSPEQSPUJD-OFSOJUDTSA-N 508.578 4.729 0 1 KJAF COc1cc(OC)cc([C@@]2(c3ccccn3)c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 962637386 ZQSPKFZHOMCXJK-QCDSWUKFSA-N 532.593 4.840 0 1 KJAF COc1cc2c(cc1OC)[C@@](c1ccccc1CN1CCOCC1)(c1ccccc1OC)N(C)[C@H](C)C2 962638896 XPQKZGSUISDWSL-JPZYQRIQSA-N 502.655 4.713 0 1 KJAF Cc1ccc(S(=O)(=O)n2ccc3c2CCC[C@]32c3cccc4c3C[C@H](CNC(=O)OC(C)(C)C)N2C4)cc1 962642936 VJGGAZGPOYCEAF-RCRUUEGKSA-N 533.694 4.878 0 1 KJAF COc1ccc2c(c1OC)[C@]1(C=C3[C@H]([C@H](O)C[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)C)CC[C@@]34O)[C@@]3(C)C[C@H](O)[C@H](O)C[C@@]13O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684104 YXMFVTIJFITPQK-JXALDLPGSA-N 831.966 4.886 0 1 KJAF CCS(=O)(=O)c1ccc([C@@]2(C)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(Cl)c1Cl 962702583 RTAOSSVWHLEATD-AUUYWEPGSA-N 514.324 4.807 0 1 KJAF O=C(Nc1cccnc1)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1 1772573638 CMVHIAZJRZYWEE-BJKOFHAPSA-N 526.622 4.698 0 1 KJAF COc1ccc(-c2cccc(F)c2F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772619201 HWGYZFJFZCOVSA-UHFFFAOYSA-N 509.490 4.733 0 1 KJAF CC(C)(N[P@@](=O)(OC[C@H](CO)CCn1cnc2c(O)nc(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1 1772623980 JKJRXKJAVXDOSQ-SSATWBMHSA-N 634.630 4.581 0 1 KJAF Cc1cccc(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2 1772636287 QJGNTQJNTNHIGU-CHJDUVSTSA-N 531.678 4.674 0 1 KJAF CC(C)(C)OC(=O)N[C@H]1CCCC(=O)N(CC(=O)N2CC(=O)N(Cc3cccc(C(F)(F)F)c3)[C@@H](CCc3ccccc3)C2)C1 1857597432 VKDJVWWMYPLJPL-SVBPBHIXSA-N 630.708 4.783 0 1 KJAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCN(C(=O)C(C)(C)C)CC4)cc3n2)cc1Cl 1857613979 YTVPCDVYYWXELJ-UHFFFAOYSA-N 528.097 4.689 0 1 KJAF CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(Br)cc(Br)c(O)c3n2)CC1 1857630361 ZQJPNBRUENQDRH-UHFFFAOYSA-N 501.219 4.518 0 1 KJAF CC1=C[C@@H]2C(=O)[C@@]3(C=C(C)[C@@H](O)[C@@]3(O)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C[C@H]1[C@@H]2[C@@]1(C)COC(=O)c1ccccc1 2356437035 FDRULIWGIFRNOO-DGDKRMNGSA-N 556.655 4.545 0 1 KJAF CC1=CC=CC=CC=CC=CC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)CC(=O)C[C@H](O)C[C@H](O)CC(=O)CCCCCCC[C@@H](C(C)C)OC1=O 2356464111 YHVUXVJMFMUNKX-PNPVFIPCSA-N 690.915 4.894 0 1 KJAF COc1cc(C=CC(=O)Oc2ccc(C[C@H]3COC[C@@H]3Cc3ccc(O)c(OC)c3)cc2OC)ccc1O 2356627805 WUMFMXNTYLFVSJ-GOTSBHOMSA-N 520.578 4.790 0 1 KJAF CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 2356761710 WYOAMRMYPCSTIP-VRGZFANBSA-N 635.802 4.843 0 1 KJAF CO[C@H]1C[C@@H](C[C@@H]2O[C@](O)([C@H](O)C(=O)O)[C@H](C)[C@H](OC)[C@]2(C)OC)O[C@]2(O[C@@](C)([C@H]3CC[C@@H]([C@H]4CC[C@@H]([C@@H]5O[C@](C)(OC)[C@H](C)[C@H](O[C@H]6CC[C@@H](OC)[C@@H](C)O6)[C@@H]5C)O4)O3)[C@@H](OC)[C@H]2C)[C@H]1C 2356797406 NWTGGTMLVAWUHF-PSKKXGHOSA-N 961.193 4.596 0 1 KJAF CC(C)[C@H](C)C(=O)C[C@@](C)(O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356867575 WTHDYSLNVYMGSB-JCFMOUPKSA-N 528.752 4.806 0 1 KJAF COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1ccccc1 15937437 RKMHHHQISOYKIS-MHZLTWQESA-N 515.610 4.862 0 3 KJAF CNC(=S)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCCCC3)cc21 758301 KDDPZKXYJGHUFR-MHZLTWQESA-N 564.752 4.533 0 1 KJAF CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 789763 NFVUVUAFFQWKHP-GJZUVCINSA-N 566.743 4.794 0 1 KJAF CCN(CC)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21 13732646 FYVXPNOIPIRXEH-AREMUKBSSA-N 518.017 4.540 0 1 KJAF 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O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95900906 DTKVBNZNKFXGOR-YRSCAGJNSA-N 526.633 4.793 0 1 KJAF CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 96272614 JRYWEKQNCYQQAJ-NKUCUZEISA-N 536.475 4.770 0 1 KJAF CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 98208402 BHSUCGLRVZHATB-UHFFFAOYSA-N 507.516 4.613 0 1 KJAF in-vitro CC(C)C[C@H]1C(=O)Nc2cc3ccccc3cc2C(=O)N1[C@@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 104352191 XCWZPBPTRDIJDF-GTTXMTDLSA-N 570.734 4.660 0 1 KJAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CSCc1ccccc1 104371297 FJFZLCSFXPLNNW-FQLXRVMXSA-N 594.822 4.787 0 1 KJAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1Cc1ccccc1 104381433 JQSQMJKJYAJXNL-LJJYXWLDSA-N 574.766 4.734 0 1 KJAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2F)c(OC)c1OC 104561566 UKHQDYDCDQHJHA-HSECNNOPSA-N 554.659 4.748 0 1 KJAF O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)NCc1ccco1)OCc1ccccc1 104963845 SDBANXITKSITJY-OAQYLSRUSA-N 536.610 4.508 0 1 KJAF COc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1N 118199519 HSARPVRSWGKTBT-UHFFFAOYSA-N 515.374 4.549 0 1 KJAF C[C@@H](C[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1)CC(C)(C)C 164164985 KMCMQBPFROSWFH-QUBLIXHFSA-N 663.860 4.826 0 1 KJAF C[C@H](Cc1ccc2c(c1)OCO2)CN1C[C@@H]2CCCC[C@@H]2[C@@H](C(=O)N2CCN(c3cccc(F)c3)CC2)C1 169322598 IZPMYNCKMYYGDX-OEZPAIJMSA-N 521.677 4.820 0 1 KJAF CN1CCC(=O)[C@@]2(C1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N[C@@]21C(=O)Nc2ccc(Br)cc21 169341675 GJFCQJAUVKHDBO-XPCWZZLQSA-N 516.439 4.616 0 1 KJAF COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCCN(C)C(=O)N4C3)cc(-c3ccccc3)nc2c1 169344330 NWEBFFCAQDQRDE-JHCVIHHVSA-N 598.700 4.874 0 1 KJAF CC(=O)O[C@H]1[C@@H](O)/C(C)=C\[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C(C)(C)[C@@H]1OC(C)=O 169370381 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C[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1)[C@@H](O)c1ccccc1 299875476 DAFAFDRPJVJFOX-IUWRHVCYSA-N 504.627 4.615 0 1 KJAF Cc1cccc2c1NC(=O)[C@H](Cc1ccc(O)cc1)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)C2=O 299878852 JVKLRSTZJIRRPL-YFJAQMBXSA-N 626.798 4.525 0 1 KJAF C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC 299887324 YRDJMPFPXRVVOW-WIDNXDAUSA-N 554.776 4.928 0 1 KJAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cccc(OC)c3)c2)NC(=O)O[C@H]2CCOC2)cc1 473133742 CWARYIKSPWWUJT-RUHGTMQNSA-N 626.772 4.505 0 1 KJAF COc1ccc(Cn2cc(Cn3cnc4c(N[C@H](CO)Cc5ccccc5)nc(Oc5ccc6c(c5)CCC6)nc43)nn2)cc1 473155125 PBTJHHPCKMNMQK-MHZLTWQESA-N 602.699 4.820 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Cl)c(Cl)cnc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586907356 HABHSYGGLRQGPM-DADFUGGYSA-N 606.547 4.662 0 1 KJAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(I)cnc(Cl)c2[nH]1 586938155 VFLJCPAIQCPLQG-ZDUSSCGKSA-N 550.875 4.605 0 1 KJAF COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)c(Br)cc4[nH]3)c2)cc1 586953518 PCESYJXJYCQXOS-MDZDMXLPSA-N 626.533 4.932 0 1 KJAF COC(=O)[C@@]1(Cc2c(C)nc3cccc4c3c2-c2ccccc2C4=O)CN(C(=O)OC(C)(C)C)CCC1=O 587104823 KCDBDQICAVPFGX-PMERELPUSA-N 514.578 4.666 0 1 KJAF COC(=O)[C@]1(Cc2c(C)nc3cccc4c3c2-c2ccccc2C4=O)CN(C(=O)OC(C)(C)C)CCC1=O 587104824 KCDBDQICAVPFGX-SSEXGKCCSA-N 514.578 4.666 0 1 KJAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587202185 GJHXHDQFIBDWKZ-NRFANRHFSA-N 562.526 4.825 0 1 KJAF COc1ccc([C@]2(c3c(N)sc4c3CC[C@H](C(C)(C)C)C4)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 587320505 PLPHEDZFKYUQCL-SQNXYCFQSA-N 759.874 4.643 0 1 KJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CNC(=O)c3ccco3)c(=O)c3ccccc23)c(O)c1 587662504 LHTZKBLQNGZTAI-UHFFFAOYSA-N 516.598 4.839 0 1 KJAF CCOc1ccc(-c2nn(C(=O)c3cc(-c4ccc(OC)cc4)[nH]n3)c(=O)c3ccccc23)cc1OCC 587668483 AXURAWNDVVMYIX-UHFFFAOYSA-N 510.550 4.948 0 1 KJAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c(N3CCN(Cc4ccccc4)CC3)nc12 587796156 PLOWKIOJCFGVFN-DCFHFQCYSA-N 576.514 4.850 0 1 KJAF COC(=O)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc23)c1 653794075 GOVZIFWWQMXLOP-UHFFFAOYSA-N 525.613 4.551 0 1 KJAF COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2[C@@H](COCc3ccccc3)O[C@H](OC)[C@H](OCc3ccccc3)[C@@H]2OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)OC)nn2)nn1 653887817 MPUIPEJTLNTFEA-BGGUQVENSA-N 892.963 4.839 0 1 KJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)cc1 961949314 JAMCYDXQIUJFRR-AIQWNVMPSA-N 672.163 4.711 0 1 KJAF COc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1F 962714824 VYVRKSICGIESLA-HYBUGGRVSA-N 507.411 4.581 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccnn1[C@@H](C)OCC 962991344 UMWYNZLAIWIZDA-CLYVBNDRSA-N 512.006 4.856 0 1 KJAF CCOC(=O)C[C@]1(c2cc(F)c(F)c(F)c2F)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062944 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WGKQKBZVYLWPHU-KNMMQTCFSA-N 650.823 4.628 0 1 KJAF CCCCCC=C[C@H](O)CCCCCC=C[C@H](O)CCCCCCCC(=O)O[C@H](C)C[C@H](O)[C@H](O)C[C@@H](O)CCC(=O)NCCS(=O)(=O)O 2356617982 YTVGOGDBBBAIKT-VVKYJGRVSA-N 721.995 4.661 0 1 KJAF CC(=O)O[C@@H]1[C@H](C(=O)C(C)C)O[C@]2(CC[C@]3(C)C4=C(CC[C@@H]32)[C@]2(C)CC[C@H](O)[C@](C)(CO)[C@H]2CC4)[C@@H]1C 2356669409 ALETZZYJYCHRBL-MSHWYOIVSA-N 516.719 4.993 0 1 KJAF CN[C@H](C(=O)O[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@](O)(c2ccccc2)[C@H](OC)C(=O)N3)C[C@H]1C)C(C)C 2356717134 HXDOHVMCRWLYFS-SFUMYIKYSA-N 550.696 4.591 0 1 KJAF CNCc1ccc(CO[C@@H]2C[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@]34C)[C@](C)(CO)[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356775656 PDTPPVFANKPMSZ-JXLBXFMFSA-N 770.017 4.556 0 1 KJAF CO[C@H]1C[C@@H](C[C@@H]2O[C@](O)([C@H](O)C(=O)O)[C@H](C)[C@H](OC)[C@]2(C)OC)O[C@]2(O[C@@](C)([C@H]3CC[C@@H]([C@H]4CC[C@@H]([C@@H]5O[C@](C)(OC)[C@H](C)[C@H](O[C@H]6CC[C@@H](OC)[C@H](C)O6)[C@@H]5C)O4)O3)[C@@H](OC)[C@H]2C)[C@H]1C 2356797405 NWTGGTMLVAWUHF-NOJPZIOISA-N 961.193 4.596 0 1 KJAF CCOC(=O)c1sc(NC(=O)C2=CC3=N[C@H](c4ccccc4)C[C@@H](C(F)(F)F)N3N2)c(C(=O)OCC)c1C 104032840 NTXXNLNSQGGBDE-RDJZCZTQSA-N 550.559 4.527 0 3 KJAF COc1cc(Br)c(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC 773393 XVZJTXCAZWRBQY-ROUUACIJSA-N 519.367 4.961 0 1 KJAF CC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 789640 AOTCOBVZCXWESB-NDEPHWFRSA-N 537.676 4.505 0 1 KJAF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2OC)ccc1OC 4078560 WAYOWSNOGDFUMZ-YTMVLYRLSA-N 517.626 4.619 0 1 KJAF COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(c3ccc(Br)cc3)CCCO2)C(=O)O)cc1 13442287 DAEPHDSERDJBIQ-HOFKKMOUSA-N 524.411 4.943 0 1 KJAF CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](C)C(=O)O)cc2Br)ccc1O 14969089 GJHNXKYHUKQSDL-LLVKDONJSA-N 515.198 4.965 0 1 KJAF CCCCCC[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C 26169315 WLTRQKQPNCESRC-YJAMSFDDSA-N 531.782 4.763 0 1 KJAF CCCC[C@H](NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O 26404170 UJBPSLIPZUKIFU-MGEAYKBWSA-N 583.774 4.650 0 1 KJAF O[C@H](CSc1ncnc2c1ncn2-c1ccccc1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 27518588 PCKDIIIWLQQYSH-MHZLTWQESA-N 572.685 4.954 0 1 KJAF COC(=O)C1=C(C)N=C(C)N(CCC[C@@H](C)CN2CCN(c3ccccc3C(N)=O)CC2)[C@@H]1c1ccc(F)c(F)c1 27552924 BLFCXMMGSUUVCS-ACSYHNTCSA-N 567.681 4.524 0 1 KJAF O=C(c1cccc2cccnc12)N1CCC(N2CCC(Oc3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)CC2)CC1 27996951 BWMKIVQRZVFYNH-UHFFFAOYSA-N 599.709 4.944 0 1 KJAF CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC 28087576 GWVRRZASHHOARI-UHFFFAOYSA-N 618.778 4.961 0 1 KJAF COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 28095350 HMEXKVHGQGUAHM-UBLLTGQXSA-N 739.955 4.564 0 1 KJAF CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccc(Br)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 28475400 JWJHJVXDRRMAIY-XWODRAHCSA-N 647.607 4.842 0 1 KJAF COC(=O)CN1N=C(c2ccc3nc(C4CC4)n(Cc4ccc(-c5ccccc5-c5nnn[nH]5)cc4)c3c2)[C@H](C)CC1=O 28756879 UTTGGRMHROJJKK-LJQANCHMSA-N 574.645 4.555 0 1 KJAF C[C@@H](CCN1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C 29060705 DLHODBGBXCELJA-QFIPXVFZSA-N 530.704 4.643 0 1 KJAF CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3csc4ccc(Cl)cc34)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O 29563979 WIWAETJMEYEKLK-AHXSUKCRSA-N 733.397 4.866 0 1 KJAF N=C(N)NCCCn1c(C(=O)Nc2cccc3ccccc23)cc2cc(NC(=O)Cc3ccc(O)cc3)ccc21 42877324 INXAOUGHOPVDMG-UHFFFAOYSA-N 534.620 4.807 0 1 KJAF O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2nc3cc(C(F)(F)F)ccc3s2)ccc1N(CC(=O)O)CC(=O)O 58562175 LCSQCWVASNHECE-UHFFFAOYSA-N 695.600 4.530 0 1 KJAF CN(C)c1ccc([C@H]2C(c3ccccc3)=NN(c3cccc(Cl)c3)C23C(=O)OC(C)(C)OC3=O)cc1 64516435 RZBDJMSMWMBCIF-QHCPKHFHSA-N 503.986 4.989 0 1 KJAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)nc23)CC1 66099899 ZFJMLJXZMDIEJI-UHFFFAOYSA-N 527.025 4.634 0 1 KJAF COc1cccc(OC)c1/C=C/C(=O)Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(C(F)(F)F)c1 72173324 AOVBLAGZFIKPBG-UPAUECKQSA-N 672.655 4.954 0 1 KJAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl 73158637 GGJPKPHOWZDYAP-GOSISDBHSA-N 593.969 4.783 0 1 KJAF CCCCOCCCNC(=O)[C@@H](C)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82088046 XTSVKJWHQLYKBH-CYBMUJFWSA-N 509.447 4.821 0 1 KJAF CO/C1=C/C=C(/C)[C@H](C)[C@H](O)[C@H](C)C/C(C)=C\C=C\[C@H](OC)[C@H]([C@@H](C)[C@H](O)[C@@H](C)[C@]2(O)C[C@H](O)[C@H](C)[C@H](C(C)C)O2)OC1=O 83920813 UFIVEZZPJOTNAU-KKQYHIJXSA-N 622.840 4.693 0 1 KJAF in-vitro C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](OC(=O)NCCN(C)C)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 95558135 ONWQVEOWFBANHJ-ZXLGZNBOSA-N 604.873 4.588 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 95570336 DODOMVFYZBDRPB-CYYCZYJVSA-N 653.201 4.554 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95754117 WENJDPFWRANJDZ-SGHJWQDXSA-N 621.666 4.511 0 1 KJAF COc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1 95809488 RRZOLGOGARCUFV-DSRMTXSPSA-N 701.846 4.683 0 1 KJAF COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)O3)cc1 95848136 VBBZVYJQWSZGED-NCXSOUSFSA-N 593.656 4.862 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O1 95857447 VTJNXDUZLOWMHH-YFUNBVQMSA-N 531.738 4.563 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95860438 VNYVSUGQMFYEBM-RJYGXOMWSA-N 534.484 4.694 0 1 KJAF CC1(C)[C@@H]2C[C@H](NC[C@H](O)Cc3ccc(O)c([125I])c3)[C@@H](C/C=C/CCCC(=O)O)[C@@H]1C2 100058752 RCPAWLXQBMAVGJ-LMHNKEGMSA-N 539.471 4.742 0 1 KJAF in-vitro CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(N3CCC(CCO)CC3)nc3ccccc23)CC1 101433067 OLBKJJAKKDUVSP-ZRZAMGCNSA-N 524.706 4.895 0 1 KJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=O)Nc1cccc(SC)c1)CC1(CCN(C(C)=O)CC1)O2 104450537 AHNDOHZTQFRAKX-LEAFIULHSA-N 612.793 4.685 0 1 KJAF Cc1ccccc1-c1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)NCc2ccccc2N)co1 104947312 OIWGNLFHOPZAAB-HHHXNRCGSA-N 569.662 4.744 0 1 KJAF Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 164674035 YSZBOLZCJVHQAU-HPENDQLSSA-N 663.860 4.744 0 1 KJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCCCN4CCCC4=O)cc32)c1 165566976 TVITWLCKUSLEBG-UMSFTDKQSA-N 666.819 4.914 0 1 KJAF CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1 168402212 FMCDUOZRLRGBOF-VNXMGFANSA-N 544.490 4.732 0 1 KJAF CC(=O)N1CCN(CN2C(=O)S[C@H](N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(Cl)cc3)C2=O)CC1 169298830 ZRJSAMQFKVACIJ-IAPPQJPRSA-N 562.095 4.787 0 1 KJAF CCCN1CC[C@H](NCc2ccc(SC)cc2)[C@@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)C1 169358807 JGMQOJSHZALBEB-SVBPBHIXSA-N 634.769 4.544 0 1 KJAF C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCCN4CCOCC4)nc32)cc1 220413574 FRJDZSFZHJQXRU-UHFFFAOYSA-N 633.149 4.631 0 1 KJAF COc1ccc(COC[C@H](C)N2C[C@@H](C)[C@H](CN(C)S(=O)(=O)c3ccc(F)cc3)OCCCC[C@H](C)OCCC2=O)cc1 299834551 JTUVOFSMVUNDIH-OLHJXYGRSA-N 622.800 4.889 0 1 KJAF COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2C[C@@H]3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O 299845826 INDUNANCUDNZJY-MXPIHRAYSA-N 514.615 4.662 0 1 KJAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)OC(=O)C[C@@H](OC(C)=O)[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3[C@H]3COC(=O)C3)[C@]12C 299848094 HJPHEKIKOJMFTJ-JFDZVYERSA-N 530.658 4.534 0 1 KJAF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)c3)cc2)c1 586881007 SFFNNBVOHLJDND-UHFFFAOYSA-N 558.524 4.905 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCC[S@@](=O)c3ccc(Br)cc3)nc1-2 586957631 AEULICOGEJVNHQ-LDLOPFEMSA-N 605.497 4.989 0 1 KJAF 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C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(C)C2)c(Cl)c1Cl)C(F)(F)F 1911572848 XKAZLMDCJXONIL-LBPRGKRZSA-N 645.553 4.719 0 1 KJAF Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@@H](O)[C@H]3O)cc(C(=O)O)cc2c1O 2356368496 LJEGDSQKBJTWOY-KNTXZPHWSA-N 812.909 4.738 0 1 KJAF CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@H]1COc2ccccc2O1 2356577837 UCOPJARRKFYEKZ-DUBBYMSWSA-N 645.753 4.646 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 2356763809 SMDAEYBPONUHDO-KCWPFWIISA-N 645.782 4.762 0 1 KJAF COc1cc(CCC(=O)[C@H](O)C(=O)C[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc([C@H]2C3=CCNC(N)=C3C=C[C@]2(CO)Cc2ccc[nH]2)c1O 2356863694 USHWNJBMEDWBSE-UWNUGTIISA-N 643.825 4.732 0 1 KJAF O=S(=O)(O)[C@H](CC=C[C@H](O)c1ccc(O)cc1)CCc1ccc(OC2(c3ccccc3)CCNCC2)cc1 2356876434 ZKKZEODIOLXGMJ-WDYNHAJCSA-N 537.678 4.919 0 1 KJAF CCCCNC(=O)[C@@H]1C(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1C(=O)C1CCN(C(C)=O)CC1 103050262 RMKDHZDPRBJAGM-VWLOTQADSA-N 528.575 4.716 0 3 KJAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1OC 773493 WCYOXNKQZCCFLX-HXUWFJFHSA-N 506.530 4.507 0 1 KJAF O=C(NCc1ccc2c(c1)OCO2)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 8681998 FYZSDTNEMGBYGG-BJKOFHAPSA-N 540.322 4.518 0 1 KJAF CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 8830779 HJYYPODYNSCCOU-QXJMYMIESA-N 697.778 4.754 0 1 KJAF O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(Cc2ccccc2)N1Cc1ccc(O)cc1 14908121 SQFKCAMRRRAISM-FIRIVFDPSA-N 523.633 4.925 0 1 KJAF C[C@](CCCN1C(=O)c2ccccc2C1=O)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1 26148758 MDCHPRVKZQCBGN-BMUHGMPLSA-N 557.691 4.731 0 1 KJAF CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(CC(=O)c3ccccc3)CC2)n1 27632493 WHBXFIZUXGGOSG-UHFFFAOYSA-N 600.167 4.959 0 1 KJAF Cc1ccc(NC(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1Nc1nccc(-c2cccnc2)n1 28397545 CRBPYJDRXMZLIH-UHFFFAOYSA-N 508.630 4.982 0 1 KJAF C=C/C(C)=C/C[C@@]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](C)CC)C=C3[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 28525781 FGGPIWICAGRSLN-USRCNWGISA-N 518.647 4.615 0 1 KJAF CC(C)NC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)NCc1cccnc1 28569272 WLPWQYIANXQUAR-XNMGPUDCSA-N 611.972 4.501 0 1 KJAF CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cc2cc(F)ccc2[nH]1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 28819928 LKQNZSPFYVTILM-XGSRTJENSA-N 748.941 4.809 0 1 KJAF CCN(CC)C[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 36284765 QTJSMJTVECGMBP-SLGZMBILSA-N 608.271 4.517 0 1 KJAF C[C@H]1CC[C@@H]2OC(C)(C)[C@H](O)CC[C@@]2(C)[C@]12C[C@H](O)[C@@H]([C@@]1(C)CC[C@@H]3OC(C)(C)C(=O)CC[C@]31C)O2 42852736 JFTRZCAXXYMBGB-OVSCOPMZSA-N 506.724 4.963 0 1 KJAF CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)(C)C)o1 43524324 IWXHPRDVQOTEBD-SFHVURJKSA-N 538.567 4.866 0 1 KJAF Cn1c(Nc2nnc(C3CC3)s2)nc2cc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc21 49605408 NRRQUJCIWDPFNO-UHFFFAOYSA-N 547.670 4.868 0 1 KJAF COC(=O)[C@H](CCSC)NC(=O)c1ccc(OC[C@H]2COc3ccccc3O2)cc1-c1ccccc1OC 49771270 OKJNRGJUTAAAGD-RDPSFJRHSA-N 537.634 4.606 0 1 KJAF COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)c(Cl)c3)cc21 59718133 LKYASXOUVATNQK-UHFFFAOYSA-N 521.378 4.704 0 1 KJAF O=C(O)/C=C/c1ccc(-c2ccc(OC(=O)COCCOCCOCC(=O)O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1 68207291 OAJIFPJXIMLQSO-FPYGCLRLSA-N 578.658 4.959 0 1 KJAF Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3C)CC2)c1C 72106310 LOEOVYVJSVWZOO-MUUNZHRXSA-N 541.671 4.517 0 1 KJAF COc1ccc(C2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N2C(=O)CN2CCN(C)CC2)c(OC(C)C)c1 72114415 OXWNHEKAXAWHDU-CONSDPRKSA-N 526.681 4.801 0 1 KJAF Cc1cc(C[C@@H](CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12 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SASWSEQJAITMKS-PALUDMOBSA-N 930.205 4.703 0 1 KJAF Cc1noc(C2(Cc3ccc(F)c(Nc4cc(C)[nH]n4)n3)CCN(C(=O)c3cccc(Cl)c3F)CC2)n1 223393759 GBLWEKVVBOPDQK-UHFFFAOYSA-N 527.963 4.896 0 1 KJAF CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 255201317 BZOUPWOJYDCEDO-WXQYHOTISA-N 821.058 4.872 0 1 KJAF CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)[C@H]1CCCN1 263593097 AWSZAKCFFVUULY-FAPYIGKOSA-N 577.766 4.934 0 1 KJAF CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCC(N)CC4)c4ccc(C)cc34)cc2)c1C 299827526 GENRFUBUGXWJNT-UHFFFAOYSA-N 540.668 4.629 0 1 KJAF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 299877492 HJYYPODYNSCCOU-XNZPRMJSSA-N 697.778 4.754 0 1 KJAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 299879621 KZDQGGTZPMELNJ-HGLPBTONSA-N 558.719 4.789 0 1 KJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)c3cccnc3SC)C2)c1 299880121 LSRRGTHODUKAAM-MQVPCNEGSA-N 523.630 4.629 0 1 KJAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 299884761 UKMOKFHMIBZOEU-ONDZYYNLSA-N 545.680 4.630 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(Br)c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586907009 GQHQDIMXNMWIRB-QIJKNCKESA-N 615.565 4.723 0 1 KJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)[nH]c2c1 586911796 TVOSAQADIFAKMO-HJHZUHLZSA-N 721.873 4.770 0 1 KJAF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c(S)nc(S)nc3[nH]2)ccc1Cl 586947874 AWLFTDPXUWLQAD-UHFFFAOYSA-N 558.892 4.823 0 1 KJAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586964361 BAYANQNEIBLVQW-UHFFFAOYSA-N 576.630 4.839 0 1 KJAF CSc1sc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(I)c1S(=O)(=O)C(C)C 587183608 ZGWSMPACBRLDPB-UHFFFAOYSA-N 536.438 4.571 0 1 KJAF CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6cccc7c6c(c5C[C@]4(C)[C@H]3C(=O)C[C@@]21C)CC7 587216185 VPAHMNCGHRDZSN-GAGFVRQRSA-N 513.634 4.558 0 1 KJAF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1)[C@@H](C2)C3=O 587433742 VNFHZULKARUIMV-MKGJDZFWSA-N 529.589 4.907 0 1 KJAF Cc1c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)nnn1Cc1ccc(Br)cc1 587540010 GRFPGVYEPBXXSY-BWKNWUBXSA-N 506.356 4.980 0 1 KJAF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc(I)c1OC 587570211 NKLRVRVYHVAPIQ-RXVVDRJESA-N 504.276 4.717 0 1 KJAF CCOC(=O)C1([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CCN(C(=O)OC(C)(C)C)CC1 587584577 YRLGORHKSDKXJU-KDYSTLNUSA-N 511.571 4.693 0 1 KJAF CCOC(=O)[C@@]12CC[C@@H](CN(Cc3ccccc3)C1)[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587772346 HHTAZNJGGVUCKV-XCGMLYCLSA-N 501.440 4.793 0 1 KJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2[nH]cnc2C(=O)Nc2ccccn2)N1 587795450 XCPCZAUVOMFDRE-ODCWNRFASA-N 506.379 4.785 0 1 KJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(C(F)(F)F)ncc3[nH]2)cc1 587953316 JUAQDKBNQJWXGQ-SFTDATJTSA-N 527.455 4.802 0 1 KJAF Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CN3CC(O)C3)cc2)C(=O)c2ccc(O)cc2O)cc1 653757392 OBPKOMGRZGMZGW-UHFFFAOYSA-N 531.012 4.540 0 1 KJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cccc(OCc2c(F)cccc2Cl)c1 961789640 UBPLSIGHVZGILC-OWHBQTKESA-N 616.089 4.839 0 1 KJAF Cc1ccc([C@@]2(c3ccccc3I)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)nc1 962657532 CCIDEIISTLLSOQ-SXOMAYOGSA-N 549.412 4.933 0 1 KJAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c(O)c2C(=O)O1 962977631 ZSRRVHKEJOXDFL-ALEULYHTSA-N 649.096 4.552 0 1 KJAF CC[C@H](OC)[C@@H](C)[C@H]1C[C@@H]1[C@@H](O)[C@@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C 1857626519 YFZBYVJCPIOXNW-SFLICYJTSA-N 564.760 4.515 0 1 KJAF CC(=O)O[C@H](C(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)C(C)=CCC[C@@H]2[C@](C)(C=CC2=CC(=O)OC2)[C@]1(C)O)C(C)C 2356335551 ACMQMVLCJMBSBV-NDUONFOWSA-N 594.701 4.884 0 1 KJAF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)O)[C@H]4C[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C 2356381007 XVGKZICNJDERSU-XBJWZHJYSA-N 672.881 4.914 0 1 KJAF CC[C@@H]1CCC[C@H]([C@H](O)C[C@H](O)CCc2ccc(O)c(O[C@H](C[C@H](Cc3ccc[nH]3)c3cc[nH]c(=N)c3)[C@H](O)CO)c2)CC1 2356404433 NLUUANSJWBKQCI-ROLASWEWSA-N 609.808 4.696 0 1 KJAF CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](c2c(O)nc3ccccc3c2O)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)C1 2356421687 QYKATIFVOCJCRG-KHFVBONFSA-N 660.768 4.547 0 1 KJAF CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]12CO 2356479722 BKBHDJLHSWOMFP-HLDPUYARSA-N 588.826 4.543 0 1 KJAF CC[C@H](C=C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@H]4[C@@H]3CC[C@@H]21)C(C)C 2356597028 RXZNBTCJJSPLKF-DFSHPQCOSA-N 544.773 4.765 0 1 KJAF COc1ccc(NC(C)=O)cc1NC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 2356644133 UFCGWNLJWZEMJY-ZOYWYXQUSA-N 646.741 4.905 0 1 KJAF OC[C@H]1O[C@H](Oc2c(O)cc3c(c2O)[C@H](c2ccc(O)cc2)[C@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H](c4ccc(O)cc4)[C@@H]32)[C@H](c2ccc(O)cc2)O5)[C@@H](O)[C@H](O)[C@H]1O 2356688677 JCTCOEJDOHBILP-KJSYNYMVSA-N 858.849 4.934 0 1 KJAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C(C[C@@H]4CN5CC[C@]67C(=C(C(=O)OC)C[C@]8(CCO[C@H]48)[C@H]56)Nc4ccccc47)=CC[C@](CCO)(C1)[C@H]23 2356719499 ZVTUFLSBMBAUNU-JSYJKLQJSA-N 716.879 4.975 0 1 KJAF CC1(C)C[C@H](O)[C@@]2(C)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 2356827902 IQMCITRLSFPOQJ-VUXSBIGDSA-N 604.869 4.964 0 1 KJAF CC[C@H](C)NC(=O)c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(NC(=O)c2ccc(Br)o2)c1 251384747 ULCMRAQSHQTUKZ-SCTDSRPQSA-N 553.457 4.608 0 3 KJAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)cc1 769721 WNYDVCACWSDYOU-ANJVHQHFSA-N 531.028 4.763 0 1 KJAF O=C(NCCCCN(CCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1)c1ccccc1 13438594 HYAIONDADCANQM-JGCGQSQUSA-N 540.752 4.974 0 1 KJAF CN1CC[C@H](CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(-c5ncn(C)n5)cc34)CC2)C1=O 13493020 NLEVDCFBQNJLSW-OAQYLSRUSA-N 500.622 4.613 0 1 KJAF CCN(CC)C(=O)CN1C(=O)[C@@H](NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21 13732652 QEBHWAQMBBGXPY-AREMUKBSSA-N 518.017 4.540 0 1 KJAF CCCCc1ncc(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2ccccc2)n2cccc2C(=O)O)cc1 13828002 GRBUICWYQXVYKZ-DEOSSOPVSA-N 514.582 4.894 0 1 KJAF COc1cc2c(C)c3c(c(O)c2c(OC)c1Cl)C(=O)[C@@H]1CCc2cc4cc(C)[nH]c(=O)c4c(OC)c2[C@@]1(O)C3=O 14300154 OTPGVWCTROIMAO-BEIWTESXSA-N 563.990 4.512 0 1 KJAF biogenic CC(C)(C)C(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O 14962241 OJNGDXHIQXVXSQ-GPGFFOLZSA-N 575.493 4.568 0 1 KJAF C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O 15969919 BSYNXZQHDXQBTG-VPUSJEBWSA-N 506.562 4.575 0 1 KJAF biogenic Nc1ncnc2nc(-c3ccc(N4CCC(COC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12 26826279 SLAIUHSQBNDJEU-UHFFFAOYSA-N 576.499 4.906 0 1 KJAF CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c([nH]c6ccccc6c5=O)[C@@H]4c4ccc5c(c4)CCO5)o3)cc2)CC1 27520493 ABOHIXOOXRYIFZ-XIFFEERXSA-N 600.675 4.856 0 1 KJAF Cc1ncc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)nc1C 27708005 FJFXTHFCGKUXMS-ZYXDSXQBSA-N 695.865 4.671 0 1 KJAF CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2 28462315 ARFBDECCXOFCBN-KULMNKMISA-N 582.805 4.687 0 1 KJAF O=C(O[C@@H]1CC[C@@H]2CCC[C@H]1N2S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1 28827265 NAVFWCKQAIOHRB-QPTUXGOLSA-N 510.100 4.501 0 1 KJAF CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O 28880644 IYNNJMRCPJPTMI-ZEQRLZLVSA-N 580.751 4.760 0 1 KJAF CNC(=O)c1cc(C(F)(F)F)cc(C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 28956899 HOHDREAFZFNJEI-UHFFFAOYSA-N 505.806 4.879 0 1 KJAF O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)c1ncc(CCCc2ccccc2)[nH]1)c1cccc(F)c1 28978072 AYYVCIVIOZHWEO-RRPNLBNLSA-N 596.706 4.718 0 1 KJAF O=C(O)CC[C@H](NC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCc2ccccc2C1 29213725 IPMHDUBMOPQXIZ-URLMMPGGSA-N 685.649 4.989 0 1 KJAF CCCCOCCOC(=O)C1(C(=O)OCCOCCCC)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29558292 KJCHKGANNQGNTF-KCWPFWIISA-N 622.155 4.782 0 1 KJAF CCN1CCN(C(=O)N[C@H](C(=O)N(C)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2cccs2)C(=O)C1=O 49710303 XHGQZWTUWHSLCU-QHCPKHFHSA-N 572.609 4.534 0 1 KJAF COc1ccc([C@H](CCCN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC 49723002 DCILHRAUYUGNNL-GJZUVCINSA-N 542.680 4.663 0 1 KJAF CCNc1nc(NCC(C)(C)CNC(=O)COc2cccc3ccccc23)nc2cc(OC)c(OC)cc12 82119898 RKMYKFXZDGYZBC-UHFFFAOYSA-N 517.630 4.865 0 1 KJAF CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc(C(=O)Nc2nccs2)c1 84615544 FTAUVKBULYPEQD-UHFFFAOYSA-N 529.640 4.554 0 1 KJAF OC[C@@H](Oc1ccccc1)[C@H](NCCn1cnc2c(NCc3ccccc3)ncnc21)c1ccc(Cl)cc1 84724565 LWLDTPJBSLSUFU-CLJLJLNGSA-N 529.044 4.863 0 1 KJAF C[C@@H](O[C@H]1CC[C@]2(CN[C@H]1c1ccccc1)NC(=O)NC2=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 84757021 ALZWWVZALKALBV-IKBCZRQUSA-N 515.454 4.873 0 1 KJAF in-man CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CNC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O 95558490 XTXPLOXBIYADOP-DUJBSOEPSA-N 658.965 4.991 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(cccc2N(C)C)C1=O 95568275 KBWKSVZPOQKHGN-RLPNJSHFSA-N 517.670 4.897 0 1 KJAF Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95734974 RIEPFGYATXCXRE-FYQCMVGJSA-N 555.672 4.734 0 1 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521.221 4.919 0 1 KJAF CC(C)CC(=O)N[C@H](CSCC(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)Cc1ccccc1 27986776 VEEQHWGKBJRMCG-ZWDYZTTJSA-N 668.945 4.622 0 1 KJAF CN(C)Cc1ccccc1-c1ccc(C(=O)N[C@H](CC(=O)Nc2ccc(Br)cn2)C(=O)N2CCCCC2)cc1 28346339 WVDHICHMHDMFMK-AREMUKBSSA-N 592.538 4.712 0 1 KJAF COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2ccccc2)NC(=O)C(C)(C)N)cc1 28978006 LJTZGMFMAQPASO-MUUNZHRXSA-N 536.680 4.739 0 1 KJAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 29472625 CUKAUEXJVJXEDL-YQYWCZHNSA-N 667.803 4.924 0 1 KJAF O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cn(CCO)cc(-c2ccc(F)cc2)c1=O 40380273 QBTATHILVDSJQY-UHFFFAOYSA-N 502.477 4.707 0 1 KJAF COc1cc(-c2nc(NCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC 40846434 KIUIPBXOOFZATE-UHFFFAOYSA-N 514.582 4.590 0 1 KJAF CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCC(=O)n4cccc4)c3)nn2C[C@H](O)CN2CCC(C(C)(C)O)CC2)C1 44460358 YSYHOHUVRPHVAQ-XMMPIXPASA-N 647.764 4.551 0 1 KJAF in-vitro CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccco1 49881454 YGASMTNLTDWIAV-SHTGXHFHSA-N 510.583 4.966 0 1 KJAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(CCc3ccc(Cl)cc3)ccc2n1 59715401 ZASXNSSSOJQGOZ-SANMLTNESA-N 532.980 4.591 0 1 KJAF CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCNC(C)=O)C(=O)c1ccc(C)cc1 72118499 DAUZHEADUMNYDL-RUZDIDTESA-N 516.667 4.934 0 1 KJAF Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2cccnc12 72122716 BLWSTOKILHXFGZ-MUUNZHRXSA-N 507.638 4.882 0 1 KJAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCN(c2ccccc2Cl)CC1 73169319 PKGLZVANLVOORK-HSZRJFAPSA-N 515.000 4.996 0 1 KJAF O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N[C@H](c1ccc(Cl)cc1)c1ccccn1 82157631 KDGUPYLLLHYBFC-RUZDIDTESA-N 503.006 4.655 0 1 KJAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O 85629392 BHOILOSWABPXEA-UWQCJCJPSA-N 542.673 4.810 0 1 KJAF biogenic,in-vitro CCN(CC)S(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(-c4ccc(NC(=O)NC)cc4)c3)n2)c1 95578446 DTNXNLFOABWGKC-UHFFFAOYSA-N 531.642 4.731 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2cc(-c3ccncc3)ccc2S1(=O)=O 95604371 KIDRWDWBDFHCPA-HHJKRLRDSA-N 592.640 4.700 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O 95772895 XPVLZSIGKXLMKB-VUKRRIEASA-N 695.323 4.737 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@@H]1CN(C)CC1CCCCC1 95847158 KBZQIAXZFNHUTI-YHGPEZAFSA-N 566.699 4.792 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 95862627 BETMRPFKYDXCSX-HIRWGAFWSA-N 578.641 4.520 0 1 KJAF CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C3=NCCO3)n(Cc3ccccn3)c2c1 96172128 MGJAWFRPRHHYON-UHFFFAOYSA-N 504.537 4.857 0 1 KJAF CC(C)CN1C(=O)[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)S[C@H]1c1ccccc1 103267595 RTTGRSJIYOWQBV-SQHAQQRYSA-N 506.672 4.714 0 1 KJAF COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)c1 104399599 UOOBQFGBYZKPGY-SSEXGKCCSA-N 604.792 4.597 0 1 KJAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)/C=C/c1ccccc1OCC 104476721 UPSSVWJZRGOACD-XVBPIZCESA-N 508.659 4.608 0 1 KJAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2cccc(OC)c2OC)cc1OC 104486720 IRJWKNWDRGARBN-DHLKQENFSA-N 583.081 4.533 0 1 KJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 104523535 IBOUXNVYELTOEQ-RACKDBBVSA-N 540.704 4.935 0 1 KJAF CCCCO[C@@H]1C[C@@H](C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 104554444 BMDQSPYNKCIGDY-QGROSBRXSA-N 542.717 4.939 0 1 KJAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)cc1OC 104576835 LTNAQYJNVHHTFB-WIOPSUGQSA-N 545.076 4.732 0 1 KJAF COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)[C@@H]1CCc3cccc(OC)c3C1)CC2 144064485 GCMPDZBAIPWBEX-HXUWFJFHSA-N 503.570 4.827 0 1 KJAF CN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3cc(OCCOCc4ccccc4)ccc23)cc1 144307411 KUFXEGOLOYCCRJ-UHFFFAOYSA-N 501.631 4.799 0 1 KJAF Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)C[C@H]1C 144392021 JFJRUBXTYITQKL-HSZRJFAPSA-N 584.721 4.570 0 1 KJAF COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OC 144402203 DMPHLSBWKJKTKF-ZPZUNKDASA-N 544.652 4.552 0 1 KJAF CN1C(=O)C[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CC(C)(C)OCC2)nc1F 145910985 KBEYOWOIEWSHOJ-NDEPHWFRSA-N 517.536 4.530 0 1 KJAF CCn1nc(C2CC2)c(Cl)c1N1CCc2nc(-c3c(C)ccc4[nH]nc(C)c34)nc(N3CC(N(C)C)C3)c2C1 146928660 NBFVDHHRGIVVGV-UHFFFAOYSA-N 546.123 4.697 0 1 KJAF Cc1nn(C)c(C)c1S(=O)(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1 147172445 KRQGXYTUMWTZNV-QFIPXVFZSA-N 510.641 4.831 0 1 KJAF CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)C[C@@H](O)CCCCCC[C@@H](O)[C@@H](C)[n+]1cccc(O)c1)OC(=O)C[C@@H](CC(=O)O)C(=O)O 150352406 SJFPAYWMTYRRGT-TYQSTJJOSA-O 784.917 4.501 0 1 KJAF endogenous,in-man CC(C)CCCNC(=O)N(C[C@H](CCC(=O)O)NC(N)=O)[C@@H](CCCCN)CN(C(=O)NCCc1ccc(Br)cc1)[C@@H](CCC(=O)O)CN(CCC(N)=O)C(=O)NCCCc1ccccc1 150541474 CAZKNLQOWMIASN-IGMOWHQGSA-N 990.055 4.604 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 164976678 ROOJVGULCJBTRB-JSOSNVBQSA-N 727.969 4.612 0 1 KJAF C[C@@H](N1CCc2nc(-c3ccc(Br)cc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343641 NJTMKVPGCRYNNL-OYLFLEFRSA-N 546.441 4.777 0 1 KJAF COC(=O)COc1ccccc1[C@@H]1[C@H](C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2cccs2)cc1 169695065 ZFRZTMGSTVTHGF-BJKOFHAPSA-N 505.592 4.855 0 1 KJAF CC[C@@H]1CCC[C@@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 214454192 LFZXHYJFDCRIGT-GGAORHGYSA-N 512.116 4.749 0 1 KJAF CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(C#N)cc3)C(=O)O[C@]12C 253701770 LWMDBGAHYLUEBN-RXBBLTMCSA-N 726.912 4.508 0 1 KJAF CCC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(O[C@@H]3CCN(c4ncnc(NCC5(O)CCC5)c4Cl)C3)cc2)s1 261154195 PNXSHYJLSBVTPT-LAUBAEHRSA-N 614.172 4.719 0 1 KJAF CC(=O)Nc1ccc([C@@H]2[C@H](C)CC[C@@H]3C(=O)N4[C@H](CC[C@@H](C)[C@@H]4c4ccc(NC(C)=O)cc4)C(=O)N23)cc1 299812859 DSQXTVAJRHMQRP-JRPRGXPKSA-N 516.642 4.654 0 1 KJAF CC[C@H](C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H]3CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]34O[C@@]2(O)[C@@]1(O)[C@H]4OC(=O)[C@@H](C)CC 299838877 WIRVOFJSFCARHB-DQDKLKNLSA-N 686.795 4.564 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc([C@]45CCC[C@H]4[C@H]4CC[C@H]5C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586892622 VJZVHIILDZPMIO-OJSRVICFSA-N 517.655 4.629 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Cl)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586910829 QCJLITWXZBXGJW-VVPNFAOHSA-N 571.114 4.614 0 1 KJAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586946596 RVLMHCDXNBRXSO-GFCCVEGCSA-N 518.355 4.777 0 1 KJAF 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Cc1ccc(OCc2ccc3c(c2C)CCN(C2COC2)CC3)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1 1772641560 SMGYGSVZXYXMQS-FWUCURJTSA-N 545.705 4.716 0 1 KJAF Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(OCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1 1772657967 WTNRKFSHXGHJFJ-NRFANRHFSA-N 511.426 4.728 0 1 KJAF COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-c3nc(C4CC4)cs3)nc2c1Cl 1857627396 OUSGBKYXZXLJNZ-BUUKZJLTSA-N 769.346 4.995 0 1 KJAF COC(=O)[C@H](C)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 1857765483 DGJQEGXTTUTIHI-QWQOBNEESA-N 573.815 4.626 0 1 KJAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)c2ccoc2)[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3C[C@@]2(OC3(C)C)[C@H]1C 2356339325 IXQAMDNZYHTXQB-UUCQCZJNSA-N 568.619 4.508 0 1 KJAF C[C@]1(CO)C[C@@H]2CCC[C@H]3C[C@@]2(C(=O)O)[C@H](C1)C1=CC[C@@H]2[C@]4(C)[C@H](C[C@@H]5[C@H]([C@H](CCCN)c6cnc[nH]6)NC(=O)C56CCCC6)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]2(C)[C@@]13C 2356350131 VNBFIJJJZSPJQV-DOMZJIRPSA-N 965.283 4.786 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC 2356447693 ASPYENBSJKISER-DDLXXCPCSA-N 771.082 4.848 0 1 KJAF CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(CO)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O 2356462493 UEIABLNYFAMSKG-IZLXSDGUSA-N 520.619 4.765 0 1 KJAF COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(OC)C[C@H](OC(=O)C=CC(=O)O)[C@H](C)[C@H](C)O2)OC1=O 2356544026 ZWMTYHCJEIXKOA-FVOWMGHZSA-N 706.870 4.902 0 1 KJAF COc1cc([C@H](CC(=O)C[C@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)[C@H]2CCC[C@@H](CCO)C2)ccc1O 2356643020 CGJRDEPACUDVMH-JPQYBODWSA-N 572.695 4.664 0 1 KJAF 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0 1 KJAF CCN(C(C)C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1 49780855 GGIXBIVLYUNLOM-JIWYJQEDSA-N 593.712 4.778 0 1 KJAF CCCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)c2ccccc12)C(=O)NCCCCC 49793566 RFYPCVYSZOIWLU-JOCHJYFZSA-N 554.551 4.642 0 1 KJAF CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(OC)cc2)CN(C)[C@@]12C(=O)c1cccc3cccc2c13 66075527 OGBJJFSNRVQHEE-WMGRFZDDSA-N 576.649 4.844 0 1 KJAF CC(=O)O[C@@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccoc1)C(C)(C)O3 72118547 HJXBCJUBOCBSHO-HUDRDOLLSA-N 510.583 4.966 0 1 KJAF O=C(OCc1cn([C@@H]2C[C@@H](c3ccc(Cl)cc3)N(Cc3cccs3)C[C@@H]2O)nn1)c1ccccc1 72136492 XTVGMFVZOGSPBB-GVAUOCQISA-N 509.031 4.899 0 1 KJAF NC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCc1ccccc1F 82190853 VCJOXXSLZVVQBP-UHFFFAOYSA-N 513.495 4.786 0 1 KJAF CCCC[C@H](CCCO)[C@H](C[C@@H](OC(=O)[C@]12CCCC[C@H]1CCC(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 85596772 QAHUFIHQEYSYLM-FKUBNNJFSA-N 644.850 4.965 0 1 KJAF biogenic,in-vitro Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95599835 HBSTZLGQWXPSNA-BUEREQSYSA-N 555.672 4.734 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95600826 VPBPSAFWKPFOOJ-FXZPAHAQSA-N 555.719 4.983 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95853215 MUXVZPGXVBCMLC-OWOAZTCBSA-N 579.569 4.626 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)CC1CCCCC1 95861121 WUYLIDMJOKHVPK-LRZFZUCMSA-N 566.699 4.792 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)Cc1ccccc1C(F)(F)F 95872137 WDCZXRVTMMJKRP-CUVVAGTFSA-N 570.612 4.705 0 1 KJAF COc1cc(C(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O 96142996 WQQGWSHSBOBISV-OCZFFWILSA-N 716.901 4.908 0 1 KJAF CC(C)C[C@@H](NC(=O)C1CCNCC1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)c1ccc2ccccc2c1 100727693 CIUCLAVWRNVSTA-BVRKHOPBSA-N 577.791 4.652 0 1 KJAF CCC#CNOOCc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 101324309 BAWHFPANCGYYTC-MHZLTWQESA-N 500.551 4.545 0 1 KJAF CCOc1cc(CCNC(=O)[C@@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)ccc1OC 104526907 HWTYFQUIURFZBQ-JSOSNVBQSA-N 631.770 4.688 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 104627918 XQLNEBWNGREUGT-AOYPEHQESA-N 588.579 4.727 0 1 KJAF COc1ccccc1CCNc1nc(NCc2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2n1 105155766 KJCXTLBLHNODEF-UHFFFAOYSA-N 534.613 4.948 0 1 KJAF CC(=O)OC[C@@](O)([C@@H](Cc1cc(O)c(C)cc1O)OC(C)=O)[C@]12CC[C@@](C)(C[C@H](/C=C(\C)CCC=C(C)C)O1)O2 137092220 RXDWPJRLNXTQAE-XUTYELKNSA-N 560.684 4.922 0 1 KJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCC(C(=O)NCCN(C)C)CC2)sc2ccccc12 139329945 ACPDCGIRRWFJPC-UHFFFAOYSA-N 598.713 4.750 0 1 KJAF CN1CCN(CCCNC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 147084596 MEOBCNLOCHKAIY-OHMLLRHZSA-N 604.598 4.637 0 1 KJAF C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc3c(-c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 150608323 CKJPAYHPSZUYRZ-XPVGYBOGSA-N 644.621 4.643 0 1 KJAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1 164514443 GXJWLANEVDGSGV-IOWSJCHKSA-N 670.251 4.987 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)O)c(C(F)(F)F)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C 169303778 QVPOYXWVXJZLKM-YVJARLBGSA-N 860.021 4.751 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)O)c(C(F)(F)F)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C 169303781 QVPOYXWVXJZLKM-RPGFMWDZSA-N 860.021 4.751 0 1 KJAF Cc1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(CNS(C)(=O)=O)c(F)c2)c1 169711889 BVPHKCLFOFSJOD-INIZCTEOSA-N 523.552 4.684 0 1 KJAF 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520.633 4.755 0 1 KJAF biogenic C[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)[C@H]1CCCN(Cc2cccc(F)c2F)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C 27421637 ZDNLRYDGPXLQJI-WMMPDGNWSA-N 639.788 4.902 0 1 KJAF O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)CN(S(=O)(=O)c2ccc(Cl)cc2)N1Cc1ccc(O)cc1 28370139 AOEVPBCMFKFOLG-LOYHVIPDSA-N 608.116 4.767 0 1 KJAF O=C(C[C@H]1CN([C@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1)NC1CC1 28564634 JDIQHLJYMXXNKB-QCDSWUKFSA-N 608.968 4.505 0 1 KJAF CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCC2CCOCC2)C1 28818524 XPHYZINAPPVGJK-ZEQRLZLVSA-N 570.159 4.968 0 1 KJAF C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2c(F)cccc2N(C)C)cc1 28898882 HDISCPHXDLSWKV-AWEZNQCLSA-N 629.075 4.711 0 1 KJAF COC(=O)[C@@H]1C[C@H](OCOCc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 29131235 UEIIMJAHRTUJMW-ZZIVESEQSA-N 510.583 4.628 0 1 KJAF in-vivo CCCn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc2n(CCC)c1=O 44405095 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547.787 4.910 0 1 KJAF NC(N)c1cccc(CC2=CN=C3C=[N+](COc4cc(CCC(=O)C[C@H](O)C[C@H](O)CCC5CCCCC5)ccc4O)C=C23)c1 85628960 ISNHPKCWFYXMAJ-BVRKHOPBSA-O 615.795 4.571 0 1 KJAF biogenic,in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1 95678690 QBEIQJOXWRLXRW-IEOSBIPESA-N 593.721 4.663 0 1 KJAF COc1ccc(CN[C@@H](C(=O)N[C@@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 96126871 VDAMGRGIJMNRLL-NXMZAWPISA-N 805.977 4.526 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 104385925 ZLDWXIVYSJYUSL-CLJLJLNGSA-N 585.767 4.952 0 1 KJAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2)OCC 104495877 UYZUAGFFVJICSV-GOIZPCHYSA-N 534.634 4.866 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@@H]4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)cc3)nc2n(CCC)c1=O 115188548 OSKJTFJJWDIDPH-GOSISDBHSA-N 569.584 4.824 0 1 KJAF 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C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O 257435966 HKZIBACORRUGAC-MPEAGHKYSA-N 724.671 4.723 0 1 KJAF endogenous,in-man C[C@H](NC(=O)[C@H](Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 263597586 GYMQNMPRWGBGKX-UZZXRHIMSA-N 765.864 4.574 0 1 KJAF CN(CCNCc1cn(-c2ccnc3cc(Cl)ccc23)nn1)CCNc1ccnc2cc(Cl)ccc12 299857516 FHTNNIIWPLWJAH-UHFFFAOYSA-N 521.456 4.804 0 1 KJAF CCc1cc(O)nc(SCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)n1 586966585 JXPTYEYXAPMUKE-UHFFFAOYSA-N 509.535 4.733 0 1 KJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5csc([C@H]6CCCO6)n5)[nH]c4c3)cc2)CC1 587016552 MWHHHCHGFHURJF-XMMPIXPASA-N 502.644 4.538 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(C3(c4cccc(Cl)n4)CC3)nc12 587084382 LEWKOKXUOANPQI-UHFFFAOYSA-N 511.952 4.663 0 1 KJAF Brc1nccc2nc(-c3cc(I)ccc3I)[nH]c12 587179322 VHKBONOJHCGOEH-UHFFFAOYSA-N 525.913 4.597 0 1 KJAF 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COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2C[C@@]4(C[C@H]5C[C@]67CCO[C@H]6CCN6CC[C@@]8(c9cccc(OC)c9N(C4)[C@@H]58)[C@H]67)[C@H]4OCC[C@]4(C1)[C@H]23 255220394 IWNZQRZTZRLAFI-KQUGFKQOSA-N 702.896 4.842 0 1 KJAF CCC(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@H]([C@@H]1O)[C@@]42O)O[C@@]1(CC[C@H](C)[C@@H](CC)O1)C3 255234655 MJHBOVPLDSQBDB-LRYUQBTJSA-N 614.776 4.858 0 1 KJAF COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5c[nH]c6ccc(OC)cc56)c(=O)n42)c2ccc(OC)cc2CC3)cc1 299829248 LCZZMOPJQLWMIH-BXMULHQWSA-N 549.652 4.826 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)N(C(=O)Cc3ccccc3OC)C2)c1 299875196 CPVOPHFMOXEJHG-TXEJMWODSA-N 534.697 4.620 0 1 KJAF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H]4CC(=O)OC4(C)C)[nH]c3cc21 586910860 QEMBDYKUCBBVDR-JOCHJYFZSA-N 568.538 4.791 0 1 KJAF O=C1C[C@H](Cc2nc3c(I)cnc(Cl)c3[nH]2)c2c(Br)cccc2O1 587003876 OWRRKLMOUCAZIA-ZETCQYMHSA-N 518.536 4.614 0 1 KJAF COC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1OC 587012238 WRARSIALWKMDII-WVZLQICDSA-N 549.021 4.988 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc([C@H]4CCCN4S(=O)(=O)c4ccccc4C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587108112 HKTOMVQTFOPWIW-XMMPIXPASA-N 660.700 4.706 0 1 KJAF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@](C)(NC(C)=O)c4cccc(C(F)(F)F)c4)[nH]c3c2)cc1 587112234 DWVSNLQDKJAAEW-DEOSSOPVSA-N 532.544 4.791 0 1 KJAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1)c1ccc(F)cc1 587171400 YSHLDNAQTUZFSY-SFHVURJKSA-N 500.424 4.819 0 1 KJAF O=S(=O)(Nc1ccc(I)cc1)c1cc(-c2nc3cc4nc(O)[nH]c4cc3[nH]2)ccc1Cl 587185006 IIQLMWAXNQPQOX-UHFFFAOYSA-N 565.780 4.871 0 1 KJAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@]2(c3ccc(OC)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)n1 587513580 CKVLEWMRWSFIDS-PMERELPUSA-N 532.593 4.685 0 1 KJAF CCOC(=O)C[C@@]1(C2CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583759 UOGZDFHNUMODCP-LXFBAYGMSA-N 511.571 4.693 0 1 KJAF 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CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(c1c(C)nn(C)c1C)C(F)F 962999256 UQKBKCZWICYNFA-HHHXNRCGSA-N 531.987 4.874 0 1 KJAF C[C@@]1(c2ccc3c(c2)OCC(=O)N3)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963014285 KGQYXBCMOLWUIT-RBISFHTESA-N 515.953 4.567 0 1 KJAF CCC[C@@]1(CC(=O)OC)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963583008 PQFQBCFQQREYGT-AREMUKBSSA-N 513.516 4.917 0 1 KJAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C=CN(Cc1ccncc1)C(=O)[C@H]2Cc1c(F)cccc1Cl 963727357 BZJNMRICDIKIPI-PWPASGKFSA-N 655.126 4.598 0 1 KJAF COc1cc2c(cc1OC)[C@](CC(=O)C(F)(F)F)(c1ccncc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963806301 GJLULCDBYNUIDM-NDEPHWFRSA-N 551.521 4.613 0 1 KJAF CCOC(=O)C[C@]1(c2c(F)cccc2F)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963808003 NZSWCLGVCKTJBG-WJOKGBTCSA-N 562.569 4.928 0 1 KJAF COc1ccc2c(c1OC(=O)CCCCCCCCO[N+](=O)[O-])CN1CCc3cc4c(cc3[C@@H]1C2)OCO4 1772600309 XSEZEZARMBYAAU-QHCPKHFHSA-N 526.586 4.924 0 1 KJAF 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547.721 4.632 0 1 KJAF CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1 27557152 MRALGEXHJHNARS-VBDKILDKSA-N 550.703 4.891 0 1 KJAF COc1ccc(CCC(=O)N2C[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C(=O)N2Cc2ccc(O)c(OC)c2)cc1 28530472 JJZCHIIANVGNSA-LXANVCGNSA-N 655.748 4.910 0 1 KJAF CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCCc4c(O)cccc43)CC2)cc(C(F)(F)F)n1 28568329 MONABEPWKHXIEW-UHFFFAOYSA-N 519.612 4.770 0 1 KJAF Cc1ccc(Cn2c(Cc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)cc1 28637113 FHXUIOKRAFFICC-HHHXNRCGSA-N 506.654 4.844 0 1 KJAF Cc1cc(=O)oc2c3c(ccc12)CC[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 28902481 WIZOAPTYJRIXRS-HVGYWMTPSA-N 606.668 4.788 0 1 KJAF CC(C)N1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCN(C3(CNCc4ccccn4)CCCCC3)CC2)C1 28953813 JFDFGNJSMNQBIE-WDYNHAJCSA-N 538.180 4.796 0 1 KJAF CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)cc1 44032051 PWTZEFOOVNEYBB-SFHVURJKSA-N 526.319 4.995 0 1 KJAF NC(=O)C[C@@H]1CC2(CCN(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)c2c(Br)cccc21 45370657 NWVIPOWJPNCACJ-CYYXOFGOSA-N 500.481 4.680 0 1 KJAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 49802815 LJQAULJXNZCKEJ-FKAPRUDGSA-N 520.629 4.856 0 1 KJAF O=C([C@@H]1CCCN1CC1CCCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 49889083 QWHSQMJRLKQTCQ-MHZLTWQESA-N 641.778 4.852 0 1 KJAF COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1 66148121 OBDWBAUKBRIENL-UHFFFAOYSA-N 543.689 4.606 0 1 KJAF O=C(Nc1ccc(Br)cc1Br)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 70631562 FDTFXLZJHIYZIA-QXUMQBBKSA-N 516.189 4.775 0 1 KJAF CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3nnnn3-c3ccc(Cl)cc3)CC2)[C@H](c2ccc(F)cc2F)C1 84632105 RDAVRUJBMYLHPO-XZOQPEGZSA-N 529.035 4.814 0 1 KJAF CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(=O)O)[C@]1(C)CC3 87529425 VAULMUOCCMYLIA-SQBLQFOUSA-N 678.904 4.845 0 1 KJAF in-vitro COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc54)cn3C)cn2C)cn1C 95541733 GKSYRXVKDQANIB-UHFFFAOYSA-N 765.787 4.635 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccsc1 95678685 XFTZCOPLMXQWPM-ISCCLHIJSA-N 581.760 4.585 0 1 KJAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)C3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95752477 MWCQKNVTUXBGSY-ZJKUCEDFSA-N 676.877 4.926 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 95809479 OSBKVUYRQUHAIZ-DDFCPOBKSA-N 677.849 4.736 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccncc1 95809992 LVMSOZCZGVEPIU-PNRGXICFSA-N 630.790 4.544 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95832723 VBIHEYQLZSGFAG-URCRQUEMSA-N 666.694 4.958 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95836242 KEVNHSKCFHRIBP-KFDHSVMUSA-N 607.639 4.582 0 1 KJAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)C2=O 95847423 XMPJJUUQHZXZBK-GLDPYIMESA-N 550.622 4.587 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O 95850531 DPADPDHRMBJFFS-WAPJKPAKSA-N 578.641 4.551 0 1 KJAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)ccc2F)O1)NCc1ccc(Oc2ccccc2)cc1 95886350 MIQAQSFDUUSPRN-MDMAHDEASA-N 552.618 4.573 0 1 KJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2[nH]c(-c3cccs3)c(C3CCCCC3)c(=O)n2n1 101852526 DDEMNRDOWINHCB-NRFANRHFSA-N 529.622 4.706 0 1 KJAF Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cccc3ccccc23)cc1Cl 103224453 XQTXBPVEHHMGNO-UHFFFAOYSA-N 590.152 4.571 0 1 KJAF CC(C)C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 104500780 UKMOKFHMIBZOEU-WBJKNQCFSA-N 545.680 4.630 0 1 KJAF 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C[C@@H](CCc1ccccc1)NC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 4417130 YWXHTDZPRSOPPJ-JPHFWNGBSA-N 557.691 4.627 0 1 KJAF CCN(CCCS(C)(=O)=O)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)C)cc1Br 13584804 SOLYPEQZYXAPKM-UHFFFAOYSA-N 523.497 4.627 0 1 KJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Br)c3)N2C(=O)CN1Cc1ccc(F)cc1 15956346 NVHZFUWKBALLJX-BVAGGSTKSA-N 518.386 4.955 0 1 KJAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 28263379 GRGPKFMGBKALPZ-NZARWZLWSA-N 544.556 4.674 0 1 KJAF O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(F)cc3)n2)cc1 29222198 MLCHPVHJKNLRMJ-NDEPHWFRSA-N 573.650 4.528 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C 72123694 RXKZEOMBVZELEA-MIEMEYRHSA-N 713.942 4.745 0 1 KJAF CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](OCc2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O 82080837 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C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1 95772853 JPYYEIMSWPKHRY-XPZOENDESA-N 695.323 4.737 0 1 KJAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95773337 PXOSMEYXQXLIQR-KWBCDCJNSA-N 741.329 4.862 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC1=O 95809604 CINBMPYAPMXNKA-RDXDNIQESA-N 716.836 4.838 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95821632 BMWMCKXACBXNDV-URCRQUEMSA-N 666.694 4.958 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1 95832913 RXBYOUMPLNOHOY-BCVXLEMTSA-N 647.883 4.529 0 1 KJAF COc1ccc(CN(C)C[C@H]2Oc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95859579 QQQKJHRAECATSB-IHMCZWCLSA-N 537.701 4.566 0 1 KJAF 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KJAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)c(Br)cc2[nH]1 586935516 IQGBQIXZDBXEBF-AWEZNQCLSA-N 519.284 4.861 0 1 KJAF CC1=C(c2ccc3nc([C@H](CNC(=O)OCC4c5ccccc5-c5ccccc54)NS(=O)(=O)c4ccccc4)[nH]c3c2)NNC(=O)C1 586953815 ZYGCKSHOSKFVHN-HKBQPEDESA-N 648.745 4.877 0 1 KJAF CCOc1n[nH]c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1Br 586979037 FOZNPHURHQDNJX-UHFFFAOYSA-N 530.326 4.934 0 1 KJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2c1 587140329 ZGTDSHAKNVFWIF-UHFFFAOYSA-N 663.469 4.972 0 1 KJAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5ccc6c(c5[nH]4)CCCC6)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177334 WGMLWHYZODUYQV-GASCZTMLSA-N 518.612 4.806 0 1 KJAF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(Cl)cc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587205848 UOYHVXKDRPKLMK-YGCGBWEQSA-N 600.503 4.891 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2c(Cl)cccc2OCc2ccccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587286761 SFZUJKBQZRRKIL-YHVKRWFOSA-N 697.520 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O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 205787960 KHUJTYDCDYOGMC-ZKGLXUEKSA-N 537.570 4.730 0 1 KJAF Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)cc1-n1cc(-c2cncc(N3CCC(N(C)C)CC3)c2)nn1 224271789 ODMUHWZUJSAIOD-UHFFFAOYSA-N 528.661 4.706 0 1 KJAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@]3(CC[C@@H](C)[C@]24C[C@H](c2ccoc2)OC4=O)COC(=O)[C@@H]3[C@@H]1OC(=O)[C@H](C)CC 238762012 XGLLKIVSOTXGLE-HSNDDNHQSA-N 542.625 4.699 0 1 KJAF biogenic CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C 253714292 ZPGALACFURUJOQ-VEBGDUSWSA-N 578.790 4.986 0 1 KJAF COC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C 254140846 BXGALXNBJGDCHK-HDLUQUBHSA-N 746.902 4.612 0 1 KJAF C[C@H](N[P@](=O)(OC[C@@H]1O[C@H](n2cc(/C=C/Br)c(O)nc2=O)C[C@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C 299809959 ZWYKMJQOOCTXHA-CGGXBGFDSA-N 666.462 4.640 0 1 KJAF 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CC=C(C)C(=O)O[C@@H]1C[C@H]2[C@@H](CC=C3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5C[C@H](OC)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]6O)[C@H](C)O5)[C@H](C)O4)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356512729 CBMQKMMZBOSHHP-FBXSCNSPSA-N 879.094 4.694 0 1 KJAF COc1c(Br)cc(Br)c(C=CN(C)C(=O)[C@@H]2CCCN2C)c1Br 2356537190 ZQRHBJBZUREHPH-ZDUSSCGKSA-N 511.052 4.506 0 1 KJAF N=C(N)NCC(=CC(=O)O)[C@H](CC[C@@H](CCC[C@H](O)CCCCCCO)c1ccc2ccccc2c1)N=c1cc[cH-][nH]1 2356741224 WKVDSDOYPNAMIX-RKJPZGCHSA-N 576.762 4.688 0 1 KJAF CC[C@H](C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)C(C)C)C(C)(C)[C@H](C(=O)OC)[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](c6ccoc6)OC(=O)C[C@H]5[C@]41O[C@@]23O 2356788756 CKDLKMJTZNXKTR-XOLRETNXSA-N 644.758 4.749 0 1 KJAF O=C(C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1 13634761 DAOVZNHVXCJTAS-DGPALRBDSA-N 504.671 4.867 0 3 KJAF O=C(NCC1CC1)c1cccc2c1C(=O)c1ccc(-c3ccc(OC(F)(F)F)cc3)cc1S2(=O)=O 61948761 PCEKPHWZULOPSW-UHFFFAOYSA-N 501.482 4.769 0 3 KJAF O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(CCc3ccccc3)c3[nH]c4ccccc4c3CCN2C1=O)NCCCn1ccnc1 66167234 JKCAKVCOWGKCJP-UULSEURKSA-N 620.798 4.822 0 3 KJAF COC(=O)c1cc2c(c3c4ccccc4n(S(=O)(=O)c4ccc(OC)cc4)c13)C(=O)N(Cc1ccco1)C2 199733128 JUWLIXMFHLLNPI-UHFFFAOYSA-N 530.558 4.576 0 3 KJAF CC(C)[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2130820 ACSXVGMPRROKDL-HFZDXXHNSA-N 512.532 4.563 0 1 KJAF biogenic Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12 14176533 BIXIUWBEHSVRHZ-NDEPHWFRSA-N 625.818 4.936 0 1 KJAF CCOC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C 26383066 TYLAYGSYBANABY-WNJKUOTESA-N 701.687 4.702 0 1 KJAF CNCCC(=O)N[C@@H](CC(C)C)c1cc(C)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1 28823930 NAHRDBPWFMIDIX-MFMCTBQISA-N 630.661 4.997 0 1 KJAF CC(C)c1c(S(=O)(=O)N2CCCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O 29037711 BSBVKEVELKNWKN-JWQCQUIFSA-N 572.699 4.846 0 1 KJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(=O)C1C2CC3CC(C2)CC1C3 42806305 LSWRMAAUUGPACW-JFZXTBNCSA-N 628.770 4.752 0 1 KJAF Cc1ccc([C@@H](CC(N)=O)NC(=O)CC(=O)Nc2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)cc1 49889096 XVLBKVNCYKEZCV-JOCHJYFZSA-N 551.434 4.611 0 1 KJAF CCOC(=O)C1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C5CCCCC5)cc4)CC3)C2=O)CC1 66252402 VKCBCQFVIUAIQU-UHFFFAOYSA-N 614.787 4.817 0 1 KJAF OC1COc2ccccc2CNn2c(nnc2-c2cccnc2)SCCCSc2nnc(-c3cccnc3)n2NCc2ccccc2OC1 72113980 OMQVQOAZARCFOG-UHFFFAOYSA-N 694.847 4.888 0 1 KJAF COc1ccc(CCN(C)c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(F)cc3)n2)cc1OC 82140947 WZRMGAWOUMOQEU-UHFFFAOYSA-N 500.574 4.909 0 1 KJAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)c2cccnc2Oc2ccccc2)C1 82199558 SQUWUXMEYFRHNK-NOZRDPDXSA-N 533.625 4.607 0 1 KJAF COc1cc2c(-c3c(OC)c(C)c(O)c4c(O)c5c(cc34)C[C@](C)(O)CC5=O)c3c(c(O)c2c(O)c1C)C(=O)C[C@@](C)(O)C3 85885747 UYHHIPPMCVBWMW-HEVIKAOCSA-N 602.636 4.876 0 1 KJAF C/C(=C\C(=O)OCCCCCCCC(=O)Nc1c2sscc-2[nH]c1=O)C[C@@H]1C[C@H](O)[C@](O)(C/C=C/[C@@H](C)[C@@H](C)O)CO1 85998597 FCMYPMGTCIMUMZ-JMHHNXGLSA-N 624.822 4.606 0 1 KJAF in-vitro NCCCC[C@H](N[C@@H](CNC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccccc1)C(=O)NCc1ccccc1 95566027 POPAXWGWPRBCGS-IAPPQJPRSA-N 570.565 4.808 0 1 KJAF COC(=O)N[C@H]1C[C@@H](c2cccc(F)c2)[C@]2(c3ccc(Cl)cc3)Oc3cc(OC)cc(OC)c3[C@]12O 95572863 BRQYDEUIFACDDZ-MNUJBRLQSA-N 513.949 4.884 0 1 KJAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95771259 JCLUYEWTAYMINN-UYICUSKSSA-N 701.908 4.912 0 1 KJAF C[C@@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1 95772140 ZCAOAHPFTIOTOW-RUJGDQLBSA-N 723.861 4.882 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O[C@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95782016 ATUHWZGCOAGCRQ-GMNHBYEWSA-N 683.847 4.655 0 1 KJAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Cc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95823182 JQORFBHLVBXPQJ-INRPXOMJSA-N 695.879 4.993 0 1 KJAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](OS(=O)(=O)O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95914936 YUFMVMIWSNVZCH-JZAGGSFNSA-N 510.693 4.512 0 1 KJAF biogenic,in-vitro COc1ccc([C@H](NCCCNc2ccnc3cc(Cl)ccc23)c2nnnn2C(C)(C)C)cc1OC 96915639 HTERIXKVQSVTRV-DEOSSOPVSA-N 510.042 4.828 0 1 KJAF CCOP(=O)(CC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)OCC 104478926 CVLHPBDOQWOLJH-JTHBVZDNSA-N 567.417 4.518 0 1 KJAF COc1cc(CCNC(=O)[C@H]2C[C@H](OCc3ccccc3)CN2C(=O)CCCc2ccc(OC)c(OC)c2)cc(OC)c1 104487049 UOXPBKCWMUIFRK-XZWHSSHBSA-N 590.717 4.589 0 1 KJAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)CCCc2ccc(OC)c(OC)c2)C1 104557347 UEKDKYICRQDJIT-XORQXOLISA-N 528.734 5.000 0 1 KJAF COc1ccc(C(=O)C2CCN(c3nc(N4CCOC[C@@H]4C)c4ccc(-c5ccc(OC)c(CO)c5)nc4n3)CC2)cc1 139078735 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CCOP(=O)(CC(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2)OCC 299876598 FYJKKJZHBJFZOD-UUUUBVMTSA-N 564.660 4.875 0 1 KJAF CCOC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 473114409 NNIGFTPUUDCTPH-UHFFFAOYSA-N 571.586 4.545 0 1 KJAF O=S(=O)(NCCc1nc2c(Br)ccc(Br)c2[nH]1)c1c(Cl)cccc1Cl 586942684 HCHBKZVHJNGGSK-UHFFFAOYSA-N 528.053 4.916 0 1 KJAF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cnc2[nH]1)OCc1ccccc1 587202406 DMMWKRLVLISKOB-FQEVSTJZSA-N 509.360 4.821 0 1 KJAF Cc1c(Br)cnc2[nH]c(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)nc12 587221084 HQFWBNHUISIZQO-NSOVKSMOSA-N 669.580 4.910 0 1 KJAF COC(=O)[C@@H]1C[C@@H]2N(C(=O)OC(C)(C)C)[C@H]1CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342096 YSIMYTNSNFSZNI-OPRCPCSUSA-N 511.546 4.590 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1 587846541 UTLOZMGIPGVULP-WHEQGISXSA-N 501.377 4.740 0 1 KJAF 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CCOc1ccc(CCN2C(=O)C(=O)N([C@@H](Cc3ccccc3)CN3CCC[C@H]3CN3C(=O)C(=O)NC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 95567915 LCYMVUALYZYRNB-MFDNGWNGSA-N 755.960 4.555 0 3 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)c2O[C@@H]1CN(C)Cc1ccncc1 95570567 YTGCLJURRTWXGQ-NVDQFQLTSA-N 630.790 4.544 0 3 KJAF COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCCCC3)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 4355137 HYLIEYSISYTUQD-PMERELPUSA-N 603.760 4.778 0 1 KJAF CCCNC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(OC)c4)N3C2=O)cc1 15968184 PXDKMPOHSKIUHR-VPUSJEBWSA-N 508.578 4.799 0 1 KJAF biogenic CCS[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C 25989313 XQLQNLOPRYSJBA-QWLLIXBYSA-N 607.858 4.541 0 1 KJAF O[C@H](CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)Cn1cnc2c(-n3cccc3)ncnc21 26577564 BZDNOSIILVJIHR-RUZDIDTESA-N 562.505 4.692 0 1 KJAF c1ccc(CNCCN(CCNC2C3CC4CC(C3)CC2C4)CCNC2C3CC4CC(C3)CC2C4)cc1 28244746 VACARVVDHUZUGR-UHFFFAOYSA-N 504.807 4.907 0 1 KJAF 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C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(Cl)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 58468479 FPRUVWLYPRNZSM-IZDARVJKSA-N 641.234 4.567 0 1 KJAF COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3cc(C)ccc3s2)=C1Cc1cc2cc(C)ccc2s1 72181086 NIHGPMSAYWTVBG-MDQGVCTMSA-N 524.660 4.776 0 1 KJAF COc1ccccc1CCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1cc(OC)c(OC)c(OC)c1 82144808 NEOJMKHOEWDSIZ-WOJBJXKFSA-N 534.657 4.633 0 1 KJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)c2ccccc2OCc2ccccc2)C1 82198542 GLPXPGQHGRFHOE-RCTRFMLQSA-N 530.665 4.904 0 1 KJAF COc1cccc(CCNC(=O)[C@@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)c1OC 82213627 ICMSHFWQZLKHGM-RPBOFIJWSA-N 534.653 4.753 0 1 KJAF CCCCC[C@H](CCC)C[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 85596800 FOGGWUYNRZLSDN-CRNZTWHPSA-N 591.834 4.741 0 1 KJAF biogenic,in-vitro COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc([C@@H](c2ccnc(N)c2)[C@H](CO)Cc2c[cH-]cn2)c1O 85631445 VMPFGJNJBWAFAV-VCKLDIBTSA-N 590.741 4.657 0 1 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643.781 4.783 0 1 KJAF O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2c1 587171551 OJRBLBYYYYSEJS-UHFFFAOYSA-N 507.465 4.979 0 1 KJAF CCCCNS(=O)(=O)c1ccc2nc(CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2c1 587225654 UJMYOTWKKZEWRB-HEVIKAOCSA-N 710.857 4.523 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc(Oc4ccc(Cl)cc4Cl)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587282940 AATDGZXEAIUWTF-HJSWHDQHSA-N 683.493 4.736 0 1 KJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cncc(Br)c3[nH]2)cc1 587953315 JSRKRZQYVCTSMR-SFTDATJTSA-N 538.354 4.546 0 1 KJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(Br)c(O)c3[nH]2)cc1 587953784 RFIQOXXHXHCCQK-VXKWHMMOSA-N 553.365 4.856 0 1 KJAF COc1ccc(C2=C[C@@]3(N[C@@H](C(=O)O)Cc4cccc(OC(F)(F)F)c43)c3c(OC)cc(OC)cc3O2)cc1 962638331 SRPOXDPPZGNDAI-WINIVTDRSA-N 543.494 4.887 0 1 KJAF COC(=O)c1nn(-c2ccc(Cl)c(Cl)c2)cc1[C@H]1N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962960301 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CC1(C)CC(C(=O)NCCCC[C@H](N)C(=O)N[C@@H](CCCCNC(=O)C2CC(C)(C)[N+](=O)C(C)(C)C2)C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)CC(C)(C)N1O 1857609891 YINVFRPWWWFSMS-BCRBLDSWSA-O 953.191 4.612 0 1 KJAF CC(C)COC(=O)NC[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3C(=O)N2C)O1 1857619105 ZRYMHVKRIKOQJV-SSPYTLHUSA-N 563.573 4.721 0 1 KJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCCC(N)=O)cc1 1857753560 LQRHIYIFVVRJJY-IZZNHLLZSA-N 542.680 4.819 0 1 KJAF CCCC[C@H](N)CCC[C@H](CC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)c1ccc2ccccc2c1 2356296984 PJBFDMJMHJCYCW-KEKPKEOLSA-N 531.725 4.902 0 1 KJAF CCCCC[C@H](O)C=CC(CCc1ccccc1)=C(C[C@H](O)CO)[C@H](CCCCCCC(=O)O)NC[C@](C)(O)C[C@H]1CCNC1=O 2356354932 ATRKCDLMLVUZOF-SSPBDYHKSA-N 644.894 4.817 0 1 KJAF CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)CC[C@](C)(O)[C@@]13OC2(C)C 2356402185 AFEWHYCXQNOABF-RGICWFSCSA-N 562.659 4.888 0 1 KJAF 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696.790 4.543 0 1 KJAF C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(C(=O)Nc4ccc(Nc5cc[n+](C)cc5)c(N)c4)cc3)cc2N)cc1 169330356 STPWWWCEEAGPCR-LFYBBSHMSA-P 586.700 4.891 0 1 KJAF NS(=O)(=O)NCC1CCC(CNc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 205785058 FSGQETVZTNOSAH-UHFFFAOYSA-N 560.511 4.801 0 1 KJAF COc1cc2c(cc1OCCN1CCC(N3CCCC3)CC1)N(C(=O)/C=C\c1ccccc1Cl)CC2 206903955 CFWDIVMMLHYXBB-HJWRWDBZSA-N 510.078 4.890 0 1 KJAF C/C=C(\C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@]1(C)O 209087480 DHEFJFKRWXSOLG-OYPMFDEESA-N 572.607 4.672 0 1 KJAF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 254194000 VWTNSRLJCJUDPP-LKFSIGMXSA-N 516.594 4.588 0 1 KJAF C=CCCCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC 299873757 AGZIGXFQJASXDE-ZJGIAAPESA-N 554.776 4.928 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 299885633 VTTOJQDFINTIIZ-LMERMFHRSA-N 680.868 4.697 0 1 KJAF CC[C@H](C)NC(=O)[C@H]1c2cccc(-c3ccc(C(=O)NC)cc3)c2CCN1C(=O)/C=C/c1c(-n2cnnn2)ccc(Cl)c1F 473220485 GWUWBSKBPYQAIO-NZFCYEELSA-N 616.097 4.535 0 1 KJAF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1)OCC1c2ccccc2-c2ccccc21 586923317 QSYGZNIUEQVYHL-HSZRJFAPSA-N 603.528 4.678 0 1 KJAF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cccc(C)c3[nH]2)c(C)c1 586933193 ZKNOODLBXQWZJB-NRFANRHFSA-N 542.706 4.645 0 1 KJAF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)c(Br)cc2[nH]1 586999467 BMCCETMQPIPBHJ-UHFFFAOYSA-N 530.014 4.819 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccnc4[nH]cc(Br)c34)nc1-2 587004507 VKURVRNJEOEECI-UHFFFAOYSA-N 555.375 4.792 0 1 KJAF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(C(F)(F)F)c(F)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587202517 ATPSVMJCHWECGR-CSUULGGQSA-N 617.600 4.743 0 1 KJAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)C2=O 587617674 QKEVNKFOSAIWOD-LQJQRVQGSA-N 542.496 4.538 0 1 KJAF 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CN(C[C@@H](CCN1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152417 MRUDBBXMRPEBRY-RGSZASNESA-N 527.731 4.812 0 1 KJAF CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NC(=O)OCc2ccccc2)CC1 49639404 LSNRAJMYHOXXNH-LJAQVGFWSA-N 674.776 4.919 0 1 KJAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sc(-c2ccncc2)nc1C 82158142 SLSONMHBOHPNMK-UHFFFAOYSA-N 507.572 4.705 0 1 KJAF CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)C2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1 82178817 HFLVCCCLGAIFBB-LJAQVGFWSA-N 657.821 4.681 0 1 KJAF Cc1cc(C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)c2ccc(CO)cn2)cc2cn[nH]c12 84615583 KOPBHMDKKLEDAD-DEOSSOPVSA-N 538.652 4.514 0 1 KJAF CC(C)(C)C(=O)OC[C@@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(C)(C)C)cc1 84638156 STAULMOPCIDUEU-HXUWFJFHSA-N 551.750 4.832 0 1 KJAF COc1cc(CC2([C@@H](C[C@H](OC(C)=O)[C@H](CC[C@H](C)O)CC[C@H](O)CNC3CCCC3)OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)CCNCC2)ccc1O 85596745 DKUAQIZZUDFQHK-FEIMIPFISA-N 758.010 4.836 0 1 KJAF 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COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 95857506 UZHKXOOVCWPBAC-ACHOWJBZSA-N 612.771 4.649 0 1 KJAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CC31CCN(C(=O)C2CCC2)CC1 95868643 FAPZFILXRWTTCI-RUZDIDTESA-N 509.597 4.664 0 1 KJAF NCCCN(CCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1 95919258 ZCAPOTKWNMCAIB-INJNKLDWSA-N 640.781 4.536 0 1 KJAF biogenic,in-vitro O=C(CN1CCCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12 101696264 AAUUQPVYBGHMCE-UHFFFAOYSA-N 568.699 4.898 0 1 KJAF CNCCNC(=O)OC[C@H](Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1 103232897 BJLFFNXNCMMEIB-HNNXBMFYSA-N 607.330 4.566 0 1 KJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@@H](C)CN(C)C)cc32)c1 104447542 BQQWXHIEOSMJHA-OOOSNSGVSA-N 626.798 4.851 0 1 KJAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCN(C(=O)[C@@H]6CCCN6C(=O)c6ccc7ncccc7c6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O 137889304 NCCCOSWADMJUCH-HNGSBMKYSA-N 628.858 4.727 0 1 KJAF Cc1ccc(C)c(-c2nc3c(c(N4CCN(CC(N)=O)C[C@H]4C)n2)CN(c2cc(C(C)C)ccc2C)CC3)c1 149139549 SGIMIKPXQUJKHF-XMMPIXPASA-N 526.729 4.751 0 1 KJAF COc1cc2c(cc1OC)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)N2 164251144 CAXGLZALQMGBAU-FWSWQBHGSA-N 656.824 4.529 0 1 KJAF CCC[C@@H](N)C(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@@H]3O[C@H](CC)OC[C@]32C)[C@@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C 169331929 FENPOBGBVDMUOV-ZLRAHAFFSA-N 596.721 4.520 0 1 KJAF O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@H](Cc2ccc(F)cc2)C/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1 169341259 XABDCFJCEBWXGA-SSZWSPAQSA-N 586.704 4.633 0 1 KJAF C=C(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](COC(=O)CCN3CCOCC3)c3ccccc3)s2)s1)c1ccccc1 169698144 FSSDALNTWOIGQN-SANMLTNESA-N 675.837 4.595 0 1 KJAF CCOCCOc1cc2c(ccn2C(=O)NC)cc1Oc1ccnc(NC(=O)c2ccc(CN3CCC[C@@H]3CO)cc2)c1 169711591 RKZNMCJGQKIGHN-RUZDIDTESA-N 587.677 4.640 0 1 KJAF C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c1 220906414 QSUDULYEAVOVDJ-UHFFFAOYSA-N 524.625 4.775 0 1 KJAF CCN(CC)S(=O)(=O)c1cnn2c(Nc3ccc(F)cc3C)c(C(=O)N3CCC(c4ccccc4)CC3)cnc12 224718335 VFNTVRDBZNQVEU-UHFFFAOYSA-N 564.687 4.971 0 1 KJAF CCOC(=O)[C@@H]1[C@H](c2cccc(F)c2)N[C@H](c2cccc(F)c2)[C@@H](C(=O)c2ccc(Cl)cc2)S1(=O)=O 253679340 TZDORXWTPVDOCX-NJRQHTIISA-N 533.980 4.602 0 1 KJAF CC(C)c1ccc(C[C@H](C)[C@@H](C(=O)NCCN2CCOCC2)N2C(=O)c3c(Cl)cccc3NC(=O)[C@@H]2C(C)C)cc1 299874678 BUGNGUJVZMQYMK-ZRKWFTTGSA-N 583.173 4.578 0 1 KJAF C[C@@H]1[C@H](NC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@H]1C2(C)C 299874870 CAYBHFWCDZWUJR-GVINNCMZSA-N 559.751 4.564 0 1 KJAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 299880992 NENZJDGOCTXVGV-QZNHQXDQSA-N 500.338 4.843 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Cl)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586910826 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0 1 KJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356822728 STOMWGLIWWFTBB-WTVVBQEXSA-N 557.708 4.504 0 1 KJAF CC(=CC(=O)O)C=C(C)C[C@H](C)CCCC[C@H](OC(=O)[C@H](CO)[C@H](O)CCCC[C@@](C)(O)CC(C)=CC(C)=CC(=O)O)[C@H](CO)C(=O)O 2356831787 JRTZCFQWPACBSU-KJGGYWMMSA-N 682.848 4.803 0 1 KJAF CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)ccc21 3254174 RPCKVCBTIXXALD-UHFFFAOYSA-N 520.394 4.564 0 3 KJAF O=C(c1cnc(Cc2c[nH]c3ccccc23)c(I)c1)N1CCN(Cc2ccccc2)CC1 104168240 MRRDURMPGCKWQE-UHFFFAOYSA-N 536.417 4.716 0 3 KJAF O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1)c1c(Cl)cccc1Cl 3974875 WRHKZVFBIZOZCV-GOTSBHOMSA-N 554.430 4.549 0 1 KJAF CCOc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4045902 GOXFLSLNJICXOA-XRKRLSELSA-N 517.626 4.619 0 1 KJAF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccc(OC)c(OC)c2OC)cc1 4154203 DFLOLXFJPWMMCL-XCZPVHLTSA-N 548.636 4.961 0 1 KJAF 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CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(CCOc2ccc(OC)cc2)CC1 2356762666 MGLQXUPNYIZFTC-VNMOREFVSA-N 716.876 4.921 0 1 KJAF CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(C)on4)cc(OC)c3)cc2C(F)(F)F)CC1 38146653 UYJHRXUGBGHVKL-UHFFFAOYSA-N 545.562 4.653 0 3 KJAF COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]2(N3CCCC3)c3ccccc3N(C(=O)OC(C)(C)C)[C@H]2N1C(=O)OC(C)(C)C 203463778 SXQCQLPIPPVPPE-FECUPVSDSA-N 634.774 4.969 0 3 KJAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2cccc(OC)c2OC)c(OC)c1 4296975 DECZYMUCZNGXPU-SHQCIBLASA-N 525.001 4.825 0 1 KJAF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1 15955395 PXNBSMOCEURPOE-MVSFAKPFSA-N 504.634 4.517 0 1 KJAF biogenic CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSc1ccncc1 26992458 DPYSMSBXSGBPHE-KKVCJECGSA-N 596.819 4.683 0 1 KJAF CN(CC(=O)Nc1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1 28336104 CEJNNUYHMGALHW-PBDKAQRYSA-N 544.142 4.944 0 1 KJAF O=C(OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCC2)CC1 28880317 XQSRQSRXBJQEKG-HSZRJFAPSA-N 518.079 4.547 0 1 KJAF COC(=O)c1c(O)cccc1OCCCCc1cnc([C@H](Cc2ccc([C@@H]3CC(O)=NS3(=O)=O)c(C)c2)NS(=O)(=O)c2cccc(F)c2)[nH]1 28978190 ZYYILCFZQNKLOI-WNJJXGMVSA-N 714.794 4.745 0 1 KJAF COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3csc(N)n3)nc2c1 29338320 HHLVBVPUGUWUNP-VLKCJWKCSA-N 720.849 4.671 0 1 KJAF CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@@H](c2nn[nH]n2)O3)ccc(C(C)=O)c1O 29485214 DCVYHNJBDHAQJR-DEOSSOPVSA-N 522.602 4.957 0 1 KJAF N=C(N)c1cc2c(O[C@H](COC(=O)Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1 45356888 XJUKHMPGPODLSN-RUZDIDTESA-N 529.666 4.959 0 1 KJAF Cn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)ccc21 62242526 ZTCDPONKZPHZEK-UHFFFAOYSA-N 507.642 4.659 0 1 KJAF COc1cccc([C@H](O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC(C(=O)O)CC2)c1 66074222 YCHSFRQJIQBNCZ-MHZLTWQESA-N 545.076 4.913 0 1 KJAF COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C 71316498 KLVMIPGFTQDCHG-HKBQPEDESA-N 641.278 4.830 0 1 KJAF CNC(=O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1 72119834 BMXSMQPCDSRIMZ-UHFFFAOYSA-N 505.544 4.994 0 1 KJAF CC(C)[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82082313 PQSWOMBKDUXQLE-DEOSSOPVSA-N 511.091 4.999 0 1 KJAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 82130243 ZDGKRFRGMNOLJS-UHFFFAOYSA-N 535.689 4.774 0 1 KJAF COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CCO)n(-c5ccccc5)c4=O)cc3F)ccnc2c1 84652511 VCMSULGORSGFSP-UHFFFAOYSA-N 528.540 4.680 0 1 KJAF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccc6c(c5)OCO6)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84758310 JJBXJGMBVQLUSR-XGEKECASSA-N 664.792 4.977 0 1 KJAF COc1cc(CC[C@H](O)C[C@@H](O)CCc2ccc(O)c(O[C@H]3CCC[C@H](CCCO)C3)c2)cc(OC)c1O 85595742 PRYLOHVOALCTAB-OCFYOKIWSA-N 532.674 4.502 0 1 KJAF biogenic,in-vitro CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCc4ccccc43)CC2)CCN(C(=O)C(C)C)CC1 95541574 USPDZXURKNYDOA-AJQTZOPKSA-N 636.281 4.809 0 1 KJAF COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C[C@@H]4C)cc3)C(=O)C[C@@H]2C)c2cc(C(F)(F)F)nn12 95591650 XAAHXEZYFNXBEN-ROUUACIJSA-N 584.599 4.654 0 1 KJAF CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2OC[C@H]2O[C@H](CC(=O)NCC3CCCCC3)CC[C@H]21 95797967 HETJADNFCQHMFM-VXQMPNGUSA-N 525.690 4.673 0 1 KJAF C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1 95854485 VTIUQALTNDJYFT-GHTOCUPCSA-N 646.785 4.960 0 1 KJAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1cccc(Cl)c1)CC31CCN(C(=O)C2CC2)CC1 95867674 GZCDTJGSINVADI-RUZDIDTESA-N 508.062 4.660 0 1 KJAF COc1ccc(C(=O)c2ccc(=O)n(-c3ccccc3C)c2)c(OCc2cn(Cc3cccc(F)c3)nn2)c1 96915025 BLVLMJYIPPYOQO-UHFFFAOYSA-N 524.552 4.743 0 1 KJAF Cc1cc2c(c(Sc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)n1)C(=O)N(C(C)C)C2=O 103236948 RIZKCWAKTJGVKW-UHFFFAOYSA-N 502.017 5.000 0 1 KJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C(=O)N2CCCCC2)C(C)C)cs1 104939122 DMRVLMKYKJRLDO-RUZDIDTESA-N 549.697 4.967 0 1 KJAF CN(C)CCOCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 104964707 VKBZZOJWGATDHJ-VWLOTQADSA-N 617.168 4.780 0 1 KJAF NC(=O)c1cccc2c(N[C@@H](CCN3CCCC3)c3cccc(NC(=O)c4ccc(F)c(F)c4)c3)ncnc12 114346205 WYACPHRPKYXVTD-VWLOTQADSA-N 530.579 4.898 0 1 KJAF CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)nn3)CC2)C[C@H]1c1ccc(Cl)cc1 117712724 DRHKTTLUEWFXLX-RRPNLBNLSA-N 577.060 4.873 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 165013531 ULMRHWLTAIJZKV-IHLOFXLRSA-N 734.920 4.998 0 1 KJAF CCOC(=O)c1ccc(NC(=O)N2CCC([C@@H](NC3CCC(c4c[nH]c5ccccc45)CC3)C(N)=O)CC2)cc1 168271834 LDVDJUMMMULUHD-NRSFRHGKSA-N 545.684 4.758 0 1 KJAF CN1CCCN(CC(=O)N=[S@@](C)(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 169155391 PQVNCEXMHISSOS-RWYGWLOXSA-N 617.559 4.514 0 1 KJAF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)NC(C)C)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169372761 INGCVAPDCCAYQW-XSKIKOFPSA-N 796.911 4.952 0 1 KJAF COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(C1CCC(N3CCNC3=O)CC1)C(=O)C2 169708277 OMVWUOHSEOVQGN-SRDVKXRDSA-N 512.050 4.946 0 1 KJAF Cc1nc2cc(F)ccc2n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)c1ccc[n+]([O-])c1)c1cccc(F)c1 253946998 DFQYSBXNNUAUCL-XUJYPJAKSA-N 531.607 4.986 0 1 KJAF CCc1nc2ccccc2n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCS(=O)(=O)CC1)c1cccc(F)c1 253947843 XZQGVYPCFRHDFW-XUJYPJAKSA-N 566.743 4.978 0 1 KJAF CN[C@H]1[C@@H](O)C[C@@H](O[C@H]2C/C=C(\C)C/C(C)=C/C=C/CC[C@H](C)CNC(=O)/C=C/C=C/[C@H]2C)O[C@@H]1C 255209262 FINGADBUNZWVLV-ZVUYDBDISA-N 500.724 4.979 0 1 KJAF C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O 255274778 WBGZZNAMZHYYCP-SMHCZNMYSA-N 588.826 4.542 0 1 KJAF CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccccc3)C[C@@H]2C)c2ccc(C)c(Cl)c2)CC1 299855806 GMHKDASFRJNUHU-DEOSSOPVSA-N 525.137 4.836 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H](CO)Cc3ccccc3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 299874120 AVXLDFSBUSUERL-SNTUXTEOSA-N 578.709 4.811 0 1 KJAF CCOC(=O)c1ccc(NC(=S)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc1 473082753 LDSMZSMOBOKJSD-GVQBMFDGSA-N 620.680 4.580 0 1 KJAF COc1cc(CN(C[C@@H]2CCC[C@@H](C(=O)O)C2)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O 473228891 VEDDYXXOZKMNNY-XLGIIRLISA-N 564.679 4.612 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5Cc6cc(Cl)ccc6O5)[nH]c4c3)cc2)CC1 587079946 IYEXIZYIRKFFRV-HHHXNRCGSA-N 516.045 4.935 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3c[nH]c4ccc(F)cc34)nc1-2 587174893 NTFSUNWZBMGRFC-UHFFFAOYSA-N 507.508 4.697 0 1 KJAF CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587433306 QHMFBDMVTLGASW-VQSKLHEBSA-N 778.944 4.795 0 1 KJAF COC1=C(c2ccc(O)cc2)Oc2cc(O)c(OC)c(O)c2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587533299 SKCDOEZPXVIQFJ-LJAQVGFWSA-N 502.519 4.959 0 1 KJAF Cc1ccc(NC(=O)CN2C(=O)[C@]3(Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc32)cc1 587595546 OYTINNBYGUVUDQ-YZNIXAGQSA-N 506.514 4.543 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)Nc1c(Br)ccc(Br)c12 587686911 UHCHLZLZBVNVRJ-SKLCBMLGSA-N 519.006 4.843 0 1 KJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C[C@@]3(C)C(=C2)[C@@H](F)C[C@H]2[C@@H]4C[C@@H](C)[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@]23F)N1 587719756 RFNCISQQVVVSOZ-BLUPSEAWSA-N 624.538 4.606 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CC(=O)Nc2ccc(I)cc2)N1 587737946 IILJDOQUYMJPDW-JEOXALJRSA-N 517.180 4.971 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(O)ccc1Oc1c(CO)ccc(NCCN(C)C)c12 587743498 WSRRXYYTLHMEJC-QZXCRCNTSA-N 542.449 4.691 0 1 KJAF Cc1cccc(NC(=O)CN2C(=O)[C@@]3(N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc32)c1 587769051 MHVWFOQPKBCROO-YHAMSUFESA-N 508.391 4.660 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(OC5CCC5)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C 587950497 CCZVGHHTOOJYGO-UHFFFAOYSA-N 529.622 4.760 0 1 KJAF COc1ccc2c(c1)O[C@H](c1cccc(OC)c1OC)C(=O)[C@]21c2c(ccc(OC)c2OC)C[C@H](C)N1C 962621168 BFSPWZCCEKLJHF-OWNTXAJTSA-N 519.594 4.552 0 1 KJAF COc1ccc([C@@]2(c3ccc(CN4CCC5(CC4)OCCO5)cc3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1 962623320 BFDNISBUXVGGDH-QCENPCRXSA-N 598.618 4.824 0 1 KJAF COc1ccc2c(c1OC)[C@@](CSc1nc3sc(C)c(C)c3c(=O)n1N)(c1ccc(F)cc1)N(C)[C@@H](C)C2 962635915 VCZFNQIIWVSIJN-OHZJNBGDSA-N 554.713 4.857 0 1 KJAF COc1ccc(Br)cc1[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962927915 PZERJMQTFRHRNJ-NVQXNPDNSA-N 542.382 4.663 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)nc1O 963000499 XGYHQRUNMMMKON-SSEXGKCCSA-N 643.018 4.944 0 1 KJAF CN1C(=O)C[C@@H]2CN[C@@H](c3cc(Br)cnc3OC[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3cccc1c32 963035597 RZKPJKQGKQAAHY-OBWXTZQISA-N 557.489 4.623 0 1 KJAF CCOC(=O)[C@]1(c2ccc(CC)cc2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963064030 JSFVPJIEVACICJ-JYUFKMNQSA-N 536.625 4.534 0 1 KJAF CCOC(=O)CC[C@]1(c2ccc(CN3CCC4(CC3)OCCO4)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963183011 PSCBHKWGIKYQDF-ABYGYWHVSA-N 611.057 4.884 0 1 KJAF CCC[C@]1(c2ccc(OC(F)(F)F)cc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963702527 JYRVNUWWJVVHSQ-PNIUZAESSA-N 542.554 4.661 0 1 KJAF O=S(=O)(c1ccc(Cl)cc1)N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCNCCc1cccc2c1OCO2 1772569825 KNOBJQRYESUOGU-WXVZLDJUSA-N 574.187 4.935 0 1 KJAF CCC1=C[C@H]2CN(C1)C1=C(Cc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C(=O)N(C(C)C)C1=O 1772621788 XRMMCLYQDGRCDG-DMNCZJKKSA-N 916.085 4.827 0 1 KJAF COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1 1772635860 ADXWUOCLGQOCFF-UHFFFAOYSA-N 510.997 4.827 0 1 KJAF COc1ccc(Cn2nc(-c3ccoc3)cc2Nc2cc(O)cc(O)c2C(=O)N2Cc3cccnc3C2)cc1 1857534336 LVKDQXNILBGLHW-UHFFFAOYSA-N 523.549 4.906 0 1 KJAF COc1ccc(CCNc2nc(Cc3ccccc3)[nH]c3nc4cc(-c5nnn(C)n5)ccc4c2-3)cc1OC 1857587414 YTWNWXUZZZKBAO-UHFFFAOYSA-N 520.597 4.516 0 1 KJAF CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(Cc3ccccc3)CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O 1857626628 ROFWJTSWPAIKGP-CHLOHEIQSA-N 803.979 4.618 0 1 KJAF CC(C)=CCCC(C)=CCCC(C)=CCC[C@H](O)[C@](C)(O)CC[C@](O)(CC(=O)O)[C@](C)(O)CC[C@H](O)C(C)(C)O 2356410789 ROARLQWJGDIJMG-QEUCNGRWSA-N 570.808 4.947 0 1 KJAF CO[C@H]1C[C@@H](O[C@@H]2[C@H](O)C[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)C=Cc4ccccc4)[C@@]4(C)[C@@]5(O)CC[C@]4(O)[C@@H](C)OC(=O)CC(C)C)C3)O[C@@H]2C)O[C@H](C)[C@H]1O 2356452014 ADMBNTBVGLWGFH-RQGFLLTQSA-N 871.074 4.900 0 1 KJAF C[C@H]1[C@]23CO[C@@]1(O)[C@H](O)C[C@H]2[C@@]1(C)CC[C@]2(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]2(C)[C@@H]1C[C@H]3O 2356464722 AVUJRZZPEKNXMR-JLGFAJFGSA-N 504.708 4.593 0 1 KJAF COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc([C@H](c2cc[nH]c(=N)c2)[C@H](CO)Cc2ccc[nH]2)c1O 2356491996 UMDPEYUMRGATNV-CCMBNZGMSA-N 591.749 4.702 0 1 KJAF COc1ccc2c(c1)[C@H](OCCC1=C[C](N)NC=C1)[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2 2356809491 NKHNXFIXOKDEDN-KTQSXMKOSA-N 533.645 4.707 0 1 KJAF CC=C(C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2C4=CCNC(N)=C4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)[C@@H]2CCC4=C[C@H](N)NC=C4C[C@@H]2[C@@]1(C)O3)C1(O)CCCC1 2356814836 CLPZYWMATJALDX-GXDHQQAASA-N 875.032 4.804 0 1 KJAF COc1ccc([C@@H]2C=CCN(S(=O)(=O)/C=C/c3ccccc3)CC(=O)N2Cc2ccc(F)cc2)cc1 18208195 DCTNPDNRYKVBHB-LTVIDTAPSA-N 506.599 4.777 0 3 KJAF CCOc1cc2nc(=S)n(Cc3ccc(C(=O)NCCCN(CC)CC)cc3)c(O)c2cc1OCC 253496871 SUUYPYUEEZNNJQ-UHFFFAOYSA-N 512.676 4.779 0 3 KJAF COc1ccc(CCNC(=O)c2ccc3c(c2)[C@H](N(Cc2ccccc2)C(C)=O)CC2(CCN(C(C)=O)CC2)O3)cc1OC 777838 KZSSOGJTQVKPCD-SSEXGKCCSA-N 599.728 4.930 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 4338610 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4.733 0 1 KJAF CCn1nc(C)c(Br)c1C(=O)NC[C@@](O)(C[C@@]1(C)CCCc2ccccc21)C(F)(F)F 28824189 DPCWMMYFTXHIPG-RTWAWAEBSA-N 502.375 4.681 0 1 KJAF CN(C)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1 29042488 FVIIFUOCWXBFMO-UHFFFAOYSA-N 508.600 4.985 0 1 KJAF Cn1nnnc1-c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(F)(F)F)c1 29393950 TZPRYUQCKRSRIX-SFHVURJKSA-N 519.547 4.501 0 1 KJAF CO[C@H]1O[C@@H]([C@@H](O)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12 49694732 WYWAMKOIDUUTQQ-LEVNGWQZSA-N 640.729 4.987 0 1 KJAF COc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1 49695170 XQDRFXUPGZPPOW-HHHXNRCGSA-N 619.850 4.568 0 1 KJAF Cc1ccc(C)c(Cn2c(-c3ccccc3)c(CCNc3ncnc4c3ncn4[C@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c3ccccc32)c1 49771615 WEHUVKFZHBKLJE-OXWPWTPBSA-N 657.775 4.666 0 1 KJAF C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O 49833047 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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C(/CC(=O)O)C(=O)O 95557757 CBXCNCWCPJOWIG-FSRGMCFTSA-N 636.742 4.668 0 1 KJAF CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@@H]1CCO 95665087 YBJDMCPYPJWKRF-AVCSGNNYSA-N 573.694 4.976 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O 95708970 SHPIAANKGKCCSI-ZENTWMBTSA-N 577.625 4.703 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1 95847071 OZYYCECXSZQYIA-GNBJCERTSA-N 619.115 4.664 0 1 KJAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cccs2)CC1 95865831 PMZPEHFUKSDDHN-QHCPKHFHSA-N 584.695 4.681 0 1 KJAF Cc1cccc(C)c1OCC(=O)N(Cc1ccccc1)C[C@H]1CNC[C@H]1CN(CC(C)C)S(=O)(=O)c1ccccc1 96167328 MQRMHPRUUKDEKO-IHLOFXLRSA-N 577.791 4.894 0 1 KJAF COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCN(C)S(=O)(=O)CC4=O)cc1 96172326 VDLZAACXHAEIRJ-UHFFFAOYSA-N 551.709 4.719 0 1 KJAF CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)CC1 96175796 CESVYDZSWQJZJF-YTTGMZPUSA-N 645.870 4.980 0 1 KJAF CCCn1cc(-c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(-c5cn(CCC)c(=N)nc5N)cc4)cc3)cc2)c(N)nc1=N 101117643 UNEIKXVPGNAGDL-UHFFFAOYSA-N 616.730 4.862 0 1 KJAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)CC1 104198520 ZKUZUJBMEFXJOC-XRKRLSELSA-N 517.073 4.853 0 1 KJAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccc(O)cc1 104381566 ZKLANCHVCDHHKV-QQZUFSEGSA-N 611.183 4.785 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@H](N(C[C@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)NCc3ccccc3N)ccc1O2 104456109 FJFHIJFVSMWVBK-PPTMTGTBSA-N 625.770 4.794 0 1 KJAF COc1cc(CCNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc(OC)c1 104516889 NBRAYIRACBKKFU-QJZXFKJJSA-N 632.754 4.721 0 1 KJAF CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1)C(=O)c1ccccc1 104638884 DSDDIUCEWLIYEW-WUFINQPMSA-N 597.634 4.593 0 1 KJAF COc1ccc(OC)c(CC(=O)NCCCNc2nc(NCCCc3ccccc3)c3cc(OC)c(OC)cc3n2)c1 105119884 UTICZAOMGGMPMV-UHFFFAOYSA-N 573.694 4.870 0 1 KJAF COc1ccc(CCCC(=O)N[C@H]2CCN(c3nc(NCCCOC(C)C)c4cc(OC)c(OC)cc4n3)C2)cc1 105131618 RMZIFXIRGJNNDN-QHCPKHFHSA-N 565.715 4.600 0 1 KJAF COc1cc2nc(N3CC[C@@H](NC(=O)c4ccc5[nH]nnc5c4)C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105133245 HZRWURKICRRIMY-GOSISDBHSA-N 573.057 4.501 0 1 KJAF COc1ccc(CCNc2nc(NCCc3cccc(OC)c3OC)nc3cc(OC)c(OC)cc23)cc1OC 105147488 ODYXJPZOCWULJS-UHFFFAOYSA-N 548.640 4.991 0 1 KJAF COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(N[C@H]3CCCCNC3=O)c2cc1OC 105156472 ANMZHADGABQEGR-QFIPXVFZSA-N 559.692 4.983 0 1 KJAF C=C/C(C)=C\C[C@@]1(C)[C@@H](C)[C@H](OC(=O)CCC)[C@@H](OC(C)=O)[C@]23C(=C[C@H](OC)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O 145702768 WJFSBKDDKDZRMR-UDROXBBMSA-N 576.683 4.565 0 1 KJAF Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCC3)nc12 148167342 FUYCFTXWHHPOLQ-UHFFFAOYSA-N 579.631 4.951 0 1 KJAF COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)cc2c1[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)c(=O)n(C)c1)C2=O 149967267 TXDFWLNVHGGETB-CMJOXMDJSA-N 584.460 4.925 0 1 KJAF Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)nc2ccccn12 150286028 YPILCPWOTPAOLK-UHFFFAOYSA-N 505.474 4.635 0 1 KJAF CC(C)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(OCC(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1 150620969 LAPYFJAKDZMHNT-YTTGMZPUSA-N 635.677 4.793 0 1 KJAF CNC(=O)n1ccc2cc(Oc3ccnc(NC(=O)c4ccc([C@H]5CCNC[C@@H]5F)cc4)c3)c(OC)cc21 169711494 KXHGAMISYFRADR-YADHBBJMSA-N 517.561 4.692 0 1 KJAF Cc1cc(-c2cn(CCNC(C)(C)C)c(C3CCN(c4ncnc(N)c4-c4cn[nH]c4)CC3)n2)ccc1F 218722706 PTOIXCNADVPLTL-UHFFFAOYSA-N 517.657 4.532 0 1 KJAF CN1CCC[C@H]1CCNC(=O)OCCC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 253656717 XVDLNIRTXGRRQZ-GOTSBHOMSA-N 520.095 4.841 0 1 KJAF CC[C@H]1OC(=O)C(C)=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCNCc3ccccc3)C(=O)O[C@]12C 253690426 FMBXIUPQQCISSW-QQNZDEAKSA-N 729.956 4.721 0 1 KJAF CC1(C)CC[C@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@@H](OCC(=O)O)C(=O)O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 257595468 WEUHEQAOZHTARY-CAUPABMESA-N 764.906 4.686 0 1 KJAF endogenous,in-man COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@H]2CCc3ccccc32)c1 299875878 DQRIUAUIECNLKV-QUFBTCJSSA-N 528.649 4.740 0 1 KJAF O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 299886106 WOPITWVNVOWYOA-GGCFSWKVSA-N 579.713 4.852 0 1 KJAF CC(C)Oc1ccc2nc([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@H]7CCC(=O)[C@@]7(C)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@H]3O)[nH]c2c1 586911818 UAQJLFLSDGPPBC-DAXNDTIASA-N 594.749 4.747 0 1 KJAF Cc1cc(F)c2[nH]c([C@H]3O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]6[C@H]5CC[C@]5(C)[C@H]([C@H](C)O)CC[C@H]65)C4)[C@H](O)[C@@H](O)[C@@H]3O)nc2c1 586914612 WWOWGOBFUBYHMG-FNYWWVCASA-N 600.772 4.915 0 1 KJAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c(Cl)c(Br)cnc4[nH]3)cccc12 586944350 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N=C(N)N[C@@H]1Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@@H]2C=C3C[C@@H](C[C@H](CCO)O[C@@H]3c3ccc(O)cc3)[C@H]2c2ccc1cc2 2356856931 SETSCWPQULPUAZ-HFHWMYGFSA-N 633.767 4.714 0 1 KJAF CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@]12C 72102219 ZDGSPOIQGPOOKY-ZQDYSYBYSA-N 564.230 4.682 0 3 KJAF C=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1 1653898 XONWPKUJNMMKBG-UHFFFAOYSA-N 514.166 4.864 0 1 KJAF COc1cc([C@@H]2CN3C(=O)CN(CCCOC(C)C)C(=O)[C@@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 2138313 DSNYWQYDTPGYEI-GTYOFVGBSA-N 533.669 4.810 0 1 KJAF biogenic CCCC[C@@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)O 26387087 GWMBPTBOMGCAGT-QQWJIEJLSA-N 604.192 4.995 0 1 KJAF CN(C)C(=O)c1cnc2c(c(C(C)(C)C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1 26578701 KGQVWTUDJMKFST-UHFFFAOYSA-N 575.680 4.533 0 1 KJAF CCOC[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1 26820187 XEBCRNACUABGQF-VWLOTQADSA-N 549.697 4.653 0 1 KJAF 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C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)C[C@H]2C[C@@H]1C2(C)C 82213183 XHEZCFZVYUEEOA-SMILOVMPSA-N 537.745 4.512 0 1 KJAF O=C(C[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1 84619207 SWJSEWUYQWCNLL-JOCHJYFZSA-N 571.530 4.602 0 1 KJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccccc3F)ccc2OC[C@@H](C)N(CC2CC2)C[C@H]1C 95680850 BZTADFUQRQDONW-UDCNLSRBSA-N 512.626 4.686 0 1 KJAF COc1cccc(NC(=O)N(C)C[C@H]2Oc3cc(/C=C/c4ccccc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 95729811 YYIITOFWTJNFFY-LKWYHYIHSA-N 579.719 4.798 0 1 KJAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1c(C)noc1C)OCCCC[C@@H](C)O2 95750480 BRRHJLHPHRZHNS-BERQSPAOSA-N 704.847 4.656 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1 95773460 CTCUQDBEAMVDEF-UWWLJTJFSA-N 705.871 4.743 0 1 KJAF Nc1ccc2c(c1)[nH]c(=O)n2C1CCN(C(=O)NC2C[C@H]3CC[C@H](C2)N3Cc2ccc3cc(F)ccc3c2)CC1 101513417 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N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1ccc(Cl)c(Cl)c1Cl 963688124 RGRNBUFLIXBLFE-SXWKCWPCSA-N 519.812 4.850 0 1 KJAF CCOc1ccc(-c2nc(C(N)=O)c3nc(O)n(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3n2)cc1 1857546341 ZEXNIGGJLKNRKM-UHFFFAOYSA-N 511.382 4.723 0 1 KJAF COc1cc(/C=C/C(=O)OCCCO[N+](=O)[O-])ccc1OC(=O)OCN1C(=O)S[C@H](Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O 1857567366 GYECQXXLKPHUJM-DCEUBDQSSA-N 710.718 4.540 0 1 KJAF Cc1ccc(Cn2cc(CCC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5ccccc5)s4)s3)nn2)c(C)c1 1857583164 UEYZNLMORAVFHM-UHFFFAOYSA-N 615.789 4.964 0 1 KJAF COc1ncc(-c2cc(OCC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857605546 IGXAFEIHWNLFBZ-UHFFFAOYSA-N 569.634 4.808 0 1 KJAF COc1cc(/C=C/C(=O)OCN2C(=O)S[C@@H](Cc3ccc(OCCN(C)c4ccccn4)cc3)C2=O)ccc1OCCCCO[N+](=O)[O-] 1857620444 WVRSNXLXRUCDSJ-VFBAWPKZSA-N 680.736 4.793 0 1 KJAF COc1cc(C[C@H](O)[C@@H](CC(=O)C[C@H](c2ccc(O)c(OC)c2)C2CCCCC2)OC(C)=O)ccc1O 2356349344 CWCMTCVSPMFHGA-RSRUXJMGSA-N 514.615 4.664 0 1 KJAF CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N(C)C)[C@@H](c2ccccc2)Oc2ccc(cc2)C=CNC1=O 2356396414 KHZCAMRJBXAZCY-IFFVVMMRSA-N 704.872 4.568 0 1 KJAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@]([C@H](C)OC(=O)C=Cc4cc(OC)c(OC)c(OC)c4)(C1)[C@@H]23 2356436109 AQWHXZBHKZKUNV-XETCYYNGSA-N 604.700 4.715 0 1 KJAF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@H](CCSC)C(=O)O)C(=O)N32)cc1 2356588326 PWNUYYGIBZFDGP-MAARLIENSA-N 598.681 4.596 0 1 KJAF CC=C(C)[C@@H]1O[C@]2(C[C@H]3C[C@@H](CC=C(C)[C@H](OC(=O)C(C)C)[C@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]1C 2356699041 ZTHCHEYYZNTCSW-UJJKARAZSA-N 756.930 4.807 0 1 KJAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3cccc(Br)c3)C(=O)[C@@]21Cc1ccccc1 38152068 HVSAKMWXWPCJLS-SFOWLQBLSA-N 572.459 4.884 0 3 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccccc1 72105242 CTCUQDBEAMVDEF-DSTDORTESA-N 705.871 4.743 0 3 KJAF COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](CO)Cc2ccccc2)cc1OC 768726 GXVPKKKWUNFHCW-YQIFXUADSA-N 573.871 4.931 0 1 KJAF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)cc1 4046036 JSGNUGWXIJULLS-IXCJQBJRSA-N 547.652 4.628 0 1 KJAF COc1ccc2cc(-n3nc(C)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)ccc2c1 13442886 JUAPVVCKDMHXRU-UHFFFAOYSA-N 512.591 4.909 0 1 KJAF COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN(CCc2ccccc2)C(=O)Oc2ccccc2)cc1 27193821 FHBWTMUSDPDZRJ-MHZLTWQESA-N 566.720 4.981 0 1 KJAF C[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C 27411572 HLZFFRNOPQUTAL-LLXHICIGSA-N 621.798 4.763 0 1 KJAF CC(C)NC[C@H](O)COc1ccc(NC(=O)CCCCCCCCC(=O)Nc2ccc(OC[C@@H](O)CNC(C)C)cc2)cc1 27856486 KPTXIXFKQCUERL-KYJUHHDHSA-N 614.828 4.860 0 1 KJAF C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](Cc1ccccc1)C(=O)O)C3=O 38522249 MUPAWUGNYWIXIO-PNKUENNOSA-N 533.665 4.951 0 1 KJAF biogenic O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 49802933 YTRHOROJBBRRKP-DLLPINGYSA-N 536.628 4.562 0 1 KJAF C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)OC(C)=O 49823261 XDSYTCKUOLOFAP-WSJTUFDFSA-N 635.839 4.868 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)/C=C/c3ccc(Cl)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 84538247 LDESPTBMYRZWBO-SPMYTZGXSA-N 578.017 4.900 0 1 KJAF Nc1ccccc1NC(=O)/C=C/c1ccc([C@H]2CN(C3COC3)C[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 95579812 MEKYXYYRTRSBSM-HKGQOMTBSA-N 517.029 4.627 0 1 KJAF C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCCCC2)c1)c1ccccc1 95589583 VRLRPDKBMQDZOW-NRSKXHDUSA-N 513.682 4.756 0 1 KJAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/C(=O)N1CCc2cc(Br)ccc21)CCC(N)=O 95610809 NLDJPJNIXHPWIS-VDRCVOBUSA-N 746.703 4.713 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95662106 VCVIZFGCRJKFPD-IEOSBIPESA-N 593.721 4.663 0 1 KJAF CC(C)[C@H](C)NC(=O)N(C)C[C@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C 95678631 BIOSPGAGQAHCPR-SQVYLTPJSA-N 548.728 4.889 0 1 KJAF C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1 95736316 ZCAOAHPFTIOTOW-QXXCKKGJSA-N 723.861 4.882 0 1 KJAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95750025 ZLCXTEHSOZQRCR-VIYORZMQSA-N 646.851 4.641 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 95820820 NSEOIECYXQTLPG-HHJKRLRDSA-N 593.647 4.548 0 1 KJAF CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95825813 JZEVKSWSVNZKOH-RPQPUBLWSA-N 596.769 4.784 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C1=O 95854983 PVQMHFFEVRVVRW-RYTUXRKISA-N 619.115 4.664 0 1 KJAF CCCCCCOc1cc(NC(=O)c2ccc(I)cc2)ccc1N(C)S(C)(=O)=O 96907094 DFQLLSMYTAXPIE-UHFFFAOYSA-N 530.428 4.898 0 1 KJAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(-c3ccccc3)cc2)CC1 104249230 QEOFDPUFRMTEJS-LMSSTIIKSA-N 517.073 4.853 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCCN3CCCC3)ccc1O2 104454717 LKMOKEGSRRVJIW-ZQWAWDFXSA-N 630.830 4.747 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 104478533 ZISNGJZXXBYGTC-IZLXSDGUSA-N 590.717 4.589 0 1 KJAF COc1ccc(CCNC(=O)[C@@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1OC 104567768 MYIPNOXXSYMTBA-LHJALYHRSA-N 610.748 4.668 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@H](OCC3CCCCC3)C[C@@H]2C(=O)NCCOc2ccccc2)cc1OC 104576998 SPBZIUFWFCSDTB-VSGBNLITSA-N 552.712 4.788 0 1 KJAF CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCc1ccc(F)cc1)C(=O)c1ccccc1 104605753 AERJMVUQTLOUPC-KYJUHHDHSA-N 573.709 4.740 0 1 KJAF CC[C@@H](C)CNC(=O)Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3 105228595 BRQQBPKIJSMDBV-MRXNPFEDSA-N 555.557 4.777 0 1 KJAF COC(=O)c1c(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)c(=O)c2ccc(C(F)(F)F)nc2n1-c1ccccc1 169694283 ZGINXPRAHZKFBQ-UHFFFAOYSA-N 547.493 4.511 0 1 KJAF Cc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cccc(C)c4)s3)s2)c1 169698065 MQQIIIYNSSMQIT-UHFFFAOYSA-N 552.751 4.887 0 1 KJAF CN1CCC(N2CCN(CCOc3cc(NC(=O)/C=C\c4ccccc4Cl)ccc3Br)CC2)CC1 206903743 AWIMDACXPWHYIY-TWGQIWQCSA-N 561.952 4.845 0 1 KJAF CO[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)C[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1c2ccccc2C[C@@H]1OC 219915075 CCLMMXKFVLNWAO-STJBOXKPSA-N 571.139 4.653 0 1 KJAF CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H]([C@@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 255222403 KDWCVPQWIDTNJV-XCGDIRRNSA-N 905.132 4.914 0 1 KJAF CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](NCCc5c[nH]c7ccccc57)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 255275620 WFTXKUDWUNYKGR-DPSGSKFKSA-N 630.826 4.869 0 1 KJAF O=C(N[C@H]1CC[C@H](O)CC1)c1ccc2nc(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)[nH]c2c1 261192732 ZSYVHKACCYTHOX-MXVIHJGJSA-N 503.566 4.750 0 1 KJAF COc1ccc(C[C@H]2NC(=O)C=CC[C@@H]([C@H](C)[C@@H]3O[C@H]3c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl 299812297 PSNOPSMXOBPNNV-BOUJSWFKSA-N 655.188 4.734 0 1 KJAF COc1ccc(OC[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCC2)cc1 299865607 NYRARYNPONJLSK-RONNFESSSA-N 691.914 4.934 0 1 KJAF 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C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1 84705740 JXKITFISSUACPQ-OAQYLSRUSA-N 572.772 4.833 0 1 KJAF Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CCCC(=O)N3CCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCCN(C(=O)OC(C)(C)C)CC3)O2)c(=O)[nH]c1=O 95543997 FZSCJHMFWIZNSP-HZFRXHCASA-N 864.011 4.859 0 1 KJAF C[C@@H]1C[C@H]([C@H](OC(=O)N(C)C)C(C)(C)O)O[C@@H]2[C@H](O)[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21 95561395 HPBGRYQWSAWDGK-RQOUFCPESA-N 561.804 4.998 0 1 KJAF CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 95610079 GZLJWPHAIJJFOD-SWLRBKCESA-N 833.088 4.712 0 1 KJAF CNc1ccc(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)O)c(C(=O)Nc2ccc3c(N)nccc3c2)n1 96283218 OGSWPCCMSSMXTK-UHFFFAOYSA-N 526.597 4.647 0 1 KJAF O=S(=O)(N[C@H]1CC[C@@H](N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1ccc2c(c1)OCCO2 101132118 PPAIEDLGYFCKEB-MEMLXQNLSA-N 554.631 4.868 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)[C@H]3COC[C@@H]32)OCO4)cc(OC)c1OC 103224584 LRHMTIHPIYNKCL-BAAZAXTHSA-N 624.712 4.702 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2cccc(OC)c2OC)cc1OC 104520431 AJROTNRUAHYUGC-VMPREFPWSA-N 604.744 4.979 0 1 KJAF CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCc1ccccc1Br)OCC 104570798 GKWDHSFWRKLPIC-GMAHTHKFSA-N 573.465 4.898 0 1 KJAF COc1ccc(CCCC(=O)N2CCN(c3nc(NCCc4cccc(OC)c4OC)c4cc(OC)c(OC)cc4n3)CC2)cc1 105114914 NZBMIOMHVJBMEX-UHFFFAOYSA-N 629.758 4.999 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O 115151750 USAQHNLWDQWPQP-GOSISDBHSA-N 569.584 4.824 0 1 KJAF CC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(OC(F)F)cc21 148265177 YWWMFZXHGMSYBU-VLIAUNLRSA-N 540.901 4.956 0 1 KJAF COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)cc1C(C)C 150611869 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Cc1ccccc1Cc1nc2cc(-c3nn([C@H]4CC[C@H](N5CCOCC5)CC4)c4ncnc(N)c34)ccc2[nH]1 253666502 BYIDGOBQQNUSIG-YHBQERECSA-N 522.657 4.667 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)c1 299887379 YSZJXRZZCWZIBX-HZBYMDMISA-N 603.691 4.999 0 1 KJAF CCN(CCO)CCCOc1ccc2c(Nc3ccc(NC(=O)NC4CCCCC4)cc3)ncnc2c1 473243886 DLHDVXKHPFNZCD-UHFFFAOYSA-N 506.651 4.911 0 1 KJAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)c1F)N1CCOCC1 587139316 HILBPEIIHSGRRK-UHFFFAOYSA-N 587.187 4.934 0 1 KJAF CCOC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@]23Oc2cc(O)ccc2C(=O)[C@H]3c2ccc(F)cc2)N1C(=O)OC(C)(C)C 587339042 PQJDWWZUKLEPNK-AIRZRPPISA-N 525.573 4.980 0 1 KJAF CCOc1ccc(-c2nn(C(=O)CSc3nnc(-c4cc(C)n(C)n4)n3C[C@H]3CCCO3)c(=O)c3ccccc23)cc1OCC 587671575 UNSRRQFJRPQARY-JOCHJYFZSA-N 629.743 4.773 0 1 KJAF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2c[nH]cc(Br)c2=O)c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587942466 YYCZTEYVJFEXTH-SSSXLCFCSA-N 858.821 4.923 0 1 KJAF COc1cc([C@@H]2C[C@@]3(CC(=O)[C@H]2n2cncn2)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc23)cc(OC)c1OC 962961277 TVXDICOTGCTXPO-XRQHJSPUSA-N 586.611 4.557 0 1 KJAF Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC[C@H]1CCN(C(=O)c2cccnc2)C1 1772575905 FEZMKPBBWLJEPE-QHCPKHFHSA-N 595.666 4.950 0 1 KJAF O=C(O)[C@H](Cc1ccccc1)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)Nc1ccc2ccccc2c1 1772605977 GNYRICYSVMQDDM-KYJUHHDHSA-N 518.617 4.920 0 1 KJAF CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1 1772618685 SKDBXDGKLQALIZ-UHFFFAOYSA-N 597.680 4.705 0 1 KJAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3c3c(F)ccc(Br)c3F)cc2[nH]1 1772627154 NQALEYDYVVWHCP-QHCPKHFHSA-N 529.297 4.636 0 1 KJAF CCc1cccc(-c2c(F)cccc2[C@@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNCC3)C2)c1 1857753261 DXYLBNWMGGPYGS-OOWIMERYSA-N 539.692 4.617 0 1 KJAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2O)OCO3)[C@H](OC(=O)CC)[C@@H](C)[C@@]1(C)O 2356381529 PZUOREBOSWXUHX-JNELGQEXSA-N 572.607 4.759 0 1 KJAF 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XRSBSXFWFAEZIV-GOSISDBHSA-N 626.503 4.846 0 1 KJAF O=Cc1ccc(N(c2ccccc2)c2ccc([C@H]3Oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc5c4C(=O)[C@H]3[C@@H](c3ccc(O)cc3)O5)cc2)cc1 587293692 BMPVIFYVLXFJGJ-IWICIIJHSA-N 717.727 4.920 0 1 KJAF O=C(O)C1=NN(c2cccc(C(F)(F)F)c2)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587326046 ACFMVJNGEVMLFG-OFVILXPXSA-N 528.414 4.525 0 1 KJAF O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587659007 XZQPWEZSZUIXGA-UHFFFAOYSA-N 520.495 4.788 0 1 KJAF Cc1nc(N[C@H](C)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)cc(-c2ccc3ncsc3c2)n1 653679381 POAXIPKCSXINFU-OAHLLOKOSA-N 505.629 4.769 0 1 KJAF O=C(Nc1ccc(F)cc1)Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)cc1 653826075 HXMHUBQPOCNMBR-UHFFFAOYSA-N 505.550 4.934 0 1 KJAF COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962681574 SJADOOPHOIFWMK-RRHRGVEJSA-N 908.014 4.681 0 1 KJAF CC(=O)Oc1ccc([C@@]2(c3ccc(F)cc3F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962714876 WCANYNVMJLZOHT-UPVQGACJSA-N 509.402 4.939 0 1 KJAF COc1ccc([C@@H]2Oc3ccc(C)cc3C(=O)[C@@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)c(OC)c1 962731462 SEHLMJQCBDOLFA-COFKYPDJSA-N 511.496 4.870 0 1 KJAF C[C@H]1CCc2c(sc3nc(SC[C@@]4(c5ccccc5Cl)N[C@H](C(=O)O)Cc5cccc(F)c54)n(N)c(=O)c23)C1 962905155 YOBLROMFNQTGGX-CFMXGFMOSA-N 585.126 4.724 0 1 KJAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12C=COC=C2OCc1ccccc1 963062949 HRZPBLMUTGIXAS-JYUFKMNQSA-N 532.593 4.963 0 1 KJAF COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](F)C2)c(Cl)cn1 1772587710 RBNOVUWLKUPGBO-UUZHKXTQSA-N 544.933 4.957 0 1 KJAF CC(C)(C)NC[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC[C@H](CCN)NC[C@H]1CCc2ccccc2N1 1772608970 SXCOHVFOZUUIBR-LCTYZRBJSA-N 618.955 4.551 0 1 KJAF CN(C)c1ncc(-c2ccccc2[C@@H]2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cn1 1772618191 NLKIOYILJPLJTO-QGZVFWFLSA-N 506.550 4.677 0 1 KJAF CCCc1nn(C)c2c(NCCc3ccc(O)cc3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12 1857552311 CTLIJKCWFLBDAG-JLHYYAGUSA-N 503.603 4.872 0 1 KJAF COc1ncc(-c2cc(OC3CCOCC3)c3nc(N(C)C)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857629448 PUTGVIYLVADTRI-UHFFFAOYSA-N 585.633 4.712 0 1 KJAF COC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCN=c1c2c([nH]c3ccccc13)CCCC2 1857650065 XZBJACSADMRYGX-UHFFFAOYSA-N 543.649 4.680 0 1 KJAF C/C=C/c1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OCCCN4CCOCC4)cc23)cc1 1857744968 BAILKEZVTQZRCF-GORDUTHDSA-N 547.700 4.609 0 1 KJAF COc1cc(C=CC(=O)OCCCc2cc(OC)c3c(c2)[C@@H](CO)[C@H](c2ccc(O)c(OC)c2)O3)ccc1O 2356440660 KOBORJOWBMUJED-MNNSJKJDSA-N 536.577 4.522 0 1 KJAF CO[C@@H]1O[C@H]([C@@H](O)[C@@](C)(O)CO)C[C@H]1[C@@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C 2356441853 GSLZTOKNJMDUMN-RUWZIZCTSA-N 620.868 4.836 0 1 KJAF COc1cc2c(c(O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@H](C)C2 2356456246 WFXIYBHMFRERSV-MCDTYSSMSA-N 522.550 4.655 0 1 KJAF COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC3=C(C)C4=CC(=O)O[C@H](c5ccoc5)[C@]4(C)[C@H](OC(C)=O)[C@H]3[C@@]21C 2356541987 JQGRJAYISRZYSY-MWSCXSBASA-N 570.635 4.592 0 1 KJAF COC(=O)[C@H]1[C@@H](OC)[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]21 2356594398 SZLZWPPUNLXJEA-CIWOJBELSA-N 634.726 4.571 0 1 KJAF COc1ccc(C[C@@H]2NC(=O)C=CC[C@H]([C@H](C)C=Cc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@@H](C)CNC2=O)cc1 2356615493 IEYSWBYGDJSUEZ-KJSZRPSBSA-N 604.744 4.654 0 1 KJAF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(O)[C@]1(OC(C)=O)[C@@H]1O[C@@]4([C@H](C)CC)O[C@@]15C1=CC(=O)O[C@H](c6ccoc6)[C@]1(C)CC[C@]5(O4)[C@]3(C)[C@H]2CC(=O)OC 2356653250 HOKJOPUNHSFUMB-CVKIVTNFSA-N 724.800 4.761 0 1 KJAF COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2OCNC2CCCCC2)C[C@H](Cc2ccc3c(c2)=CCN=3)c2cc(O)ccc2-4)ccc1O 2356813942 BWBIZUWRACAICP-GYSIWRPVSA-N 720.863 4.743 0 1 KJAF CC=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](CC1=c2c([nH]c3ccccc23)=C2C[C@H]([C@@H](CO)C(=O)OC)[C@H](CC)CN2C1)C(=O)OC 2356849082 NQAUNZNQBYYYDL-CADBFNHISA-N 690.885 4.796 0 1 KJAF N=C(N)N[C@@H]1Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@@H]2C=C([C@H](O)c3ccc(O)cc3)C[C@H]3C=Cc4cc1ccc4[C@H]32 2356852675 QSEJOFSQSJXYLV-RAYOZTSLSA-N 587.698 4.562 0 1 KJAF CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 72151426 CWSAMKZMEQWAFP-KXFYALTPSA-N 653.780 4.936 0 3 KJAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2ccc(F)cc2)c(OC)c1OC 4055293 KYQUKQZQSSIWSJ-VWNXMTODSA-N 512.965 4.956 0 1 KJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 4326349 YTVJWFCFMPRBCS-PMERELPUSA-N 644.769 4.731 0 1 KJAF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc(OC)c1OC 15953759 QAEAXJAUGXIZEM-FUFSCUOVSA-N 529.637 4.769 0 1 KJAF biogenic 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CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCCc2ccccc21)C1CCCC1 1857750806 ONCKPTUZGQSPFY-ATIRDNPNSA-N 695.330 4.870 0 1 KJAF CN1CCN(CCCOc2c(OCc3ccccc3)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 1857763010 OJEKRQDHWMWKCM-UHFFFAOYSA-N 500.595 4.761 0 1 KJAF COc1cccc(CN2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]54)C3)CC2)c1 1857771113 ZXBZCLXEVFDRFN-XVXKZKHMSA-N 510.763 4.948 0 1 KJAF CC(=O)O[C@@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)C=Cc2ccc(O)cc2)[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]1OC(C)=O 2356428579 QFYWXPXFEBIELC-UMVHODAGSA-N 824.744 4.837 0 1 KJAF CC(=O)O[C@@H]1[C@H](O)CO[C@@H](O[C@H]2CC[C@@]3(CO)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]43)C2)[C@@H]1O 2356665274 AFHVUWANSQEPJI-RMILWOPLSA-N 592.814 4.510 0 1 KJAF CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)c(-c2nn[nH]n2)c1 2356752010 GNXCUJWFPCLRPP-LIEHRTPPSA-N 671.755 4.517 0 1 KJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](CCC3=CC(=O)N(CCS(=O)(=O)O)C3)C(=COS(=O)(=O)O)CC[C@@H]12 2356827837 IQBYDENPGUXJGA-DDBDAMECSA-N 573.774 4.785 0 1 KJAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 72139806 UDXLZRDTGQGCED-YGJQFJFHSA-N 565.626 4.827 0 3 KJAF CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(Cc3ccc(OC)cc3)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2128814 WUHVFMXNNPAYGP-GPNASLBKSA-N 539.632 4.816 0 1 KJAF biogenic COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC 3939114 DNJKQYXTRBILHI-QFIPXVFZSA-N 546.624 4.610 0 1 KJAF CCOC(=O)C(CCc1ncnc2c1ncn2Cc1ccccc1)(CCc1ncnc2c1ncn2Cc1ccccc1)C(=O)OCC 6019741 WWVMVPXVKOWTOB-UHFFFAOYSA-N 632.725 4.741 0 1 KJAF Cc1cc(S[C@@H]2C(=O)C[C@@](C)(CCc3ccc(O)cc3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1nccn1C 14942931 CODNKLCWFNHVHB-VAVYLYDRSA-N 585.748 4.901 0 1 KJAF CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 14943755 RYVGFQYOLRHQKG-UHFFFAOYSA-N 560.747 4.684 0 1 KJAF O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)CCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)CCO3)N1Cc1ccccc1 14945750 CPUYSKJCJDRZOR-VPZGHRDASA-N 590.720 4.939 0 1 KJAF CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@@H](OC(C)=O)[C@@H](C(C)=O)[C@@H](C=O)[C@@]3(C)C(=O)C[C@@H]12 15104349 SRFOJRRUVKWXDF-JNZHEBOUSA-N 516.675 4.730 0 1 KJAF biogenic CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2c1C(=O)N(c1ccccc1)CCC2 16052419 OMBVEVHRIQULKW-DNQXCXABSA-N 522.617 4.987 0 1 KJAF in-vitro CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1 26499953 CYSYZCDFIUAADW-LQJZCPKCSA-N 691.797 4.958 0 1 KJAF CN(C)CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 28638774 RBXSPFGCNDTMFA-MHZLTWQESA-N 543.668 4.526 0 1 KJAF CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 28979410 CADWTJXIMYKCPI-XMMPIXPASA-N 573.067 4.787 0 1 KJAF C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 34177742 VBGDQDJVTLQGNO-HPRXJFIXSA-N 512.643 4.548 0 1 KJAF C[C@]12CCC(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CN1CCN(c2cccc(N3CCCC3)n2)CC1 43640994 UPUAOIBNQPKHHU-WXZAIELKSA-N 558.767 4.556 0 1 KJAF CCn1ncc2c(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CN(C)C)cc4)cc3)nc21 45320544 XHNJXQFICQUYRG-PSWAGMNNSA-N 526.645 4.586 0 1 KJAF O=C(NC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1 49695560 BYQQBZFUEDMIQC-HSZRJFAPSA-N 559.157 4.875 0 1 KJAF O=C(CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 59713367 NWVIJGJBIZKNKJ-AQDRWCEOSA-N 641.813 4.836 0 1 KJAF Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)c(Br)s3)CC2)nc1 64548625 INNFSTZSBGTMPJ-UHFFFAOYSA-N 505.251 4.711 0 1 KJAF O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCc1ccccn1 72113820 RPJPWDVVWYLNSM-UHFFFAOYSA-N 567.857 4.970 0 1 KJAF CN(C)CCCn1cc(CN2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)CC2)cn1 72123683 XUUJEVQPTANGLC-UHFFFAOYSA-N 711.246 4.647 0 1 KJAF O=C(NCCCC[C@@H](NC(=O)c1coc(-c2cccs2)n1)C(=O)N1CCCCC1)OCc1ccccc1 82085058 CIBKSFRHFIXTKK-OAQYLSRUSA-N 524.643 4.611 0 1 KJAF CC(C)C[C@H](CO)NC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82197016 KQBHOVKAFNVWGC-JYKCZYAFSA-N 520.714 4.965 0 1 KJAF COc1ccc(CCNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)cc1OC 82213407 ULNUHZMFFZKVNI-JWQCQUIFSA-N 534.653 4.753 0 1 KJAF COc1cc(-c2nnc(SCc3ccccc3Cl)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 84653177 UPCQCJQGJIQFSP-UHFFFAOYSA-N 536.997 4.849 0 1 KJAF O=Cc1ccc([C@@H](C2CCCCC2)[C@H]2[C@@H]3C=C[C@@H]4N2[C@]4(O)[C@H]3[C@@H]2CC[C@H]3C[C@@H](O)C4(CCCC4)[C@@H]3N2)cc1 85547704 RTXNMPGXRIGHIR-NQCFIXPVSA-N 516.726 4.782 0 1 KJAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95774689 IHUQWEOIKVWRCY-PWTWFPBBSA-N 665.853 4.984 0 1 KJAF C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1 95781638 SDZYTDXKXKHZJE-XLXCLFHOSA-N 624.823 4.535 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95810049 FAYZOVSBUBWWFB-LOTJKCTMSA-N 702.809 4.909 0 1 KJAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ncc(-c4cccc(C(F)(F)F)c4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95810324 IGAVLLODVLHWIF-UNVFRBQDSA-N 591.652 4.617 0 1 KJAF CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95822427 YZTWEKNKNNRJIX-BCVXLEMTSA-N 603.826 4.933 0 1 KJAF C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCN(C)C)ccc2O1 95848952 JFYCRGDKJYTAQK-FBTROWELSA-N 654.849 4.623 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O 95854305 YBWLPIUOXZDSAX-RYTUXRKISA-N 619.115 4.664 0 1 KJAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@@H](Cc1ccccc1)C(=O)N2 104377403 ZESWXRBNGFQPMB-FBBJSWSOSA-N 610.799 4.820 0 1 KJAF O=C(NCCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1)OCc1ccccc1 104494832 XIDQEQAZHZCHIH-RRPNLBNLSA-N 599.606 4.704 0 1 KJAF O=C(NC[C@@H](O)c1ccccc1)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cccnc1Oc1ccccc1 104561792 DTEPUWNDEKTWDD-WIIGKZCBSA-N 543.664 4.904 0 1 KJAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OCc1ccccc1 104610683 XQQJLQZUAVSRBL-ZGYHLWMKSA-N 574.718 4.526 0 1 KJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)Cc1ccccc1OCc1ccccc1 104610686 XQQJLQZUAVSRBL-ZEWQTRQVSA-N 574.718 4.526 0 1 KJAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCNCC3)co2)cc1 104947622 MGRWNUAXOHRAEX-GDLZYMKVSA-N 619.763 4.928 0 1 KJAF COc1cc2nc(N3CCC(CNC(=O)CCc4ccc(F)cc4)CC3)nc(NCc3ccco3)c2cc1OC 105135859 XBXGZDSZKLQLKB-UHFFFAOYSA-N 547.631 4.957 0 1 KJAF 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927.189 4.619 0 1 KJAF COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N([C@H]2CC[C@H](NC(C)=O)CC2)C3=O)c(OC)n1 261175800 UUVPTAYZKNPPLL-TXTKFYIRSA-N 553.063 4.584 0 1 KJAF CCNC(=O)N1CCC(Nc2cc(-c3c(-c4ccc(F)cc4)nc(S/C=C\C(=O)O)n3C)ccn2)CC1 299861441 IFQKWVFKEBTLIM-PTNGSMBKSA-N 524.622 4.584 0 1 KJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cccc(Oc2ccccc2)c1 299875699 DIWQRFDYWAVKCJ-AVXDPSIRSA-N 550.655 4.999 0 1 KJAF COc1ccc(OC)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)N[C@H](C)CCc2ccccc2)c1 299878076 IILOLOMIPHGACX-QIDLSXJSSA-N 516.638 4.641 0 1 KJAF O=C1N(Cc2ccccc2Br)c2cccn2S(=O)(=O)N1Cc1cccc(Br)c1 473082996 MAQCGOJLWZBCOR-UHFFFAOYSA-N 525.222 4.748 0 1 KJAF O=C(O)CN(c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 473124798 XEACSCDYNLDUDF-UHFFFAOYSA-N 623.492 4.706 0 1 KJAF COc1cc(-c2ccc3[nH]cc(C(C)=O)c(=N[C@H]4CC[C@H](CN5CC[C@H](O)C5)CC4)c3c2)cc(Cl)c1O 473164963 IIKSJECAQBIROY-NYVOZVTQSA-N 524.061 4.931 0 1 KJAF 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COCCOc1cccc(F)c1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963442546 DWAATGGWKHSRIC-IADCTJSHSA-N 502.542 4.747 0 1 KJAF CCOP(=O)(OCC)[C@H]1C[C@H](Cn2c(=O)n(C(=O)c3ccccc3F)c(=O)c3ccccc32)ON1Cc1ccccc1 1772573655 DHYGLLUCPWRFFI-AMGIVPHBSA-N 595.564 4.789 0 1 KJAF Cc1c(-c2cccc(C(F)(F)F)c2)c(=O)c(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cn1CC(C)C 1772627221 TVSXQEUWPWGWJV-UHFFFAOYSA-N 520.573 4.832 0 1 KJAF CO[C@H]1CN(c2nc(-c3cccc(C)c3OCc3ccc4c(c3C)CCN(C3COC3)CC4)cs2)CC[C@H]1C(=O)O 1772633922 NZFRJTLFYPBRQK-PXJZQJOASA-N 577.747 4.731 0 1 KJAF Nc1n[nH]c2cccc(-c3ccc(C(=O)NCCNC(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c12 1857552349 JFLHOEAKUBGSFZ-UHFFFAOYSA-N 501.896 4.644 0 1 KJAF C=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C 1857609876 UUCKDCIVSFGIHI-UHFFFAOYSA-N 638.194 4.547 0 1 KJAF CNC[C@@H]1CCC[C@H](CCCC(=O)[C@H](O)C(=O)CCc2cc(OC)c(O)c([C@@H]3c4cc[nH]c(=N)c4C=C[C@]3(CO)Cc3ccc[nH]3)c2)C1 2356292886 JYQUXELRYPBWPF-FKGHCNKZSA-N 658.840 4.544 0 1 KJAF 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C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O 95847760 ZCWFLIQXFDCFQH-VUKRRIEASA-N 603.764 4.656 0 1 KJAF COc1ccc(Cc2cc(-c3cccs3)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 96271814 VROSUPCUGJFTRW-UHFFFAOYSA-N 510.413 4.972 0 1 KJAF COc1cc(-c2nc3sc4c(c3c(=O)n2[C@@H](Cc2ccccc2)C(=O)O)CCCC4)cc(OC)c1OC 96928925 BNIBVADRPBCQKF-IBGZPJMESA-N 520.607 4.898 0 1 KJAF C/C=C(/C)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@@]3(C)C[C@@H](O)[C@]21CO 100776699 BKBHDJLHSWOMFP-OZSCGFFVSA-N 588.826 4.543 0 1 KJAF endogenous,in-man Nc1ncnc2c1c(-c1ccc3[nH]c(Cc4cc(F)cc(F)c4)nc3c1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1 101143669 GFADMHPWADYGAH-SZPZYZBQSA-N 544.610 4.637 0 1 KJAF CC(C)=CCOc1cc(Oc2ccc(S(=O)(=O)N3C[C@H]4CC[C@H](C3)O4)cc2)cc(C(=O)Nc2cc(C)n(C)n2)c1 101504981 DWWDHOWABXTSTF-DNQXCXABSA-N 566.680 4.670 0 1 KJAF CC[C@@H](C)[C@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 104362057 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BFOQDPGDCUSZAS-UHFFFAOYSA-N 608.573 4.691 0 1 KJAF CCCC[C@H](NC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O 29216902 FMTBEYAUNVFWLZ-YADHBBJMSA-N 554.515 4.814 0 1 KJAF CCCNC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@H]1C(=O)NCc1cccnc1 36330390 VMPOGPLMXVTSIM-AHKZPQOWSA-N 611.972 4.503 0 1 KJAF CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 42807826 AHKBCVGVSYHXPH-STTSHYNVSA-N 578.790 4.986 0 1 KJAF COc1cc(-c2cnc3cc(F)cc(-c4ccc(CC(=O)N5CCOCC5)cc4)c3n2)cc(OC)c1OC 49112678 JAWKHVZHKTWGST-UHFFFAOYSA-N 517.557 4.530 0 1 KJAF Cn1cccc1C(=O)NC[C@H](CCNc1cc(=O)c2ccccc2[nH]1)NCc1cc(Br)cc(Br)c1 49626643 WFYGHLSYXBOVDC-FQEVSTJZSA-N 601.343 4.782 0 1 KJAF C[C@@H](C(=O)NCc1ccc(C(C)(C)C)nc1N1CCCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 60328622 YGLTVYVQPHJMMM-GOSISDBHSA-N 504.672 4.690 0 1 KJAF COc1cc2nc(NCCCNC(=O)c3ccncc3)nc(NCc3c(C)cccc3Cl)c2cc1OC 82118804 CIURQGBGPDJDLB-UHFFFAOYSA-N 521.021 4.848 0 1 KJAF CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 95543045 XVLFFNQUYSFQPO-DMJSFMRWSA-N 752.982 4.795 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O 95736322 ZCAOAHPFTIOTOW-XHJPHHBRSA-N 723.861 4.882 0 1 KJAF CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95753680 JZEVKSWSVNZKOH-ZASNTINBSA-N 596.769 4.784 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1 95772296 XPVLZSIGKXLMKB-UOJGMACNSA-N 695.323 4.737 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95781993 AKBDPLSQGBYFFX-CYNXIGLJSA-N 687.881 4.604 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 95809216 OSBKVUYRQUHAIZ-IQLGONJTSA-N 677.849 4.736 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NS(=O)(=O)c4ccc(Cl)cc4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95833643 HKBACNRJZJMVSQ-SEXOINJZSA-N 631.151 4.533 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(F)cc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95833765 OMMVWRYEOFUYJZ-ASHZAFPQSA-N 593.656 4.862 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95848485 PBETXOFTLDRCHZ-BCDQWZCSSA-N 633.142 4.593 0 1 KJAF COc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(OC)cc2)O3)cc1 95849927 UEPVZLQLRNBDOJ-GVNDJSPXSA-N 605.692 4.732 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2 95855630 CQBKMVFNFUTWMH-ATLLOTDBSA-N 551.515 4.875 0 1 KJAF COCCNC(=O)c1cc2c(c(-c3cccc(C4=CCCCC4)c3)n1)[C@H](CCO)N([S@@](=O)C(C)(C)C)C2 95865184 AQUULIQQLIJSIH-GELPCWRISA-N 525.715 4.784 0 1 KJAF COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(O)c1C[C@@H]1C(=O)CCCC1(C)C 95912143 UXFOPNAVDQIGLR-LJQANCHMSA-N 522.550 4.963 0 1 KJAF biogenic,in-vitro CCS(=O)(=O)CC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12 96174728 NUJDJWKCIASTLB-WIRVKHDMSA-N 519.031 4.921 0 1 KJAF CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1Cl)C2 101641460 ANOXAVMRSZQMLQ-ADYITMSISA-N 508.877 4.658 0 1 KJAF CC(C)(C)CC(=O)N1CCC[C@](Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1 103261492 KBGUZIMQGCJPQO-HHHXNRCGSA-N 532.607 4.625 0 1 KJAF CC(C)Cc1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)c1C(F)(F)F 115602354 JDPHPEUIQJNULE-CRAIPNDOSA-N 522.524 4.829 0 1 KJAF CN1CCN(c2cc(NC(=O)c3ccc(F)c(Nc4ncnc5cnc(N[C@H]6CCOC6)nc45)c3)cc(C(F)(F)F)c2F)CC1 165274169 LBDPXLJCUQKYKY-KRWDZBQOSA-N 629.594 4.665 0 1 KJAF CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C\c2coc(n2)-c2coc(n2)-c2coc1n2 169292393 VVQHCGZWOCEBLR-XQQSMPNESA-N 541.480 4.979 0 1 KJAF COc1cc(C(=O)NC2CCN(C3CCOCC3)CC2)ccc1Nc1ncc2c(n1)-c1c(nn(C)c1-c1ccccc1)CC2 169702372 ABSHWKVRXQCSCB-UHFFFAOYSA-N 593.732 4.768 0 1 KJAF COc1cccc(C(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 200349149 VQUQGNHHKBQNRX-CLJLJLNGSA-N 510.539 4.640 0 1 KJAF CNC(=O)c1c(C2CC2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3[C@H](CO)O4)cc12 212281973 SJXDYOCCDNFUKM-SANMLTNESA-N 590.633 4.772 0 1 KJAF Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)c1-c1cnoc1 219778788 WMGWBZXIQPUBFV-UHFFFAOYSA-N 556.568 4.825 0 1 KJAF C[C@H](NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1)c1ccc(F)cc1 299873917 ANEOQSMQEFKVHQ-XDAJTCOGSA-N 553.675 4.886 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Br)c(F)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586910760 PUGWWVIVRPGAHZ-QYUQTYFBSA-N 633.555 4.862 0 1 KJAF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc(Br)cc4[nH]3)cccc12 586943789 LAPSTUFKOLCGCK-IBGZPJMESA-N 530.492 4.693 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5csc(-c6ccco6)n5)[nH]c4c3)cc2)CC1 587018300 YEHRFKSWJVGMMX-UHFFFAOYSA-N 526.666 4.912 0 1 KJAF 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4.975 0 1 KJAF COCCOc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1 1772653847 CQWAPHJVITXFHR-UHFFFAOYSA-N 513.550 4.844 0 1 KJAF Cc1cc(=O)c(O)cc2c1C[C@H]1C[C@H](O)[C@@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@H]3CC(C)(C)C=CC[C@]1(C)O2 1857627537 BWTQHPFSWXJOGP-FYDMVXPQSA-N 548.676 4.882 0 1 KJAF CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2356420296 VIIPFGHGPAOFIA-IGYGKHONSA-N 670.807 4.535 0 1 KJAF CC(C=CC=C(C)[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C(C)=CC=C[C@H](C)[C@H](O)CC=CC(=O)O)=Cc1coc(C)n1 2356586485 BWHXQGFVAMSCAK-YVIHJJAZSA-N 529.674 4.528 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3ccc(-c4nc[nH]n4)cc3)c(=O)cc1[C@H](NC(C)=O)CC2 2356695244 YRXNFLATSJEUJY-VPUSJEBWSA-N 658.781 4.820 0 1 KJAF CC1=C[C@H](C)CC=C[C@@H]2C=C(CO)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)CCC(=O)C1 2356718416 VFAYVFXEKSOZAD-LWXYHHRYSA-N 514.666 4.847 0 1 KJAF 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CCN1C(NCc2ccc(OC)cc2)=N[C@H](CCc2ccccc2)[C@@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C 195489481 KZBLTBYCTCLEQM-NWSMARCJSA-N 528.697 4.807 0 1 KJAF CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)C(=O)NCc2ccc(CN)cc2)cc1 206305364 NAYGGTQDFNWPNS-AJQTZOPKSA-N 646.710 4.948 0 1 KJAF O=C(O)C[C@H]1CC[C@H](Cc2c(C(=O)O)n(Cc3cc4c(cc3Cl)OCO4)c3ccccc3c2=O)CC1 253671957 NHFYMAZWFUIGMF-WKILWMFISA-N 511.958 4.954 0 1 KJAF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(Br)ccc2F)C1 299878440 JCGSTCXYMZYCRR-PIPMEXSNSA-N 532.410 4.806 0 1 KJAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299884398 SYUWDYSOEZJDRU-IDZRBWSNSA-N 567.686 4.602 0 1 KJAF Cc1ccc2c(c1)c(C(=O)O)c1n2C[C@@](NC(=O)c2ncc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1 473155297 RKWXPIYERBUCFH-MUUNZHRXSA-N 526.984 4.549 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4C[C@@]45CCc4ccccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586891501 TYRUHTPEFAHBRW-MUAVYFROSA-N 525.634 4.533 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Br)cnc(Br)c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586905952 AMJXUTMSBMSVPO-DADFUGGYSA-N 695.449 4.880 0 1 KJAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)cccc12 586942128 RRRBDUZZWGZPHN-UHFFFAOYSA-N 543.365 4.922 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2[nH]c(-c3ncoc3CCC(F)(F)F)nc12 587091096 ATXOXXMUWSALAK-UHFFFAOYSA-N 523.454 4.684 0 1 KJAF CC(C)(C)OC(=O)N[C@@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)C(C)(C)C 587202961 CSGSGESNFBNCQX-IBGZPJMESA-N 559.650 4.968 0 1 KJAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cncc(Br)c2[nH]1)OCc1ccccc1 587223068 LVQUDYIJLLEAIV-SVBPBHIXSA-N 655.553 4.602 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccc4c(c2)c2ccccc2n4Cc2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587297380 BSPCEYOQFYPSLF-CXNFIVRCSA-N 701.728 4.793 0 1 KJAF C[C@@]1(Cc2nc(=NC(=O)c3ccc(F)cc3)s[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328556 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C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c(O)c2C(=O)O1 962977635 ZSRRVHKEJOXDFL-DUCWCVNISA-N 649.096 4.552 0 1 KJAF COc1cccc2cc3c(nc12)[C@](C)(C[C@H](c1ccccc1)[C@H]1C(=O)Oc2ccc(O)cc2C1=O)NCC3 963061960 ZSEVSMVQNGXKAJ-XUHJDFEOSA-N 508.574 4.902 0 1 KJAF CC(C)(C)OC(=O)NCC1([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)CC1 963065271 LSJCSPHPONJEOX-JTAQYXEDSA-N 529.634 4.511 0 1 KJAF Cc1ccc(C)c([C@@]2(c3ccc(CN4CCC5(CC4)OCCO5)cc3)NCCc3c(C(=O)O)cccc32)c1 963121638 KFOXQOCXYDQSTL-YTTGMZPUSA-N 512.650 4.778 0 1 KJAF COc1cc(OC)c(Cl)c(N2Cc3cnc(NC(C)C)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl 1772577858 QBOPLHQHJDUIPC-BQYQJAHWSA-N 606.555 4.676 0 1 KJAF COc1cc(-c2cccc(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772638566 UPDHABFHTMNHKI-UHFFFAOYSA-N 505.527 4.903 0 1 KJAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCCSC(=S)N(C)C)cc3)ncc2F)c1 1857574594 WTHKLUHTPQDCPI-UHFFFAOYSA-N 512.636 4.608 0 1 KJAF 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CCCCC[C@@H]1CC[C@@H]2C=CC=C[C@@H]2[C@@H]1OC[C@]1(O)C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@H]1CNCCO 2356727436 GTRSFGIMJBSYDP-VTCLXMRBSA-N 650.905 4.840 0 1 KJAF CC=C(C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O[C@@]1(C)[C@@H](CCc1ccccc1)CC1=CN[C](N)C=C1 2356818575 DPMCFBYVLRFEJL-AEPUBHBWSA-N 585.677 4.693 0 1 KJAF COc1ccc2c(c1)[C@@H](OCCC1=C[C](N)NC=C1)[C@H]([C@@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@@H]1O)CO2 2356842407 QEOSPCCKAHPIKZ-DGCCARMYSA-N 585.677 4.690 0 1 KJAF O=C(NCCCCc1nc2nc(N3CCC(O)(Cc4ccccc4)CC3)ccc2[nH]c1=O)OCc1ccccc1Cl 3955167 QRGNYWMOKZHWMX-UHFFFAOYSA-N 576.097 4.795 0 1 KJAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=C[C@H]([C@@H]2c3ccccc3C[C@H]2O)C1=O 14943128 XGMFGBHGPVJDEB-YHVQLJMSSA-N 568.714 4.825 0 1 KJAF COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCc3ccc(O)cc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O 28530470 LSKQYQOZDSRURR-QLWXXVCSSA-N 641.721 4.607 0 1 KJAF in-vitro CCOC(=O)N1CC[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)N1CCN(c2ccc(F)cc2[C@@H](N)C(C)C)CC1 29041096 LPHWSPRAEPYJPV-ZSQFBXSQSA-N 531.072 4.798 0 1 KJAF CC(C)C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)CSCCCc1ccccc1 29336992 MSHZWEWZGLJLLF-GDZXGLFHSA-N 599.838 4.885 0 1 KJAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCC(=O)O)c3ccccc3)c2=O)c1F 42851926 HOAMIPKTWNMGQI-QHCPKHFHSA-N 603.544 4.755 0 1 KJAF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H](O)[C@H]1O 49844783 FMNMXTAVNBOPNU-KUYWTNKVSA-N 724.987 4.654 0 1 KJAF COc1cccc(CN(CCc2ccc(Cl)c(Cl)c2)C[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)c1OC 49881628 ASWHUVJSQCWYNI-QFIPXVFZSA-N 583.534 4.867 0 1 KJAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1 64479703 WNJMDHMMLDFHKS-IQGXZWDMSA-N 607.707 4.519 0 1 KJAF COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(OC)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1 64715206 YQWQYRPVWGABLX-BZZCMJIQSA-N 621.734 4.822 0 1 KJAF COc1ccc(C(=O)OCCOc2c(-c3ccc(OC)c(OC)c3)oc3cc(OC)cc(OC)c3c2=O)cc1 84655329 JQGHZZBSHGSAIH-UHFFFAOYSA-N 536.533 4.739 0 1 KJAF CCC[C@@H]1C[C@@H](OC)C[C@H](C)C[C@@H]2C[C@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2 86042842 YRSJLYCTJWNTMF-LQDDPLHLSA-N 590.714 4.929 0 1 KJAF CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc2ncsc2c1 95553162 FJOSWTVPROJOMQ-IZZNHLLZSA-N 634.821 4.700 0 1 KJAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)Nc4ccccc4N)cc2)[C@H](C)CN([C@H](C)CO)C3=O)cc1 95567789 RITKZSVCMAPQBX-UVNCRYBCSA-N 685.847 4.982 0 1 KJAF Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C 95678596 IXIIOBNDFUZJEW-CWHUZLPRSA-N 589.758 4.832 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1 95750278 XPKZCVPKJACOKT-DXCNDIKUSA-N 656.821 4.949 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@H]1CN(C)Cc1ccccc1 95754740 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CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]2OC(=O)CC[C@@]2(OC(=O)c2ccccc2)[C@@H]1OCC(C)C 95550519 HMRXCGBDIXAMAJ-KBZPALJCSA-N 828.905 4.569 0 1 KJAF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 95593759 XHYFMKBYXFRSLK-UHFFFAOYSA-N 586.619 4.539 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)OCc2ccccc2-c2ccccc2C1=O 95599489 APWUXYFXBMGRIO-HNMNOHOESA-N 545.636 4.604 0 1 KJAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccncc3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95703377 KIDRWDWBDFHCPA-XHNVNVPESA-N 592.640 4.700 0 1 KJAF Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95737553 SGJCLLALMNZBRX-CYNXIGLJSA-N 666.841 4.759 0 1 KJAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1Cl 95783563 AAKZNVMDACISIL-SGHJWQDXSA-N 663.168 4.601 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95822544 SPNWIHHPPMUGLU-URCRQUEMSA-N 585.532 4.922 0 1 KJAF COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Nc4ccc(OC)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95859918 IVUVCYBSYCPZFV-UETOGOEVSA-N 576.694 4.700 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccccc1 95862493 MMWPZACQKSLEHU-TYPXCFOJSA-N 507.675 4.558 0 1 KJAF CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO 95899206 JTIGHJUHEGWKGG-SEPYTNNBSA-N 517.539 4.981 0 1 KJAF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 96910765 DVRKYOAYLSFTKT-NRNHPQSJSA-N 551.809 4.985 0 1 KJAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(OCc3ccccc3)ccc21 101077838 PSQQUSCSHUIBGT-UHFFFAOYSA-N 517.607 4.893 0 1 KJAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@H](O)C[C@H](O)[C@@]45C[C@]35CC[C@]12C 118937304 WXPOFBIHDUXUII-ZLKCAJSRSA-N 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CCOC(=O)c1cc(Br)c2[nH]c(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc3ccc4c(C)cc(=O)oc4c3)[C@H](C)CC)nc2c1 587203272 DTAJDKUBWILXBR-AUPSIVQCSA-N 682.572 4.524 0 1 KJAF COc1ccc([C@]2(C)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1CSc1nc2ccccc2s1 587317655 DADUDDKNERYZSB-ISPLFXPISA-N 745.828 4.722 0 1 KJAF C[C@]1(c2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609973 WRIGHROJQWMJMT-RBJSKKJNSA-N 536.606 4.590 0 1 KJAF CCCCOc1ccc(C(=O)NCC(=O)n2nc(-c3ccc(N(CC)CC)cc3O)c3ccccc3c2=O)cc1 587667794 SIKZTCXAUGMQAO-UHFFFAOYSA-N 542.636 4.864 0 1 KJAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(c1cccc(CN2CCCC2)c1)C1CCCCC1 962048222 XEQVMNWNJUOCFA-XFKJAIHHSA-N 622.810 4.798 0 1 KJAF CC(=O)c1ccc2c(c1)[C@@](C)(c1ccc(N3CCCOC3=O)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631332 KILPUUUVOLUGKC-NEKDWFFYSA-N 508.571 4.746 0 1 KJAF CC(=O)c1ccc2c(c1)[C@]1(CCN(C(=O)OC(C)(C)C)CC[C@H]1F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962639629 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O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1 1857767800 WFZGNCZPMNZWQB-QFIPXVFZSA-N 506.697 4.815 0 1 KJAF CC=C(C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H](Cc2cccc(O)c2)c2cc[nH]c(=N)c2CCC[C@@]1(C)O3 2356314239 TZZWICIXVZWKJH-IDCKVYQCSA-N 612.679 4.787 0 1 KJAF C[C@@H](CCC(=O)NCCc1ccccc1)[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 2356460678 FTZQMPSBOOYHQC-PXICOSIVSA-N 511.747 4.723 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cccc(O)c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 2356480103 OXQDEPQKCWKHCX-GIGWZHCTSA-N 575.662 4.644 0 1 KJAF CO[C@@H]1O[C@H]([C@@H](O)[C@@](C)(O)CO)C[C@H]1[C@@H]1CC[C@]23C[C@@]12CC[C@@H]1[C@@]2(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C 2356548846 HJLXIEMILCSVEY-RUWZIZCTSA-N 618.852 4.756 0 1 KJAF CC(C)(O)CCc1c(O)c2c(c3oc(-c4cc(O)cc(O)c4)cc13)C=C[C@](C)([C@@H](O)CCC(C)(C)O)O2 2356677593 FTKQLDCTJRWNLK-MUAVYFROSA-N 512.599 4.996 0 1 KJAF CC(C)(C)[C@H]1COC(=O)[C@@H](Cc2ccc(F)cc2)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 72139816 ZDTLZVWKRRKPDB-FLGBYAAESA-N 566.714 4.525 0 3 KJAF CC1(C)C[C@@H](N(Cc2ccccc2)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 760293 MFFOWFTVGSSJQW-WUFINQPMSA-N 555.675 4.795 0 1 KJAF O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cc2c(cc1Cl)Sc1nccn1S2(=O)=O 5983634 NNMNKWXLNJLXEA-UHFFFAOYSA-N 510.984 4.743 0 1 KJAF COC(=O)c1ccc([C@@H](NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cc(C)on2)cc1 8021473 LAQCCCBXZUYFHH-RQNWLWDISA-N 509.534 4.543 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(O[C@@H](C)C(=O)NCc4ccc(Cl)cc4)cc3)cc2n(CCC)c1=O 13678855 JWIJBCSHXRVNLA-SFHVURJKSA-N 523.033 4.715 0 1 KJAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCc4ccccc4)C[C@H]4[C@H](C2)N(CC2CCC2)CC[C@]341 25999774 PGZDUZAOPBWIDF-VYFLMKPCSA-N 503.683 4.507 0 1 KJAF O=C1N(Cc2cccc(-c3cn[nH]n3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cn[nH]n2)c1 26165871 RDGHXKOZJGWPHA-NWJWHWDBSA-N 640.748 4.639 0 1 KJAF 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N=C(N)N[C@@H]1Oc2ccc(cc2)CC[C@H](S(=O)(=O)O)[C@@H]2C=C3C[C@@H](CCO[C@@H]3c3ccc(O)cc3)[C@@H]2c2ccc1cc2 2356309035 UICNTXQNBOXVSW-GVJCRYMXSA-N 589.714 4.963 0 1 KJAF CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@H](O)[C@H](OCc1ccccc1)[C@]1(C)[C@H](OC(C)=O)C[C@@H]3OC[C@]3(OC(C)=O)[C@H]1[C@@H]2OCc1ccccc1 2356381451 MYYARIPSSLDFOS-FWFQZTLXSA-N 706.829 4.600 0 1 KJAF COc1cc([C@@H]2Oc3cc(OC(CO)CO)c4c(c3C[C@@H]2O)C[C@@H](Cc2ccc3[nH]ccc3c2)c2cc(O)ccc2-4)cc(CCCO)c1O 2356619319 BEIZZLZWRSBTKN-JVHMLMPSSA-N 667.755 4.831 0 1 KJAF CC1(C)CC[C@@]2(C)CC[C@@H]3C(=CC[C@@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]34C)[C@H]2C1 2356726343 YGXFAMGVHIDSOO-VIKQBRMCSA-N 590.842 4.575 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccc(F)cc1 2356747658 MVTBSMKATUIRGG-BPWSHVDZSA-N 538.623 4.624 0 1 KJAF Cc1cc(C)cc(-c2c3[nH]ccc3cn2O[C@@H]2[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@H](COC(=O)[C@H](CNC3CCCC3)C(=O)O)[C@H](O)[C@H]2O)c1 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KJAF CCCCO[C@@H]1C[C@@H](C(=O)NCCOc2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82199542 FFXNGUKCSBDHRP-GJDOKZOISA-N 518.654 4.933 0 1 KJAF O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cnccn2)cc1F 95583469 SXKGSSTZDSIEFP-UHFFFAOYSA-N 515.445 4.885 0 1 KJAF CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1 95612246 CIPDQRGXRLQLQO-XQGRUXGKSA-N 841.091 4.782 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95819986 CEYHIDAYCYBVJJ-UDCNLSRBSA-N 599.610 4.737 0 1 KJAF COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95834527 UGRDOVSHCAWOGO-RZIGYZOXSA-N 546.668 4.691 0 1 KJAF CC(C)NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95846448 JEEWDARUSPNTGW-OLHJXYGRSA-N 610.796 4.713 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95847005 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CCN(C)C(=O)COc1cc2c(O)c3c(O)c(C)c4c(c13)C(=O)[C@](C)(O/C=C\[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N2)O4 169324246 MQKJESAEXVBCTC-VCEWFGCCSA-N 796.911 4.906 0 1 KJAF CCn1nc2c(-c3ccc(Cl)cc3)c(-c3ccncc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O 169346545 JCIBBNGOHWXOKG-UHFFFAOYSA-N 540.933 4.831 0 1 KJAF O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)[C@H]1c1ccccc1 169703604 NGBPZJBIUIHCHY-UVMMSNCQSA-N 529.644 4.604 0 1 KJAF Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N(C)C)CC3)c2)nn1 199376115 LXCUQMOWNGHZSS-UHFFFAOYSA-N 550.589 4.834 0 1 KJAF CCN(CC)CCCOc1c(-c2cc(OC)c(OC)c(OC)c2)oc2cc(OC)cc(OC)c2c1=O 209646472 QDOSRRPRTLFBNS-UHFFFAOYSA-N 501.576 4.614 0 1 KJAF COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2 221654839 SYUPTFQHURQCGQ-UHFFFAOYSA-N 606.797 4.692 0 1 KJAF C[C@@H](S[C@H]1CO[C@H](c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 253951948 WLMBDVPWWWBAPY-ULVBBGPDSA-N 635.737 4.642 0 1 KJAF CC1(C)[C@H]2C[C@H](NC[C@@H](O)Cc3ccc(O)c(I)c3)[C@@H](C/C=C/CCCC(=O)O)[C@H]1C2 256074292 RCPAWLXQBMAVGJ-KPHPJLCPSA-N 541.470 4.742 0 1 KJAF in-vitro CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12[C@@H](C3=O)[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H]3C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C3=O 299851213 BOBAOCSRSBFPMQ-CIIQRKGUSA-N 936.090 4.909 0 1 KJAF CCc1cc(CN([C@H]2C[C@@H](C(=O)O)C2)[C@H](C)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O 473229074 SBNSNEPSLGOSNR-YHYVQYDKSA-N 531.024 4.996 0 1 KJAF COc1ccc2[nH]cc(CCNC(=O)CCCNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2c1 504759831 OCVXWUJFVJSMBP-GDLZYMKVSA-N 642.753 4.904 0 1 KJAF biogenic Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3C[C@]34CCc3ccccc34)nc1-2 586892273 WGBRBRXBDQJJAJ-WRONEBCDSA-N 502.557 4.857 0 1 KJAF O=C1Oc2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)[C@@H]1CN1C(=O)c2ccccc2C1=O 587342025 LFFXEDGFVBRQGB-RNHDNODOSA-N 549.510 4.617 0 1 KJAF COc1cc2c3c(c1)O[C@@H](c1ccc(OCC(=O)Nc4ccc(Cl)cc4OC)c(OC)c1)[C@@H](C2)C3=O 587417620 DEVDCPRDESTTBK-MYUZEXMDSA-N 509.942 4.872 0 1 KJAF O=C(Nc1ccccn1)c1nc[nH]c1[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587587394 GNVAKOFIULSEAS-MUAVYFROSA-N 504.502 4.668 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@@H](Cc3ccccc3)N3C(=O)[C@@H]5CCCC[C@H]5C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 653907568 CYZVLVGFHRNOED-MNNAAKAVSA-N 697.737 4.747 0 1 KJAF COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccccc3)cc2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O 653916411 VAXWAOWBTJXBRG-UHFFFAOYSA-N 608.738 4.741 0 1 KJAF CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)[C@@]3(NCCc4cc(-c5ccccc5)ccc43)[C@@]2(O)C1 962670016 UBSOKPOPEDTMJC-AIQIXOLOSA-N 669.815 4.782 0 1 KJAF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(O)cn2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962705971 IBXMNUDNVKKLOU-SMCANUKXSA-N 584.623 4.993 0 1 KJAF Nc1c[nH]nc1CNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772612439 CTZFKYLHPUYJOZ-UHFFFAOYSA-N 547.406 4.729 0 1 KJAF C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1 1772617730 IXNQTDAAUVFZQN-DEOSSOPVSA-N 587.128 4.667 0 1 KJAF COc1cnc(C(=O)Nc2ccc3c(c2)[C@]2(CCSC(=N)N2)c2cc(C4=CCOCC4)nc(F)c2O3)c(C)c1 1772651893 AINIEOARYIAFKL-MUUNZHRXSA-N 547.612 4.999 0 1 KJAF COc1ccc2c(OC[C@@H]3C[C@H]4C(=O)N(C)CCCCC=C[C@H]5C[C@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N34)cc(-c3nc(C(C)C)cs3)nc2c1C 1857548210 OFRWWBXNADADQM-KZVSUFBLSA-N 750.944 4.896 0 1 KJAF Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ncnc3[nH]ccc23)c(F)c1 1857632517 AMGKZYZLNYBZQY-UHFFFAOYSA-N 553.323 4.898 0 1 KJAF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)O[C@]4(C[C@@H]3[C@]21C)c1ccccc1N1C(=O)C2(CC2)N[C@H]14 2356717308 NYVFUDQEAURUPX-MFMRNWIHSA-N 576.734 4.975 0 1 KJAF CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)c4ccccc4)CC3)cc2)c1)C1CC1 72128497 LTQNZZHLTKVXLC-UHFFFAOYSA-N 538.648 4.593 0 3 KJAF C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@H](c1ccc(C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 26382536 JXRMINGXQAAJHB-SVAJZEFYSA-N 716.776 4.997 0 1 KJAF COc1cc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)ccc1N 26647626 OQLOEARFMDSRML-ASVWTAOFSA-N 567.686 4.907 0 1 KJAF O[C@@H]1[C@@H](OC[C@H]2O[C@H](CN(CC3CCCCC3)CC3CCCCC3)[C@@H](O)[C@@H]2O)O[C@H](CN(CC2CCCCC2)CC2CCCCC2)[C@H]1O 28822889 IDHXQPROXVNPSN-JYQREJNHSA-N 678.996 4.864 0 1 KJAF CCCC(=O)N1CCC(NS(=O)(=O)c2ccc(NC(=O)c3cc(C)nc(Cl)c3)c3ccccc23)CC1 35242538 RWDVQSILOAYKQI-UHFFFAOYSA-N 529.062 4.518 0 1 KJAF COc1cc(N[C@H](C)CCCNC(=O)C[C@@H](N)C(=O)NCCC[C@@H](C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1 66166075 AQFYIHXPWYMVRK-MVOZIGHISA-N 615.779 4.611 0 1 KJAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)c(F)c1 70463368 ZBVYHFLQOVUOMR-OAQYLSRUSA-N 550.534 4.794 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O 72136095 PDVAGQQXNQUIFZ-GOHWNWGWSA-N 601.125 4.525 0 1 KJAF Cc1ccc(C(=O)Nc2ccc(N3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(C(F)(F)F)c2)cc1 72175671 GCGFJHBPHXSEKZ-LJAQVGFWSA-N 600.592 4.846 0 1 KJAF CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Br 73196168 FTIMKOXSWLZXHU-UHFFFAOYSA-N 500.349 4.707 0 1 KJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)[C@H](O)c2ccccc2)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198268 GRQHBWAWKCRXRF-ABIUTYJBSA-N 532.681 4.976 0 1 KJAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 82213688 OGIFCNKIIKSOKC-VXXARNPKSA-N 522.686 4.813 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)/C=C/c3ccc(C(C)C)cc3)C2)c1 82213879 FMDLNJJNJIMQRG-OXUPPKRYSA-N 522.686 4.541 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2c(NC(=O)CCCCCC(=O)Nc3ccccc3N)cccc2C1=O 95808070 YTGCLJURRTWXGQ-UALAUUDGSA-N 630.790 4.544 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1cccs1 95846648 KVVKXVOLFRVKSY-BSRJHKFKSA-N 640.706 4.952 0 1 KJAF 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COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OC[C@@H](O)c3nc(-c4ccccc4)oc3C)cc2)cc1 29043196 UACPJKHKQTVBSZ-RUZDIDTESA-N 532.549 4.857 0 1 KJAF CN(CC(=O)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1)Cc1ccccc1 38140988 CEJNNUYHMGALHW-ISCCLHIJSA-N 544.142 4.944 0 1 KJAF CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)c1cc2sc(Br)c(Br)c2[nH]1 40810640 MKMOJTIDQRJACE-ZDUSSCGKSA-N 513.255 4.526 0 1 KJAF CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1 45388618 NKSWZMBNAZQJQX-DOBADDLBSA-N 535.173 4.814 0 1 KJAF O=C(COc1cccc(F)c1C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)N[C@H](CO)Cc1ccccc1 49113697 POWQJNPMHKBCKE-LADGPHEKSA-N 510.993 4.555 0 1 KJAF C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(Cl)cc2Cl)CC1)N(O)C=O)c1ncc(F)cn1 66098591 QGHSUDAHRCBUBZ-XDHUDOTRSA-N 561.507 4.697 0 1 KJAF Cc1cc([C@H](NC(=O)CCN2CCC(c3nc(-c4ccccn4)no3)CC2)c2ccc(Cl)cc2)ccn1 73222709 WDVRNXPNGTXYIW-AREMUKBSSA-N 517.033 4.964 0 1 KJAF COc1ccc(CCN(C(C)=O)[C@H]2CC(C)(C)Oc3ccc(C(=O)NCCCN4CCCC4)cc32)cc1OC 82178012 RKFQXQCCQZZPIY-SANMLTNESA-N 537.701 4.613 0 1 KJAF CC[C@@H](C)C1=N[C@](C(=O)N/C=C\c2c[nH]c3cc(Br)c(Br)cc23)(C(C)C)NC1=O 85991186 APCCRXVVDURQKU-AAJWQBEPSA-N 524.257 4.749 0 1 KJAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95701617 JGUKUZJPNYOTOH-DGUDUIIESA-N 559.635 4.564 0 1 KJAF CCCC(=O)N1CC2(CCN(C(=O)Nc3cccc(F)c3)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95795933 FBPVGHLYLSIFAB-XMMPIXPASA-N 522.621 4.567 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95826512 KXDMPRDNPZYWBT-UMQWNRPGSA-N 648.704 4.819 0 1 KJAF Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1 96285347 PXIOXDVBYCVQHK-AMGIVPHBSA-N 568.162 4.983 0 1 KJAF O=C1C(=O)N(CCCSC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccc(F)cc21 98082276 CQLHBVDFXGZYCW-UHFFFAOYSA-N 512.459 4.892 0 1 KJAF O=C1[C@@H](O)c2cc(F)ccc2N1CCCn1cc(COc2ccc(CNNc3ccnc4cc(Cl)ccc34)cc2)nn1 103264110 NTSDXPCPDOTNMV-LJAQVGFWSA-N 588.043 4.785 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)c1ccc(C)cc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 104446535 KRZOYIQBPFPYEF-MGBGTMOVSA-N 624.782 4.604 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)cc1OC 104495611 JNOWRRAKXUHARZ-XCZPVHLTSA-N 548.655 4.711 0 1 KJAF CSc1ncccc1C(=O)N1C[C@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 104584809 BCYMDRKOMTXBMT-ZRRKCSAHSA-N 561.748 4.621 0 1 KJAF COCCN(C)c1ncc2ncnc(Nc3cc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)ccc3OC)c2n1 148067186 LSQRVPWHFZBACE-UHFFFAOYSA-N 557.533 4.534 0 1 KJAF CC[C@@H](COC)Nc1nc(N2CCC(CCCC3CCN(C(=O)COCCOCCOC)CC3)CC2)nc2cc(OC)c(OC)cc12 163886690 LEICBMWEABDKFH-NDEPHWFRSA-N 659.869 4.789 0 1 KJAF CC[C@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 165183645 LYYFVUGUYAWASF-QFZPQEGWSA-N 658.670 4.725 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 165718708 BJCFJVBGWJDUTF-LOAGWBBBSA-N 672.889 4.829 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 165826635 XIQKCIBFGIUHSU-JYJPFYCCSA-N 713.917 4.649 0 1 KJAF CC(C)C[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)c2cccc3c(Nc4ccccc4)cc(nc23)-c2ccc(cc2)C/C=C\C[C@@H](C(N)=O)NC(=O)[C@@H](CC(C)C)NC1=O 169343620 QXEWZUFSBHLWKZ-SUYMXJMQSA-N 831.035 4.541 0 1 KJAF CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O)[C@@H](C)/C=C/C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 169361195 XOCXXEYUGYTCNG-VHBXZUDISA-N 586.766 4.531 0 1 KJAF COCCO[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](OCCOC)c3ccccc3)s2)s1)c1ccccc1 169697991 XMRYLYBXADNVOF-UIOOFZCWSA-N 640.788 4.641 0 1 KJAF C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2Cl)c1)C(F)(F)F 169707416 AHVFLLUNRYUZKW-CJNGLKHVSA-N 524.902 4.874 0 1 KJAF COc1cc2c(cc1[C@@H](C)N1CCN(C(C)(C)C)CC1)-c1nc(-c3nc(C)nn3C(C)C)cn1CCO2 204425205 PGCKRQJTWQLDQT-LJQANCHMSA-N 507.683 4.576 0 1 KJAF 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COc1ccc(CN2C=C(C(=O)O)[C@]3(c4cc(OC)c(OC)cc4C[C@H](C)N3C)c3ccccc32)cc1 962635858 UXQOEYYUSDPWOJ-WWOZWPLTSA-N 500.595 4.821 0 1 KJAF O=C(O)[C@@H]1Cc2cccc(F)c2[C@H](c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)N1 962926675 YSTKEFUOPJCGTG-XTEPFMGCSA-N 504.565 4.946 0 1 KJAF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2ccc(C(F)(F)F)[nH]2)N1C(C)=O 963316085 JFUXTPMYAGKUGV-QXTIUPHPSA-N 716.691 4.926 0 1 KJAF Cc1ccc(Nc2nc(-c3ccccc3)c3c(n2)sc2c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)nnnc23)cc1 1857566401 LLTSNVWXRGQYTQ-UHFFFAOYSA-N 582.675 4.664 0 1 KJAF CNC(=S)N1N=C(c2nnn(-c3ccc(-n4nnc(C5=NN(C(=S)NC)[C@@H](c6ccccc6)C5)c4C)cc3)c2C)C[C@@H]1c1ccccc1 1857578677 DJIXXRBANCNXFA-LOYHVIPDSA-N 674.864 4.776 0 1 KJAF COc1cc(/C=C/C(=O)OCN2C(=O)S[C@H](Cc3ccc(OCCN(C)c4ccccn4)cc3)C2=O)ccc1OCCCCO[N+](=O)[O-] 1857620443 WVRSNXLXRUCDSJ-KFPQRALJSA-N 680.736 4.793 0 1 KJAF COc1ccc(N2C(=O)CN(C(=O)c3ccncc3)[C@H](C(=O)NCc3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 1857642918 IPTGMVOWMCNLCF-IHLOFXLRSA-N 569.061 4.967 0 1 KJAF CCOC(=O)c1ccc(NC(=O)Nc2nc3c(s2)C[C@H](NC(=O)Nc2ccc(C(=O)OCC)cc2)CC3)cc1 1857649399 NEURHOTWHFFDNR-HXUWFJFHSA-N 551.625 4.820 0 1 KJAF Cc1ccc(CN2C(=O)CCc3cc4cc(c32)OCC=CCO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)cc1 1857743961 ZIMJUFXTVRWAEU-DQEYMECFSA-N 601.107 4.819 0 1 KJAF C/C(=C\C[P@](=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1cccc2c1CCCC2)Cn1ccc(O)nc1=O 1857752316 LWJGEKFQWUMVTP-NGYKAFIBSA-N 551.580 4.768 0 1 KJAF CNCc1ccc(CO[C@@H]2C[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3[C@H](C[C@H](CO)CCCO)C=C3[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@]34C)[C@](C)(CO)[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356372454 FLJVTZLTQZOXFD-FIWSKBASSA-N 886.177 4.554 0 1 KJAF CC1=CCC[C@@H]2[C@H](C=CC3=CC(=O)OC3)[C@](C)(O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3cccnc3)[C@]12C 2356401022 QXSJEQRXQYZQJF-NEWUWGGTSA-N 543.616 4.615 0 1 KJAF CC1=C[C@@H]2C(=O)[C@@]3(C=C(C)[C@@H](O)[C@@]3(O)[C@H]1OC(=O)c1ccccc1)[C@H](C)C[C@H]1[C@@H]2[C@@]1(C)COC(=O)c1ccccc1 2356437038 FDRULIWGIFRNOO-UYQIQTJVSA-N 556.655 4.545 0 1 KJAF CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(O)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(=O)CC)[C@H](C)[C@]1(C)O 2356682148 GDDPBKLHYPVUIC-PYFRPQJNSA-N 572.607 4.759 0 1 KJAF CC[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@@H](CC=CC[C@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 2356698980 YETGCFKGAHMKAD-OEGYTBBSSA-N 528.686 4.534 0 1 KJAF CC[C@H](C)N1CCC2(CC1)N=c1c3c(O)c4c(O)c(C)c5c(c4c1=N2)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)N3)O5 2356711493 AKRQWYTYCZTTAV-QRKFILIJSA-N 847.019 4.892 0 1 KJAF CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCCCC(=O)OC 2356748459 GZDJDTKSVYQOJF-WUNWZQPTSA-N 625.763 4.539 0 1 KJAF CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)C4CCCCC4)C3)cc2)c1)C1CC1 72136516 YIKMUPJGSPRNGP-VWLOTQADSA-N 544.696 4.860 0 3 KJAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(Cl)cc4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 95564672 DCZYVHXJTYQHPX-ACXCVDCASA-N 528.052 4.656 0 3 KJAF CC(C)(C)N(Cc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccc(N2CCCC2)cc1Br 96019375 MCLSSUPUMAVIHE-UHFFFAOYSA-N 532.508 4.679 0 3 KJAF COc1cc(Br)c(-c2onc(-c3ccccc3F)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OC 774979 OCPDTMNCYRLVSP-ROUUACIJSA-N 519.367 4.961 0 1 KJAF Cc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CC3(CCCCC3)Oc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 777082 RHKQEEAHYLIHIH-MFMCTBQISA-N 575.750 4.905 0 1 KJAF CSc1ncccc1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br 788315 RDJWUCHLLQJCTE-REWPJTCUSA-N 540.483 4.682 0 1 KJAF COc1cccc(CNC(=O)[C@H]2C[C@@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2ccco2)c1OC 791742 JKSJFUYWKKWYKD-DNQXCXABSA-N 520.626 4.711 0 1 KJAF CNC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 4326358 YTVJWFCFMPRBCS-SSEXGKCCSA-N 644.769 4.731 0 1 KJAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)CC(=O)N21 16032575 WQLAMORNKLPGTD-DLFZDVPBSA-N 518.617 4.976 0 1 KJAF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccc(O)cc2)N=C[C@H]([C@@H]2c3ccccc3C[C@H]2O)C1=O 26497591 GLSCLKRLMAXNCL-YHVQLJMSSA-N 584.713 4.531 0 1 KJAF CC[C@@H](NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1 27196450 ZWURMMRAUYXFRY-CGWFDZAZSA-N 516.594 4.533 0 1 KJAF CC(C)CC[C@@H](C(=O)O)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 28343690 AZLZIZMOHRNCGB-OALUTQOASA-N 540.785 4.970 0 1 KJAF CCN(C[C@@H](C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)n2cc3ccccc3c2)CC1)S(C)(=O)=O 36285098 CZGXJDGUNUQNIZ-JSOSNVBQSA-N 642.266 4.838 0 1 KJAF O=C(N[C@H]1CCN(Cc2ccc(O[C@H]3CCNC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1 40936257 QDPMXBCJIXLUQB-IRXDYDNUSA-N 513.263 4.501 0 1 KJAF Cc1ccc(C(=O)Nc2ccc(N3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)c(C(F)(F)F)c2)cc1 72175670 GCGFJHBPHXSEKZ-GDLZYMKVSA-N 600.592 4.846 0 1 KJAF C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@@H]([C@H](CO)c2cccc(O)c2)c2ccnc(N)c2CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 85595121 YCQLQJIQTSDFQZ-YTSCDOHKSA-N 748.833 4.936 0 1 KJAF biogenic,in-vitro CC(C)[C@H](NC(=O)[C@@H](C)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1 95535733 YSJJYNYCVZLWDI-DEMBXUMDSA-N 835.971 4.873 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C 95661959 UJZHWGMAKJZUOC-CJTKCQPWSA-N 610.799 4.835 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCCC3)cnc2O[C@@H]1CN(C)C(=O)Nc1cccc(F)c1 95699535 IQJPFBRAERWZHU-OSWQYVSFSA-N 510.610 4.562 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O 95824874 MYZHYPYPKWMVKR-UETOGOEVSA-N 548.659 4.751 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O 95846439 ZCWFLIQXFDCFQH-IXTDCBFRSA-N 603.764 4.656 0 1 KJAF CC(C)(C)[S@](=O)N1Cc2cc(C(=O)NCCc3ccncc3)nc(-c3cccc(-c4ccncc4)c3)c2[C@@H]1CCO 95898803 UNXBJJPJSXSVQI-JXHWHWBKSA-N 569.731 4.879 0 1 KJAF O=S(=O)(N[C@H]1CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccn1 100061189 IHTDUZYFQXWLFI-QRTMHTFLSA-N 527.014 4.604 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCCOC)cc21 104423769 LMEVRJGBBWVMDU-WYMJOSIYSA-N 619.825 4.855 0 1 KJAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 104630303 BZWCXLCLCYWQLZ-MGGPBVDESA-N 560.691 4.567 0 1 KJAF CSCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccccc1OCc1ccccc1 104634604 NAMNFVFCBMXBHJ-VPUSJEBWSA-N 518.679 4.935 0 1 KJAF O=C(Cn1nc(-c2ccco2)c2c3c(c(O)nc21)CN(C(=O)c1ccccc1C(F)(F)F)CC3)NCc1ccccc1 105228404 VWIVMQBASNEZCL-UHFFFAOYSA-N 575.547 4.931 0 1 KJAF CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)c(O)cc2C/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C)[C@H](O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 136889356 NDOBUHYJZUGCSU-STAGVVJXSA-N 632.747 4.812 0 1 KJAF CCOC(=O)C1=C(CN2CCN(C(=O)OCC)CC2)NC(c2c(F)cc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl 138174363 YLVVKLQUMJITNG-DEOSSOPVSA-N 582.982 4.579 0 1 KJAF N[C@H](Cc1cc([125I])c(Oc2cc([125I])c(O)c([125I])c2)c([125I])c1)C(=O)O 150570414 XUIIKFGFIJCVMT-VCOMGYBCSA-N 768.875 4.557 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 165723263 WVBBAUYDMZUPSZ-JIZBBPSKSA-N 754.947 4.756 0 1 KJAF O=C(CCN1CCOCC1)O[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](O)c3cccc(Cl)c3)s2)s1)c1cccc(Cl)c1 169698248 KDTMCLBUXKVMSC-RRPNLBNLSA-N 734.688 4.879 0 1 KJAF O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(CO)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21 205088154 CJFLVYZNVDWEOS-LIXHSBQKSA-N 546.542 4.804 0 1 KJAF O=C(Cc1ccccc1)Nc1nnc([C@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1 220876254 UJQPKROQGZGGIP-OALUTQOASA-N 504.641 4.803 0 1 KJAF CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O 221795000 UCRGDFCSSTYSRG-MUUNZHRXSA-N 585.686 4.670 0 1 KJAF in-vitro COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](OC(C)=O)c2ccc(O[C@@H](COC(C)=O)[C@@H](OC(C)=O)c3ccc(OC(C)=O)c(OC)c3)c(OC)c2)ccc1OC(C)=O 238743847 PQTROVILWOURNY-LVUCMBTDSA-N 780.776 4.814 0 1 KJAF CC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H]2CC[C@@]3(C)C(C)=CCC[C@@H]3[C@@]2(C)CCc2ccoc2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 238758350 LOUODIRRQBYCON-PTTUSGTOSA-N 574.667 4.686 0 1 KJAF CCC/C=C/C=C/CCc1cc(OC(=O)c2c(CC/C=C/C=C/CCC)cc(O)c([C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c2O)cc(O)c1C(=O)O 238777910 NXBPPFVGBDRIOZ-IXCMUFQYSA-N 696.790 4.926 0 1 KJAF O=C(OC[C@@H]1CCCCO1)N(Cc1ccccc1)C[C@@H](O)CN(Cc1ccccc1)C(=O)OC[C@H]1CCCCO1 253635229 WQMUQSJVERVFFJ-PKQPGRETSA-N 554.684 4.763 0 1 KJAF C[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2[C@]1(C)O 255232942 MFIXLWYJTVEVGO-XRGRQUNPSA-N 604.825 4.668 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](NC(=O)/C=C/CCc3cnc4ccccc4c3)C(=O)O[C@@]21C 299834435 JCKYVTFGIMVHAC-RQRVXNQUSA-N 836.036 4.765 0 1 KJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cccnc1Oc1ccccc1 299876642 GASJMBRJWWTYAQ-JSBSXNFBSA-N 545.680 4.630 0 1 KJAF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Cl)c(F)c(F)c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586910043 NHECRBQXYYLJHZ-XUHCZLCASA-N 607.094 4.892 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CS(=O)(=O)Nc5ccc(N6CCCCC6)cc5)[nH]c4c3)cc2)CC1 586951595 ZXBLQOYXNWGSFE-UHFFFAOYSA-N 615.804 4.537 0 1 KJAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1 586952408 FTEHBDNLZIKJHA-KRWDZBQOSA-N 548.971 4.968 0 1 KJAF N[C@H](N=O)c1ccc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2c1 586953627 WIVCNIIFAKUKKZ-URLMMPGGSA-N 596.669 4.845 0 1 KJAF CCOC(=O)c1ccc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2c1 587172957 OKLNXAXAYOIFIA-KRWDZBQOSA-N 503.578 4.513 0 1 KJAF 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548.434 4.720 0 1 KJAF COc1cccc([C@@]2(c3cccc(C4OCCO4)c3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1 962656529 AVGWJRLUKDSGCX-JSOSNVBQSA-N 510.590 4.679 0 1 KJAF COc1ccc([C@@]2(C)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)nc1OC 963015671 UYKWLYMBJXFEHX-HRFSGMKKSA-N 505.958 4.649 0 1 KJAF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2ccnn2C)N1C(=O)OCC1c2ccccc2-c2ccccc21 963382026 ZDBIARDVNKJNMZ-WUFINQPMSA-N 509.562 4.564 0 1 KJAF O=C(NC[C@H]1CCOC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772575252 OSVCCANXZQNTEN-QGZVFWFLSA-N 519.964 4.745 0 1 KJAF CC(C)(O)CCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772609042 ITZCGSGSUUYHKW-UHFFFAOYSA-N 521.980 4.870 0 1 KJAF CC[C@@H](CN(C)S(C)(=O)=O)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 1772615433 BOUXLGSISJWZEG-SODSZRCFSA-N 554.540 4.602 0 1 KJAF O=C(NC1(CCO)COC1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772651367 FSIDJRCJYQKJSX-UHFFFAOYSA-N 570.408 4.514 0 1 KJAF 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CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc6ncc(I)n6c5)[nH]c4c3)cc2)CC1 587187046 BBQRESLHNCTKCA-UHFFFAOYSA-N 605.484 4.524 0 1 KJAF CCCc1c(O)ccc2c1O[C@](C)([C@H](O)[C@@H](c1ccccc1)[C@H]1C(=O)Oc3ccccc3C1=O)CC2=O 587482594 DAJZFYAWKZJJMJ-SQBQITNPSA-N 500.547 4.631 0 1 KJAF CCN(CC)c1ccc(-c2nn(-c3nc(-c4ccccn4)nc4c3CCC4)c(=O)c3ccccc23)c(O)c1 587665495 RKDJCSOTLMIECP-UHFFFAOYSA-N 504.594 4.945 0 1 KJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(N3CCN(Cc4ccccc4)CC3)s2)N1 587852959 JUMDUKJHSDSSPM-WAIKUNEKSA-N 501.469 4.991 0 1 KJAF COc1cc2nc(SCCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n(-c3ccc(F)cc3)c(=O)c2cc1OC 653721769 RXSPFQOMKUAMRT-UHFFFAOYSA-N 569.611 4.689 0 1 KJAF Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1 653767991 VYYQUUJQHDBXNW-UHFFFAOYSA-N 616.634 4.954 0 1 KJAF CCOC(=O)C[C@@]1(COc2ccc(C)cc2)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962625251 MVALHHRRFTXQAO-PWUYWRBVSA-N 525.598 4.672 0 1 KJAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)c(O)c2C(=O)O1 962936691 PPUNODAXZMZSDP-OELJFCINSA-N 653.924 4.516 0 1 KJAF CCOC(=O)[C@@H](C(C)=O)[C@@]1(c2ccccc2NC(C)=O)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962986534 DBTUDHBXLAXTDD-CWTKIQHKSA-N 635.113 4.985 0 1 KJAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCC1OCCCO1)c1ccc(Br)cc1 963132394 AVYBFKINRNKMMM-MHECFPHRSA-N 553.475 4.939 0 1 KJAF COc1cccc(OC)c1[C@]1(c2cccc(C)n2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173334 KWLKQABYFQJCLW-KOSHJBKYSA-N 506.908 4.970 0 1 KJAF Cc1csc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)c1S(=O)(=O)c1ccccn1 963182599 PBQDEGGYINUGRC-NVXWUHKLSA-N 516.950 4.645 0 1 KJAF CCc1ccc([C@]2(c3ccc(I)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1 963492964 ULONQBLUXAJACI-SQJMNOBHSA-N 513.375 4.758 0 1 KJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(N2CCOCC2)nc1 1772617951 ZFNISNPBEQEQHE-OKDASEJXSA-N 535.664 4.757 0 1 KJAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]1c1ccccc1 1772645456 FOAQMEOQUXKAOI-OAQYLSRUSA-N 500.970 4.574 0 1 KJAF CC(C)(C)OC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O 1857742625 QKBFUABRKXADNE-IGYYBEKSSA-N 784.332 4.555 0 1 KJAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@H](C)N[C@H](C)C5)cc4)c3)ccc12 1857766600 CHZKEAYTNKCUEF-BGYRXZFFSA-N 509.610 4.826 0 1 KJAF COc1ccc2c(c1)[C@H](OCCc1cc[nH]c(=N)c1)[C@H]([C@@H]1COc3ccc(OC4CCCC4)cc3[C@@H]1O)CO2 2356295026 FHUQDOOVIMLMEI-XGFDYLOESA-N 532.637 4.875 0 1 KJAF CCCCc1ccc(CCc2ccc(O)c(OCCc3cc([C@H](C)[C@@H](CNC)NC[C@H](C)O)c[nH]3)c2)o1 2356357170 POBWKRYBIGSILK-RXYILKCJSA-N 511.707 4.725 0 1 KJAF C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@@H]6[C@H](CCCO)C(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1 2356471330 PADPJNFPFXSTQD-XOVKOHPCSA-N 997.325 4.538 0 1 KJAF CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@H](O[C@@H]4C[C@@H]5CC[C@@]67O[C@H](C)[C@@H]8CCC(=O)[C@]8(C)[C@@H](C[C@@H]6[C@]5(C)C[C@@H]4O)O7)C[C@@H]3OC)C[C@@H]2OC)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1 2356544040 ZZDWMKXAFASEJT-IYBWMTFJSA-N 941.162 4.564 0 1 KJAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccco2)C[C@H](C)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccco4)[C@@]12C)[C@@H]3OC(=O)c1ccco1 2356670349 LKGNMDBWGMJTKM-JCELODFLSA-N 610.612 4.988 0 1 KJAF COC(=O)[C@H]1[C@H](OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CCc4c([nH]c5ccc(Cl)cc45)[C@H]3C[C@H]21 2356670854 FQUMWACBNIURCJ-LENMWPBFSA-N 613.107 4.816 0 1 KJAF C=CC(C)=CC[C@@]1(C)[C@@H]2C[C@H](OC(=O)C(C)=CC)C[C@H]3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]23[C@@H](O)C[C@H]1C 2356688610 GOBFDVWAFVUYAI-MXSVITAMSA-N 518.647 4.615 0 1 KJAF CC1=C[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)C=CC=Cc2coc(n2)[C@H](C)[C@H](O)C[C@H](O)C=CC=CC=C[C@H](C)[C@H]([C@H](C)[C@H](O)C[C@H](C)O)OC(=O)C=CC=CC=C1 2356712210 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CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)N[C@@]2(CC(C)C)C(=O)OC 36386431 XDEBLGGTKVOIHP-PIXQIBFHSA-N 503.426 4.884 0 3 KJAF CC[C@@]12C(=O)N(c3ccc(C)cc3)C(=O)N1[C@H](c1ccc(Br)cc1)[C@@H]1C(=O)N(C(C)(C)C)C(=O)[C@@H]12 38151153 RVCPMVDQBJANKB-NUFXCCFXSA-N 538.442 4.830 0 3 KJAF COC(=O)[C@]12C[C@H](CC(=O)N3CCN(C(=O)c4ccco4)CC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 203459910 JCDIBOVKFZTYGP-HJVNVFRXSA-N 621.775 4.570 0 3 KJAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCc1ccc(F)cc1 789062 FAMSUSRYJJQGDR-SXOMAYOGSA-N 527.596 4.948 0 1 KJAF O=C(Cn1c2c(c(=O)n3nc(-c4ccc(Cl)cc4)cc13)CN(C1CCCCC1)C2=O)c1ccccc1 1915288 QEJHMHDPCMFHCO-UHFFFAOYSA-N 500.986 4.988 0 1 KJAF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)-c1ccc(O)cc1O[C@@H](C(C)(C)O)C4)C[C@H](C(C)(C)O)O2 13383671 CMAJARWNSTVDIA-FGZHOGPDSA-N 522.594 4.529 0 1 KJAF biogenic COc1ccc(C(=O)NCC2CCN(c3cc(C)nc(N)n3)CC2)cc1OCCc1ccc(Cl)cc1Cl 14953568 SEZYRXHDVWGWAJ-UHFFFAOYSA-N 544.483 4.951 0 1 KJAF C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1Cl)C(F)(F)F 26379551 NDRMBCNSTDAADS-SQJMNOBHSA-N 534.918 4.685 0 1 KJAF NC(=O)N1CCCc2c(C(=O)N3CCN([C@@H]4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CC3)cccc21 27988680 YAQSQCSGCIOOMR-HHHXNRCGSA-N 594.941 4.975 0 1 KJAF CC(C)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O 28570729 WRXWCWIFEFKMJL-ROJLCIKYSA-N 657.321 4.941 0 1 KJAF CC(C)C[C@H](NCCCN)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1 28823905 VAYCDIWDIOSEFX-LMSSTIIKSA-N 588.624 4.901 0 1 KJAF O=C(NCCN1CCC(NC(=O)c2ccc(-c3ccccn3)s2)CC1)c1ccc(Cl)c(Cl)c1 45202333 QQIWXGOWOLFDAZ-UHFFFAOYSA-N 503.455 4.741 0 1 KJAF COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)[C@](Cc3cc[nH]n3)(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1 49745981 JGMDZJQNTNTJQG-PGUFJCEWSA-N 617.710 4.854 0 1 KJAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCCc1ccc(OC)c(OC)c1 82210963 YNCWZGBGIDIYIP-KAYWLYCHSA-N 546.749 4.916 0 1 KJAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@H]2C(=O)NCCCN(C)c2ccccc2)c1 82211931 CLMLYRBLWCKMII-XCZPVHLTSA-N 537.701 4.527 0 1 KJAF CCC(CC)[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 84669366 GAOBUNNVJBGHRQ-GIPLCNRYSA-N 514.630 4.616 0 1 KJAF O=C(CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1OC[C@H](O)COc1ccccc1)Oc1ccc(NC(=O)c2ccccc2)cc1 89456471 KVSPDLWJCJFYEZ-WQKIRVNMSA-N 587.669 4.736 0 1 KJAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)COC(=O)c1c(Cl)ccc(S(=O)(=O)CCN2CCOCC2)c1Cl 95549222 ZXQBJMAVGSNLOP-LHXZUMEBSA-N 762.709 4.504 0 1 KJAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3nc4ccccc4s3)cc2OC[C@@H](C)N(Cc2ccncc2)C[C@H]1C 95679941 FGQAWUIXAHWJMH-LGVUCKNBSA-N 573.719 4.950 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2 95754975 NSEOIECYXQTLPG-WYEJZRMESA-N 593.647 4.548 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccccc1 95834411 YVPWTHGEDUHYSG-CZBREUMFSA-N 577.657 4.783 0 1 KJAF CC(C)NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95834790 JDCHXCNXENSYDX-KERYWQKISA-N 575.710 4.683 0 1 KJAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1)CC31CN(C(=O)Nc2cccc(F)c2)C1 95865976 VKPYBKLBDRMRGM-SANMLTNESA-N 514.601 4.661 0 1 KJAF COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(N5CC[C@@H](N6CCOCC6)C5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O 96175741 XTJXCYWSPWJKOC-RUZDIDTESA-N 688.855 4.918 0 1 KJAF Cn1cncc1C(=O)[C@]12C[C@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12 103266818 HUDSUDXSXHERGK-HTLVZCCDSA-N 534.060 4.732 0 1 KJAF COCCCN(C(=O)NCCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 104451665 LSBKORFRTSQMJO-YTTGMZPUSA-N 627.786 4.694 0 1 KJAF C[C@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccc(C(C)(C)C)cc3)CN2C(=O)c2cnccn2)C[C@H]2C[C@H]1C2(C)C 104602358 CRXCBQNFZDDYPJ-WUQOYZKWSA-N 518.702 4.761 0 1 KJAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)NCc3ccco3)cs2)c1 104961250 WKVHQCSKWXQQRT-HSZRJFAPSA-N 537.663 4.769 0 1 KJAF COc1cc2nc(NCCCCNC(=O)c3cc(Cl)ccc3OC)nc(NCCCn3ccnc3)c2cc1OC 105117469 QJDNKVGQSFUEDK-UHFFFAOYSA-N 568.078 4.630 0 1 KJAF COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NC[C@@H]4COCC(C)(C)O4)n3)c(Cl)cn2)CC1 115458119 VYOWNUQJYQBUFB-MXEMCNAFSA-N 518.102 4.751 0 1 KJAF COc1cc(C(C)C)c(Oc2cnc(NC(=O)CNC3CCC(C)CC3)nc2N)cc1I 139141409 SQITVDMALFMDQL-UHFFFAOYSA-N 553.445 4.695 0 1 KJAF CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC[C@H](F)C4)ccn3)c2s1 144696295 VOLHYRYLALCBEI-IBGZPJMESA-N 535.649 4.728 0 1 KJAF CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)Cc2ccccc2)cc(N2CCCC2=O)c1 147394749 UQCJNRMZQGSPNS-KYJUHHDHSA-N 542.724 4.558 0 1 KJAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@H](c3c(O)cc(O)c4c3O[C@@H](c3ccc(O)cc3)[C@H](O)[C@H]4c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)[C@H](O)[C@@H]4O)[C@H]2O)cc1 150367993 PXMVHFKJSCHILV-PNRKRCEVSA-N 834.783 4.818 0 1 KJAF endogenous,in-man CCOC(=O)[C@@H](CCSC)NC(=O)N(CCc1ccccc1F)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCN(C)CC3)cc21 164925439 MIGNBUOVLBNCIX-FIRIVFDPSA-N 685.907 4.734 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 165265482 VIPZQHZQWZPSOX-WIIGKZCBSA-N 672.889 4.831 0 1 KJAF C[C@@H](N1CCc2nc(-c3cccc(Br)c3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169343646 SJGIAKRFGACQAI-OYLFLEFRSA-N 546.441 4.777 0 1 KJAF CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)c3ccccc3N)C3=C(C)[C@@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 169362271 WUKYBPZGZSNSNQ-IVDKXBEVSA-N 931.004 4.612 0 1 KJAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1 204982374 IISRXBZYWKGMAS-AREMUKBSSA-N 504.549 4.749 0 1 KJAF CC(=O)N[C@@H]1[C@H](O)C[C@](OCCCOCO[C@@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@@H]3[C@@H](C)CCCC(C)C)C2)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO 253697445 QUXAPLLBYRLMCQ-URKBUBIRSA-N 766.026 4.943 0 1 KJAF C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCC[C@@H]1C(=O)O 254239109 XXEPAYVOJKAAPV-HCYPHINLSA-N 995.232 4.730 0 1 KJAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](O)c3ccccc3)N(C(=O)[C@@H](C)c3ccc4cc(OC)ccc4c3)C2)c1 299877667 HRKWAEFKANDGEQ-CGESLQSVSA-N 582.697 4.997 0 1 KJAF COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H](C)[C@@H](O)c2ccccc2)c(OC)c1OC 299884738 UJGXRJOGCUYGTN-NJENOPPJSA-N 602.728 4.583 0 1 KJAF COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)cc1 584904867 VFCWWTCOEZADQB-HMUXIDDZSA-N 654.826 4.710 0 1 KJAF in-vitro Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c(C)c1 586932734 QOUAZNNRIYRWJP-LJAQVGFWSA-N 793.973 4.936 0 1 KJAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Sc3ccccc3)cc2[nH]1 586934380 ABNAUPSPPBPNPD-OAQYLSRUSA-N 536.100 4.822 0 1 KJAF CCCCOc1cc2nc(CSc3nnc(Cn4ccc(C)n4)n3CC)[nH]c2cc1Br 586964484 FSZBPVYJEAOLGR-UHFFFAOYSA-N 504.458 4.961 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(C(F)(F)F)n[nH]c4C(F)(F)F)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587120814 GWXJIIOWHJKEAR-UHFFFAOYSA-N 585.490 4.589 0 1 KJAF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5[nH]c(O)nc(NCc6ccccc6)c-5n4)c3n2)cnn1C 587130567 VWIAGNGNAJJPIG-UHFFFAOYSA-N 556.581 4.939 0 1 KJAF Cn1nc(C(F)(F)F)c([C@@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c1Sc1cccc(C(F)(F)F)c1 587288561 JVTKFRNAHGDBET-RFMAXCKWSA-N 770.657 4.560 0 1 KJAF COC(=O)c1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 587396438 SHESVTWCEZHPEW-KOSHJBKYSA-N 509.603 4.564 0 1 KJAF CCOc1ccc(-c2nn(C(=O)C34C[C@@H]5C[C@H](C3)CC(n3nnc(C)n3)(C5)C4)c(=O)c3ccccc23)cc1OCC 587670137 OSVGDSWSCCYEGY-DSYQZIDVSA-N 554.651 4.792 0 1 KJAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)ccc3[nH]2)cc1 587785320 MZVLFROWHVNIFZ-FTJBHMTQSA-N 523.637 4.506 0 1 KJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCc2ccccc2)(C[C@H](CCc2ccccc2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)N1 587838058 ADNOHOPEGOVVEH-QXCMTAJVSA-N 628.579 4.798 0 1 KJAF Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3[C@H](CCCN3c3ccc(C(F)(F)F)cc3)C2)n1C 653726452 LSEKXOSZIOVUOY-YLJYHZDGSA-N 506.598 4.880 0 1 KJAF COc1cccc([C@]2(c3ccccc3Br)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962714305 OGTLLRIORHZELK-XMSQKQJNSA-N 525.296 4.901 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(C)cc1)[C@@H](C)O 962987253 KUBJZQZKGAQUBK-ACSYHNTCSA-N 508.014 4.948 0 1 KJAF CCOC(=O)C(=O)C[C@]1(CC(C)C)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962991158 UHWRCNNDABAELE-GDLZYMKVSA-N 544.044 4.779 0 1 KJAF CCOC(=O)C[C@@]1(c2cc(F)c(F)c(F)c2F)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963062937 HRVRWAKXKFASBO-QWQFASRJSA-N 594.558 4.919 0 1 KJAF COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CC[C@H](O)[C@@]2(C)C[C@H]1OC(C)=O)[C@]31c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963146273 XNSINMZSIOYZRM-SVYFJJGWSA-N 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4.616 0 1 KJAF CC(C)(C)C(=O)OC[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)cc1 84757290 FYYMPHFFTHWYQJ-QHCPKHFHSA-N 533.760 4.520 0 1 KJAF COc1cc(CCC(=O)C[C@H](O)CCc2ccc(OCNCCCc3ccccc3)c(OC)c2)ccc1O 85626753 ZTTWLMIRFJERFE-HHHXNRCGSA-N 521.654 4.854 0 1 KJAF biogenic,in-vitro CCOC(=O)C1=C(C)N(CCCC(=O)N[C@H](CC(=O)N[C@H](CC(=O)NCCC(=O)O)c2ccccc2)CC(C)C)C(=O)N[C@H]1c1ccc(Br)cc1 95542616 ZGAGKQFSGHBIGV-AXJWHKOCSA-N 770.722 4.892 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3nnccc3c2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C 95549254 LIZJZFRWSGEGNV-KFIDPOFCSA-N 766.933 4.505 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O 95771810 WAMFFYSVEUUPHA-VTRVSUCGSA-N 665.853 4.984 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Nc3cccc4ccccc34)cc2CC1=O 95774340 HBSQBWSIYCZVKX-FXZPAHAQSA-N 630.767 4.954 0 1 KJAF 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O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2-c2ccc(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587286851 UWBUXIYTJQHVIC-HJSWHDQHSA-N 667.494 4.611 0 1 KJAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N3[C@H]1C(=O)OC(c1ccccc1)c1ccccc1)O2 587415453 SPCZBDJEKVDMMQ-GCIKWNAUSA-N 647.753 4.625 0 1 KJAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC[C@H](O)CN4CCN(c5cccc(C)c5C)CC4)cc1)[C@@H](C2)C3=O 587445700 XMTUDCLBLVNSOF-RYKAKMPNSA-N 542.676 4.537 0 1 KJAF O=C(NCCO)c1cc([C@@]2(c3ccc(Cl)cc3Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c[nH]1 587546490 RFDZZKKDKQBUSM-KCWPFWIISA-N 539.371 4.655 0 1 KJAF COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587590910 DENIPASYTSDXDL-CFCKMFGBSA-N 541.600 4.555 0 1 KJAF Cc1cccn2c(=O)c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c(N3CCN(c4ccc(F)cc4)CC3)nc12 587737364 ZKLCWTWCWHZOKF-QYBDOPJKSA-N 580.477 4.994 0 1 KJAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCc2ccccc2)(C[C@H](CCc2ccccc2)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)N1 587838061 ADNOHOPEGOVVEH-WRYJIOIUSA-N 628.579 4.798 0 1 KJAF COc1ccc([C@H](c2c(N)nc(SCC(C)=O)nc2O)c2c(N)nc(SC[C@]3(C)c4cc(OC)c(OC)cc4C[C@H](C)N3C)nc2O)cc1 962629554 PFNVENARXYCFEF-PJUVIRGDSA-N 707.879 4.613 0 1 KJAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1F 962961152 SUUJUTPZCSMBHU-NRFANRHFSA-N 504.521 4.876 0 1 KJAF CC(=O)c1ccc(-n2nnc([C@@]3(c4ccc(Cl)cc4Cl)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2C)cc1 963465312 BNQHSNIZHCQMSG-CUBQBAPOSA-N 551.430 4.990 0 1 KJAF O=C(N[C@H]1CC[C@H](CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1 1772652801 SQXPURWSUNRRIZ-PGWJBFNOSA-N 582.742 4.760 0 1 KJAF Cc1cc(C(=O)[C@H]2C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c(C(=O)N2CCCCC2)c(O)n1 1857767249 HMYITZAJFNTKGB-QHCPKHFHSA-N 548.437 4.998 0 1 KJAF COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1 2356421619 OZMFPBQOYXWXSU-BIAAKGSFSA-N 511.615 4.638 0 1 KJAF C=CC1=C(C)C(=CC2=NC(=C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CC)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]2C)NC1=O 2356666459 YUIWPXCIDFVWHE-RYFGPTKPSA-N 640.737 4.798 0 1 KJAF COC(=CC(=O)O)[C@H]1c2cc3ccc(-c4ccc5cc6c(c(O)c5c4O)C(=O)C[C@@](C)(O)[C@@H]6C(=CC(=O)O)OC)c(O)c3c(O)c2C(=O)C[C@]1(C)O 2356760499 ORXVKHNPIHZPEJ-BOHCQVDZSA-N 714.676 4.554 0 1 KJAF COc1ccc(-c2oc3c(c2CC(=O)NCCn2ccnc2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1 2356766794 CCPBSNDAIATCPL-IQVDJAOASA-N 620.058 4.570 0 1 KJAF CO[C@@H]1C=CC=CC=CC[C@H](OC(=O)[C@H](C)NC(=O)CC(C)C)[C@@H](C)[C@@H](O)C(C)=CCCc2cc(O)cc(c2O)NC(=O)C1 2356794279 HUUPADRNVAFGEB-OXFGTPMVSA-N 612.764 4.852 0 1 KJAF CCC=C[C@@H]1CC[C@]2(C[C@@H]3CC[C@@H]4[C@H](C(=O)OCCCCCCCCCCCCCC[C@@H]5O[C@](O)(CCN)[C@H](O)N(CCCN)C5=O)[C@]5(CCC[C@@H](C)O5)N[C@H](N2)N34)O1 2356853422 RGHUGBFXKCXWPQ-LOQXCDPZSA-N 833.169 4.989 0 1 KJAF COc1cc(CCC(=O)[C@H](O)C(=O)C[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)cc([C@@H]2C3=CCNC(N)=C3C=C[C@]2(CO)Cc2ccc[nH]2)c1O 2356863693 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CC1=C[C@@]23C(=O)[C@@H](C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C 5437446 GIMKEHNOTHXONN-DBCWYLHLSA-N 556.655 4.545 0 1 KJAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)Cc1ccccc1)OC1C2CC3CC(C2)CC1C3 13454065 CVSZKOWGWJDIKP-KOOOXDGISA-N 515.654 4.555 0 1 KJAF CN1CCC[C@@H]1CCNC(=O)OCCC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 28704166 XVDLNIRTXGRRQZ-DHIUTWEWSA-N 520.095 4.841 0 1 KJAF O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccccc3)[C@H]2C(=O)OCc2ccccc2)c1 29316709 IPENVOPZUZLZMM-SMCANUKXSA-N 547.607 4.926 0 1 KJAF C[C@H](C(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 44069554 JKHJNAWVHCOHNU-YAFZZEASSA-N 532.722 4.657 0 1 KJAF O=S(=O)(/C=C/c1cccc(C(F)(F)F)c1)Nc1cccc(OCc2cn(Cc3cccnc3)nn2)c1 72182522 IVBAIDATURZYJB-PKNBQFBNSA-N 515.517 4.732 0 1 KJAF Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)sc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12 88345784 KCDSSZDGQWKYFM-UHFFFAOYSA-N 530.617 4.928 0 1 KJAF Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O 95613389 PEZFXOMZARNMFX-FSEITFBQSA-N 810.997 4.840 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95809529 JVPVFFAAKYHQAE-MKVNITDJSA-N 636.753 4.521 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95853633 NDTMBSKBUMYORE-UMQWNRPGSA-N 575.666 4.723 0 1 KJAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)c3nc4ccccc4s3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95861444 UWNNSWJEYGQXCT-DGGJZMOXSA-N 606.705 4.537 0 1 KJAF Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O 100826929 BYPYDHLERFKKKV-DHIUTWEWSA-N 508.482 4.568 0 1 KJAF endogenous,in-man CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1Cc1ccccc1 104381445 JQSQMJKJYAJXNL-ZEJLOURBSA-N 574.766 4.734 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@H](O)CC)cc21 104423754 PYTQZHAAERABRK-CFBHAYGYSA-N 619.825 4.589 0 1 KJAF COCCCNC(=O)c1ccc2c(c1)[C@H](N(CCCN1CCCC1=O)C(=O)COc1ccccc1)CC1(CCCCC1)O2 104430632 DHADHEYQASPXRL-GDLZYMKVSA-N 591.749 4.900 0 1 KJAF COc1ccc(OC)c(CCNC(=O)[C@H]2C[C@@H](OCc3ccccc3)CN2C(=O)CCCc2ccc(OC)c(OC)c2)c1 104487037 LSRDMDOSBHYUOS-FQLXRVMXSA-N 590.717 4.589 0 1 KJAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)N(C(=O)c2cc(OC)c(OC)cc2Cl)C1 104557158 VGGIELJCLUUJLY-ZWECGAAXSA-N 521.098 4.944 0 1 KJAF CCCCOCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 104964683 BXGGONXSOFECSH-DEOSSOPVSA-N 595.649 4.625 0 1 KJAF COc1ccc(-n2cc(C(=O)NC[C@H](O)CN3CCN(c4cccc(Cl)c4Cl)CC3)nc2-c2ccccc2)cc1 115120730 CUBBXRQMBRNCPR-QHCPKHFHSA-N 580.516 4.768 0 1 KJAF CC(=O)O[C@@H]1C[C@@H](O)CC2=CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)[C@@H]5CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@@H]3[C@]21C 118937038 ANGCIHCSPJLGME-YIANZMCZSA-N 500.676 4.871 0 1 KJAF endogenous,in-man COCCNc1nc(N2CCC(CN3CCC[C@H](N(C)C)C3)CC2)c2c(-c3ccccc3)csc2n1 146498055 KIOYNDUTAGTFJI-QHCPKHFHSA-N 508.736 4.659 0 1 KJAF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(C(C)C)CC3)nc12 148049459 LXWITHIEEJRTHK-UHFFFAOYSA-N 565.604 4.856 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC3CCCCC3)cc21 165718967 BJCFJVBGWJDUTF-CCNCKIRNSA-N 672.889 4.829 0 1 KJAF OCc1cnn2cc(-c3c(F)cccc3F)c(-c3ccc(CN4CC(c5n[nH]c(-c6ccccn6)n5)C4)cc3)nc12 167017066 NKFREIUXOLOXHW-UHFFFAOYSA-N 550.573 4.613 0 1 KJAF COc1ccc(Oc2c(I)cc(C[C@@H](N)C(=O)O)cc2I)cc1C(C)(C)C 169345412 JXJBOGNCYIWFGQ-MRXNPFEDSA-N 595.215 4.949 0 1 KJAF CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OCC(=O)O)[C@H](C)O3)[C@@H](C)/C=C\C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 169346557 WHIIIGIHTYHWTD-IFTIIFBISA-N 786.956 4.951 0 1 KJAF CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3cc(C)c4occc4c3=O)Cc3cccnc3COC)ccc21 198249299 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CCOC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)OCC)[C@](C)(O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819496 ANHUVVPGZYFAQO-FNAGUNOHSA-N 562.476 4.615 0 1 KJAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C2=O 587833264 MRLVRVWRPUNHLJ-IZCDOMRUSA-N 514.347 4.754 0 1 KJAF COc1ccc(CNC(=O)CN(C(=O)c2cc3ccccc3[nH]2)[C@@H](C(=O)NC(C)(C)C)c2ccc(OC)cc2)cc1 653780469 LHPBDNHRRVWWSN-GDLZYMKVSA-N 556.663 4.600 0 1 KJAF O=C(CN1C(=O)Cc2c([nH]c3ccc(Br)cc23)-c2ccc(Cl)cc21)NCc1ccccn1 653876625 ILSPFMXMNHEJNX-UHFFFAOYSA-N 509.791 4.851 0 1 KJAF COc1ccc2c(c1OC)[C@](c1cccc(F)c1)(c1cccc(CN3CCN(C)CC3)c1)N(C)[C@@H](C)C2 962576188 WOIAIDOIZXBRPN-WKRVVKTRSA-N 503.662 4.759 0 1 KJAF Cc1ccccc1[C@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962676882 XXERQOBCOWXMDN-ROJLCIKYSA-N 534.616 4.785 0 1 KJAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@]2(Cc3ccncc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N32)C1 962676986 YSBHWGGTITXFRK-RYHYHUEASA-N 530.669 4.814 0 1 KJAF COC(=O)C[C@@H](C(=O)OC)[C@@]1(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)c2ccsc2CCN1Cc1ccco1 962710076 KVUILCLDYRDAOI-AFMDSPMNSA-N 575.474 4.883 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)nc1O 963000496 XGYHQRUNMMMKON-PMERELPUSA-N 643.018 4.944 0 1 KJAF CCOC(=O)[C@@H]1C(C)=C[C@@]2(C[C@H]1C(C)C)c1c(ccc(OC)c1OC)CCN2C(=O)c1ccccc1N 963152943 JRCZORUZWXPFRI-YUDXSTQLSA-N 506.643 4.981 0 1 KJAF CCOc1cc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c(Br)cc1OCCO 963159608 QNPOQTMPZOUQGP-HHHXNRCGSA-N 571.468 4.606 0 1 KJAF COc1cc2c(cc1OC)[C@](C)(Cn1ccc(C(F)(F)F)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963729610 JDBZDFMAVAVBNW-SANMLTNESA-N 526.515 4.583 0 1 KJAF C[C@H](NC(=O)C[S@](=O)c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 1772579730 DSBWSBQQGOKUGE-WAJZLAGVSA-N 520.508 4.502 0 1 KJAF CCOP(=O)(OCC)[C@H]1C[C@@H](Cn2c(=O)n(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)ON1Cc1ccccc1 1772611582 HKDVYNSQYNACAW-IGKIAQTJSA-N 595.564 4.789 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Nc2ccccc2F)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C 1772631976 KLQHYANQTNXRQM-AVYUZBQCSA-N 753.906 4.553 0 1 KJAF CC(=O)OCC=C(C)CC[C@@H]1[C@](C)(O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O)CC[C@H]2C(C)(C)CCC[C@]21C 2356395805 WXKQQJCTNXNUDM-NIIHLHMASA-N 566.732 4.875 0 1 KJAF CC1=CCC[C@@H]2[C@]1(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@@]2(C)[C@H]1CC2=C(O1)C(=O)OC2 2356579002 NFCXCBLWABDYMW-HFQZLLDRSA-N 573.642 4.566 0 1 KJAF COCCC[C@@H]1Oc2cc(CCCO)c(OC)cc2[C@H](O)[C@@H]1[C@@H]1COc2c(Cc3cccc(O)c3)cc(OC)cc2[C@H]1O 2356611386 VEUGWJIDLZIAMS-SQTVWAMQSA-N 594.701 4.505 0 1 KJAF C[C@H]1CC[C@@H](O[C@H](C)O)[C@@]2(C)[C@@H](OC(=O)c3ccco3)C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]12OC3(C)C 2356697370 GPYKVWWQZPOHFO-MVLCTBNYSA-N 512.599 4.758 0 1 KJAF CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(OC)nc1 2356742572 HOIMJLSDEXEMFS-XRIGCXDJSA-N 604.704 4.732 0 1 KJAF CCCC[C@H](CCCO)[C@H](C[C@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1(Cc2ccc(O)c(OC)c2)CCNCC1)OC(C)=O 2356773084 QAHUFIHQEYSYLM-UKRAHFSRSA-N 644.850 4.965 0 1 KJAF CC=C(C)C(=O)O[C@@H]1Cc2c(c([C@H](Cc3cccc(O)c3)C3=CCNC(N)=C3)c3oc(CO)cc(=O)c3c2O)O[C@]1(C)CCC1=CN[C@H](NCC)C=C1 2356831536 JQDATRACVSINKZ-UDPABHSUSA-N 724.855 4.683 0 1 KJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 769754 GOXFLSLNJICXOA-YTMVLYRLSA-N 517.626 4.619 0 1 KJAF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(Br)ccc1OC 4055136 ZHZASIMSYPZMSH-RBBKRZOGSA-N 508.844 4.661 0 1 KJAF CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 4172828 LBBYBBOLLBDLJG-PMERELPUSA-N 646.760 4.904 0 1 KJAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c1 4208507 BLBMZGNDOPMLDJ-ODGPQVTHSA-N 514.022 4.956 0 1 KJAF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)c1OC 4208615 SXJLGKZADZEPJS-ZEQKJWHPSA-N 555.027 4.834 0 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COc1cc(F)c2ncc(Cl)c(CCN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 45334720 JQNYGYOMIIOFTG-UHFFFAOYSA-N 515.054 4.877 0 1 KJAF O=S(=O)(CC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(NCc2cccs2)CC1 49709830 ZGLCFCFZNBHFMB-DEOSSOPVSA-N 594.224 4.886 0 1 KJAF Cc1ccc(-c2nc(C(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)N3CCCCC3)co2)cc1 82072491 ROCMGPBFKUDYJL-RUZDIDTESA-N 532.641 4.858 0 1 KJAF CCCCN(CCCC)CCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2OCC)n1 82073241 NXOXCNOTVONHPY-QHCPKHFHSA-N 500.709 4.832 0 1 KJAF CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2 82138008 TTZSJLFQNNEQKJ-NKVSQWTQSA-N 651.602 4.557 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)[C@@H](NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(C)C 84466251 VNKOQGBFYAFQEV-MMNYTADISA-N 681.759 4.933 0 1 KJAF CCOC(=O)c1ccc(-c2cc3c(cc2N)N[C@@H](CC(C)C)C(=O)N(CCC(C)C)C3)c(OCCO)c1 95585175 ZGLHBQVCXCGJDQ-SANMLTNESA-N 511.663 4.699 0 1 KJAF CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(O)cc3)C(=O)O[C@]12C 95614449 LXXFLUFOYZVEQR-RFAGPKTGSA-N 716.913 4.880 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95771808 AKBDPLSQGBYFFX-GLPSKGHJSA-N 687.881 4.604 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1 95846063 ZZQHFWRILVFBSH-JIXXDEQJSA-N 638.831 4.810 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95861687 NDTMBSKBUMYORE-CZBREUMFSA-N 575.666 4.723 0 1 KJAF C[C@H](NC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1 95892992 UIBIEJVTTJAUBZ-XZPWIQQXSA-N 598.121 4.789 0 1 KJAF CCN(CC)c1ccc2cc(C(=O)NCCCCn3nc(C(=O)NC4C[C@@H]5CCC[C@@H](C4)N5C)c4ccccc43)c(=O)oc2c1 101467870 WEDXHKBFMNCGFH-UIOOFZCWSA-N 612.775 4.944 0 1 KJAF 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CC[C@@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccc(Oc2ccccc2)c1 104607382 PLRTXDGIJFYWSN-REICUKPBSA-N 546.664 4.811 0 1 KJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3Br)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 104618921 IKQHWSVFQYJWLR-IAPPQJPRSA-N 624.532 4.577 0 1 KJAF CN(C)CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 104934893 XTHTYBAYQYRLKS-IBGZPJMESA-N 543.464 4.825 0 1 KJAF CCCCOCCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 104964680 BXGGONXSOFECSH-XMMPIXPASA-N 595.649 4.625 0 1 KJAF CC(=O)c1ccc(Nc2nc3cc(C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)ccc3n2Cc2ccccc2F)cc1 105221484 BIXYYDJBLHXKRW-NDEPHWFRSA-N 565.605 4.702 0 1 KJAF Cc1ncsc1CCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)[C@H](c1ccccc1)CN2 105239533 XVYNWOJGUSRILF-FQEVSTJZSA-N 543.571 4.543 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC#Cc4ccc(C(F)(F)F)cc4)cc3)nc2n(CCC)c1=O 115152503 VIIYIWMCKJDDGF-UHFFFAOYSA-N 510.516 4.823 0 1 KJAF O=C(CCCN1CCCCC1)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 116256818 IBXRDPZEDXKXTC-HKBQPEDESA-N 523.637 4.617 0 1 KJAF C[n+]1n[nH]c(-c2ccc(CCCC3(O)CCN(C[C@H]4CN(CC5CCCCC5)C[C@@H]4c4ccccc4)CC3)cc2)n1 118922121 VRWSWNLSRFRDDD-AJQTZOPKSA-O 557.807 4.742 0 1 KJAF C=C/C(C)=C\C[C@@]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](C)CC)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@]32[C@@H](O)C[C@H]1C 137148896 FGGPIWICAGRSLN-SXERAEPDSA-N 518.647 4.615 0 1 KJAF biogenic,in-vitro O=C1Nc2cccc(Cl)c2C(=O)N([C@H](C(=O)NCCN2CCOCC2)C(c2ccccc2)c2ccccc2)[C@H]1Cc1ccc(O)cc1 164447452 NLGZIBLPVBGRRE-VBTAUBHQSA-N 653.179 4.700 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)[C@H](NCC[C@@H](C)CCCC(C)(C)OC)[C@H](C)[C@@H](O)[C@]1(C)O 169357399 BHYFOYSQXZNXOC-TXONAYALSA-N 905.265 4.796 0 1 KJAF COc1cccc(F)c1CN1C[C@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)C1 199800182 PQSHODILBAUMMD-XMSQKQJNSA-N 526.616 4.905 0 1 KJAF O=C1NC(=O)N(CCC2CCN(Cc3ccccc3)CC2)[C@H]1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1 205344047 LATVSSPVIUYXJY-PMERELPUSA-N 598.725 4.768 0 1 KJAF COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1ccc(C(F)(F)F)cn1 210779105 RGDQPBKNPHAJES-PXIJXODZSA-N 641.491 4.744 0 1 KJAF Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNS(=O)(=O)C3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl 222389786 YQRMKSWXESHNSY-UHFFFAOYSA-N 610.198 4.761 0 1 KJAF COC(=O)Nc1nc2ccc([C@@]3(O)c4c(F)ccc(F)c4C(=O)N3c3cccc(Br)c3)cc2[nH]1 226037945 GFLLMGRTXFIFFK-HSZRJFAPSA-N 529.297 4.636 0 1 KJAF C/C=C(\C)C(=O)O[C@@H]1[C@]2(OC(C)=O)[C@@H](OC(=O)C(C)C)C3=C4[C@@H](O)C(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@@]1(C)C[C@@]32OC(C)=O 255222902 KMCYMYLMRRFJCC-AENIHASLSA-N 754.826 4.624 0 1 KJAF CS(=O)(=O)c1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cc(F)cc(F)c3)CC1)CC2 299845394 DVKVLLZTDOYZKA-NFRPNRGWSA-N 516.654 4.547 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1OC 299877332 HBMBWFQDQYLVLG-MPFGFTFXSA-N 623.791 4.771 0 1 KJAF O=S(=O)(Nc1ccccc1-c1nc2ccc(Br)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586950437 WEIHKSUWEAAVCD-UHFFFAOYSA-N 504.337 4.704 0 1 KJAF Cc1nc2ccc(Br)cc2c(Cl)c1CC[C@@]1(C)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587287913 XGOYBVFXNGATRO-OPDUNPQNSA-N 743.003 4.560 0 1 KJAF CC(C)(C)OC(=O)n1cc([C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)c2cc(OCc3ccccc3)ccc21 587297251 AQSWLQIKFWBSHP-LMXVMZLXSA-N 767.784 4.954 0 1 KJAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 587609206 MXWUJOXUXLKJQK-ABYGYWHVSA-N 510.454 4.590 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(c4cccc(C)c4)C3)c(=O)c3ccccc23)c(O)c1 587667497 MIWMEEMXDYFZIX-FQEVSTJZSA-N 510.594 4.617 0 1 KJAF CCOC(=O)c1cc(C(=O)OCC)n(C[C@@]2(c3ccc(C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 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CNCc1ccc(CO[C@@H]2C[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3[C@H](CCC3(O)CCNCC3)C=C3[C@@H]5C[C@](C)(CO)CC[C@]5(C(=O)O)CC[C@]34C)[C@](C)(CO)[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356697432 QJUINHVMVMXJIJ-WCVFMVMNSA-N 897.204 4.677 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc4nc[nH]c4c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 2356763842 VABWBDJRFCXSQJ-DJUQAAIZSA-N 599.688 4.815 0 1 KJAF COC(=O)NCC=Cc1nc(CCC=CC(=O)O[C@@H]2C[C@H]3CC(=O)O[C@H](C(C)C)C[C@@H](OC)C[C@H](C)C[C@@H](C2)O3)co1 2356781827 JMWAEHXMWKDLLL-BLECARSGSA-N 590.714 4.785 0 1 KJAF CC=C(CO)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2c4cc[nH]c(=N)c4[C@@H](CCc4ccc(O)cc4[C@@H]2CO)C[C@H](CC2=CN[C](NCC)C=C2)[C@@]1(C)O3 2356821870 KEXVZSWHSUBVTO-MTQTWVRTSA-N 819.932 4.538 0 1 KJAF Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 4201171 AEMRITRAUVUBMF-VEEOACQBSA-N 549.671 4.893 0 1 KJAF O=C1CS[C@]2(CC(/C=C/c3ccccc3O)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1 6009727 WTBYICVQVMIPAM-WUZNFDRSSA-N 564.670 4.962 0 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CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@H](Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1 49766477 CEHAQRHKZVSPBB-RUZDIDTESA-N 543.574 4.788 0 1 KJAF COc1ccc([C@@H]2C(=O)[C@H](c3ccc4c(c3)CCCC4)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1OC 49793462 IQGOUTDRFISFHH-IRCUHDKISA-N 559.087 4.821 0 1 KJAF Cc1c(-n2c(Cc3ccc(Cl)cc3)nn(Cc3nnc(Nc4ccccc4)s3)c2=O)c(=O)n(-c2ccccc2)n1C 64453779 WIEHBOXCKXEGCH-UHFFFAOYSA-N 585.093 4.719 0 1 KJAF COc1cc(N[C@@H](C)CCCNC(=O)C(=O)NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)c2ncccc2c1 66167063 VQJKUFAIMPCANF-VXKWHMMOSA-N 572.710 4.894 0 1 KJAF COC(=O)CSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccccc1 72175675 SAAXYMYCHZMPBZ-UHFFFAOYSA-N 561.689 4.711 0 1 KJAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N[C@H](C(=O)O)c3ccc(F)cc3)c2)c(OC)c1 84603364 ARRIRCWXVMNDPN-GIPLCNRYSA-N 545.585 4.684 0 1 KJAF Cc1ccccc1-n1c(Cn2nc(-c3ccc4nc(N)oc4c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O 88345726 URSUAGXBXQQFKV-UHFFFAOYSA-N 528.576 4.768 0 1 KJAF 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CC(=O)O[C@H]1C2=C(C)[C@H](OC(C)=O)C[C@@H]([C@H](OC(C)=O)[C@@H]3[C@H](COC(=O)C=Cc4ccccc4)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H]1OC(C)=O)C2(C)C 2356361929 BRKLRAVZNXASOZ-XRQDEIDHSA-N 768.853 4.852 0 1 KJAF CC(=O)O[C@@H]1[C@@H](OC(=O)[C@@H]2CC[C@]3(C)C(C)=CCC[C@@H]3[C@]2(C)CCc2ccoc2)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356384168 LOUODIRRQBYCON-PWCHJRIRSA-N 574.667 4.686 0 1 KJAF C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](C[C@@H]6[C@H](CCCO)C(=O)N[C@@H]6[C@H](CCCN)c6cnc[nH]6)[C@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2356471328 PADPJNFPFXSTQD-UWCRBSELSA-N 997.325 4.538 0 1 KJAF COC(=C1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](C)NC(=O)CCCC=C(C)CC[C@H](C)OC1=O)c1ccccc1 2356744927 PYVYGYATQTWZDC-OBTVHEKISA-N 640.177 4.893 0 1 KJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CC[C@H]3CCC[C@H]2C3)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356811214 GBRQYHBUJMYBSF-FYULFIKSSA-N 525.666 4.752 0 1 KJAF 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DCBFGNRLHATVPF-PPVADWARSA-N 525.045 4.823 0 1 KJAF COc1cccc(CC(=O)N(Cc2ccccc2)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N[C@H](C)CN(C)C)cc32)c1 104447554 BQQWXHIEOSMJHA-NYFMKLKXSA-N 626.798 4.851 0 1 KJAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1cccc(OC)c1OC 104484245 SFOZZYPUTVAAAO-HXYYQIRISA-N 544.648 4.618 0 1 KJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2Br)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 104535101 FFNPJBGEYGRSDU-AYRHNUGRSA-N 586.527 4.653 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCCN(C)c3ccccc3)cc21 165630663 GQEQQTYFMJVYPJ-CZNDPXEESA-N 725.953 4.881 0 1 KJAF CC1(C)Cc2c(C(N)=O)nn(-c3ccc4c(c3)OCO4)c2-c2cc(NC(=O)c3cccnc3Cl)ccc21 165821806 VKQXTLBCXZVOPO-UHFFFAOYSA-N 515.957 4.501 0 1 KJAF CCOc1cc(F)c(Cn2nc(-c3ncc(OCCN(C)C)c(Nc4ccncc4)n3)c3c2CCC3)c(F)c1 169341683 HDLPONLLJOSAIM-UHFFFAOYSA-N 535.599 4.633 0 1 KJAF in-vitro Cc1ccc(-c2ccc(N3C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]3c3ccccc3C(=O)N3CCOCC3)cc2)o1 169696438 RBQWCEFENLSKHJ-IZLXSDGUSA-N 528.605 4.616 0 1 KJAF CCCC(=N)NCCCCNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 195228639 CGGVNFKNNCEODP-NEJJNYQKSA-N 700.969 4.785 0 1 KJAF CC(=O)OC[C@@H]1O[C@@H](OC(C)(C)CC/C=C(\C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC2)[C@@H](O)[C@@H](O)[C@@H]1OC(C)=O 195482977 SIBSUOICZHROMU-NLOUDOLMSA-N 536.706 4.923 0 1 KJAF CO[C@@H]1C=C(C)C[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C=CC[C@@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 253699191 HTPOXOKSTPTRBF-USRNSSIMSA-N 626.872 4.647 0 1 KJAF CCOC(=O)c1c(C)nc2oc(C(=O)c3ccc(OC)cc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1 299833026 HEIFSVSFDAUGGV-UHFFFAOYSA-N 520.538 4.828 0 1 KJAF COc1ccccc1CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@H](C)CCc1ccccc1 299878682 JNPKHXJEOVYVFY-QPVYNBJUSA-N 506.687 4.942 0 1 KJAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1 473089324 RCDQFASKGQECOZ-XMMPIXPASA-N 622.568 4.577 0 1 KJAF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c(C)cnc(Cl)c3[nH]2)c(C)c1 586932311 MGBDAJDKCVFNGB-SFHVURJKSA-N 578.139 4.694 0 1 KJAF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(S(N)(=O)=O)cc3)c(=O)c3ccccc23)c(O)c1 587665131 HQRXVEGDBDJVGW-UHFFFAOYSA-N 548.665 4.512 0 1 KJAF COC1=COC(Cn2c(=O)oc3ccc(Cl)cc32)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587703291 XRLTVOUOJJIQLP-MYODQAERSA-N 521.770 4.981 0 1 KJAF C[C@H]1C[C@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO)N[C@H](C)Cc1ccc(F)c(Br)c15 587823004 SAZNYMUCLJZJKU-HMUIZWPJSA-N 586.542 4.774 0 1 KJAF COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@]1(N[C@H](C)Cc3cc(Br)c(F)cc31)C2=O 587831186 HGMBMDRFIDZOLE-DZQVEHCYSA-N 544.373 4.763 0 1 KJAF CSCC[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccc(Cl)cc1 607739101 HWKDOFZZKDCMIZ-REUBFRLUSA-N 573.118 4.846 0 1 KJAF biogenic C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(CN6C(=O)C(=O)c7cc(F)ccc76)nn5)CC[C@@]43C)[C@@H]1CCC2=O 653859549 BQFMWMDYXURCKR-RIWGJCQISA-N 574.653 4.590 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12C(=O)Nc1cccc(I)c12 962987074 LHRCLWUFXYZRRW-HHHXNRCGSA-N 616.839 4.815 0 1 KJAF CN1C(=O)C[C@@H]2CN[C@](C)(c3ccc(S(=O)(=O)N(CC(F)F)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)c3cccc1c32 963015823 AJXCXIVJQXKGIO-PLTNMMHCSA-N 618.747 4.659 0 1 KJAF CN1C(=O)C[C@@H]2CN[C@@](c3cc(F)cc(F)c3)(c3ccccc3I)c3cccc1c32 963017652 CCTVGSVXNNTWNA-SHACYNPGSA-N 516.329 4.915 0 1 KJAF CCCN1C=C[C@]2(c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)C1=O 963137327 DNJDARRDJVIKRT-QRRVGDGBSA-N 532.062 4.863 0 1 KJAF CCc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)s1 1772589615 AIVOROMRVZJJCI-QFIPXVFZSA-N 598.587 4.839 0 1 KJAF CC[C@H]1CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(CC)CC6)cn5)ncc4F)cc3n21 1857753437 DSSKUVUQTGKPGW-FQEVSTJZSA-N 518.616 4.945 0 1 KJAF CC=C(CCNC)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)[C@H]2c4cc[nH]c(=N)c4[C@@H](CCc4ccc(O)cc4[C@H]2CO)C[C@@H](Cc2ccc(=N)[nH]c2)[C@@]1(C)O3 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O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 17544786 PWLGCENYRZNTDP-JTSJOTPCSA-N 548.680 4.595 0 3 KJAF COc1ccc(CCN(C(C)=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NCc4ccccc4)cc32)cc1OC 758250 HXLJAEGYNLNSTK-PMERELPUSA-N 599.728 4.930 0 1 KJAF CC1(C)C[C@H](N(C[C@@H]2CCCO2)C(=O)CCc2ccccc2)c2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2O1 765319 KMZAQUYCVYWXKR-YTMVLYRLSA-N 583.733 4.682 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@@H](N(CCc1ccccc1F)C(=O)NCCc1ccccc1)c1cc(C(N)=O)ccc1O2 768176 RNPIRCPMCBERNH-GDLZYMKVSA-N 572.681 4.626 0 1 KJAF CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O 3941542 XOQKZEMXCAEBHU-UHFFFAOYSA-N 520.655 4.698 0 1 KJAF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(OC)cc2OC)cc(OC)c1 4296512 IKGUMMIGXSPDHV-VPUSJEBWSA-N 525.001 4.825 0 1 KJAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3Cl)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13473814 CBXVOQMEJFTZCK-ZAJAUZIHSA-N 509.942 4.879 0 1 KJAF CN(C)CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1 13817674 SNNMAESZUDRGAG-NRFANRHFSA-N 520.457 4.870 0 1 KJAF CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(O[C@H](C)C(=O)O)cccc4o3)cc2)cc1)C(=O)O 28463668 BRRSHCMZHWWBNJ-QUGAMOGWSA-N 580.615 4.592 0 1 KJAF CSc1cccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC(=O)NCc4ccco4)[C@H](O)CC[C@@H]3[C@]2(C)CO)c1 44681524 PQNHETBCHSKYER-LUKJHSJDSA-N 530.687 4.811 0 1 KJAF biogenic CCc1cccc(C)c1C(=O)N[C@@H](Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)C(=O)O 45336758 LPTIVJHXKJOFOH-SANMLTNESA-N 500.643 4.707 0 1 KJAF CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2C(=O)c2ccccc2)c2ccccc2)CC1 45385588 YFSSIQHSUILMJX-MHZLTWQESA-N 512.654 4.829 0 1 KJAF CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCC(F)(F)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71333522 AIJYOPZUOCNERT-QHCPKHFHSA-N 597.617 4.819 0 1 KJAF CCOC(=O)C1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3cc(OC)c(OC)cc3n2)CC1 82125378 YJGRMHZURUSWIN-UHFFFAOYSA-N 533.673 4.503 0 1 KJAF COc1cc2nc(N3CCN(c4ccccc4OC)CC3)nc(NCCc3ccc(F)cc3)c2cc1OC 82130919 FQHIZPAVEUZXFP-UHFFFAOYSA-N 517.605 4.776 0 1 KJAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1ccccc1OCc1ccccc1 82213123 QLGAHJXDBHBLME-PXTYPYQWSA-N 534.697 4.865 0 1 KJAF CCC[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)CCCCC(=O)CCC[C@@H](CC)/C=C/C=C(\C(=O)O)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O 85596638 WULZBOSEAGRWDO-FFUBGXFUSA-N 623.828 4.637 0 1 KJAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@@H]1C 95678891 WBCPGODJHKXDGU-OSOCVKALSA-N 573.694 4.972 0 1 KJAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C 104383142 YHKSQYMOWGANDV-ZMALFMMKSA-N 561.167 4.883 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCc3ccccc3N)cc21 104392503 JBGWSUDSYDZAJX-IZZNHLLZSA-N 600.782 4.534 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 104428021 RKEZEXWRPJIYHS-PAVXMLEDSA-N 631.836 4.997 0 1 KJAF COCCCN(C(=O)NCc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3N)cc21 104451613 UDTOUQYUONYJGY-WJOKGBTCSA-N 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CNCCc1cn(-c2cccc3c2N[C@H]2N(C)CC[C@]32n2cc(CCNC)c3ccccc32)c2ccccc12 14682434 MCOLFDIAHITOQJ-LQJZCPKCSA-N 518.709 4.940 0 1 KJAF biogenic CC(C)COC(=O)N[C@H](C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1cccc(/C=C/C(=O)O)c1F)C(C)C 28371422 NUTHSVHYGJKNQX-XIDANFAKSA-N 702.771 4.514 0 1 KJAF CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O 28880651 IYNNJMRCPJPTMI-BJKOFHAPSA-N 580.751 4.760 0 1 KJAF CCN(CC)CCCNC(=O)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)n[nH]3)n2)cc1 35986130 NMUAMGCSZGPNNT-UHFFFAOYSA-N 527.471 4.789 0 1 KJAF CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C 36188293 PRLCTKJTMFZULZ-JGWHWLOXSA-N 569.828 4.680 0 1 KJAF C[C@H]1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c2O)O1 49802244 ZHECJFNKDQXHIW-HBNTYKKESA-N 532.501 4.847 0 1 KJAF in-vitro CCCCCCC(=O)c1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C[C@]3(O)CC 71294272 GZDCIXMNNWVGCA-GDLZYMKVSA-N 504.583 4.631 0 1 KJAF CCOC(=O)c1cn(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)nc1N(C(C)=O)c1ccc(C)cc1 72179283 NJSJRDFIVWEJKR-UHFFFAOYSA-N 521.581 4.948 0 1 KJAF O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2cccc(Cl)c2)cc1 84635660 KWUKTAUWECUKKS-VWLOTQADSA-N 504.974 4.738 0 1 KJAF CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccoc1 87529650 PYVZLPAEJQAONU-ZNUYPWKISA-N 500.544 4.559 0 1 KJAF in-vitro C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@H]3[C@@]4(C)CC[C@H](O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 95099370 ZVFCKHLBNXUAAD-SPOIZZSDSA-N 588.826 4.543 0 1 KJAF biogenic,in-vitro CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCC3)cc2OC[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C 95679251 ATQLHGWUKUCJAH-IOKPGSKQSA-N 511.638 4.571 0 1 KJAF COc1cccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(CCc2ccccc2)C[C@H](C)[C@H](OC)CN(C)C3=O)c1 95680717 JOXXSVRNAFGVEZ-ISTJGCCRSA-N 559.707 4.996 0 1 KJAF CCCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3cccc(F)c3)cc2OC[C@@H]1C 95687122 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CC(=O)N1CCC2(CC1)C[C@@H](N(Cc1ccccc1)C(=O)CCc1ccccc1)c1cc(C(=O)NCCN3CCOCC3)ccc1O2 104447389 VHSIXNJREYPWRY-UUWRZZSWSA-N 638.809 4.615 0 1 KJAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CN[C@@H]1CCCC[C@H]1C 139855288 DYGGYCVKRBCXNZ-GRSOWLQASA-N 560.743 4.819 0 1 KJAF CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCN(C)C)C2)c1 144400662 WCDPSRJZKOXEJJ-NJHZRGNWSA-N 541.708 4.959 0 1 KJAF COc1ccc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCCN(C)CC3)nc12 148068746 FJINZJVMYRGWFW-UHFFFAOYSA-N 582.587 4.594 0 1 KJAF CC(C)NCC(=O)CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1 150546855 NTVJEGQCYOTZKO-UHFFFAOYSA-N 667.832 4.788 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(c4ccc(C(=O)N(C)c5ccncc5)cc4F)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]1O[C@H](C)C[C@@H](N(C)C)[C@H]1O)[C@H]2C 169303906 BZEUWPWDZIIFFQ-SOSOPGEQSA-N 900.143 4.845 0 1 KJAF O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccc(F)cc2)C/C=C/C[C@@H]1CC(=O)N(CCO)Cc1ccccc1 169354570 XABDCFJCEBWXGA-VIZKLAKRSA-N 586.704 4.633 0 1 KJAF Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(Br)n3)csc12 210291654 RIRWJJVJXAVNNR-UHFFFAOYSA-N 559.247 4.844 0 1 KJAF O=C(c1ccc(NS(=O)(=O)c2cccc(OC(F)(F)F)c2)cc1)N1CCC(O)(Cc2ccccc2)CC1 221283665 VDXNIIUZTMGTCH-UHFFFAOYSA-N 534.556 4.596 0 1 KJAF COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2C[C@H]3C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 238749391 XOTNOFJPJBDOJJ-QYZURHPHSA-N 512.599 4.583 0 1 KJAF COC(=O)[C@]12CC[C@H](C)[C@](C)(O)[C@@H]1C1=CC[C@@H]3[C@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]1(C)CC2 257755212 ZCWVJVNYHGWIEF-VVOGBRQJSA-N 618.852 4.756 0 1 KJAF endogenous,in-man C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(OC4CCOCC4)cc3F)n2)C[C@@H](N)[C@H]1S(C)(=O)=O 261126901 KJJNLSMGLGFZKA-JVJYCYOPSA-N 618.678 4.625 0 1 KJAF CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)C(=O)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 299809815 YOTQJNCLAPEVIZ-ROFCXDGASA-N 584.750 4.739 0 1 KJAF CC(C)CCOc1cc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2cc1Br 586945014 BEZLYZJHXIDZLT-QGZVFWFLSA-N 522.465 4.875 0 1 KJAF COc1cc2nc([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)[nH]c2cn1 586953389 UQBHNTOMLMCXCR-MHZLTWQESA-N 569.643 4.525 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(Br)o3)[nH]c12 587008198 QSDABDBUPATKAS-UHFFFAOYSA-N 505.311 4.557 0 1 KJAF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cnc(N(C)C)nc4C)[nH]c3cc21 587194519 HSIVMOGCCVWAFO-UHFFFAOYSA-N 591.580 4.813 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CN(C[C@@H]5CCCO5)C(=O)OC(C)(C)C)[nH]c4c3)cc2)CC1 587197968 YEFVHPSKBDJXNF-SANMLTNESA-N 576.742 4.521 0 1 KJAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(C(F)(F)F)ncc2[nH]1)OCc1ccccc1 587220898 HDSOEICUHGYVDJ-KAYWLYCHSA-N 644.654 4.858 0 1 KJAF O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587368894 AXUCWOOMMULPTN-XCZPVHLTSA-N 535.549 4.689 0 1 KJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(I)nc3c2OCCC3)N1 587728953 BNDOAMTZMSFDBT-VVVCHXIZSA-N 503.153 4.536 0 1 KJAF CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587813323 UTRUSUAQWKYJGQ-YASQENCXSA-N 582.378 4.508 0 1 KJAF COc1ccccc1[C@@]1(c2ccc(CN3CCOCC3)cc2)c2c(ccc(OC)c2OC)C[C@H](C)N1C 962615492 AAMMOIJQWRFOIW-UGDMGKLASA-N 502.655 4.713 0 1 KJAF CCOC(=O)[C@H]1Cc2ncccc2[C@]12c1c(ccc(OC)c1OC)CCN2C(=O)c1ccc(C(F)(F)F)cc1 962672646 INIGARZWOYJFKP-LYZGTLIUSA-N 540.538 4.795 0 1 KJAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C(=O)c3ccco3)c3ccco3)c(O)c2C(=O)O1 962944870 GAFZIXPPLQHFNC-BITXHZSFSA-N 575.957 4.611 0 1 KJAF COc1cccc2c3c(cnc12)CCN[C@@]31C=C2[C@@H](F)C[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H]3C[C@H]3OC(C)(C)O[C@]34C(=O)CO)[C@]2(C)CC1 963044033 BPORGUBVQIQOSO-BLRLVLSISA-N 620.762 4.528 0 1 KJAF 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513.019 4.537 0 1 KJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(NC(=O)C(C)(C)C)nc5)[nH]c4c3)cc2)CC1 587245081 NNQJABVDBZIRTM-UHFFFAOYSA-N 525.657 4.609 0 1 KJAF COC(=O)[C@]1(CC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)CN(C(=O)OC(C)(C)C)CCC1=O 587347182 TXEXPWWAJMGWHS-SICUDWHYSA-N 555.599 4.798 0 1 KJAF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cn3)c(=O)c3ccccc23)c(O)c1 587668103 ZUAOYZVKVQPKEO-OYRHEFFESA-N 561.708 4.666 0 1 KJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)C(F)(F)F)N1 587709072 HRMSHGIKZJYNBE-RZZGRXHGSA-N 509.338 4.706 0 1 KJAF COC(=O)C1=NN(c2ccc(C(C)(C)C)cc2)C(=O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587773612 ZYSAUUWSMHRBMA-PWECECGKSA-N 516.411 4.581 0 1 KJAF CN1CCc2nc(C3(c4nc5c(s4)CN(C)CC5)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)sc2C1 962624591 DTDFCVUVKTUGJH-XMMPIXPASA-N 568.816 4.614 0 1 KJAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1OC 963026830 WTERMVDIRVVMDZ-DHLKQENFSA-N 518.953 4.858 0 1 KJAF 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2356306897 KWDBWJKEDTZJKZ-CCDHRAQSSA-N 686.644 4.614 0 1 KJAF CNCc1cccc(Cc2cc(-c3oc4cc(O)cc(O[C@@H](CO)CCCO)c4c(=O)c3O)cc(CC(C)C)c2O)c1 2356319301 VIFISERUYUKQBI-AREMUKBSSA-N 577.674 4.598 0 1 KJAF CC(=O)O[C@@H]1CC(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2C=C1C 2356535342 VWSCEDLUJPCZIA-WLJNXNKGSA-N 538.637 4.808 0 1 KJAF CC(C)CCC[C@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356688450 AHKBCVGVSYHXPH-GFYXKKFXSA-N 578.790 4.986 0 1 KJAF COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)O2)cc(OC[C@@H]2N[C@H](C)CC3(CCCC3)[C@]23[C@@H](C(=O)O)C=C[C@H]3C2=CCNC(N)=C2)c1O 2356867487 WSFHTOLWFXKAGO-HDVYSGGASA-N 819.009 4.519 0 1 KJAF C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCCC1=CCCCC1)C[C@@H]2C(=O)N1CCOCC1 66114157 GLSQRQIUHIRYRO-ZDMRONSHSA-N 598.744 4.920 0 3 KJAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 66166603 GUUFQQDCAZBWHX-HOOSLVGPSA-N 579.620 4.619 0 3 KJAF CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OCCCCCCCCN4C(=O)c5ccccc5C4=O)ccc(c23)C1 14947229 HCUFJSXAWLKFHO-BHRZLAGCSA-N 530.665 4.857 0 1 KJAF C=CCNC(=O)c1ccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4cccc(OC)c4)N3C2=O)cc1 15967618 CPLWDSRNEYEHSH-XNMGPUDCSA-N 506.562 4.575 0 1 KJAF biogenic Cc1cncc(CN(C)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)c1 27707860 OUEILWPEIMMXFW-SKXFTCKDSA-N 680.850 4.967 0 1 KJAF CSCC[C@@H](NCc1cccc(NC(=O)C[C@@H]2COc3ncccc3O2)c1-c1ccccc1C)C(=O)O 28957517 QOUBAWNCYGTVHP-NFBKMPQASA-N 521.639 4.522 0 1 KJAF COc1cccc(-c2ccc([C@@H](CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1 44352461 XFWGEKHPBVFSFW-HHHXNRCGSA-N 584.500 4.926 0 1 KJAF C=CC1=C(C)[C@@H](CC2=N/C(=C\c3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O 56871439 ZQHDSLZHMAUUQK-ZTYGKHTCSA-N 584.673 4.681 0 1 KJAF in-vitro CN(CCN1CCOCC1)[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(/C=C/C(=O)Nc2ccccc2N)cc1 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0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2cc(/C=C/c3ccccc3)ccc2S1(=O)=O 95714773 ZAYKSNRHZVHHMJ-RWZPLNDZSA-N 567.683 4.929 0 1 KJAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)Cc1ccccc1F 95730131 PXFBSPNBWQCPHK-GNMOFYLKSA-N 516.679 4.684 0 1 KJAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCCCC[C@@H](C)O2 95856093 USMISZAWSMIALF-QXFFIUSXSA-N 658.841 4.531 0 1 KJAF CCN(CC)C(=O)C1CCN(C(=O)Nc2cccc(Cn3nc(Nc4c(C)cccc4C)ccc3=O)c2)CC1 96909765 NZPUXKIMKCGEGI-UHFFFAOYSA-N 530.673 4.764 0 1 KJAF N[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc(C(=O)O)cc4)c3n2)CC1 100441376 GZNMYBJDBYQBKG-DKXQDJALSA-N 554.655 4.565 0 1 KJAF CCN(C(=O)CN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1 100944264 WRDIHBDCUJIVMO-LJAQVGFWSA-N 547.615 4.941 0 1 KJAF O=C(NC12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2)c1cc2nc(-c3ccc(NC(=O)C45C[C@@H]6C[C@H](CC(O)(C6)C4)C5)cc3)[nH]c2cn1 101440082 SZKLEOCFGGBOCL-MYWRWMQTSA-N 579.701 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1 KJAF COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(OC)c1)C(=O)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536216 SCXSYCCHRRHDPA-LITSAYRRSA-N 502.519 4.557 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCCN3CCOCC3)c(Br)c2)N1 587679454 QTAWUJHDLAUOEJ-FPTDNZKUSA-N 528.260 4.685 0 1 KJAF CCOC(=O)C1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cc(I)ccc2O1 587735083 UYCBKVZYZKBLQC-MQJDWESPSA-N 558.185 4.810 0 1 KJAF CCOC(=O)/C=C1/SCC(=O)N1Cc1cc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OC 587859629 XYGUZBMTKKQJFC-YUURXNGHSA-N 563.489 4.874 0 1 KJAF COc1ccc([C@]2(c3ccc(Br)c(F)c3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1 962048105 WNSUOXNIWVWOLP-JHFJJOSTSA-N 660.540 4.580 0 1 KJAF CC(=O)N1CCC([C@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 962399501 CODQRZUHKQTCLB-QLWXXVCSSA-N 539.632 4.816 0 1 KJAF CCN1C=C(C(=O)OCC(=O)N2NC(c3ccccc3)=C[C@@H]2c2ccc(OC)cc2)[C@]2(NCCc3ccc(C(=O)N(C)C)cc32)c2ccc(C)nc21 962927101 DSZOBVQPQORVCP-ABJZOGFOSA-N 698.824 4.886 0 1 KJAF COC(=O)c1[nH]c2cccc(OC)c2c1[C@H]1c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963059195 BQCWZVDNHJRAII-OSOCVKALSA-N 563.607 4.531 0 1 KJAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(c1ccc(CN2CCCC2)cc1)c1ccc(F)c(F)c1 963707401 XVRWVLXGWNELBU-UEMWQVMZSA-N 611.689 4.966 0 1 KJAF Cc1ccc(OCc2cc(C)c3c(c2)CCN(C2COC2)C3)c(-c2cccc(N3C[C@@H]4C[C@]4(C(=O)O)C3)n2)c1 1772613967 NJEXQFOJQPRVOQ-BNHRFMORSA-N 525.649 4.612 0 1 KJAF C[C@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772633709 SGUXWMRNTMGMMJ-CQSZACIVSA-N 528.371 4.743 0 1 KJAF COc1cccc(N2CCN(C(=O)c3ccc4cc(Oc5ccc(C(F)(F)F)cn5)ccc4n3)CC2=O)c1 1772639246 UMBHUIWMPXJMPB-UHFFFAOYSA-N 522.483 4.939 0 1 KJAF CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2)n(-c2ccccc2)n1 1857535838 CUPUATMLWQBSLJ-UHFFFAOYSA-N 505.626 4.986 0 1 KJAF CCCCNC(=O)c1ccc(N=c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)nc3c(CCC)nn(C)c23)cc1 1857566989 RCVWTCLQXVHHBF-UHFFFAOYSA-N 532.645 4.704 0 1 KJAF 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CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(OC)c(OC)c2OC)ccc1OC 4053394 PZTLCVBDYHOWTQ-XNMGPUDCSA-N 534.609 4.570 0 1 KJAF CCOc1ccccc1C1=NO[C@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204512 NUHDAGBEIHJGAT-XTEPFMGCSA-N 564.635 4.579 0 1 KJAF COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC 27621608 PVADTBGUAWNBMH-PUHABZHSSA-N 639.771 4.955 0 1 KJAF COc1ccc(Br)cc1C(O)(c1cc(Br)ccc1OC)[C@@H]1CC2CCN1CC2 29489372 HAWSNVHPLDPADD-NRFANRHFSA-N 511.254 4.949 0 1 KJAF CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)[C@H](Cc2n[nH]c3ccccc23)C1=O)c1ccccc1 35953403 BVRSDJIBEHHQHM-RUZDIDTESA-N 507.594 4.510 0 1 KJAF O=C1CCNC(=O)CCc2cc(Br)c(cc2Br)Oc2cc(cc(Br)c2O)CCN1 43524451 DECFUXKCDWUXBU-UHFFFAOYSA-N 591.094 4.583 0 1 KJAF COc1ccc(CN2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1 49605169 NTCGVIZEMJKEOH-UHFFFAOYSA-N 565.114 4.937 0 1 KJAF O=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1 49694822 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C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 95821411 RKARMTSJUQLXGR-XMERXJNXSA-N 625.735 4.849 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O 95837542 SPNWIHHPPMUGLU-NKQBKRSGSA-N 585.532 4.922 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2 95854896 CQBKMVFNFUTWMH-QJMRKGMQSA-N 551.515 4.875 0 1 KJAF Cc1cc(N[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-n1cc(C(F)(F)F)cn1 96170480 HWVPKJAIAFMSII-NRFANRHFSA-N 503.525 4.998 0 1 KJAF Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc([123I])cc1 101694562 AJFFBPZYXRNAIC-JNYMONNXSA-N 553.221 4.736 0 1 KJAF COC(=O)C[C@H]1C(C)(C)[C@]2(Cl)O[C@@]34C[C@H]2C(=O)[C@]1(C)[C@@H]3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1 103303604 FVXYCYOANPHZHB-VLLBSJHGSA-N 502.991 4.739 0 1 KJAF CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 104365512 BMVNZHUDOOWPKL-VEEOACQBSA-N 603.163 4.798 0 1 KJAF CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CCSC 104383358 YGFUNMRSWQNZPD-FFRYOYRVSA-N 579.207 4.590 0 1 KJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)C2)cc1 104600524 NLTCEWXBCLTVID-YOGXEWEVSA-N 605.776 4.691 0 1 KJAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3cccc(Oc4ccccc4)c3)C2)c1 104628170 SUEYLXLYGGJXOQ-XAZDILKDSA-N 544.648 4.707 0 1 KJAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 104640640 JRHYTFOOOZUNTP-OPCYSEMBSA-N 580.600 4.727 0 1 KJAF CCN(CC)CCCNc1nc(N2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)nc2cc(OC)c(OC)cc12 105130139 PMSCQZJECCEAAS-NRFANRHFSA-N 585.547 4.562 0 1 KJAF CCOCCN(CCOCC)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cc(OC)c(OC)c(OC)c1 105171156 KWHZOGMLKKNHNV-UHFFFAOYSA-N 587.117 4.993 0 1 KJAF CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 115455210 TZNKIGIHGJZECV-UHFFFAOYSA-N 504.031 4.774 0 1 KJAF 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546.668 4.691 0 1 KJAF CCC(CC)Nc1cc(C(=O)NC2C[C@H]3CC[C@H](C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O 103029562 ZPHZCQXCXSOAHR-DHIUTWEWSA-N 517.674 4.612 0 1 KJAF NC(=O)c1c(F)ccc(O[C@@H](CO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F 103232902 KFGRVIZTDZWTEP-LBPRGKRZSA-N 507.209 4.612 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)NCc3ccccc3)ccc1O2 104457316 IRBZYYKAXSYXCU-CDZUIXILSA-N 611.739 4.908 0 1 KJAF O=C(NCC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1Br)OCc1ccccc1 104505729 LVUPHZZYBIBWQG-XTEPFMGCSA-N 608.533 4.611 0 1 KJAF CCCCO[C@H]1C[C@H](C(=O)NCc2cccc(OC)c2OC)N(C(=O)Cc2ccccc2OCc2ccccc2)C1 104546144 OBDUUHXDDUWEFR-WUFINQPMSA-N 560.691 4.928 0 1 KJAF COc1cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105154928 MYHLVRKJEQILIJ-UHFFFAOYSA-N 570.694 4.636 0 1 KJAF CCc1cc2c(cc1F)c(C(N)=O)c(-c1cnc(NS(=O)(=O)C(C)(C)C)nc1)n2C1CCCCC1 114137985 CLMGNGSZJOTJQT-UHFFFAOYSA-N 501.628 4.944 0 1 KJAF 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CC(=O)OC[C@H]1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@]5(CC[C@@H]6C(=C5C)C[C@H]5[C@H]6CC=C6C[C@@H](O)CC[C@@]65C)[C@H](C)[C@@H]43)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 169362655 KLSXLLZWCIRXCP-LRRNBSDXSA-N 822.997 4.762 0 1 KJAF COc1cnc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1 222933297 WTVQQXGHNYQSSQ-UHFFFAOYSA-N 593.654 4.718 0 1 KJAF Cc1cc(=O)c(O)cc2c1C[C@@H]1C[C@@H](O)[C@]3(C)Oc4cc(O)c(=O)cc(C)c4C[C@H]3CC(C)(C)/C=C/C[C@@]1(C)O2 238751112 BWTQHPFSWXJOGP-ZFFRTPTDSA-N 548.676 4.882 0 1 KJAF O=C(Nc1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F 261174852 UPUXTDJKRZOOBC-WGSAOQKQSA-N 571.556 4.547 0 1 KJAF O=C(/C=C/c1ccccc1)O[C@@H](c1ccccc1)[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1OC(=O)/C=C/c1ccccc1 299820748 DQJWUTFOIIPQBE-ZMPLCXEMSA-N 510.542 4.692 0 1 KJAF O=C(Cc1ccc(F)cc1)Nc1cc([C@H]2CN(C(=O)C[C@@H](O)Cc3ccc(Cl)cc3)C[C@@H]2CO)ccc1Cl 299834484 LMARVLAZWJAMGJ-IEZKXTBUSA-N 559.465 4.842 0 1 KJAF COc1cc(Cl)c(C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1OC 299886267 WWXMOJYUDJMQGR-SQHAQQRYSA-N 566.098 4.800 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc([C@]45CCC[C@@H]4[C@H]4CC[C@H]5C4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586892628 VJZVHIILDZPMIO-UYFABCDISA-N 517.655 4.629 0 1 KJAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1 586933038 JALUHEIRBJGSGI-UHFFFAOYSA-N 503.367 4.614 0 1 KJAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2ccc(I)cc2[nH]1 586934515 ASWQZQHMZHELQE-MRXNPFEDSA-N 515.442 4.557 0 1 KJAF O=S(=O)(NCCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1cc(Br)ccc1Br 586942110 AZXYRKLULRJUKX-UHFFFAOYSA-N 543.159 4.508 0 1 KJAF COC(=O)c1cc(Cl)c2nc(-c3cc4cccc(NS(=O)(=O)c5ccc(OC)cc5)c4[nH]3)[nH]c2c1 586953411 NRWHQDNMNFKXKY-UHFFFAOYSA-N 510.959 4.961 0 1 KJAF O=C(CCc1nc2cc(Br)c(Br)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024168 OZPUMOHWIMDLLY-UHFFFAOYSA-N 508.199 4.573 0 1 KJAF C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CC[C@@]5(Oc6cc(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)cc7c6C(=O)[C@H]5[C@@H](c5ccc(O)cc5)O7)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1 587318733 LBWBBESYDOGKLV-KQTLQDFGSA-N 907.107 4.874 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)Cn3c(=O)c4c(ncn4Cc4ccccc4)n(Cc4ccccc4)c3=O)c(=O)c3ccccc23)c(O)c1 587667519 NHEBBSBUCAWPKK-UHFFFAOYSA-N 681.753 4.725 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(C(=O)NCCNC(=O)OCc3ccccc3)c2)N1 587754787 LCDWGDAFVHSZHB-GKVSMKOHSA-N 540.433 4.868 0 1 KJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c(Br)ccnc3[nH]2)cc1 587953853 VEBWUIDROONFPU-PMACEKPBSA-N 538.354 4.546 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCc1cccc(F)c1 607739205 SDBMNTPOKUOQLK-AVVYGPFLSA-N 552.650 4.667 0 1 KJAF biogenic CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CCc1ccc(C)cc1)C1CCCC1 961786141 NYSYJGQAPJDICS-IGVZRYHESA-N 567.730 4.705 0 1 KJAF CC(C)[C@]1([C@@H]2CCCCC2=O)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962937339 QZNVENVMISNABH-WQWMYBQISA-N 554.039 4.909 0 1 KJAF CCn1c(SC[C@]2(C)NCC3(CCOCC3)c3ccc(OC)c(OC)c32)nc2sc(C)c(C)c2c1=O 963195707 VGBPUEVYWBQVFW-SANMLTNESA-N 529.728 4.771 0 1 KJAF COc1cccc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1 963684511 DXVGIKBNHGSUBF-LYVYPOQBSA-N 557.046 4.673 0 1 KJAF O=C(CCCCCCCCCCOc1ccccc1)OC[C@H]1COCCOCCOCCOCCOCCO1 1772574716 OJTKCXRSJUAJLP-GDLZYMKVSA-N 554.721 4.601 0 1 KJAF O=C(NC1CCOCC1)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772636689 UITCTAFFBXSCPU-UHFFFAOYSA-N 519.964 4.888 0 1 KJAF Cc1ccc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1 1857585931 MKHUGLYTGSIIHJ-AREMUKBSSA-N 510.981 4.875 0 1 KJAF COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4cccc(C(=O)Nc5ccccc5N)c4)c32)cc1 1857599036 BGNOVJQPWRNGNO-UHFFFAOYSA-N 528.634 4.893 0 1 KJAF O=C(c1cc(Cc2nnc(O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(Br)cc2)CC1 1857638578 KWOPITOCSPLSIA-UHFFFAOYSA-N 539.380 4.929 0 1 KJAF CC(C)CCN1c2nc(Nc3cc(Br)c(O)c(Br)c3)ncc2N(C)C(=O)[C@@H]1C 1911570791 VYRWYECIMOPPGV-NSHDSACASA-N 513.234 4.668 0 1 KJAF CCC(CC)c1cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CC(C)(C)CC(=O)O)nc(-c2ccncc2)n1 2356311251 YMRJTVKRSJDMQT-RJGXRXQPSA-N 507.679 4.627 0 1 KJAF COc1cc([C@@H]2Oc3c(ccc4c3C[C@@H](CCO)c3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)ccc1O 2356369080 PUKLNQOZIJILGY-WOUMGYECSA-N 506.551 4.585 0 1 KJAF C=CC=C[C@H](C)[C@H](OC(=N)O)[C@H](C)[C@H](O)[C@H](C)CC(C)=C[C@H](C)[C@H](O)[C@H](C)C=C[C@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H]1C 2356515091 AADVCYNFEREWOS-XMWRJBELSA-N 593.802 4.711 0 1 KJAF CC1(C)CC[C@]2(CC(=O)O)CC[C@@H]3C(=CC[C@@H]4[C@H]3CC[C@H]3C(C)(C)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@@H]2C1 2356713334 FVLLXLZYJISQRD-UCUKCOIISA-N 604.825 4.668 0 1 KJAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@H]2CCCCC[C@@H](CCO)C2)OC(C)=O)c(C2=C[C](N)NC=C2)cc1O 2356822726 STOMWGLIWWFTBB-OLAVNICZSA-N 557.708 4.504 0 1 KJAF CC[C@H](CC[C@@H](CC(=O)CCc1cc(OC)c(O)cc1CNC)OC(C)=O)Cc1c[nH]cc1CCC1=CCNC(N)=C1 2356834023 KLFTUYANXWGDNU-DJUQAAIZSA-N 580.770 4.583 0 1 KJAF CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1cn([C@@H](CCC(=O)OC(C)(C)C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 17307051 PJPZHTXJTMPUJN-SFLYRZDNSA-N 608.781 4.632 0 3 KJAF COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C(C)C)O[C@@H]2C1CC1 201485625 DXBKOPPQAXFCAS-IYAVOVPUSA-N 544.758 4.568 0 3 KJAF COC(=O)c1cccc(N2C(=O)C[C@](Sc3ccc(OC)cc3)(C(=O)N(C)C)[C@H]2c2ccc(OC)cc2)c1 206024827 YJNIPEYHFZCZKU-GGXMVOPNSA-N 534.634 4.588 0 3 KJAF COc1cc2ccc(C(=O)NCCCNC(=O)c3ccc4cc(OC)c(OC)cc4c3)cc2cc1OC 1647694 NRGIHWUBMXHLNA-UHFFFAOYSA-N 502.567 4.577 0 1 KJAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1OC 4042362 UTKKROMHRGIGHJ-XCZPVHLTSA-N 546.668 4.513 0 1 KJAF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1Br 4076049 OQHRTQMKGTXVLO-XNMGPUDCSA-N 568.468 4.949 0 1 KJAF CC(C)(C)c1ccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)CCNC(=O)OCc3ccccc3)C2)cc1 4297211 NDBQXURNAOTYLF-MFMCTBQISA-N 586.733 4.685 0 1 KJAF O=C(O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(-c2ccccc2)n1)c1ccc2c(c1)OCO2 13976909 XHPZRPHYLGZLTO-QFIPXVFZSA-N 526.593 4.777 0 1 KJAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1 24719581 XWYIBXKLXLXYMK-SZAHLOSFSA-N 720.893 4.733 0 1 KJAF in-vitro CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2cccc(Cl)c2Cl)cc1OC 26013004 FWFXBFITZYBLJC-UHFFFAOYSA-N 502.826 4.745 0 1 KJAF CCCCNC(=O)O[C@H]1C(=O)N(CCN(C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(OC)cc1 27758947 LAXSKPYCEFUFDC-PKTZIBPZSA-N 506.068 4.985 0 1 KJAF Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2c1 28702764 DYHVAHJSHIYCLL-UHFFFAOYSA-N 516.671 4.735 0 1 KJAF Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)nnc2C(F)(F)F)c2ccccc12 43532024 JTJOAXDDSQGGLM-UHFFFAOYSA-N 555.991 4.779 0 1 KJAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(CCc1cccc(S(=O)(=O)c3ccccc3)c1)CC2 49757091 WQXNHIBCPPQZRH-PMERELPUSA-N 579.807 4.994 0 1 KJAF CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl 73142346 HGSNUBHWAMMKIR-JOCHJYFZSA-N 595.079 4.910 0 1 KJAF in-vitro CCCCCCOc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)co2)cc1 82069721 UTBLFSHTVRBFBK-VWLOTQADSA-N 532.641 4.629 0 1 KJAF CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@H]5C6=C(CC=C6[C@H]6COC[C@H]7CC8(CCCC8)C[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O 85511125 MSKWSFRHFLUSJK-RAXCEGMGSA-N 732.823 4.543 0 1 KJAF biogenic,in-vitro CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@H](OC(C)=O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1 85742384 CVBQXRRJAJMJSI-PDWKMLQUSA-N 824.744 4.837 0 1 KJAF in-man COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncn1)Cc1cc(F)ccc1F)CCc1cc2c(cc1-3)OCO2 95596467 JRJSLCZFIAOCRC-UHFFFAOYSA-N 586.619 4.539 0 1 KJAF COc1cccc(CN(C)C[C@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1 95678850 JYPGTBVWUBFVKL-DDFCPOBKSA-N 502.655 4.852 0 1 KJAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)ccc2OC[C@@H](C)NC[C@@H]1C 95686976 PRLYBHNHCKCFIJ-GTNJKRJXSA-N 517.626 4.825 0 1 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1 95701302 GEHBWZFXDBMFCQ-CPXBNSDLSA-N 505.659 4.511 0 1 KJAF C[C@H]1CCCCO[C@@H](CN(C)C(=O)CCCN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O1 95772155 GUDRVYMVDJFNLW-FYZNHFMZSA-N 683.847 4.655 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O 95809834 HPLDKQANEPIPPF-KECSPFHLSA-N 636.753 4.521 0 1 KJAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95810059 WGPDZXQQAGGFCY-NPKFRGRUSA-N 677.803 4.785 0 1 KJAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 95833752 ZJPDLPROXICBGI-SXDGJLEOSA-N 557.757 4.528 0 1 KJAF Cc1cc(C(=O)Nc2cccc3c2O[C@H](CN(C)Cc2ccc(-c4ccccc4)cc2)[C@@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95834979 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96300134 MDCYJVVGVNHLCF-GBOHRWLTSA-N 642.565 4.710 0 1 KJAF COc1ccc(OC)c(COc2cc(NC(=O)c3ccc(I)cc3)ccc2NS(C)(=O)=O)c1 96907112 UZYGIQDDFAEAQN-UHFFFAOYSA-N 582.416 4.511 0 1 KJAF COc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1 96939409 ZOHGEFNUHNMQEE-UHFFFAOYSA-N 770.812 4.601 0 1 KJAF C[C@]1([C@H](O)c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1 103239656 BOAOAHFCFGGWPW-PQHLKRTFSA-N 529.568 4.939 0 1 KJAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccccc1F)C(=O)COc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 104459962 CNQAXPPWZQQMEX-NSJVFKKDSA-N 631.745 4.681 0 1 KJAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)CN(C)C(=O)c1ccccc1 104592752 FCWWPERAQIWXBX-VMPREFPWSA-N 565.755 4.565 0 1 KJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCC(=O)NCC2CCCCC2)cs1 104946435 QQPCQRNJRHMVHO-UHFFFAOYSA-N 535.670 4.626 0 1 KJAF COc1ccc(CCCC(=O)N2CCN(c3nc(NCc4ccc(OC)c(OC)c4)c4cc(OC)c(OC)cc4n3)CC2)cc1 105114954 NEZSBAQDPXKYGB-UHFFFAOYSA-N 615.731 4.956 0 1 KJAF COc1ccc(CCCC(=O)N2CCN(c3nc(NCc4ccccc4)c4cc(OC)c(OC)cc4n3)CC2)cc1 105115492 AFVRIXAQFHDEON-UHFFFAOYSA-N 555.679 4.939 0 1 KJAF CCCCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OC)[C@H]1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1 169717210 MRKJBLGMFIAYPA-XDFJSJKPSA-N 633.790 4.994 0 1 KJAF Cc1ccc(NC(=O)c2cc(CN(C)CCN(C)C)c(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1 199368531 YSTQIVKZEYNVNQ-UHFFFAOYSA-N 600.768 4.611 0 1 KJAF CC(C)C[C@H](Nc1ccc(C(=O)NCCC(=O)O)cn1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1 200439240 DROAORWMIULFBS-FQEVSTJZSA-N 501.509 4.961 0 1 KJAF Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1 221948212 ZDGMFWPHMCSWIN-UHFFFAOYSA-N 534.567 4.901 0 1 KJAF CSc1ncccc1C(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCCN(C)c1ccccc1 299877811 HXPGEFFWFLPIBV-RSXGOPAZSA-N 524.731 4.626 0 1 KJAF CCCS(=O)(=O)N(C)CCOc1ccc2c(c1)[C@H](Cc1cccc(Cl)c1)[C@@H](NC(=O)OCC)CC2 473145379 SEMIYAVYWMYDNZ-DQEYMECFSA-N 523.095 4.778 0 1 KJAF COc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947701 BEAYLFGAOHQBDE-UHFFFAOYSA-N 530.400 4.963 0 1 KJAF O=C1c2ccc(O)cc2O[C@](CSc2nnnn2-c2ccccc2)(c2ccc[nH]2)[C@@H]1c1ccc(F)cc1 587369769 OPEYKEUPVCCAOV-SHQCIBLASA-N 513.554 4.882 0 1 KJAF C[C@@]12CC[C@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536977 ZTJXMPXQSJUQAO-HJFKVNRDSA-N 636.782 4.510 0 1 KJAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F 587556921 PLNLGZFLBMGMNJ-YWEHKCAJSA-N 618.490 4.795 0 1 KJAF CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@H](O)[C@]2(c3ccccc3C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)O1 587613067 XJVIEJRNIJZKRQ-URWUQRPLSA-N 596.632 4.602 0 1 KJAF C[C@]1([C@H](O)[C@H](c2ccccc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613989 ZVYHDDQQFYMCRF-WTBNQNSQSA-N 536.536 4.675 0 1 KJAF COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCN(C)CC1 653707423 ODNMSCZTRWQCLL-UHFFFAOYSA-N 526.641 4.651 0 1 KJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1cc(Cl)cc(Cl)c1)c1ccnc(C)c1 962041815 FJWVQLIOWDCVAP-NGCAANIMSA-N 617.533 4.680 0 1 KJAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 962048882 ZDZSLUVYZAOYAJ-QEMZJVQQSA-N 636.454 4.716 0 1 KJAF O=C([C@H]1Cc2ccccc2[C@@](CCC2OCCCO2)(c2ccccc2I)N1)C(F)(F)F 962767549 PNZJZHXWDWHYJR-KNQAVFIVSA-N 545.339 4.724 0 1 KJAF CCC1([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)SCCS1 962933119 HHANZLNCICKEPO-OEVHLYDDSA-N 548.082 4.926 0 1 KJAF C[C@H](NC(=O)CCC(=O)O)[C@]1(c2ccc(Br)cc2)c2ccsc2CCN1Cc1cccnc1 962997172 KJGLINKJOVMADZ-GKVSMKOHSA-N 528.472 4.577 0 1 KJAF CCOC(=O)COC1=C(c2ccc(OC)cc2)Oc2ccccc2[C@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963133566 BOUNIYOIFXLHOW-JPZYQRIQSA-N 608.669 4.983 0 1 KJAF COc1ccc2c(c1OC)[C@H](c1ccc(OCC(=O)O)c(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963776251 MKNSUBOIIOTWPH-SANMLTNESA-N 548.979 4.659 0 1 KJAF C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1 1772586402 WPLVZYMARBKPMU-UHFFFAOYSA-N 681.746 4.979 0 1 KJAF Cc1ccc(C2=C(NC(=O)c3cn(C)nn3)C(=O)N[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1 1772587454 RSORSLNDKSYETN-RUZDIDTESA-N 581.517 4.964 0 1 KJAF CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)c(OC(F)(F)F)c4)CC3)n2)c1 1772616082 RJHQLPIGCOGNFF-UHFFFAOYSA-N 522.915 4.575 0 1 KJAF Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCOC(=O)C(C)(C)C)cc3)n(C)c2c1 1857592604 MJFDECOSSIGTSN-GOSISDBHSA-N 577.099 4.537 0 1 KJAF CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(Br)c2)CC1 1857633794 AZQCSMUIKUPNQB-OAHLLOKOSA-N 577.467 4.891 0 1 KJAF CC1=C(CC(=O)NCCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 1857761684 BEMLJBASQWGZER-LCIACZSVSA-N 582.719 4.904 0 1 KJAF O=c1cc(-c2ccc(OCCOCCOCCn3cc(CNc4ccccc4)nn3)cc2)oc2ccc(F)cc12 1857774753 BPKOAXNBYAIFQS-UHFFFAOYSA-N 544.583 4.915 0 1 KJAF CNCC1=C[C@@H]2CCCC[C@@H]2[C@@H](CC(=O)C[C@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)c2cc(OC)c(O)cc21 2356356135 JINIQYMVSAHXPB-QCVYLVASSA-N 595.733 4.898 0 1 KJAF C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@@]12O 2356531984 DIWIHIOEFFEDHN-FFSRZFANSA-N 698.902 4.966 0 1 KJAF CC(=O)O[C@@H]1C(C)=C[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2356571954 LCHGAQCFENCJPB-ZAJKWXNWSA-N 642.742 4.504 0 1 KJAF COc1cc(CC[C@@H](C[C@@H](OC(C)=O)C2CCCCCCC2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O 2356826289 HWTQIKUVMHQSRP-RPLLCQBOSA-N 514.663 4.734 0 1 KJAF CCCCNC(=O)[C@H](C)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C 66157357 CKXPTSJEYUTIDN-VVFBEHOQSA-N 640.225 4.899 0 3 KJAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)CC1CCCCC1 72134198 PCQUQGVRNGKKJE-NOMHHCBYSA-N 578.175 4.873 0 3 KJAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 789479 ODEGRDHTTHLWBC-AREMUKBSSA-N 532.685 4.797 0 1 KJAF COc1cc(Cl)c(C(=O)N2C[C@@H](OCC3CCCCC3)C[C@@H]2C(=O)NCc2ccccc2F)cc1OC 790557 DJIZHDONDCSWRM-GBXCKJPGSA-N 533.040 4.993 0 1 KJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc(OC)c(OC)cc2Br)cc1OC 4053627 BPUVDRRGRYXMFB-AHKZPQOWSA-N 569.452 4.934 0 1 KJAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)CNCc3cccc(F)c3)c2=O)c1 13553304 BNVVTOQKKGNWTP-GOSISDBHSA-N 523.555 4.810 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)c(Cl)c2n(CCC)c1=O 13678742 CEBZSDJFTQSKNB-UHFFFAOYSA-N 512.969 4.788 0 1 KJAF COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(N)c1 14950631 TXUBVGAAKIESEX-UHFFFAOYSA-N 556.566 4.755 0 1 KJAF CN(C[C@H](CCN1CCC2(CC1)C[S@@](=O)c1ccccc12)c1ccsc1)S(=O)(=O)c1ccccc1 26650630 LMEAYDYZNSAFOP-RIPCNWKXSA-N 528.765 4.698 0 1 KJAF O=C(Cc1cc[n+]([O-])cc1)N1CCC([C@H]2c3ncccc3CCc3cc(Cl)cc(Br)c32)CC1 27300157 PPXJVZJWVHFFJW-RUZDIDTESA-N 526.862 4.843 0 1 KJAF CCCC[C@@H](C(=O)O)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(Cl)cc1 28342961 IPMSVNRTKLHFEG-ROUUACIJSA-N 526.758 4.724 0 1 KJAF CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(C)C)C[P@](=O)(O)Cc1ccc(Cc2ccccc2)cc1 28760113 JAJRKQPDHKTRGI-LMSSTIIKSA-N 550.636 4.889 0 1 KJAF CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2Cl)CC1 36184878 LNLUHHXYUKPHKY-UHFFFAOYSA-N 544.102 4.570 0 1 KJAF CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](c2cnc3ccccc3c2N2CCCCC2)NC1=O 38377710 JPJYOPNEGMWFJL-RVNUKJHSSA-N 674.887 4.722 0 1 KJAF Cc1ccccc1-c1cnc(N(C)CC(C)C)nc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O 38405269 QWYIHLODVGFLLG-DEOSSOPVSA-N 505.619 4.712 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1O)OCO3)C[C@H](C)[C@@](C)(O)[C@H]2OC(=O)c1ccccc1 45290173 VJGNXZQPNWMFAQ-MCDTYSSMSA-N 522.550 4.655 0 1 KJAF biogenic CC(C)(c1cc(-c2cccc(C[C@H](CO)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O 49680279 HKASZTPKFUJMFS-XMMPIXPASA-N 537.703 4.904 0 1 KJAF COC(=O)c1ccc(COC[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C(=O)OC)cc2)OCc2ccccc2)cc1 49739221 KCVGKHMVTMBGSD-MGXDLYCJSA-N 658.744 4.886 0 1 KJAF CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)C(=O)NCc1ccccc1 49833290 TYPOKKLSGWHVAV-KXBYEHNVSA-N 731.891 4.536 0 1 KJAF c1cc2[nH]c(CCc3nc4ccc(C5=N[C@@H]6CCCC[C@H]6N5)cc4[nH]3)nc2cc1C1=N[C@H]2CCCC[C@@H]2N1 58576664 RDSSQPCIISVJNG-URSFVKLHSA-N 506.658 4.546 0 1 KJAF O=C(NCc1ccc(Cl)cc1)c1ccc(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 72110484 ZKQLNPCDRWEWRW-LADGPHEKSA-N 647.153 4.627 0 1 KJAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5c4CCCC5)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 72139551 KFTVCIVDFSKMHT-UDKTZTBJSA-N 650.798 4.759 0 1 KJAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)[C@@H]2CCCC[C@H]2N3)cc1 82205656 UHZWPHHFHRCZAE-CLJLJLNGSA-N 509.610 4.691 0 1 KJAF 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C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cccc(C(F)(F)F)c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912141 UNHPHWNYGPMJOP-JAFRVEQESA-N 604.666 4.979 0 1 KJAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(S(=O)(=O)C(F)(F)F)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914267 UWVLSJJCQHZCAA-XCSZQDQNSA-N 700.817 4.761 0 1 KJAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)nc2c1 586935333 FCLIQQBCXCUVRZ-KRWDZBQOSA-N 514.829 4.831 0 1 KJAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cccc(OCc5ccccc5)c4[nH]3)cccc12 586937930 SVETZFOCSKZIMN-RUZDIDTESA-N 585.734 4.644 0 1 KJAF COC(=O)c1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2c(F)c1Nc1ccccc1 586944359 UAKHBFOXSHTBHA-UHFFFAOYSA-N 600.072 4.843 0 1 KJAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cc1 586948469 JDBMNJFYSLFXDJ-UHFFFAOYSA-N 533.509 4.768 0 1 KJAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(Cl)c(Cl)nc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587176858 HAWULIZYWFWIIK-AOOOYVTPSA-N 534.398 4.629 0 1 KJAF Cc1cc(Br)cc2nc([C@H](N)Cc3cc(I)c(O)c(I)c3)[nH]c12 587180387 IKTCPZRLCUPCSS-GFCCVEGCSA-N 598.020 4.791 0 1 KJAF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(F)c(F)c(F)c2[nH]1)OCc1ccccc1 587223121 MEHAUHOTUFFHIG-KAYWLYCHSA-N 629.639 4.862 0 1 KJAF Cc1nc(O)c(I)cc1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339992 TUSSYUYUFUBPCU-DENIHFKCSA-N 505.283 4.819 0 1 KJAF COc1cc2c3c(c1)O[C@@H](C[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@H](N(C)C)[C@H]1O)[C@@H](C2)C3=O 587426869 BUPUYMCDAYDFGZ-OPUAYPMYSA-N 988.178 4.639 0 1 KJAF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(C1CCN(CCc4c(C)nc5ccccn5c4=O)CC1)[C@@H](C2)C3=O 587429114 SORLYUHIDPYTTN-VCTRWQRLSA-N 553.634 4.748 0 1 KJAF 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114820849 FWOWVRMQIDGFHG-QGZVFWFLSA-N 505.402 4.748 0 1 KJAF COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cccc(NS(=O)(=O)CCC(F)(F)F)c2F)n1 148695259 QZUSVJNVRNSDHR-HNNXBMFYSA-N 587.600 4.578 0 1 KJAF CC1=C(CC(=O)OCCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 150591909 XDTRKUDVFPXNOV-DBPDNMMBSA-N 638.695 4.747 0 1 KJAF Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2[C@H](c4cccs4)[C@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@H]4N2[C@H]3c2cccs2)cc1 169301120 SOEGIFSLPAGFKR-ZEABQCPUSA-N 594.718 4.871 0 1 KJAF CC[C@H]1OC(=O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC)[C@@]2(CCCn3cnc(-c4cccnc4)c3)C[C@@H](C)C(=O)[C@@H](C)[C@@H]3N(C2)C(=O)O[C@@]31C 169364927 UCIFBTVVKUPPCC-YPCAHWBBSA-N 824.029 4.929 0 1 KJAF C[C@@H](C[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)C(F)(F)F 205760593 PNAKCIOOKPJNCG-HMVOWMFESA-N 574.497 4.706 0 1 KJAF CC(C)(C)[C@@H]1COC(=O)[C@H](Cc2ccc(F)cc2)CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 254018015 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COc1cc(Cl)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccccc2F)cc1OC 790169 SNSRSAJZSWMCDW-OFVILXPXSA-N 541.019 4.655 0 1 KJAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cc(OC)c(OC)cc1Cl 790570 DRIUOGPYPTWTIQ-QPPBQGQZSA-N 545.076 4.862 0 1 KJAF C[C@]1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(C)(=O)=O)n21 1493817 UODMRUIEPLWYGA-FQEVSTJZSA-N 529.243 4.992 0 1 KJAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@H]1C(=O)NC[C@H](O)c1ccccc1 4204489 URRWHINXGFZUOS-IDNYDCHQSA-N 569.452 4.807 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2[C@@H]1OC(=O)N2CCCC(C)(C)n1cnc2ncccc21 9575111 SRPIWKYGOMTLNI-BCQWNIQCSA-N 800.007 4.760 0 1 KJAF O=C(CNC(=O)c1ccccc1)O[C@@H](Cc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13831746 OGYCLHBKUSCOLC-NRFANRHFSA-N 504.892 4.882 0 1 KJAF CC(C)C[C@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 16032772 XMQORUHRMPQKOC-QDPGVEIFSA-N 507.034 4.630 0 1 KJAF biogenic 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COCCCN(C(=O)Nc1cccc(SC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 104389707 WPFFKRJIRWILHJ-SANMLTNESA-N 570.756 4.643 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N(C)C)cc21 104417615 PHZMDMSEPWGJNZ-RPWUZVMVSA-N 563.761 4.648 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCCCC3)ccc1O2 104453293 NNTFPGMWIIEJHO-IGYGKHONSA-N 602.776 4.951 0 1 KJAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 104612552 QEZWAGISBQTGOG-DNCXPJJSSA-N 560.691 4.597 0 1 KJAF CCCCOC(=O)COC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1coc(-c2ccccc2C)n1 104948129 GIMCCGYSOFSGJA-RUZDIDTESA-N 579.650 4.732 0 1 KJAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCN(C)C)cs1 104951493 GFHACUQBFHPLTF-SANMLTNESA-N 631.755 4.620 0 1 KJAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)C1 118801792 PLLMBQKYTKFQCB-UHFFFAOYSA-N 567.657 4.589 0 1 KJAF CCC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(N)=O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC 150611292 UJELYICLFNLWQA-ZILGZVJVSA-N 906.179 4.649 0 1 KJAF CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1 169319897 BSHNYUJPQXDYKJ-NHONLLSNSA-N 884.132 4.755 0 1 KJAF O=C1O[C@@H](c2ccccc2)CNC(=O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)C/C=C/C[C@H]1Cc1ccc(F)cc1 169333567 PNELVWKIINCXOE-OGVITDBZSA-N 572.677 4.763 0 1 KJAF CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OCc3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C 169372742 IBQAEXSMJPQHOT-ZEBBUYRISA-N 853.962 4.750 0 1 KJAF Cn1cc2cc(-c3n[nH]c4ccc(C(=O)N[C@H]5C[C@@H]6C[C@H]5N(Cc5c(F)cccc5F)C6)cc34)ccc2n1 205038152 OPFVKXUTFNNWJC-NDHZUNLQSA-N 512.564 4.788 0 1 KJAF COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cn(C)c(=O)cc2C)C3=O)c(OC)n1 216222418 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CCOc1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)cc(Br)c1OCC(=O)N(C)C 963117227 CVKHMBIOXQDSFR-HXUWFJFHSA-N 502.236 4.857 0 1 KJAF COc1ccc([C@]2(c3ccccc3OC(C)=O)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)cc1OC 963193071 RJZGRMIWVZNWRL-WJOKGBTCSA-N 533.621 4.590 0 1 KJAF CC(=O)c1ccc(-n2nnc([C@]3(c4ccc(Cl)cc4Cl)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)c2C)cc1 963465313 BNQHSNIZHCQMSG-RBJSKKJNSA-N 551.430 4.990 0 1 KJAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc(C(=O)N(C)C)c4)cc3s1)CCNC2 1857580516 WATSUALSKJEOGJ-UHFFFAOYSA-N 563.749 4.604 0 1 KJAF COc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(OC)cc31)c1cccc(O)c1C2=O 2356422469 MVLNIIUPKRMFNV-DNQXCXABSA-N 510.498 4.579 0 1 KJAF CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)C(=CC[C@@H]6[C@@H]5C[C@@H](OC(C)=O)[C@]5(C)[C@H](C(C)=O)CC[C@@]65O)C4)C[C@@H]3OC)C[C@@H]2OC)O[C@H](C)[C@@H]1O 2356506417 BWKUNOGCSGHSMJ-RQTVUJFSSA-N 823.030 4.777 0 1 KJAF 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COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCc2ccccc2Br)c1 768517 RBUPQIDEOZWXEP-WIOPSUGQSA-N 553.453 4.583 0 1 KJAF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2cc(Br)ccc2OC)cc1OC 770204 MYWGEPFZPGRTGT-XCZPVHLTSA-N 582.495 4.992 0 1 KJAF CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 789762 NFVUVUAFFQWKHP-NVQXNPDNSA-N 566.743 4.794 0 1 KJAF CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 4297333 DGIGHKIXSCQFKV-ACHIHNKUSA-N 598.788 4.885 0 1 KJAF COc1ccc(CN(C(=O)COc2ccccc2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)NC[C@@H]4CCCO4)cc32)cc1 4328088 INEJBDVYLVNTRX-CQTOTRCISA-N 641.765 4.917 0 1 KJAF COc1ccc(-c2cccc(NC(=O)NCc3cccnc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1 26175210 DQXKSLHFXHKCEX-RUZDIDTESA-N 560.632 4.573 0 1 KJAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](CO)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 26721190 NFRLOVHUTPWZIU-PMUGGPHNSA-N 647.813 4.770 0 1 KJAF 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COc1ccccc1Cn1c(CCc2ccccc2)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N 36349187 GAFYPHCQRHOZET-HHHXNRCGSA-N 536.680 4.739 0 1 KJAF C[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Br)nc2ncnn12)C(F)(F)F 43543996 VFFSFDFJZAYCBT-JTQLQIEISA-N 523.304 4.525 0 1 KJAF C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]2C[C@H](OC(=O)/C(C)=C/C)C[C@H]13 44361673 GOBFDVWAFVUYAI-VVTOUCTJSA-N 518.647 4.615 0 1 KJAF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 45196133 YLYKHSZNTSTWQX-JOCHJYFZSA-N 503.546 4.511 0 1 KJAF Cc1ccn2c(C(=O)N3CCN(c4cccc5c4nc(-c4ccoc4)n5Cc4ccccn4)CC3)c(C)nc2c1 49605441 SFBMWVDHYNXSIG-UHFFFAOYSA-N 531.620 4.967 0 1 KJAF C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 49784717 MPGXVCJGNDJNQR-KWMCUTETSA-N 567.712 4.648 0 1 KJAF COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(O[C@@H]5OC[C@@H]6OC(=O)O[C@@H]65)c(C)c4oc3=O)ccc2OC)c1 72171741 DQHWKYGZXFMDFP-LFERIPGTSA-N 589.553 4.686 0 1 KJAF 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COc1ccc(-c2cc(-c3ccc(-n4nc5c(c4C)N(C)S(=O)(=O)c4ccccc4-5)cc3)nc(N)n2)c(OC)c1OC 103274527 BGSONALUFCYUHU-UHFFFAOYSA-N 584.658 4.718 0 1 KJAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N2 104373371 ZEZHTPMUKYEBBL-MSEJLTFDSA-N 630.789 4.958 0 1 KJAF O=C(NCCC(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCc1ccccc1Br)OCc1ccccc1 104478000 BGPLIGVLTBCQBN-VPUSJEBWSA-N 594.506 4.568 0 1 KJAF C[C@@H]1[C@@H](NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)CCNC(=O)OCc2ccccc2)C[C@H]2C[C@H]1C2(C)C 104495004 CNJQVSYUQJYKSZ-CKIGJHAUSA-N 561.723 4.676 0 1 KJAF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C(F)(F)F)c1 146099516 QBKCKCBRLDNUCY-UHFFFAOYSA-N 570.576 4.577 0 1 KJAF Cc1cc(C)cc(C2=C3N=CC=C3C=[N+]2O[C@@H]2[C@@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c3)O[C@@H](COC(=O)[C@@H](CNC3CCCCC3)C(=O)O)[C@H](O)[C@H]2O)c1 150349583 HXHPOUKGRBRBHM-GSBWZQHVSA-O 820.872 4.551 0 1 KJAF biogenic,in-vitro CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2([C@@H](C)OC(C)=O)COCC=C[C@H]2[C@]2(C)CC[C@H]3[C@@](O)(Cc4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@]3(C)[C@H]12 169360062 QCIQCMIFMQETJM-VGYZHSCISA-N 666.808 4.908 0 1 KJAF CC(=O)O[C@H]1[C@@H]2[C@@](C)(CC[C@@H]3[C@@](O)(c4ccccc4)C(C)=C[C@@H](OC(C)=O)[C@@]32C)[C@H]2C=CCOC[C@]2([C@@H](C)OC(C)=O)[C@H]1OC(C)=O 169360295 QXXCYHRHLNMEQZ-QMHCAKOGSA-N 652.781 4.822 0 1 KJAF CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(F)c3)c2C1=O 205317678 JLINLOWUBSVJDQ-WMPKNSHKSA-N 658.779 4.679 0 1 KJAF COc1ccc([C@H](C(=O)NC2CCN(C[C@@H](O)c3ccnc4ccc(OC)cc34)CC2)N2CCc3ccccc3C2)cc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c4cccc(N5CCCC5=O)c4)[C@H](C)CC[C@@H]3C(=O)N2[C@@H]1c1cccc(N2CCCC2=O)c1 299813061 QQVRXVGZCWKAIS-ORCXNALQSA-N 568.718 4.990 0 1 KJAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(C(F)(F)F)ncc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586909842 FPWXNYUPCQUMKI-VMWMINAKSA-N 637.740 4.882 0 1 KJAF O=S(=O)(NCCc1nc2cc(Cl)cc(Cl)c2[nH]1)c1cc(Br)ccc1Br 586943120 OSLWVXPVZKVERU-UHFFFAOYSA-N 528.053 4.916 0 1 KJAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4c(Cl)[nH]c5ccccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587087026 GSADBDUHDCNRJV-UHFFFAOYSA-N 533.013 4.963 0 1 KJAF O=S(=O)(c1cc(Br)cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1F)N1CCOCC1 587140307 YLHPGOCFNZYIFK-UHFFFAOYSA-N 546.418 4.731 0 1 KJAF CSc1sc(-c2nc3cc4cn[nH]c4cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182205 BSLHUHIZYYFLQP-UHFFFAOYSA-N 518.427 4.676 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cccc(OCCOc4ccc(OCc5ccccc5)cc4)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587306499 FYGBKNRCNUZKKT-IRUCRICNSA-N 764.780 4.674 0 1 KJAF CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3cccc(F)c3c2C)NC(=O)[C@H]2CCCCN2C1=O 587636757 HPYQCIHLHSAQJD-BHUXSXMCSA-N 714.883 4.869 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587664648 GJFHRNTZCUIHPX-LJQANCHMSA-N 514.582 4.570 0 1 KJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCC2OCCO2)(CNC(=O)OC(C)(C)C)N1 587758998 ZQDQDIGCUAAOSI-IQMFZBJNSA-N 501.437 4.776 0 1 KJAF CC(=O)c1ccc2c(c1)[C@](C)(c1c(C)nc3ccccc3c1C(=O)O)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962629490 OMXYYNOQXPRFMF-PZGXJGMVSA-N 518.566 4.954 0 1 KJAF CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c([C@]2(C)NCCc3c(Cl)cc(Cl)cc32)c1 963105236 HWABACNCUIHWBZ-AFMDSPMNSA-N 508.490 4.879 0 1 KJAF CO[C@@H]1C[C@@](O)([C@]2(c3ccccc3C)NCCc3c(Cl)cc(Cl)cc32)[C@@H]([C@H](O)C(=O)c2ccccc2C)O1 963122189 NQJQNJDAKIBPRY-BNWBJFNFSA-N 556.486 4.736 0 1 KJAF O=C(NC[C@@]1(F)CCCNC1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1 1772604830 YHMOIXASLQBPOA-MUUNZHRXSA-N 568.987 4.940 0 1 KJAF O=C(NCc1cnn[nH]1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772633925 CTDWSRVSSUPONL-UHFFFAOYSA-N 551.369 4.681 0 1 KJAF CCN(CC)c1ccc2cc(C(=O)NCCNC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)c3ccc(OC)c(OC)c3)c(=O)oc2c1 1857551583 ZFFRVOFQAFISTK-WGOQTCKBSA-N 659.736 4.769 0 1 KJAF CO[P@@](=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C 1857570018 CKJYNYKEADDAPQ-DIPNUNPCSA-N 516.498 4.782 0 1 KJAF CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc(O)c4c(n3)CCC4)c(F)c2)o1)C(=O)N[C@@H]1CCCC[C@H]1O 1857635614 VKCAUAQYJOYAOZ-PLXFJCCSSA-N 582.698 4.536 0 1 KJAF CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1857758495 MBZZRTJPOGHANP-GDLZYMKVSA-N 813.876 4.674 0 1 KJAF Nc1ccccc1NC(=O)[C@H]1CC[C@H](CNC(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1 1911582742 UCXUHPCRPNEURY-KESTWPANSA-N 527.600 4.822 0 1 KJAF C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C[C@H](CCCO)[C@@H]4[C@]5(C)C[C@H](OCc6ccccc6)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2356352723 ZNEYFUBYDYBFGL-FWDNMBCUSA-N 785.028 4.836 0 1 KJAF CC1=C[C@@H]2C(=O)[C@@]3(C=C(C)[C@@H](O)[C@@]3(O)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C[C@H]1[C@@H]2[C@]1(C)COC(=O)c1ccccc1 2356437036 FDRULIWGIFRNOO-SAPHMAHNSA-N 556.655 4.545 0 1 KJAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356599718 JZDQBLXGMKYPDO-IXPNXJCYSA-N 506.680 4.679 0 1 KJAF COCCCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c1C(=O)[C@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)[C@@H](C)C2 2356696098 HXOMQOGUAUAQTM-AZYRPFHASA-N 598.048 4.710 0 1 KJAF CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccnc1OC 2356754433 CGHNABITKDSGCA-CHNWYSDESA-N 604.704 4.732 0 1 KJAF CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)/C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@@H]4CC[C@H](N(C)C)[C@@H](C)O4)[C@@H](O)[C@](C)(O)CCCCC/C=C/[C@@H]4CC(C)(C)O[C@@]4(O)C[C@H](O2)[C@H]3C)O1 263591351 XGECDDPXIKFBTE-NJYHJAELSA-N 912.212 4.781 0 3 KJAF CC1(C)C[C@@H](N(CCc2ccccc2F)C(=O)COc2ccccc2)c2cc(C(=O)N[C@H]3CCCCNC3=O)ccc2O1 771212 FUGNSNGKKFPCSX-URLMMPGGSA-N 587.692 4.977 0 1 KJAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4045715 INGSOVAGUOJNMP-UHSQPCAPSA-N 517.626 4.619 0 1 KJAF COc1ccc(CN(C(=O)Cc2cccc(OC)c2)[C@@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCOCC4)cc32)cc1 4360984 LVGVJDNOCKAMCF-MGBGTMOVSA-N 641.765 4.652 0 1 KJAF CC(C)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957112 AMQZAXAQQUMRDQ-AMGIVPHBSA-N 526.559 4.953 0 1 KJAF biogenic COc1ccc(C2=NN(CCCCC(=O)Nc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC 26167449 YBCWUCNBLGPSSQ-DCEDVJGZSA-N 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CCOC(=O)Cc1ccc2nc(-c3ccccc3S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)[nH]c2c1 586927282 WMEWLWWHURSWOT-UHFFFAOYSA-N 527.643 4.509 0 1 KJAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CCc3cc(F)c(F)c(F)c3)nc1-2 587138594 MRHOJEOHUFBNFP-UHFFFAOYSA-N 518.478 4.688 0 1 KJAF O=C1COc2cc3[nH]c(C4(NC(=O)OCC5c6ccccc6-c6ccccc65)CCC5(CC4)OCCO5)nc3cc2N1 587237658 KNGFMBPDAJKJNK-UHFFFAOYSA-N 566.614 4.945 0 1 KJAF Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1[C@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587282368 NNHKXXDWBOSCQC-QGQJCYSDSA-N 773.589 4.686 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cc(Cl)ccc2OCc2ccccc2Cl)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587285859 NCFQIJFBTWHKKZ-ZRNVJYDMSA-N 697.520 4.523 0 1 KJAF CCOC(=O)c1cc([C@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1C 587751662 AJGRVCIXZURPMM-HWRSSNJWSA-N 515.379 4.628 0 1 KJAF CCOC(=O)N1CCN([C@H](C)[C@@]2(c3cccs3)N[C@H](C)Cc3ccc(F)c(Br)c32)CC1 587850561 ZVKOZNBOKNWQFO-LNPFQXMTSA-N 510.473 4.590 0 1 KJAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 587859986 OBRFBTAAVCABKO-INIZCTEOSA-N 508.427 4.997 0 1 KJAF COc1ccc(CC[C@H](NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2)C(=O)OC(C)(C)C)cc1 653882322 LEMGJOBLEMBULD-MHZLTWQESA-N 504.627 4.841 0 1 KJAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccccc1)c1ccccc1CN1CCCCC1 961786094 PJAKPLIABGLJOE-VHYZKNOSSA-N 630.789 4.656 0 1 KJAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(C(F)(F)F)cc1)c1ccc(C2OCCO2)s1 961792713 ZSKUBOAEZYNADE-AIQWNVMPSA-N 679.717 4.796 0 1 KJAF CC[C@H](CN1NC(c2ccc(Cl)cc2)=CCC1=O)[C@]1(CCC(=O)O)NCCc2cnc3c(OC)cccc3c21 963070230 SMVDGPDZNGVYBI-DFXYEROKSA-N 549.071 4.907 0 1 KJAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@](c2ccc(C3OCCO3)cc2)(c2cc(F)cc(Cl)c2)N1 963224146 IEFCQQVNMFUTLX-NAKRPHOHSA-N 504.945 4.964 0 1 KJAF CCOC(=O)c1ccccc1[C@@]1(c2cccc(CN3CCSCC3)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963227828 HFWDCLDGJKEBHG-LXANVCGNSA-N 567.711 4.851 0 1 KJAF COc1ccc(Br)c2c([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cn(C(=O)OC(C)(C)C)c12 963487860 DZWZPEJOEXFRBE-UWJYYQICSA-N 531.403 4.898 0 1 KJAF COCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772593079 GDHNHLTZHCAMCR-UHFFFAOYSA-N 510.381 4.870 0 1 KJAF NCCCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(Cl)cc2Cl)n(-c2ccccc2)n1 1772606334 XPTSWZOFWLZHIZ-UHFFFAOYSA-N 509.397 4.572 0 1 KJAF COc1ccc(CN(CCN(Cc2ccc(OC)cc2)Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)cc1 1857559215 CWMIEAGQVWLUNE-UHFFFAOYSA-N 570.646 4.595 0 1 KJAF CO[C@]1(C(=O)O)CC(=O)N(C)CCC=C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32 1857569193 RVIMMRAWTCRIJI-GIPDADQHSA-N 609.163 4.935 0 1 KJAF C=CC(=O)Nc1cccc(N=c2[nH]c(Nc3ccc(OCCSC(=S)NC4CC4)cc3)ncc2F)c1 1857569596 UIIZVJNYFONGCZ-UHFFFAOYSA-N 524.647 4.798 0 1 KJAF O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cn3cc(-c4ccc(Cl)cc4)nn3)s2)s1 1857579300 IXOZOGOGFFIULH-UHFFFAOYSA-N 594.126 4.687 0 1 KJAF CNC(=O)c1cncc(-c2n[nH]c3cc(NC(=O)CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc23)c1 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0 1 KJAF CC(C)C[C@H](O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C 36188292 PRLCTKJTMFZULZ-KUDLYRENSA-N 569.828 4.680 0 1 KJAF CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@H]21 39015431 LNZRIIIDRGIMHV-QXHZFDHFSA-N 509.599 4.723 0 1 KJAF CN(Cc1ccccc1)C(=O)C[C@@H]1c2nc(Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553694 NOIQFWAWHJLBLX-FQKRGBGKSA-N 520.699 4.746 0 1 KJAF biogenic O=C(Cc1nccn1Cc1ccc2ccccc2c1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 44405443 QMKCPJFVWUHBTI-PMERELPUSA-N 534.660 4.838 0 1 KJAF COc1cccc([C@@H](O)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CCC(=O)N2CCC[C@H](C(=O)O)C2)c1OC 66077523 CZHJOZMJUZDQIB-UZTOHYMASA-N 575.102 4.921 0 1 KJAF COc1ccc2cc3[n+](cc2c1OCCCn1cc(-c2ccccc2)nn1)CCc1cc2c(cc1-3)OCO2 71294738 BIHQEHZIUARCRY-UHFFFAOYSA-N 507.570 4.815 0 1 KJAF Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21 71340893 JLGOSPHNSHJJGO-UHFFFAOYSA-N 580.689 4.859 0 1 KJAF 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CCOC(=O)C1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(I)ccc2O1 587734774 TUGKBRSJVWLRLA-WSVYEEACSA-N 558.185 4.810 0 1 KJAF COc1cc2c(c(OC)c1OC)C1=CCC(=O)[C@@]3(C=C1[C@@H](N)CC2)N[C@@H](C)Cc1ccc(F)c(Br)c13 587751871 ZKJPEXDUYVXMBI-PMGMRBTKSA-N 557.460 4.600 0 1 KJAF CC(C)(C)OC(=O)N1CCC[C@@H]([C@@]2(Cc3ccncc3)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)C1 962676987 YSBHWGGTITXFRK-XGJRVREISA-N 530.669 4.814 0 1 KJAF COc1ccc2c(c1OC)[C@@]1(CC[C@@H]3CN(C(C)=O)c4cccc1c43)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795550 ISZICJMJTVTRHS-PPGPUPIYSA-N 549.627 4.940 0 1 KJAF Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1 1857634335 FHENSXABGZNXRO-INIZCTEOSA-N 514.460 4.543 0 1 KJAF CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5cn(-c6ccccc6)nn5)CC[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 1857656815 BODOXDICJSERMJ-WOLINTIQSA-N 949.196 4.904 0 1 KJAF CC1=C([C@H](C)C(=O)N2CCN(CCCN(C)C)CC2)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 1857753093 FGYMOMHUHTTXEP-FBJZPFOZSA-N 523.718 4.623 0 1 KJAF O=C(NCCc1ccccc1)NCCc1ccccc1C(=O)NCCc1ccccc1C(=O)NCCc1ccccc1 1857760585 FDLMHAAWXKOSKL-UHFFFAOYSA-N 562.714 4.716 0 1 KJAF CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccoc4)[C@@]12C)[C@H]3OC(=O)c1ccccc1 2356333958 YFRPRSJNPDRRQZ-QYMHFVATSA-N 646.689 4.916 0 1 KJAF CNCO[C@]1(CNC)Cc2c3c(c4c(c2O[C@@H]1c1cc(CCCO)c(O)c(OCCO)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@H](Cc1ccc2[nH]ccc2c1)C3 2356368144 INTFOPBHXWTALS-SCYLLBGTSA-N 779.931 4.938 0 1 KJAF CC1=C[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)C1 2356414283 SKPAZMSVOADYTQ-UGGMKKBASA-N 642.193 4.817 0 1 KJAF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H](CCC3=CC(=O)N(CC(=O)O)C3)C(=COS(=O)(=O)O)CC[C@@H]12 2356540854 AZCBBPUVYVMRQT-JLWWNEAZSA-N 523.692 4.982 0 1 KJAF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCCCC[C@H](O)[C@@H](C)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O 2356854428 ROPHOAFGZRNKDO-PCTCLWKCSA-N 690.824 4.656 0 1 KJAF CCC[C@H](O)C[C@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC([C@]45CCC[C@@H]4C[C@H]4CN[C@@H](N)c6cccc5c64)=C3C2)c1 2356861498 UJPQKJHZXVSHBO-ZZSULIBSSA-N 640.825 4.856 0 1 KJAF COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccc(OC)cc56)[C@]4(C)C3=O)cc2)c1 2114623 LWXDMLUYFYSLKP-SSEXGKCCSA-N 540.576 4.686 0 1 KJAF biogenic O=C1N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1 14880059 SQBOSZXDOHQFAA-ANLCFORVSA-N 538.644 4.741 0 1 KJAF CN1CCN(CC(=O)/N=c2/[nH]c3ccc(Oc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)cc3[nH]2)CC1 23359574 WYSIIHBXZUVHPY-UHFFFAOYSA-N 585.562 4.765 0 1 KJAF CCCC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)NC(=O)N1CCCCCC1)C(=O)O 26403680 CZISURJVGQTBNK-UBFVSLLYSA-N 634.616 4.718 0 1 KJAF O=C1c2ccccc2C(=O)N1CCCC[n+]1ccc(CCCc2cc[n+](CCCCN3C(=O)c4ccccc4C3=O)cc2)cc1 27983661 DQBFYPYEOZRLHH-UHFFFAOYSA-N 602.735 4.590 0 1 KJAF CC(C)(c1cc(-c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O 36268810 HGDWTVWVCTUICT-UHFFFAOYSA-N 522.648 4.837 0 1 KJAF NC(=O)C[C@@H](NC(=O)CCCNc1cc(-c2cccnc2)nn1-c1ccc(Cl)c(Cl)c1)c1cccnc1 42807112 BMRKCXJRHKHLGK-JOCHJYFZSA-N 538.439 4.561 0 1 KJAF CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1 43152423 BHBDKGIDYKROMY-BAJJQUEBSA-N 544.007 4.892 0 1 KJAF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)CCC(=O)c4cc(C(C)(C)C)ccc4OC)CC3)c2c1 49605488 YCNVIESRJGMVDR-LJAQVGFWSA-N 547.696 4.827 0 1 KJAF CCCCC/C=C/[C@H](O)CCCCC/C=C/[C@H](O)CCCCCCCC(=O)O[C@@H](C)C[C@H](O)[C@H](O)C[C@H](O)CCC(=O)NCCS(=O)(=O)O 49872262 YTVGOGDBBBAIKT-WENSVFMYSA-N 721.995 4.661 0 1 KJAF Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)n(N)c(=O)c2c1C 59855857 MPEGWVZSANJAMN-UHFFFAOYSA-N 557.749 4.703 0 1 KJAF Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1[C@@H](O)c1cc(Cl)cc(Br)c1 72112714 DVEOZGBQXICQNZ-QFIPXVFZSA-N 574.280 4.811 0 1 KJAF COc1cc(C(=O)N(Cc2cccnc2)C(=S)N(Cc2cccnc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 82165580 KTECNGMFQJDNCZ-UHFFFAOYSA-N 646.722 4.798 0 1 KJAF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCN(C(C)=O)CC4)nc3-c3cccc(C)c3)s2)c1 82173273 SMJJPGDDHQMTOR-UHFFFAOYSA-N 515.639 4.928 0 1 KJAF Cc1cn2c(-c3cnn(CC(=O)NCc4ccccc4)c3)cnc2c(Nc2cc(CN3CCC[C@H](C)C3)ns2)n1 84635987 DUDRYIOTGNVUFB-FQEVSTJZSA-N 555.712 4.650 0 1 KJAF CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O 85628980 XDHNQDDQEHDUTM-HDWGNFGSSA-N 622.840 4.693 0 1 KJAF COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](O)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O 85629398 LIECSZSYVQZUJJ-ZOJNDGCKSA-N 528.646 4.562 0 1 KJAF biogenic,in-vitro Cc1nc(N)[nH]c1[C@]1(c2c[nH]c3cc(Br)ccc23)NC(c2c[nH]c3cc(Br)ccc23)=NC1=O 86049405 SOHLLZFSKRQSRC-QHCPKHFHSA-N 567.245 4.608 0 1 KJAF CC(=O)O[C@H]1[C@@H]2[C@@H](O[C@H]3CC=C(C(=O)O)C(=O)N3C)[C@]3(OC2(C)C)[C@@](C)(O)C[C@H](Cc2ccccc2)C[C@@]3(C)[C@H]1OCc1ccccc1 95485997 COKFTZFUDOVCRL-LEISQZETSA-N 661.792 4.675 0 1 KJAF biogenic,in-vitro CCCC[C@H](NC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)NCCNC(N)=O 95548741 VJPPTVBSNCBJGM-JALANMNESA-N 827.860 4.766 0 1 KJAF CCCCC[C@@H](O)C[C@@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCC(=O)C[C@H](O)CC(=O)CCCCCC(=O)C[C@H](O)CC(=O)CCCC(C)=O 95628109 VKUFHMGHXWTHSS-ODUQGKPCSA-N 768.982 4.526 0 1 KJAF in-vitro Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95772243 PXOSMEYXQXLIQR-BVISUOFCSA-N 741.329 4.862 0 1 KJAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95819555 KXDMPRDNPZYWBT-CJYOKPGZSA-N 648.704 4.819 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2CC1=O 95853960 XUUUQYIIVUTFRV-MKVNITDJSA-N 630.767 4.954 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2 95862403 CQBKMVFNFUTWMH-RPPIVITFSA-N 551.515 4.875 0 1 KJAF C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1)c1ccccc1 95892991 UIBIEJVTTJAUBZ-BPRLDMBXSA-N 598.121 4.789 0 1 KJAF CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 96272616 YPBSIJVXMPPDCG-GPJJJBLTSA-N 548.486 4.912 0 1 KJAF CC[C@@H](C)NC(=O)c1ccc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2c(F)cccc2F)c1 102033470 DCCNVOUMPPJFMT-HBFSDRIKSA-N 520.580 4.531 0 1 KJAF C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C 103235591 AMZSGFAFJKUHPX-BJLXPSRBSA-N 532.591 4.923 0 1 KJAF Cn1cncc1[C@@](C)(O)[C@@]12C[C@@H]1c1cccnc1[C@@H](N1CCN(C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc12 103263789 JINSQACWIAVMPU-UOSAEKHLSA-N 550.103 4.757 0 1 KJAF Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)CC[C@@H]3NC(=O)C2(NC(=O)c3ccno3)CC2)no1 142294513 RDGDPEKYNKOHFV-FQEVSTJZSA-N 521.936 4.559 0 1 KJAF Cc1c(NC(=O)c2ccc(C3CC3)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12 143201293 ZIOZWPZETLMLAL-UHFFFAOYSA-N 525.584 4.810 0 1 KJAF Cc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N(C)CCN(C)C)nc12 148203466 HGLATHCVVVOJMI-UHFFFAOYSA-N 542.541 4.880 0 1 KJAF COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@@H]2CCCN2C(=O)[C@H](Nc2cccc(C(N)=O)c2)c2ccc(OC)c(OC)c2)c1 164692850 ZGFXBLAVLPKAMU-ABYGYWHVSA-N 638.743 4.680 0 1 KJAF CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1 169713246 DTTFRGCNPBBQJD-KXXDCKOISA-N 787.015 4.716 0 1 KJAF CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O 205806529 CSMFRULYAUEYSS-ZKUWKGARSA-N 615.599 4.675 0 1 KJAF COCCOC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1-c1cc(OC)c(OC)c(OC)c1 223408806 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C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl 199409491 DCKFRORDFKPFPR-CQSZACIVSA-N 561.445 4.721 0 1 KJAF CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1 206136161 GPRAKYUDBHGNRD-UHFFFAOYSA-N 553.667 4.743 0 1 KJAF CCCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(F)c1)[C@H](CC(=O)O)c1ccc(Cl)c(F)c1 207317517 JCAGFVJEYSJWFI-JOCHJYFZSA-N 522.976 4.964 0 1 KJAF CC1(C)CC[C@@H]2C(=O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 255273421 VOPSFXLIPFJEHR-HFZRVDPXSA-N 602.809 4.874 0 1 KJAF COc1cccc(-c2cc(=O)n(C[C@H]3CCc4c(cccc4OCC(=O)O)C3)nc2-c2ccc(F)cc2)c1 299856929 LARXTYFZHYECBS-IBGZPJMESA-N 514.553 4.994 0 1 KJAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299883317 RCTUCSGXWVHDNG-WIHCDAFUSA-N 548.683 4.802 0 1 KJAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587120660 CILMOXXSAUUEQJ-UHFFFAOYSA-N 524.219 4.648 0 1 KJAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)(c2cccc(-c4ccccc4)c2)[C@H]1[C@@H](c1ccc(O)cc1)O3 587309782 DWYMARCVDBLLCJ-WFHDRMJVSA-N 674.702 4.507 0 1 KJAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)cnc1OC[C@@H]1CCN(C(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587418999 QYIPAPCWQVBTDX-XZRIDHLOSA-N 545.430 4.977 0 1 KJAF Cc1ccc2nc(N3CCN(c4ccccc4F)CC3)c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c(=O)n2c1 587567371 HCJHOIFTGPGDIP-JOMNFKBKSA-N 578.600 4.877 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)c3nc(N)sc3-c3ccc(F)cc3)c(=O)c3ccccc23)c(O)c1 587668006 XXWSSNVUQNQWDX-UHFFFAOYSA-N 529.597 5.149 0 1 KJAF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1OCC 587671806 SAHARJXFTYXEGP-QGZVFWFLSA-N 502.523 4.697 0 1 KJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]3(C)C[C@H](O)[C@H](O)C[C@@H]23)N1 587824721 CTEDVAMSGMCOOQ-JPPUBPKDSA-N 694.723 4.616 0 1 KJAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1c(=O)sc2cc(S(=O)(=O)N3CCCCC3)ccc21 587866454 JSAYIIRSFGKLSE-UHFFFAOYSA-N 594.637 4.859 0 1 KJAF CC(C)C(=O)Nc1ccc(-c2ccc(NCC(=O)Nc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2)cn1 653901747 LLDMEDJNOJVTEE-UHFFFAOYSA-N 554.617 4.818 0 1 KJAF Cc1nn(C)cc1[C@]1(CC(=O)C(F)F)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962573201 MWMLZMUNXXGDRD-HVIPQOSHSA-N 586.595 4.852 0 1 KJAF COc1c2c(cc3c1[C@H](C[C@]1(CC(C)=O)c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)N(C)CC3)OCO2 962629349 NDNQAGYBVWHPAK-UTKFAANNSA-N 608.688 4.667 0 1 KJAF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](/C=C1\NC(=O)c3ccccc3N1)(C(F)(F)F)N2C(=O)OC(C)(C)C 962719818 UQTJNVDLCKMEIU-JHWPARFGSA-N 561.532 4.931 0 1 KJAF Cc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)[C@@]2(c3ccc(C(=O)O)cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962900752 JNAJGLBVWQEHJQ-BFGHFXMOSA-N 665.761 4.547 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)CCN1C(=O)c2ccccc2C1=O 962985815 HLVIOEVDKKKGGT-HKBQPEDESA-N 561.034 4.916 0 1 KJAF Cc1ccnc2c1CCN[C@@]2(c1ccc(CN2CCC3(CC2)OCCO3)cc1)c1cc(F)c(F)c(F)c1 963065535 FGMAPDCMJDNFCE-LJAQVGFWSA-N 509.572 4.584 0 1 KJAF CCOC(=O)[C@H]1CN(C(=O)OCC)CC[C@@]12c1cc(O)ccc1C[C@@H](C(=O)OC)N2C(=O)OCC1c2ccccc2-c2ccccc21 963379484 INSUWNUKQQRAJA-JVKRNHJYSA-N 642.705 4.978 0 1 KJAF Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCO3)c3cc(Cl)ccc32)cc1 1772606580 QTGVPBPSAUQXKD-UHFFFAOYSA-N 589.073 4.766 0 1 KJAF COc1cc(-c2ccc(C)cc2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772629474 RVDJEKWXZQBDRO-UHFFFAOYSA-N 505.527 4.903 0 1 KJAF COc1cc(C)c(-c2c(C)cc(OC)c3c(=O)cc(CCCCO)oc23)c2oc(CCCCO)cc(=O)c12 1857552717 MVPBYMLTAKWZIZ-UHFFFAOYSA-N 522.594 4.830 0 1 KJAF COc1ccc(Cl)cc1Cc1cc(-c2sc(NC(=O)C(C)(C)C)nc2C)nn1C(=O)N1CCOCC1 1857636719 ZFGTVQOLOHQKBH-UHFFFAOYSA-N 532.066 4.853 0 1 KJAF O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)NCc1ccc(Cl)c(Cl)c1 1857749400 RCZYFRJSVXCSQA-TXFWVUOCSA-N 505.401 4.892 0 1 KJAF COc1cc(Cc2cccc(O)c2)c2c(c1)[C@H](O)[C@H]([C@@H]1COc3c(cc(OC)c4cc(O)ccc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c3ccccc3C2=O)[C@@H](O)C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@H](C)N(C)C)[C@@H]3CC[C@@H]12 2356468370 YUUHBLRWEZLNID-KZUURYKPSA-N 550.740 4.773 0 1 KJAF CO[C@@H]1C[C@H](C[C@@H]2CC[C@H](C)[C@H]([C@H](C)C(=O)O)O2)O[C@]2(O[C@](C)([C@@H]3CC[C@](C)([C@@H]4O[C@H]([C@@H]5O[C@](C)(O)[C@](C)(O)C[C@@H]5C(=O)O)C[C@@H]4C)O3)C[C@@H]2C)[C@H]1C 2356524470 GAGOXTBGAKSXIK-VLABZVGYSA-N 754.955 4.913 0 1 KJAF CC1=CCc2ccc([nH]2)C2=N[C@H](C=C3C(=C(C)CCCO)CO[C@@H]3CC(C)C)[C@@H](COC(=O)C(CC(C)C)=CC(=O)O[C@@H]3[C@H]1OC(=O)[C@@]3(C)CO)O2 2356553111 ODGIZTYDFSNPEL-LELHKOGCSA-N 722.876 4.843 0 1 KJAF CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@H](c2ccc(NO)cc2)CC[C@H]4O)O1 2356624720 LXHSFWYVEHAVRB-NOXFTYBFSA-N 507.583 4.949 0 1 KJAF COc1c(Br)c(Br)c(Br)c(C=CN(C)C(=O)[C@@H]2CCCN2C)c1OC 2356664504 XNGRIYWICORTBG-NSHDSACASA-N 541.078 4.515 0 1 KJAF COc1ccc2c3c(c(=O)n(C)c2c1OC)[C@@H]1Oc2c(c(=O)n(C)c4c(OC)c(OC)ccc24)[C@@H](C=C(C)C)[C@H]1OC3 2356708591 VNGZKZNQXBRUGA-HHGRCQJWSA-N 574.630 4.507 0 1 KJAF COC(=O)C[C@@H]1C(C)(C)[C@H](OC(C)=O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)[C@H]2O 2356756347 USQWQRAKBGJPTC-XBAQYRECSA-N 514.615 4.518 0 1 KJAF CO[C@@H]1O[C@H]([C@H](O)[C@@](C)(O)CO)C[C@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OC(=O)C=C(C)C)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C 2356780358 TXZJJNHNQOUAAI-NQYTZOQQSA-N 618.852 4.922 0 1 KJAF CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 95548701 XJGUIJWGLJPGQI-YAWLNMRVSA-N 762.874 4.621 0 3 KJAF Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 788933 OSCYMDVWPDFJPX-BVRKHOPBSA-N 519.645 4.981 0 1 KJAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2cccc(OC)c2OC)cc1OC 4052191 OYNMQRGODITZLC-RPLLCQBOSA-N 569.452 4.934 0 1 KJAF COc1ccc(CCOC(c2ccccc2)(c2ccccc2)[C@H](Oc2nc(C)cc(OC)n2)C(=O)O)cc1 13799619 PYQNCKSTTLEMCS-HHHXNRCGSA-N 514.578 4.837 0 1 KJAF Cc1ccc(CN2C[C@](CCN3CC(N4CCOCC4)C3)(c3ccc(Cl)c(Cl)c3)CCC2=O)cc1 22927823 OXXXPXAXVJVONM-NDEPHWFRSA-N 516.513 4.769 0 1 KJAF COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C/CCCCCCN(N)C(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1 28877261 RTRUBGYWYFBBNH-FCBOEFDVSA-N 612.727 4.866 0 1 KJAF Cc1ccc(-c2nn(CCCCN3CCN(C[C@H]4COc5ccccc5O4)CC3)c(=O)c3ccccc23)cc1 34801005 CSMFAMOAIHEURX-SANMLTNESA-N 524.665 4.610 0 1 KJAF COc1ccc(CNC(=O)CCC(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 45339615 NVDBDJIMLNUCQD-LJAQVGFWSA-N 506.046 4.679 0 1 KJAF CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1c(C)nn(-c3ccccc3)c1C)CC2 53229612 PRFPQJVRHUSYPQ-NDEPHWFRSA-N 519.734 4.921 0 1 KJAF Oc1ccc2c3c1O[C@H]1c4sc5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 58538189 NQNVFVDZFZCYFC-YAUKWVCOSA-N 678.851 4.558 0 1 KJAF CC(C)C[C@H]1C(=O)N(COC(=O)[C@@H](C)c2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)N1Cc1ccccc1 58583440 IAXZWYPEHHZCGO-CUNXSJBXSA-N 548.661 4.526 0 1 KJAF Cc1cc(=O)oc2c3c(ccc12)O[C@H](C)[C@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]3OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 64599933 WDFFXIMAZBEPSX-GIGUCIRZSA-N 622.667 4.622 0 1 KJAF O=c1oc2cc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3cc2n1CCCN1CCOCC1 84726283 RJARHRSDCQNMIU-UHFFFAOYSA-N 511.582 4.583 0 1 KJAF CC(C)(C)C(=O)OC[C@H](CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1 84757613 PEUGYUVZJOMGPJ-NRFANRHFSA-N 533.760 4.693 0 1 KJAF COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@H]4N[C@H](C)CC[C@]4(CC(=O)O)Cc4ccnc(N)c4)c3)O2)ccc1O 85596586 VOBGWKUSIUTPDT-IQVVZXSMSA-N 665.784 4.529 0 1 KJAF biogenic,in-vitro 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4.929 0 1 KJAF Nc1ncc(-c2ccc(NC(=O)c3cc(I)c(I)c(I)c3)cc2)[nH]1 299824039 AHOMKFNVBWQOFF-UHFFFAOYSA-N 656.003 4.725 0 1 KJAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2Br)[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299884930 URRWHINXGFZUOS-FZBZCGEPSA-N 569.452 4.807 0 1 KJAF Cc1cc(Nc2ncc(Cl)c(=Nc3cn(C)nc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1 473086692 CIYFLYZJYHGCHM-UHFFFAOYSA-N 562.140 4.517 0 1 KJAF CCCCCOc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1Br 586939591 AVHQRHXPVUXMOK-QFIPXVFZSA-N 563.518 4.845 0 1 KJAF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3ccc(C)c(C)c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586997137 UXKUOJLJACOFMR-RLLYPTKESA-N 648.510 4.915 0 1 KJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(CCn5ncc6cc(Br)ccc65)[nH]c4c3)cc2)CC1 587001721 GEHKWHUDYUUSGT-UHFFFAOYSA-N 572.511 4.918 0 1 KJAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](N)Cc5c[nH]c6cc(Cl)ccc56)[nH]c4c3)cc2)CC1 587078918 CXZPOPNLORBZSE-VWLOTQADSA-N 542.087 4.940 0 1 KJAF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)[nH]c2c1 587168140 SQBVAMAIGZFCAA-JOCHJYFZSA-N 509.563 4.880 0 1 KJAF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Br)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559421 XIESQEBNTIOYJE-IDISGSTGSA-N 573.367 4.893 0 1 KJAF COc1cccc2c1[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)C(I)=CO2 587572850 XDUQITFSTYDRBE-OFNKIYASSA-N 514.271 4.927 0 1 KJAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CC1 587591149 DVEFRKIDSOXFEE-OZXSUGGESA-N 503.555 4.547 0 1 KJAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587788091 VHWUJXAUZVMMDG-UHFFFAOYSA-N 539.680 4.738 0 1 KJAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)N1 587843300 IHDYFILOPVYXIA-DMZKTXOQSA-N 501.377 4.740 0 1 KJAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1OCC 587945585 GJFXMBFRHQPEJG-UHFFFAOYSA-N 518.626 4.619 0 1 KJAF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(Br)c(C)nc3[nH]2)cc1 587953276 IQJIIACXMJVUEZ-SFTDATJTSA-N 552.381 4.854 0 1 KJAF COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N32)cc1 607739643 GSZCSHPFOGADSM-MVIDNBQJSA-N 598.703 4.733 0 1 KJAF biogenic Cc1[nH]c(O)c(CC(=O)O)c1[C@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962567043 BSYRXRXFVCKUKH-NLGDKJDOSA-N 567.598 4.575 0 1 KJAF CCOC(=O)CC[C@]1(c2ccccc2CN2CCC3(CC2)OCCO3)c2cc(OC)c(OC)cc2C[C@H](C)N1C 962617930 CXOMZNADYCMZGS-UDNBHOFDSA-N 552.712 4.506 0 1 KJAF CC[C@H](C)[C@H]1CC(=O)C[C@@]2(C1)c1ccccc1C[C@@H](C(=O)O)N2C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962967652 LNSBALCYBNRJJJ-QUVURNOOSA-N 554.039 4.909 0 1 KJAF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(OCCNC(C)=O)c(OC)c1 962992719 YWDXRWLEIMJMGC-WJOKGBTCSA-N 581.065 4.628 0 1 KJAF CN1CCN(Cc2ccc([C@]3(c4ccc(Cl)cc4F)N[C@H](C(=O)O)Cc4c3cnc3ccccc43)cc2)CC1 963231617 NKZVXVUVTKUVOL-IGYGKHONSA-N 545.058 4.666 0 1 KJAF CC(=O)OC[C@]1([C@@H]2CC[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963487760 CWCYICLAWPBRBX-SQUVDHMISA-N 551.724 4.998 0 1 KJAF COc1ccc2c(c1OC)[C@@](C)(c1ccc(CN(C)C)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963730298 LJBJJAYKBIVQQN-WJOKGBTCSA-N 511.622 4.778 0 1 KJAF Cc1sc2c(c1C)[C@]1(CS(=O)(=O)N2C)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963914196 FQLNHCPTNSUVFZ-VWLOTQADSA-N 559.117 4.530 0 1 KJAF O=C(Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]2C(=O)Nc1ccc(C(=O)O)cc1)NC1CCCC1 1772583283 CUGKOKRTCSBXOU-ZBGGEJFGSA-N 655.115 4.856 0 1 KJAF CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc2c(s1)Cc1cc(F)ccc1-2 1772589573 XOGGXCUJUKNNIQ-UHFFFAOYSA-N 525.675 4.970 0 1 KJAF COc1ccc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)cc1Cl 1772593175 PVTQLLGITVFGKX-UHFFFAOYSA-N 510.015 4.750 0 1 KJAF COc1cc(N=c2[nH]c(N3C[C@H](C)N[C@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1 1857573416 XMZAOMNLYKBGRA-HDICACEKSA-N 562.671 4.966 0 1 KJAF COc1ccc2c(c1)[C@@H]1C[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)C(=O)NS(=O)(=O)N(C)CC=CCCNC3=O 1857628633 GQFHMNWQVVXCJW-VCTRWQRLSA-N 602.757 4.834 0 1 KJAF Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(N3CC[C@H]3c3ccccc3)c2c1 1857649869 WOSJOEFVINPUOP-MHZLTWQESA-N 511.674 4.537 0 1 KJAF CC[C@@H](C)[C@@H](CCCCCCCC=CC=CCCc1cc(O)cc(O)c1Cc1c(O)cc(C)oc1=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356325851 RLMXGHJONTXLSD-XWFASDQBSA-N 674.828 4.663 0 1 KJAF COCCC[C@@H]1Oc2ccc3c(c2[C@H](O)[C@@H]1[C@H]1COc2c(Cc4cccc(O)c4)cc(OC)cc2[C@@H]1O)CCCO3 2356358035 MXYFEJOBPAYHTQ-SDCGICLFSA-N 562.659 4.896 0 1 KJAF COc1cc([C@@H]2Oc3cc(OC)c4c(c3C[C@H]2O)[C@H](CCn2ccnc2)Cc2cc(O)ccc2-4)ccc1O 2356367959 HBDLVZOHMXDZIO-VSWVMGKQSA-N 514.578 4.746 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@H](C)C(=O)N[C@H](Cc1ccccc1)c1nccs1)OC 2356447694 ASPYENBSJKISER-FMHRGMTMSA-N 771.082 4.848 0 1 KJAF CC(=O)OC[C@]12[C@@H](CC(C)(C)[C@@H](O)[C@@H]1O)C1=CC[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)C[C@H]2O 2356459137 ZMDZJAYDBWMZMY-KEVDFPSBSA-N 532.762 4.625 0 1 KJAF CC=C(C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@]1(C)O)OCO3 2356507296 ZIBVHHLTJKYXEB-DJFRJLEISA-N 514.571 4.610 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCN(C=Cc4ccccc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 2356699558 BDXBVMGZWRXZNU-HHHXNRCGSA-N 555.675 4.656 0 1 KJAF CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccc(Cl)cc1 2356765752 MLVDUYSTMFMLEP-PBWSGDRGSA-N 541.051 4.748 0 1 KJAF CNC[C@]1(OCNC2CCCC2)Cc2c3c(c4c(c2O[C@@H]1c1ccc(O)c(OC)c1)CC[C@@H](CO)O4)-c1ccc(O)cc1[C@@H](Cc1ccc2c(c1)=CCN=2)C3 2356814958 CNECWGHVKSSDIP-VAQYARMESA-N 745.917 4.896 0 1 KJAF O=C(c1cc2c(c(-c3cccc(-c4ccc(F)cc4)c3)n1)[C@H](CCO)N(C(=O)c1ccc3c(c1)OCO3)C2)N1CCOCC1 95604829 JCVYOTDVYFHCTF-NDEPHWFRSA-N 595.627 4.835 0 3 KJAF COC(=O)[C@]12C[C@H](CC(=O)N3CCSCC3)C(=O)N(CCC3=CCCCC3)C1=C[C@H](C1CCCC1)O[C@@H]2C 203458401 UKVFVUQGAZVYGB-LUASENJMSA-N 544.758 4.712 0 3 KJAF CC1(C)C[C@@H](N(C[C@@H]2CCCO2)C(=O)COc2ccccc2)c2cc(C(=O)NCc3ccccc3N)ccc2O1 764997 BDLLQPHWRCUYBQ-LBNVMWSVSA-N 543.664 4.888 0 1 KJAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)c(OC)c1 4080927 MWLGEYQYXLRIHG-LMSSTIIKSA-N 516.642 4.504 0 1 KJAF CC(=O)N1CCC2(CC1)C[C@H](N(CCc1ccccc1F)C(=O)COc1ccccc1)c1cc(C(=O)N[C@@H]3CCCCNC3=O)ccc1O2 4173070 QCWZUDDNGOPGJS-SAIUNTKASA-N 670.782 4.579 0 1 KJAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1N 4201794 NJSASANSQZZGHF-XTEPFMGCSA-N 538.648 4.781 0 1 KJAF CC(=O)Nc1ccc([C@@H]2[C@@H](C)CC[C@H]3C(=O)N4[C@@H](CC[C@@H](C)[C@@H]4c4ccc(NC(C)=O)cc4)C(=O)N32)cc1 13782982 DSQXTVAJRHMQRP-NQRCJADKSA-N 516.642 4.654 0 1 KJAF CCO/C(O)=C1\C(COCc2cc(=O)n(C(C)C)c(N)n2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 26403145 CEUBNMDSUXCCJE-MUTZGBHFSA-N 565.454 4.721 0 1 KJAF CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2cccnc2)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc21 26733575 UDLFXTXYZFAVBZ-MUUNZHRXSA-N 571.684 4.707 0 1 KJAF N[C@H](Cc1cc(I)c(Oc2cccc3ccc(O)cc23)c(I)c1)C(=O)O 27871452 JZMWRHOXTVAEEF-MRXNPFEDSA-N 575.140 4.501 0 1 KJAF CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCOCCOc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1 28097402 UMAKHJJEZDCGNK-YHUVCOTHSA-N 721.940 4.645 0 1 KJAF CN(C)CCN(Cc1ccccc1)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 28356209 IUEONYOZUXHYSV-XPSQVAKYSA-N 693.336 4.994 0 1 KJAF COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(F)c(F)cc3c(=O)n2N2CCN(C)CC2)c(OC)c1 28387724 RQZAAIVQVAUFKY-SFHVURJKSA-N 596.610 4.514 0 1 KJAF O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3cccc(F)c3)n2)cc1 29222939 SBACQNMIKWVEKA-NDEPHWFRSA-N 573.650 4.528 0 1 KJAF Cc1cc(C(=O)N2CCc3ccccc3-c3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 40405302 NWHIHMDECKPEOF-NDEPHWFRSA-N 510.638 4.627 0 1 KJAF CCCC[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@H](C(=O)NCc2ccccc2CC(=O)O)[C@H](C)CC)c1 43967568 SPPINDVOIFWTKM-UBUDTRSQSA-N 616.759 4.527 0 1 KJAF Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O 44358478 DXXVQQWYZBGCPX-UHFFFAOYSA-N 562.711 4.660 0 1 KJAF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C 49898543 VLKSXELFNUEYKM-OHOLNXJGSA-N 604.825 4.525 0 1 KJAF Cc1ncnc(C)c1C(=O)N1C[C@@H]2CN(CC[C@H](c3ccccc3)C3CCN(CC(F)(F)F)CC3)C[C@@H]2C1 64528000 RFNTZDWBOZXHTR-UODIDJSMSA-N 529.651 4.545 0 1 KJAF COc1ccc2cc3[n+](cc2c1OCCCCn1cc(N2CCCCC2)nn1)CCc1cc2c(cc1-3)OCO2 71294425 JCTRIQZZIVZHOW-UHFFFAOYSA-N 528.633 4.529 0 1 KJAF O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)CN1CCC(O)(Cc2ccccc2)CC1 73163854 IAIKRIMLVDWSNO-AREMUKBSSA-N 509.593 4.590 0 1 KJAF CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCCC4)cc3OC)nc2N1C1CCCC1 73353550 QPTZMGCTRHKKJD-QFIPXVFZSA-N 506.651 4.795 0 1 KJAF COC[C@@H](C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)CO)C/C=C/[C@H](OC)C[C@H](C)C/C=C/[C@@H](OC)CC[C@@H](C)[C@@H](O)[C@@H]1C)N(C)C 95545491 KQGGQALYEAUSPO-OOJFRNHCSA-N 723.989 4.890 0 1 KJAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@H](C)N(Cc2cc(F)ccc2F)C[C@H]1C 95689538 DXCXCRUBZQZACJ-IKDMDFKBSA-N 605.679 4.911 0 1 KJAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)O3)cc1 95750036 MAVYHSKQCPJJQP-GQQHPYRYSA-N 701.908 4.912 0 1 KJAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)noc2C)OCCCC[C@@H](C)O3)cc1 95832907 ZBYDPJBUSPKILP-YGEVIRGBSA-N 720.911 4.517 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95855621 RNJYDPDYKKSVJS-VKIDHGPPSA-N 634.677 4.890 0 1 KJAF COCCNC(=O)c1cc2c(c(-c3cccc(-c4cccc(OC)c4)c3)n1)[C@@H](CCO)N([S@@](=O)C(C)(C)C)C2 95872584 NSGNWJNYRBQKFH-FMARWTIOSA-N 551.709 4.502 0 1 KJAF CCc1cc2c(=O)n(CC(=O)c3ccccc3)c(=O)n(Cc3ccc(-c4ccccc4-c4noc(=O)[nH]4)cc3)c2s1 96169999 IBVFZXQMHCXGPF-UHFFFAOYSA-N 564.623 4.729 0 1 KJAF Cc1cc(Cl)cc(C(=O)NC2CC2)c1NC(=O)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl 103204394 JSSJFGYOQDYSMR-UHFFFAOYSA-N 541.317 4.755 0 1 KJAF CN(C)S(=O)(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1 103250478 MRBRINFRDVMILA-UHFFFAOYSA-N 531.038 4.867 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 104385931 ZLDWXIVYSJYUSL-FTJBHMTQSA-N 585.767 4.952 0 1 KJAF CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC 104511872 BOGNPWFVQHPUTC-MZBJOSPHSA-N 548.592 4.888 0 1 KJAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)OCC 104570839 FGXDWZOKVIHCFA-WUMKDDEVSA-N 526.586 4.835 0 1 KJAF CC(C)(C)c1ccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)Cc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)cc1 104586612 JEXHOEXVZBSVCR-DCMFLLSESA-N 615.771 4.507 0 1 KJAF CC(=O)NCSC[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1 104959465 QLPOWBUNQASQQB-IBGZPJMESA-N 587.045 4.604 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCN3CCCC3=O)cc21 165012878 SIILVAQQVMTUBC-URLMMPGGSA-N 712.910 4.987 0 1 KJAF CC(=O)O[C@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O[C@@H](C)c2ccccc2)[C@H](O)CO[C@@H]1O[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)[C@H](C)C(=O)CCC(C)C 169299856 LOSUMHNENFTAAI-LMCVZTESSA-N 843.064 4.936 0 1 KJAF Nc1nccn2c([C@@H]3CCn4c(nnc4C(F)(F)F)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12 217096880 KWQZBNNBABDLTG-OAHLLOKOSA-N 587.488 4.985 0 1 KJAF CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)(C)c1coc2ccccc12)C(C)(C)C 299829149 TZAVMJGVUGYHSY-DRVLFKHUSA-N 541.733 4.822 0 1 KJAF COc1cc2c(cc1OC)C(=O)N([C@H](C(=O)NCCN1CCOCC1)[C@H](C)Cc1ccc(C(C)C)cc1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 299874246 BBIZYIMBHJWHKE-QJCKDHNTSA-N 757.929 4.993 0 1 KJAF COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CC[C@@H](O)C(C)(C)OC)c3O)O2)cc(OC)c1O 473132706 UTJACGGIQKDKBW-SJEOSKFXSA-N 516.587 4.582 0 1 KJAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 586943744 IRZPZMYXVCJEMD-UHFFFAOYSA-N 532.997 4.786 0 1 KJAF O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586946338 VJJCOSOMUGROOP-UHFFFAOYSA-N 549.055 4.817 0 1 KJAF COc1ccc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947720 BXHISYZNURLFAP-UHFFFAOYSA-N 568.453 4.557 0 1 KJAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc6c(cc5[nH]4)OCCCO6)c3c2)cc1 586952555 IKOUMXFBALDLFD-UHFFFAOYSA-N 532.578 4.845 0 1 KJAF CS(=O)(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)[nH]c2c1 587012376 XNZYXMPXGKNDRB-MRLZPSRLSA-N 539.051 4.596 0 1 KJAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ncoc5CCC(F)(F)F)[nH]c4c3)cc2)CC1 587091366 FAUPUDJVJFGZJT-UHFFFAOYSA-N 526.563 4.755 0 1 KJAF 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C=C/C(C)=C/C[C@@]1(C)[C@@H](C)C[C@@H](O)[C@]23[C@H](OC(C)=O)O[C@@H](OC(C)=O)[C@H]2C[C@H](OC(=O)[C@@H](C)CC)C[C@H]13 44361529 SISPBFQULSGJCZ-QMRLEAEUSA-N 520.663 4.695 0 1 KJAF COc1cc2nc(NCCCNC(=O)c3ccc(OC(C)C)cc3)nc(NCCCOC(C)C)c2cc1OC 82118760 DCQLRUYXPKLKCV-UHFFFAOYSA-N 539.677 4.893 0 1 KJAF COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2cccc(C)c2C)C2CC2)cc1 82155537 QFZKCDOPNCIAHY-WJOKGBTCSA-N 571.718 4.794 0 1 KJAF CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@@H](CC(N)=O)NC(C)=O 83921933 JKNGELGDDBUFHG-SYGHQRGHSA-N 506.684 4.653 0 1 KJAF in-vitro COc1ccc2c(c1)[C@@H]1C[C@@]13Cn1c-2c(C2CCCCC2)c2ccc(cc21)/C(O)=N/S(=O)(=O)N(C)CCOCCN(C)C3=O 84729174 QVTAODDAKLWTED-VCTRWQRLSA-N 620.772 4.822 0 1 KJAF CC(C)(C)[S@@](=O)N1Cc2cc(C(=O)NCc3ccccc3F)nc(-c3cccc(-c4cncnc4)c3)c2[C@H]1CCO 95665085 YBJDMCPYPJWKRF-RRCPXHSZSA-N 573.694 4.976 0 1 KJAF CCCN(C)C[C@@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95753967 ZDQGJCPJPDTJMO-WAHOFHFDSA-N 607.789 4.764 0 1 KJAF C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1 95772323 AKBDPLSQGBYFFX-HYHRRZRMSA-N 687.881 4.604 0 1 KJAF C[C@@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1 95775252 WAMFFYSVEUUPHA-GWZRSYOGSA-N 665.853 4.984 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O 95775997 WAMFFYSVEUUPHA-PWTWFPBBSA-N 665.853 4.984 0 1 KJAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)OCCCC[C@@H](C)Oc2ccc(NC(=O)CCCN(C)C)cc2C1=O 95835671 VOJPPWHIXRGFRR-GLPSKGHJSA-N 654.849 4.593 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95845724 ZFAKVVRBUSTYMW-CUMRGQLISA-N 581.620 4.993 0 1 KJAF CC(C)NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95856992 GUUFQQDCAZBWHX-NXMSCROESA-N 579.620 4.619 0 1 KJAF CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 96272615 YPBSIJVXMPPDCG-IDOSGCAJSA-N 548.486 4.912 0 1 KJAF O=C(Nc1nc2ccccc2c(=O)s1)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 96905750 YLBAKLXUDHUWLV-UHFFFAOYSA-N 519.026 4.520 0 1 KJAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)Cc1ccccc1OCc1ccccc1 104585474 KZDQGGTZPMELNJ-FRDKBHKLSA-N 558.719 4.789 0 1 KJAF COc1ccc2c(c1)[C@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](C1)O3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 150598340 GZNPNEGPNDQTQQ-VKMAMCMVSA-N 646.810 4.778 0 1 KJAF C[C@H](C[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1CCCCNC(=O)OCc1ccccc1)c1ccccc1 164166545 BKUFWTOQMNFJCN-MRAQHQPNSA-N 669.823 4.557 0 1 KJAF Cc1ccc2c(c1)C(=O)N([C@@H](C[C@@H](C)CC(C)(C)C)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 164674151 YSZBOLZCJVHQAU-DUQIMVFOSA-N 663.860 4.744 0 1 KJAF CCOC(=O)C1=C(O)C[C@H](c2ccccc2)N([C@@H](O)[C@@H](C)n2nnc(-c3ccccc3)n2)[C@@H]1c1ccccc1 169332277 UEYSICTYKYLXTB-QNAWQYOHSA-N 525.609 4.783 0 1 KJAF CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc(N)cc3)C(=O)O[C@]12C 169367694 IZLWEKVTUHFBLM-SKFGGQEGSA-N 742.955 4.732 0 1 KJAF COC[C@@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](COC)c3ccccc3)s2)s1)c1ccccc1 169697926 INGPICOVEDTPQQ-SZPZYZBQSA-N 580.736 4.692 0 1 KJAF COc1cc(CN(CC2CCCC2)[C@H](CC(=O)O)c2ccc(C)cc2)ccc1OCCN1C(=O)CCC1=O 220759098 CNXUJVGPBOPVAK-RUZDIDTESA-N 522.642 4.740 0 1 KJAF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5sc(N6CCN(CCO)CC6)nc5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 253854900 UDCFRJRFSMHPDT-KZPLCYMXSA-N 867.031 4.773 0 1 KJAF COc1cc(OC)cc(C2CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CC3)CC2)c1 299820177 GDIFDEIXAOPKHV-UHFFFAOYSA-N 547.618 4.759 0 1 KJAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)Cc1ccc(-c2ccccc2)cc1 299883358 RFCQBJQTVMTFIY-VQCLQPKNSA-N 520.714 4.986 0 1 KJAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1 299883582 ROVIMVBSJWCWGQ-OCUWFWSTSA-N 562.707 4.670 0 1 KJAF COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cn5ccc(=[N+](C)C)cc5)CC[C@]4(C)[C@H]3C[C@H](OC(=O)Cn3ccc(=[N+](C)C)cc3)[C@@]21C 473134400 BZHOLDRQEJURST-UVLNIEBQSA-N 733.007 4.735 0 1 KJAF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4=COCC4)[nH]c3cc21 586912581 IHKFZCFWAIYBGF-UHFFFAOYSA-N 524.485 4.743 0 1 KJAF CN(C)S(=O)(=O)c1ccc(OCc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1 586931668 IPWQCXCAQIUHKX-UHFFFAOYSA-N 518.517 4.663 0 1 KJAF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4sccc4S(=O)(=O)NCc4cccs4)[nH]c3c2)cc1 586946840 TWSZJLBRPBWLKS-UHFFFAOYSA-N 560.704 4.641 0 1 KJAF CCCCCc1c(CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O)[nH]c2c(C)cc(Cl)cc12 587627073 NDEBOQHRSDHVDO-PKOIGKLNSA-N 523.114 4.798 0 1 KJAF CCOC(=O)[C@]1(c2ccc(OC)cc2Br)N[C@@H](C)Cc2cc(Br)c(F)cc21 587678606 OVIMLIPNNIJAFL-PRWKNARSSA-N 501.190 4.700 0 1 KJAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CN2CCC(C(F)(F)F)CC2)(c2c[nH]c(C=O)c2)N1 587717440 FQPIXOLODHZGCC-ZSEKCTLFSA-N 502.350 4.781 0 1 KJAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(I)nc3c2OCCC3)N1 587728959 BNDOAMTZMSFDBT-XLFHBGCDSA-N 503.153 4.536 0 1 KJAF CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)N2NC=NC2=N1 653760129 SBMYXYOPRHYHEQ-HHHXNRCGSA-N 502.582 4.723 0 1 KJAF CN1c2ccccc2[C@@]2(C)CCN(C(=O)Cn3c[n+](Cc4ccccc4Br)c4ccccc43)[C@H]12 653802064 RYHDZDPKYNVGRZ-WUFINQPMSA-N 516.463 4.706 0 1 KJAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(Cc1cccc(F)c1)c1ccc(Br)cc1 961788165 QSDPUMFKZKWKRY-ODTVBPJYSA-N 644.541 4.766 0 1 KJAF Nc1nc2cc([C@H]3N[C@@H](C(=O)O)Cc4c3cc(F)cc4C(F)(F)F)cc(OCc3ccccc3)c2o1 962698447 HSDGOMWYGGEBTG-TZIWHRDSSA-N 501.436 4.835 0 1 KJAF COc1cc(OC)cc([C@@]2(c3ccc(OC(C)=O)cc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c1 962707799 YIROVRHFRFUGOP-AOYPEHQESA-N 533.474 4.678 0 1 KJAF CCn1ncc(C(=O)C[C@@]2(C(F)(F)F)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c1C 963160076 VLXJGGVGRXIUAJ-SANMLTNESA-N 530.547 4.540 0 1 KJAF COc1ccccc1OC(=O)CNC(=O)Cc1ccc([C@]2(c3ccc(C)cc3)NCCc3c(OC)ccc(Cl)c32)n1C 963257403 JQALZBKJKJMJAA-XIFFEERXSA-N 588.104 4.706 0 1 KJAF CS(=O)(=O)Cc1ccc(COC(=O)Cc2ccc(C[C@H](SCCc3ccc(F)cc3)C(=O)O)cc2)cc1 1772620553 VGEHEICHYKUOQZ-SANMLTNESA-N 544.666 4.628 0 1 KJAF COc1cc(-c2ccc(F)c(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21 1772632605 PSZOBLLRXJKJIX-UHFFFAOYSA-N 538.507 4.674 0 1 KJAF COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)c(C)c1 1857617855 CPKVIBCAWHVXDH-IZZNHLLZSA-N 542.680 4.737 0 1 KJAF CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1n[nH]c(-c2cc3ccccc3nc2OC)n1 1911579154 LGTJXGQYVPTOBO-NOZRDPDXSA-N 532.689 4.847 0 1 KJAF CCCC[C@H](O)CCC[C@@H](CC[C@@H](N=c1cc[cH-][nH]1)C(=CC(=O)O)CNC(=N)N)c1ccc2ccccc2c1 2356294730 DATWEGBSIAIIHL-MXSCXNJPSA-N 532.709 4.936 0 1 KJAF O=C1c2ccc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1 2356427038 MFXZKXGEIZZQJC-JQYHKRKISA-N 526.497 4.780 0 1 KJAF CCNCOc1cc(OCCNC)c2c3c1[C@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OC2CCCC2)c1)CO4 2356595527 KDUGTKIMRLNHGE-OZWQDVSVSA-N 647.769 4.658 0 1 KJAF CC=C(C)[C@@H]1O[C@]2(C[C@H]3C[C@@H](CC=C(C)C[C@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(COC(=O)Cc6ccoc6)=C[C@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C 2356638639 MMJZBNMYLYMZNZ-QGWXCARJSA-N 708.845 4.810 0 1 KJAF COc1cc([C@H](O)[C@@H]2C(=O)NCCc3ccc(cc3)Oc3ccc(cc3)CCNC(=O)C=Cc3cc(OC)c(O)c2c3)ccc1O 2356639230 ITRZQYUTKGTYOP-NOCHOARKSA-N 624.690 4.769 0 1 KJAF COc1ccc(-c2oc3c(c2CC(=O)NCCC(=O)N2C[C@@H]4C[C@H](C2)Cn2c4cccc2=O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@@H](C)C3)cc1 2356668738 ZVKATWITKSRKGS-STNUERPUSA-N 770.235 4.871 0 1 KJAF CC(=O)Oc1cc(OC(C)=O)c(Oc2cc(OC(C)=O)c(OC(C)=O)c(Oc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)c2)c(OC(C)=O)c1 2356785549 AIYGANULHWNSCH-UHFFFAOYSA-N 726.596 4.674 0 1 KJAF 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C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCCN(CCOc3ccc4ccccc4c3)C2)C1=O 73198708 DUDRPMCPFKGSHR-VXKWHMMOSA-N 500.595 4.687 0 1 KJAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)/C=C/c1ccc(C(C)C)cc1 82197010 ZFYLRGZLEGYXOL-SOQBUGLMSA-N 520.714 4.965 0 1 KJAF COc1cc(CC[C@H]2C[C@H](O)C[C@@H](c3cc(OC)c(O)c(OC[C@@H]4N[C@H](C)CC[C@@H]4Cc4ccnc(N)c4)c3)O2)ccc1O 85596610 IITVZLJJWPWDMB-NSGIBPDDSA-N 607.748 4.684 0 1 KJAF biogenic,in-vitro C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1 95570681 HSZCUBFTTZDVGX-CUAXAMRHSA-N 548.511 4.623 0 1 KJAF CCc1nc(OC)c2n1CCN([C@@H](C(=O)NC)c1ccccc1)[C@@H]2CCc1ccc(C(F)(F)F)cc1 95604995 HEQUKHJTKBCMII-FYYLOGMGSA-N 500.565 4.950 0 1 KJAF CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(NCCCc3ccnc4c(OC)cccc34)C(=O)O[C@]12C 95614637 YVOWMLHEVBYWQA-LRAPOGBHSA-N 827.029 4.885 0 1 KJAF CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95753902 ZAMGSALMCFAIEX-ZASNTINBSA-N 589.799 4.625 0 1 KJAF COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95754626 AJUXXDIZFVFWDB-CGQTXMLISA-N 607.683 4.791 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc3c(c1)OCO3)OCCCC[C@H](C)O2 95782699 VJLAUMBBGWKFFN-PHSVBEEISA-N 655.793 4.905 0 1 KJAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)OCCCC[C@H](C)O2 95846525 YBLKRDGTGIUFGT-XZSZPMDUSA-N 583.774 4.539 0 1 KJAF CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95852391 WCMOVSVGEGOMDB-BTKWVRSESA-N 616.722 4.813 0 1 KJAF C[C@@H]1CCCCO[C@@H](CN(C)C(=O)CCC(F)(F)F)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1 95852828 MAHZWSVOOHLGKI-IZXSZHORSA-N 636.712 4.930 0 1 KJAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)NCC3CCCCC3)CC[C@@H]21 95887964 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COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](C(=O)Oc2ccccc2)[C@@H]2C=C3[C@H](CC[C@]4(C)[C@H]3CC(=O)O[C@H]4c3ccoc3)[C@@]1(C)C2=O 103293212 YFQHKPUIYAXKQG-ZGBSLNPLSA-N 590.669 4.843 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 104385943 XMEAURMZAMCRCY-KAYWLYCHSA-N 597.778 4.782 0 1 KJAF CCCCNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NCCc1ccccc1)CC1(CCN(C(C)=O)CC1)O2 104453281 QYSQRXANBFIMOE-JDXGNMNLSA-N 590.765 4.855 0 1 KJAF CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 145290950 UMXXXUPXESDHEX-SFHVURJKSA-N 504.672 4.546 0 1 KJAF Cc1cc(N2C(=O)c3cc(-c4ccn(C)c(=O)c4)n(C4CC4)c3[C@@H]2c2ccc(Cl)cc2)cn(C)c1=O 149915654 IRTOHFGPHMCDRK-VWLOTQADSA-N 500.986 4.599 0 1 KJAF O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)N1CCOCC1 162000930 BXTKCAQATANWLJ-LYZKPYIFSA-N 829.495 4.660 0 1 KJAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCc3ccccc3)cc21 165719856 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C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2C1=O 95856947 GHNPBIHGNBSEKQ-HHJKRLRDSA-N 611.708 4.920 0 1 KJAF CCCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 96916021 RYRLAIZUMROFRN-UHFFFAOYSA-N 575.529 4.623 0 1 KJAF CCCc1nc2c(C)cc(C(=O)NCCN3CCOCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 96935312 KMSJMALTKMNVCA-UHFFFAOYSA-N 540.664 4.773 0 1 KJAF COC1=NC(=O)C(c2cc(C(C)(C)C)c(OC)c3cc(-c4ccc(NS(C)(=O)=O)cc4)cnc23)=CC1 98208109 WIFOHKJFYGHEDH-UHFFFAOYSA-N 507.612 4.938 0 1 KJAF in-vitro COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)N(C(=O)CCNC(=O)OCc3ccccc3)C2)c1 104612226 HFQQUWISPPWDCT-YYXXCONNSA-N 587.717 4.635 0 1 KJAF COCC(=O)N(C)CCN(C)c1nc(NCCC(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc2n1 105111470 SZYMITZISOLYGM-UHFFFAOYSA-N 557.695 4.822 0 1 KJAF COc1cc2nc(N3CCN(C(=O)c4nccc5ccccc45)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 105113856 XBOPQEUXJKCDDE-UHFFFAOYSA-N 608.699 4.829 0 1 KJAF CCCn1c(=O)c2[nH]c(-c3ccc(OC[C@H]4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)cc3)nc2n(CCC)c1=O 115151746 USAQHNLWDQWPQP-SFHVURJKSA-N 569.584 4.824 0 1 KJAF COc1cccc(-c2c(C)n(Cc3c(C)cccc3F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F 142176518 DSULJAVTIQEPAU-SANMLTNESA-N 577.628 4.825 0 1 KJAF COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C[C@H]4C)cc3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OC 144403097 DMPHLSBWKJKTKF-NIJXNBFTSA-N 544.652 4.552 0 1 KJAF Cn1nnnc1[C@H]1C[C@@]2(c3ccccc3)N[C@@H]1CC[C@@H]2OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 144853756 DFAGIKXDVIZOGX-IIZPIQPGSA-N 511.470 4.968 0 1 KJAF COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc2sc(C(N)=O)c(-c3ccccc3)c2n1 150328750 YYEOVZLKTIOHCA-UHFFFAOYSA-N 502.644 4.740 0 1 KJAF CN(CCCNC(=O)CCCCCCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C 150573032 PGGOSHUGCBNCNR-UHFFFAOYSA-N 862.005 4.518 0 1 KJAF Cc1cc(C)c2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1)[C@H](Cc1ccc(O)cc1)C(=O)N2 164582596 JHKGZZBKGOFOBG-YYFXGUOYSA-N 646.788 4.664 0 1 KJAF CCOC(=O)[C@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 165954175 QDLNAXKDXIMPTA-SZAHLOSFSA-N 773.957 4.549 0 1 KJAF CCCCCC[C@H](C)C/C(C)=C\[C@H](/C=C(C)/C=C/[C@@H](O)C(C)(C)c1cc(OC)c([C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)c(=O)o1)CO 169317290 YZTWXHSWFLKSLQ-BKQYAYGCSA-N 620.824 4.885 0 1 KJAF COc1nc2cccc(C(=O)NCc3ccccc3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 169324793 OTNLDTIIAFAEAX-UHFFFAOYSA-N 515.577 4.870 0 1 KJAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)OCc3ccccc3)s2)nn1 169698283 AQFZZHOXUPAXEI-UHFFFAOYSA-N 502.600 4.823 0 1 KJAF O=C(Nc1nnc(CCCCc2ccc(NC(=O)[C@H](O)c3cccc(Cl)c3)nn2)s1)[C@@H](O)c1cccc(Cl)c1 169698351 LRIJNNNGGKRIAX-PKTZIBPZSA-N 587.489 4.545 0 1 KJAF COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)O)C=N1 169727765 WGXWXSSRJJNYKH-JMPQJKKYSA-N 504.366 4.992 0 1 KJAF COc1ccccc1-c1cccc(-c2nc(C(=O)N3CCOCC3)cc3c2[C@H](CCO)N([S@@](=O)C(C)(C)C)C3)c1 198684282 BNSXJPHXNABYAG-YKPJRVAWSA-N 563.720 4.598 0 1 KJAF Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4[C@H]4CCCCN4CC(C)(C)O)cc2OCC3)n(C(C)C)n1 204428243 JHJGKQOZWSRWDP-RUZDIDTESA-N 544.704 4.789 0 1 KJAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CCCOC)c4)cc2)CC3)n1 224945487 FFVJVKCJYRSTDW-UHFFFAOYSA-N 509.618 4.503 0 1 KJAF O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ncnc3[nH]c(C4=CCNCC4)cc23)c1CO 299868586 RWGQMHFNTTYPMV-UHFFFAOYSA-N 507.569 4.815 0 1 KJAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NC[C@@H](O)c1ccccc1 299880844 MZAGPPCVBWFBJA-RRXIQXEMSA-N 542.676 4.567 0 1 KJAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(F)cc(F)c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586911838 MLCJAJLBCSUGBA-ONWXGKMSSA-N 604.735 4.746 0 1 KJAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586935754 GHXURCMQXJBBOG-NDEPHWFRSA-N 595.169 4.892 0 1 KJAF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4c(I)cnc(Cl)c4[nH]3)CC2)cc1 586954836 JDIKRYXZFVMIKL-UHFFFAOYSA-N 544.846 4.908 0 1 KJAF O=S(=O)(c1ccccc1)N1[C@H](c2nc3c(I)cnc(Cl)c3[nH]2)C[C@H]2CCCC[C@@H]21 586961618 SIAQHLWCUKJKLO-KCXAZCMYSA-N 542.830 4.910 0 1 KJAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)c1 587232262 VHDPPJMHNBGFIS-UHFFFAOYSA-N 704.692 4.929 0 1 KJAF CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@H](O)[C@@]2(c3ccccc3C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)O1 587613065 XJVIEJRNIJZKRQ-DFAONHABSA-N 596.632 4.602 0 1 KJAF CCOC(=O)COc1c(Br)cccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587677324 KIKUIKAOPHUDBF-NSPYISDASA-N 501.190 4.916 0 1 KJAF CCOC(=O)C1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cc(I)ccc2O1 587734763 TUGKBRSJVWLRLA-FIKIJFGZSA-N 558.185 4.810 0 1 KJAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(Cc1ccccc1C(F)(F)F)C(C)(C)C 961949108 IPNMHBIZDLCYJG-HPSLPFNASA-N 595.662 4.881 0 1 KJAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(CC[C@H]3[C@@H](C(=O)O)N(C(=O)OCC4c5ccccc5-c5ccccc54)C[C@@H]3C2)N1 962905166 CVAUPMLYEAESDG-SLBPTUADSA-N 570.617 4.754 0 1 KJAF COc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1Cl 962966378 MFZBEHHWFAGNRG-KOSHJBKYSA-N 508.304 4.869 0 1 KJAF COc1cc(OC)cc([C@]2(c3ccc(Cl)nc3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c1 963155293 YVFYSRPIOWDJRD-UQBPGWFLSA-N 532.018 4.747 0 1 KJAF O=C(O)CC[C@]1(c2ccccc2I)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174095 ATJVQZLWDLIYRG-VQIMIIECSA-N 553.702 4.671 0 1 KJAF COC[C@@]1(c2ccccn2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189853 FMNWRRKFTSRDSE-QCDSWUKFSA-N 510.546 4.825 0 1 KJAF CC(=O)N1CCC(CN2CCC(n3cc(NC(=O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)CC1 1772597215 VCGGAOKSAYJBFQ-UHFFFAOYSA-N 642.111 4.578 0 1 KJAF O=S(=O)(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)c1ccc(F)cc1 1772598530 MDTXDIQFCFQZRL-UHFFFAOYSA-N 542.658 4.559 0 1 KJAF O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(C3CC3)n2)=C1C(=O)NS(=O)(=O)C1CC1 1772621124 SNBZQVAUIVRFCI-VWLOTQADSA-N 618.600 4.833 0 1 KJAF Nc1nn2cccnc2c1C(=O)Nc1cn(CC(=O)N2C[C@@H]3CN(CC4CCC(F)(F)CC4)C[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F 1772621969 CIGCNHJXIYVWEU-BGYRXZFFSA-N 704.129 4.898 0 1 KJAF CCc1ncc(C(=O)[C@H]2C[C@@H]([C@@H](C)CO)c3ncncc32)cc1NC(=O)Cc1ccc(C(F)(F)F)cc1 1772645039 YATACVWKJZUENE-YSSFQJQWSA-N 512.532 4.716 0 1 KJAF O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12)C(=O)c1c[nH]c2cc(C(F)(F)F)ccc12 1857556309 CYWMADCGTCBRSZ-UHFFFAOYSA-N 680.650 4.724 0 1 KJAF Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2)cc1 1857655023 AUSLPRGWEOAGME-UHFFFAOYSA-N 520.632 4.509 0 1 KJAF COc1cc2c(=N[C@@H]3CC[C@@]34CCN(C)C4)cc(-c3ccc(C)o3)[nH]c2cc1OCCCN1CCCC1 1857755327 MJGRJTGEKSYWOA-IHLOFXLRSA-N 504.675 4.995 0 1 KJAF O=C(NC[C@H](O)CN=c1c2c([nH]c3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccccc3O)[nH]c2c1 1857760515 LPLNPMYYLNXSAS-LJQANCHMSA-N 542.039 4.641 0 1 KJAF OC[C@H]1O[C@H](O[C@]2(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc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c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)ncc21 66166502 BBZXSELFDYCPGK-RUZDIDTESA-N 563.747 4.583 0 3 KJAF COC(=O)[C@]12C[C@H](CC(=O)NCc3ccccc3)C(=O)N(CCc3ccc(OC)c(OC)c3)C1=C[C@H](C(C)(C)C)O[C@@H]2C 203457004 YZTGIXQKSAWIST-GJGZNUJUSA-N 592.733 4.678 0 3 KJAF Cc1c(OCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12 15956447 AOEWKJQUSISLIB-HSZRJFAPSA-N 503.576 4.650 0 1 KJAF biogenic CCN(CC)C(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)N)CCc3ccccc32)cc1 26378446 HJEOKORJJXOAHY-MUUNZHRXSA-N 540.708 4.927 0 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C[C@H]1CCCCO[C@H](CN(C)C(=O)CCCN(C)C)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccccc3)ccc2O1 95753992 ZMTJRORPEDZKCY-ACIRYHQQSA-N 624.823 4.535 0 1 KJAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95810056 WGPDZXQQAGGFCY-WOGZVKCMSA-N 677.803 4.785 0 1 KJAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)C(=O)Cc1ccccc1 95820275 IHUQWEOIKVWRCY-ZPRXKFAUSA-N 665.853 4.984 0 1 KJAF Cc1ccc2c(c1)C(=O)N([C@@H](C(=O)NCCN1CCOCC1)[C@@H](C)Cc1ccc(C(C)C)cc1)[C@H](Cc1ccccc1)C(=O)N2 104377398 ZESWXRBNGFQPMB-HOMOBGQPSA-N 610.799 4.820 0 1 KJAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCc2ccc(F)cc2)cc1OC 104495667 SVIDHDCIVRGQRV-NSOVKSMOSA-N 548.655 4.711 0 1 KJAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCc2ccccc2F)c(OC)c1OC 104500665 CSNHRVXSJHEIBD-YAHSCVDTSA-N 576.665 4.800 0 1 KJAF COc1cc2nc(NCC(C)(C)CNC(=O)CCc3ccc(F)cc3)nc(NCCCn3ccnc3)c2cc1OC 105138938 YRWPIDLAAUWHNU-UHFFFAOYSA-N 563.678 4.672 0 1 KJAF COc1ccc(CNc2nc(N3CCN(c4ccc(C(C)=O)cc4)CC3)nc3cc(OC)c(OC)cc23)cc1OC 105146271 NWCPENRAEYFKSV-UHFFFAOYSA-N 557.651 4.806 0 1 KJAF COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F 114521973 ZJXIUZJUNQDBEH-UHFFFAOYSA-N 570.929 4.906 0 1 KJAF COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OC[C@@H]1CN(C2CCOCC2)CCO1 114821069 GVKSFOCLIXUHCD-SFHVURJKSA-N 519.429 4.947 0 1 KJAF CN(C)CCNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(C(C)(C)C)on4)ccc3C(F)(F)F)c2n1 148082957 HVSAHNJPWZRMFU-UHFFFAOYSA-N 543.554 4.694 0 1 KJAF O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCCOc4ccc(F)cc4)CC3)cccc21 148676074 OGRCTWORYPUCJU-UHFFFAOYSA-N 507.631 4.999 0 1 KJAF C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN4CCC[C@@H]4C3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl 199409404 UVWOOYAWHQBILO-CRAIPNDOSA-N 573.456 4.817 0 1 KJAF COc1cc(OC)cc(N(CCCN2CCC(F)(F)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171604 RWMCOWYHZFANLF-UHFFFAOYSA-N 508.573 4.917 0 1 KJAF COc1ccc2c(c1)[C@H]1C[C@@]1(C(=O)N1C[C@@H]3CC[C@H](C1)O3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21 222488267 GZNPNEGPNDQTQQ-FQBKQXLISA-N 646.810 4.778 0 1 KJAF COc1cn(C)c(=O)cc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(C)nn1C)C2=O 225172935 DIXMCKXJOYQMFQ-RUZDIDTESA-N 506.006 4.888 0 1 KJAF CC(C)[C@@](O)(CO)CC[C@@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C 257455179 JKTYAMVNIHRCDU-CHHKGRKCSA-N 522.767 4.864 0 1 KJAF endogenous,in-man COC(=O)C[C@H]1[C@]2(C)[C@]34O[C@]5(C)O[C@@]3([C@@H]3/C(=C(/OC)C(C)C)C(=O)O[C@H](c6ccoc6)[C@@]3(C)[C@H](OC(=O)C(C)C)[C@@H]4OC)[C@H](OC)[C@]3(OC)[C@H](OC(C)=O)[C@]1(C)C[C@@]23O5 299812608 UXEQRVDJXHNPFC-MERPBRGLSA-N 830.921 4.575 0 1 KJAF CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)NCCn4ccnc4)c4ccc(C)cc34)cc2)c1C 299830248 MDGCKRCPNWUDAA-UHFFFAOYSA-N 551.651 4.692 0 1 KJAF COc1ccc(C[C@@H]2c3ccc(OS(=O)(=O)c4ccccc4)cc3CCN2CC(=O)NCc2ccccc2)cc1OC 474605881 GOKSNSBXMFNPIY-SSEXGKCCSA-N 586.710 4.930 0 1 KJAF C/C=C(/C)C(=O)O[C@@H]1C[C@H]2[C@]3(CC[C@@H](C)[C@]24C[C@H](c2ccoc2)OC4=O)COC(=O)[C@@H]3[C@H]1OC(=O)[C@H](C)CC 523041964 XGLLKIVSOTXGLE-PNANKONRSA-N 542.625 4.699 0 1 KJAF biogenic COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(C)c(Cl)cc4[nH]3)c2)cc1 586952074 FILGTYMOZOHQMQ-MDZDMXLPSA-N 582.082 4.823 0 1 KJAF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(Br)c(F)cc2[nH]1 586956867 XVGGQLUBVPXHRV-UHFFFAOYSA-N 502.365 4.892 0 1 KJAF Cc1ccc(NC(=O)CSCCc2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1 586970115 GJDUHZCPFIMQAA-UHFFFAOYSA-N 567.654 4.709 0 1 KJAF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)S/C=C3\NC(=O)c4c(sc(C)c4C)N3)[nH]c2c1 587030206 BAVDUHYBPFNYHZ-BGARDKSCSA-N 505.691 4.768 0 1 KJAF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587072273 QBLPSNCDPYKFPV-HWOZHMRNSA-N 513.469 4.986 0 1 KJAF CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]2[C@@H](c2ccc(O)cc2)O4)cc1 587298061 JLROKGSOSCLKJJ-YXUSCRTGSA-N 736.774 4.525 0 1 KJAF C[C@@H](NC(=O)OC(C)(C)C)[C@]1(CCCCC2OCCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587582272 ZISHJJVOAOWKEA-NIGUNECTSA-N 513.587 4.939 0 1 KJAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(OC)c(I)c3)c(=O)c3ccccc23)c(O)c1 587666847 GEZYZMOFPHTCPD-UHFFFAOYSA-N 569.399 4.917 0 1 KJAF CN1C(=O)[C@H]([C@]2(C)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)C(=O)[C@H]2c3c[nH]c4cccc(c34)C[C@@H]2C1(C)C 962699279 IHOSDYXDTOIOQE-XHNYRTBPSA-N 571.571 4.532 0 1 KJAF Cc1ccc(-c2cc3nc(SC[C@]4(C)N[C@@H](C(=O)C(F)(F)F)Cc5ccccc54)n(N)c(=O)c3s2)cc1 962732185 XWWAKXDHKKMYLX-CLOONOSVSA-N 544.624 4.800 0 1 KJAF Cc1cccc2[nH]nc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)c3cc(Cl)c4c(c3O)C(=O)O[C@H](C)C4)c12 962976619 XBWPRKFTMHCMTD-XILATRJDSA-N 545.979 4.573 0 1 KJAF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccc(C)cc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1 963241126 LMQMQLPDYJXFQE-ZOYWYXQUSA-N 514.714 4.724 0 1 KJAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N1CCN(C)CC1 1772578373 KCJAGFYOSRXDBS-UHFFFAOYSA-N 523.641 4.673 0 1 KJAF CCO[P@]1(=O)NC(C2=C(O)[C@H](C3CCCCC3)N(CCC(C)(C)C)C2=O)=Nc2ccc(NS(C)(=O)=O)cc21 1772596850 PGNCCMXXZCMHHA-QSSUKDSPSA-N 566.661 4.586 0 1 KJAF O=C(C[C@@H]1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(O)C1 1857541884 LJCJLOZAXWQVOI-FQEVSTJZSA-N 600.537 4.826 0 1 KJAF COCCC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 1857550655 JRBFIJVJNOTRJX-UHFFFAOYSA-N 525.440 4.911 0 1 KJAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CC[C@@H]4c5ccccc5N[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 1857582548 UVOXPOFOUKKREC-NYMACZPPSA-N 541.648 4.651 0 1 KJAF O=C(N[C@H]1CCN(c2nnc(-c3ccc(CO)cc3)c3ccccc23)C1)c1ccc(F)cc1C(F)(F)F 1857750518 FZHKIXWUWDLLJC-IBGZPJMESA-N 510.491 4.956 0 1 KJAF C[C@H](CCC(=O)N1CCN(C2=CC=C[CH]N2)CC1)[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 2356305422 VFIQEMJLWHIUDX-AEEHQADUSA-N 538.797 4.700 0 1 KJAF CCCCc1ccc(CCc2ccc(O)c(OC[C@H](O)c3cc([C@H](C)[C@H](CCCO)NC[C@H](C)O)c[nH]3)c2)o1 2356349540 HIWLECNMTHYADG-YXPTYCTOSA-N 542.717 4.769 0 1 KJAF CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(O)c(OC)c1OC)[C@H](O)[C@H](C)[C@@H](C)[C@H]2OC(C)=O 2356419947 KGINALDKAICLNZ-UPMOLNEASA-N 544.597 4.889 0 1 KJAF CCC[C@@H]1OC(=O)[C@H](C)C[C@H](C)CCCCC(=O)CCC[C@H](CC)C=CC=C(C(=O)O)CC[C@H](O)[C@@H](O)C[C@H](O)CNC1=O 2356484499 WULZBOSEAGRWDO-SUHMAWDOSA-N 623.828 4.637 0 1 KJAF COc1cc([C@@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(O)cc3c(c2O)C(=O)O[C@H](C)CCCC(=O)CCCC=C3)cc(OC)c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c1cc([C@@H]2O[C@H](CCc3ccc(O)c(OC)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O)[C@@H](CC1=C[C](N)NC=C1)C1(C(=O)O)CCCCC1 2356853156 VLEVAUWEWGZVGQ-YCUZHGFUSA-N 752.926 4.827 0 1 KJAF CC(=O)Nc1ccc(C(=O)N2c3ccccc3N=C(c3ccc4c(c3)OCO4)[C@H]2C(=O)NCc2ccccc2)cc1 103125560 QBUDLQDGHWGDMN-PMERELPUSA-N 546.583 4.840 0 3 KJAF CC1(C)C[C@H](N(C[C@H]2CCCO2)C(=O)NCc2ccccc2)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 760732 JHGNOYMJLKNZKS-GSLIJJQTSA-N 521.658 4.588 0 1 KJAF Clc1ccc(OCc2nn3c(CCc4nnc5sc(COc6ccc(Cl)cc6)nn45)nnc3s2)cc1 1658983 KJEQPDXCVHAKAK-UHFFFAOYSA-N 559.464 4.935 0 1 KJAF COc1cc(/C=C/C(=O)Oc2ccc(C[C@H]3COC[C@H]3Cc3ccc(O)c(OC)c3)cc2OC)ccc1O 13484752 WUMFMXNTYLFVSJ-FZSFCSTOSA-N 520.578 4.790 0 1 KJAF endogenous,in-man COc1cc2cc(CO)nc(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC 13535302 PSONXFNMYSRABR-UHFFFAOYSA-N 517.545 4.567 0 1 KJAF C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](O)[C@H](C)[C@@H]1C 14616568 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