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3.794 0 1 KHAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccccc1)c1[nH]c2ccccc2c1C(=O)O 961781872 GZOIFRUMOAHXPM-PTVSMQAKSA-N 616.674 3.850 0 1 KHAF COc1ccc2c(c1)[C@]1(CC(=O)O2)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962964446 FXBGXGGAIRPCLI-ABBOYYHSSA-N 577.973 3.860 0 1 KHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cc(Cl)c(=O)n(Cc2ccc(F)cc2)c1 963667908 PBJDFDOFOGJQKN-HZFUHODCSA-N 576.024 3.892 0 1 KHAF CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2cncc(F)c2)C[C@@H]1N 1772638462 PVNLJYOWGMEBRH-PMACEKPBSA-N 507.900 3.865 0 1 KHAF COc1cc2c(c(OC)c1OC)-c1ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 1857557639 MZQKUKFIIODGQK-QFIPXVFZSA-N 553.656 3.920 0 1 KHAF O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC=Cc2ccccc2OCCN[C@H]1CCc1ccccc1 1857627934 YCKPQOWDQNXNKV-CONSDPRKSA-N 594.756 3.956 0 1 KHAF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1cn(Cc2cn(Cc3ccccc3)nn2)c2ccccc12 1857749625 HBQRTQBSLBGEGY-NDEPHWFRSA-N 560.614 3.894 0 1 KHAF Cc1nc2c(s1)C=Cc1cc(Cl)ccc1[C@@H]2c1cn(Cc2nc(C(=O)Nc3nn[nH]n3)cs2)c(=O)nc1S 1857750632 NOKPGQJYYIZEBW-GOSISDBHSA-N 582.096 3.885 0 1 KHAF CC(=O)O[C@@H]1[C@H](C)O[C@@H](OC[C@H]2O[C@H](OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O 2356299821 OTAFZEHRJNHBDI-QAHPPSAASA-N 913.064 3.935 0 1 KHAF 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]4CC(=O)O)c3)O2)ccc1O 2356362153 BSRZYEOTCWBFRN-RYFIYDMNSA-N 559.656 3.939 0 1 KHAF C[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](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356436324 IOMCKPSTWQMVQT-DRCSLVLOSA-N 764.994 3.910 0 1 KHAF C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@H](O)[C@H]1O 2356456179 UAUUFLADFXKYAU-KWDLSWPXSA-N 618.852 3.856 0 1 KHAF 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COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC(C)C)cc(N3CCCCS3(=O)=O)c2)c1 49777910 OHYINPUHXHJLLJ-IOWSJCHKSA-N 594.778 3.937 0 1 KHAF 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](O)C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)OC 49841067 GPKZIPFJIWJNOK-HIQYTKIYSA-N 625.844 3.905 0 1 KHAF CC(C)Oc1ccccc1N1CCN(C[C@H](O)CNC(=O)c2cccnc2Sc2ccccc2)CC1 53195646 PCYHTKXWAXOVSV-JOCHJYFZSA-N 506.672 3.933 0 1 KHAF OCc1cc(O)ccc1OC[C@@H](O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 64548600 HEXJTFCXRZMDNT-QFIPXVFZSA-N 506.628 3.555 0 1 KHAF CCN1C(=O)c2nc(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12 71340336 HYJLKRSTZKHDOC-QFIPXVFZSA-N 535.599 3.785 0 1 KHAF C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(C)(C)C 72126133 MEOSRIXGOPMLMK-CGKVFUBJSA-N 663.068 3.996 0 1 KHAF COCCCc1cc(Br)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1 72173598 CFPVAVIVMPQWCL-RPWUZVMVSA-N 516.480 3.611 0 1 KHAF CC(C)[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CCCNCC1 82070208 KKXKNFXRBWSELT-QGZVFWFLSA-N 506.447 3.956 0 1 KHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 82192528 UZEUURHABONGGT-RRPNLBNLSA-N 539.673 3.812 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95819125 RYKKAULOJFSOPH-LLJLJFOGSA-N 603.635 3.576 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O 95835322 QTRZFSKBWZCCSG-HHJKRLRDSA-N 549.603 3.857 0 1 KHAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95856717 UJQDQTOFLZISOI-KMVLGAPJSA-N 622.679 3.977 0 1 KHAF COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)NC(C)C)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95856775 NPPNNJVDCLSFNA-OHUGHZGNSA-N 512.651 3.577 0 1 KHAF C[C@H](NC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 95892436 WAYURCNVSZNHRI-JFDUQYHMSA-N 535.641 3.700 0 1 KHAF O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cc(F)ccc1F 95900431 FUBUSFISZJCQOM-OLKBXHEUSA-N 562.566 3.606 0 1 KHAF COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NCc3ccc(-c4ccccc4)cc3)O[C@@H](CO)[C@H]1O2 95900545 GRQDGDFBWRYOPG-ZOMOEZKFSA-N 516.594 3.639 0 1 KHAF CCc1nc2ccn(C(=O)N3CCC[C@@H]3C(=O)N(CC)CC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 103188296 CIFOYQONHPSYSM-AREMUKBSSA-N 593.692 3.957 0 1 KHAF COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C(=O)[C@@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]3c2ccccc2)OCO5)cc1 103567750 BJIDEXYWQKFHOB-LSIGZXFQSA-N 628.678 3.611 0 1 KHAF biogenic,in-vitro CSCC[C@@H]1C(=O)Nc2ccccc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 104332802 IGCFOOBSYBZOQR-DGPALRBDSA-N 586.758 3.852 0 1 KHAF Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)cnn4)cc3)c12 145453660 IZUQUGGDSDTUHM-AEFFLSMTSA-N 536.518 3.908 0 1 KHAF COC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 150552125 HVJKKUSHHCSGEI-QCCWTOMMSA-N 885.072 3.974 0 1 KHAF C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@](O)(c2ccc(-c3ccccc3)cc2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 162325417 IXZSHUXVGHWDEL-WQCZHSPPSA-N 708.878 3.751 0 1 KHAF COC(=O)c1ccc(C[C@H](C)NC[C@H](O)c2ccc([C@@H](O)CN[C@H](C)Cc3ccc(C(=O)OC)cc3)cc2)cc1 169294020 YLFKNBDKPBKJEJ-NCQDULDFSA-N 548.680 3.768 0 1 KHAF C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CO[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2C[C@@H](O)[C@H](/C=C/C=C/C=C/C(=O)O)O2)[C@H](O)[C@H](OC(=O)Cc2ccccc2)C1(C)C 255226841 LLZPGOYACBJVQX-YLHXJLQISA-N 924.094 3.779 0 1 KHAF CC(C)(C[C@@](O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1cccc2c1S(=O)(=O)CC2 299837649 OXLAICHJWSSTJE-QFIPXVFZSA-N 530.590 3.500 0 1 KHAF CN(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCCCN(C)c1ccccc1)C(=O)c1ccccc1 299884777 ULECDCXHHIOXLJ-FQLXRVMXSA-N 542.680 3.588 0 1 KHAF COc1cc2nc(C[C@H](CCCNC(=N)NS(=O)(=O)c3ccc(C)cc3)NC(=O)OC(C)(C)C)[nH]c2cc1OC 586932640 PWDWMOFQFVUDAY-SFHVURJKSA-N 574.704 3.607 0 1 KHAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(S(=O)(=O)O)cc4[nH]2)cn3C2CC2)C1 587173016 PVWYIRJJEBNQPK-CQSZACIVSA-N 511.579 3.583 0 1 KHAF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(F)c(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587205325 PLCGSOIMUOMAEN-GDNUSQEOSA-N 567.593 3.863 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2c(Br)ccc4ccccc24)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587282080 LHXADXNLCKHCEB-BQLNHVHYSA-N 651.462 3.553 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2cn(-c4ccc(F)cc4)nc2-c2ccccc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587292072 CTSYHSRDFUCPMV-HVEYJFLESA-N 682.657 3.629 0 1 KHAF 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)cc1OCc1ccc(C)cc1 587308718 SZLSWMULFXXNOZ-FBYUKEOBSA-N 672.683 3.533 0 1 KHAF COc1cccc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)c1 587931403 ORFZJDLBRBYXSW-UHFFFAOYSA-N 503.584 3.761 0 1 KHAF CCCC[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1C(C)C)N1C[C@@H](CCCC)N(CCc2cccc(C)c2)C(=O)C1=O 621478393 QNSROTYKTZYEFP-SYQUUIDJSA-N 609.856 3.773 0 1 KHAF CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(NC(=N)N)c1)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1 653718347 JQQMSZKXILSUAW-TUCRWICHSA-N 715.896 3.611 0 1 KHAF Cn1c(SCCCN2C[C@@H]3CCN(c4cccc(OC(F)(F)F)c4)[C@H]3C2)nnc1-c1cnccn1 653723258 IZZNYYLQSUDWDO-JXFKEZNVSA-N 505.570 3.864 0 1 KHAF COc1cc(OC)cc([C@]2(c3cc(F)cc(F)c3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1 961957144 ZRHVTZSZYDIEJU-IGVZRYHESA-N 629.660 3.966 0 1 KHAF CC(C)(C)OC(=O)N1[C@@H](c2ccc3c(c2)CCN(C(=O)C(F)(F)F)C3)c2scnc2C[C@@H]1C(=O)O 963156084 ZVQIDQOOYYXBFF-SJORKVTESA-N 511.522 3.926 0 1 KHAF CCOc1ccc(OCCOc2ccc([C@@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)cc2OCC)cc1 963201217 GBFALSZIKRJHGC-IBGGVINMSA-N 546.624 3.512 0 1 KHAF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2N(C)S(=O)(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1 963639533 VKSATWKFOKATSL-OWMKWSJFSA-N 542.057 3.922 0 1 KHAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12CCN(C(=O)OCc1ccccc1)CC2(F)F 963707431 YDHSTUMCYJGERJ-BRWNIOCJSA-N 579.600 3.673 0 1 KHAF CN1CCN(Cc2ccc(-c3cn4c5c3=CNC(=NCCCCCCCC[C@@H](O)CCCCC4)N=5)cc2)CC1 1772576400 SCPFYDCGZSWLOY-MUUNZHRXSA-N 532.777 3.885 0 1 KHAF COc1ccc(CC(=O)OC(C)(C)C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 1772600562 XMKPBOKGLZXHED-UHFFFAOYSA-N 511.556 3.672 0 1 KHAF COC(=O)c1ccc2c(c1)CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@@H]2C(=O)Nc1ccc(C(=O)O)cc1 1772632237 WNDIHYDAIICUCC-OKZAPEIBSA-N 586.992 3.578 0 1 KHAF COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(=O)CNC[C@@H]21 1772637115 XJMFPTCMAYQIDJ-NRFANRHFSA-N 557.076 3.837 0 1 KHAF COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3ccc(O)cc3)C(=O)O)c3ccccc23)cc1 1857551273 XWEGWGYCAHGSJS-VWLOTQADSA-N 550.589 3.942 0 1 KHAF C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCS(=O)(=O)CC1 1857555334 CWVRDKJTAHIYGZ-UHFFFAOYSA-N 532.626 3.747 0 1 KHAF COCC(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 1857570285 FXNVGRHOXRSZDE-HNNXBMFYSA-N 524.433 3.974 0 1 KHAF COc1ccc(OC2CCN(c3ccc(S(C)(=O)=O)cc3NC(=O)c3cn(CF)nc3OC)CC2)c(F)c1 1857571021 WERHNYIZJGCTCH-UHFFFAOYSA-N 550.584 3.670 0 1 KHAF CC(=O)c1cccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)c1 1857619196 PAAPFENUFYWIBY-UHFFFAOYSA-N 501.591 3.614 0 1 KHAF Cc1cccc(S(=O)(=O)NCc2ccc(CNC(=O)c3ccc(CNc4ncccn4)cc3)cc2)c1 1857640350 MABCACKBZZMRKV-UHFFFAOYSA-N 501.612 3.806 0 1 KHAF C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@H](C)[C@H]2[C@H]1O 2356341742 VQMJEOODLCMKQP-WEDDPCQVSA-N 516.733 3.998 0 1 KHAF O=C(C=Cc1ccc(O)cc1)OCC(O)COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCC(O)COC(=O)C=Cc2ccc(O)cc2)C1c1ccc(O)cc1 2356387329 OVNMUAZKKIXMSH-UHFFFAOYSA-N 768.768 3.944 0 1 KHAF CO[C@@H]1C=C2[C@@H](CC[C@@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)[C@H](O)[C@H](C=C(C)C)O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@@]3(C)[C@H]12 2356392522 FHEJVLFYFWDFDA-UHDFSYMQSA-N 650.894 3.726 0 1 KHAF CCN[C@H](CNC)Oc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@@H](c1cc(OC)c(O)c(OC)c1)CO3 2356471617 ZUGAHVSPNWBGOQ-SLTKKEMYSA-N 550.652 3.927 0 1 KHAF CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c3c(c1)[C@H](OC(C)=O)[C@H](C(C)(C)OC(C)=O)O3)CC2=O 2356682878 YEOZDCMHDPJZHZ-PWUSVURUSA-N 598.557 3.876 0 1 KHAF COCCC[C@@H]1O[C@](O)([C@H](C)[C@@H]2C[C@H](C)[C@H](O)C=C(C)C=C(C)C=C(C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(OC)C=C(C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O 2356715489 YJOGYZDOTYJRLL-KEAVWVJGSA-N 867.083 3.687 0 1 KHAF C[C@H](O)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@H](C)CC(=O)O[C@H](C)Cc1cc(O)cc(O)c1C(=O)O[C@@H](C)C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 2356722491 JDTUPPAULMBPOK-YRCVIULKSA-N 798.791 3.992 0 1 KHAF CC(=O)NCCCNC(=S)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1 61943379 ARPUBVQDXLSATJ-UHFFFAOYSA-N 512.905 3.885 0 3 KHAF CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)N[C@H]1c2c(Br)sc(Br)c2C(=O)[C@@H]1O 5940347 VIVBQHNRIQBHIH-KCQAQPDRSA-N 546.237 3.801 0 1 KHAF CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@H]21 14299884 KNVGPYKVIULWLB-KQMWBWNXSA-N 581.618 3.905 0 1 KHAF Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1 14968008 LRVVTOGAGAXSRZ-DHIUTWEWSA-N 511.594 3.892 0 1 KHAF COc1ccc(N([C@H](C)c2nc3ccccc3c(=O)n2N2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 28379048 XKBUCROMOZRSOL-HXUWFJFHSA-N 598.125 3.907 0 1 KHAF Cn1nnc(-c2ccccc2-c2ccc(CN3C(=O)[C@H](NC(=O)CC(C)(C)N)CCc4ccccc43)cc2)n1 29481383 WZECTSQOXZMTCE-RUZDIDTESA-N 523.641 3.636 0 1 KHAF CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C[C@H]3CNCCO3)C2)c1 43200866 NHTHNSRKHIXMKL-QOMXPILVSA-N 555.691 3.996 0 1 KHAF CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C)c1ccccc1 49592933 OLFGJSPMJIHIKO-GBCUAVDMSA-N 681.875 3.791 0 1 KHAF CC(=O)NCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(COC(=O)c3ccccc3)cc2)C2CC2)c1 82154433 WWAFFSIDECGDEI-SSEXGKCCSA-N 603.119 3.872 0 1 KHAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2F)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1 82198310 ZIVQISPOGGCBSE-ZHQJDRHOSA-N 514.594 3.967 0 1 KHAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C 82236596 NCOMSRZGYMTGLS-PKTZIBPZSA-N 521.102 3.936 0 1 KHAF CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95611002 SPWDEJAEMUUQJD-CUPIEXAXSA-N 847.370 3.906 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95774063 FQPAFOGPEXAHLA-HQLBTAIYSA-N 642.706 3.668 0 1 KHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)Nc1ccc(-c2ccccc2)cc1 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KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95862583 JUTKNILMLORGHM-RXYILKCJSA-N 516.642 3.615 0 1 KHAF Cc1ccc([C@]2(O)CC[C@H](N3CC[C@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1 101469151 YKSPNNYIWLFVCY-FXSPECFOSA-N 503.565 3.765 0 1 KHAF CCc1c(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)sc(C)c1CC(C)C 103257894 KPBIFJBIOKRWRR-IBGZPJMESA-N 501.649 3.999 0 1 KHAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CCSC 104357382 KLKZHLQOIPRTJO-KWOQKUFVSA-N 553.169 3.889 0 1 KHAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c1 104593966 RVHSMSDQZIBQPM-NIYJGHKDSA-N 551.684 3.538 0 1 KHAF COc1cc2nc(N3CC[C@H](NC(=O)c4cc(OC)c5ccccc5n4)C3)nc(NCCCn3ccnc3)c2cc1OC 105129506 FYWUAUASRMJFGD-FQEVSTJZSA-N 582.665 3.911 0 1 KHAF CC(C)(CO)COC(=O)Nc1nc2cc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)ccc2[nH]1 117129890 FJXQWUJTRJWSAP-NDEPHWFRSA-N 500.555 3.979 0 1 KHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccsc3Br)CC2)C1 118800659 REWRZUYGBLZJHU-UHFFFAOYSA-N 551.474 3.875 0 1 KHAF Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2F)[C@H](N2C[C@H]4C[C@H]4C2)CC3)c1 144661229 TWCWEIYQSXFIGD-HINZLTGWSA-N 524.662 3.509 0 1 KHAF COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)[C@@H](OC)[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1 148037034 JLXKPVSUIWXGRH-KSNOWIBYSA-N 533.959 3.525 0 1 KHAF CN(C)S(=O)(=O)c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4cccc(Cl)c4)ccc2CC3)cc1 149911354 NXEAAOYCVQTUAJ-UHFFFAOYSA-N 550.040 3.893 0 1 KHAF O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](CO)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O 150366093 FVUOCOCBVMNVGQ-KTVHTHOISA-N 740.670 3.695 0 1 KHAF endogenous,in-man CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc21 165745607 CZXZMECUPBSOGV-NDEPHWFRSA-N 649.789 3.535 0 1 KHAF CC[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]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@@H](N(C)C)[C@@H]1O 169359030 NSRUHIXDGCRVHE-KOPRRGSRSA-N 814.023 3.834 0 1 KHAF Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3cc(C)c(Cl)c(C)c3)CC2)n1 169702554 TWVMIWIAGAWUTR-HSZRJFAPSA-N 526.081 3.956 0 1 KHAF CN1CCN(Cc2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1 201634070 ACIBTFUWZHGTPF-UHFFFAOYSA-N 512.580 3.799 0 1 KHAF C[C@@H]1/C(=C\C(=O)OCCN(C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](OC(=O)CC(C)(C)O)CC[C@]21C 238778875 BMDRRFQAFDHCDT-WHRWAHKNSA-N 507.712 3.960 0 1 KHAF CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)[P@](=O)(O)C[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 253674197 RQLIWZBDHRWWPG-QOTGBRPGSA-N 763.851 3.689 0 1 KHAF CO[C@H]1CC[C@H](NC[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)CC1 254134044 IHLLUUVHYRQMCS-YHBXUWTPSA-N 528.097 3.650 0 1 KHAF CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1[C@@H](C)C1=NC[C@@H](C)CC1 257439815 HVBLJFJOQGJVJC-CYEPVHPQSA-N 617.824 3.799 0 1 KHAF CC(C)(O)/C=C/C[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 257477217 LTAMPOZNZZLEID-KFUPSZESSA-N 502.692 3.750 0 1 KHAF endogenous,in-man C[C@H]1CC[C@H](Cn2c(N3CCO[C@@H]4COC[C@@H]43)nc3cc(-c4noc(=O)[nH]4)nc(-c4cncc(Cl)c4)c32)CC1 261166405 SAPPEHHVJFYKBB-WWLNLUSPSA-N 552.035 3.920 0 1 KHAF 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)C2=NN3C(=O)O[C@@]1(C)[C@H]3[C@H]2C 299808570 UQSHYVRRNHKBAX-QJGROEINSA-N 593.762 3.732 0 1 KHAF Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)nn2c(O)c1C 299864604 MPWCOUHIIAYSFP-SFHVURJKSA-N 511.526 3.809 0 1 KHAF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)c(F)c(F)c4[nH]3)cccc12 586934239 DJODRWRDDCUVLW-OAHLLOKOSA-N 507.950 3.609 0 1 KHAF CC[C@H](C)[C@@H](NC(=O)CCc1nc2ccnc(Cl)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587205364 QETVKHSETDEZHX-GMBGOVJBSA-N 567.046 3.633 0 1 KHAF CCCS(=O)(=O)Nc1ccc(F)c([C@@]2(c3c[nH]c4ncc(Br)cc34)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)c1F 587291438 QOYAVZXWYVPIMG-PFHYFMICSA-N 874.666 3.908 0 1 KHAF Cc1ccc(Cl)nc1C1(c2nc(Cl)ccc2C)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 587291510 QHBTVHPPZCTGHV-BKIHGTPYSA-N 697.524 3.553 0 1 KHAF COc1cccc2c1[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@H]2CCCCO2)[C@H](C)O1 587577155 JFWXXBFRNACOLW-VWIBRIQSSA-N 839.847 3.932 0 1 KHAF COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)C[C@]21c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3 961776789 MCSLMJUBCZGHOR-MHZLTWQESA-N 527.643 3.648 0 1 KHAF COC(=O)C[C@H](C(=O)OC)[C@]1(c2cn(-c3ccc(OC)cc3)nn2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962631769 KXYSLVZFRIPXPW-RZZNCETPSA-N 581.673 3.619 0 1 KHAF CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)COc2ccc([C@]3(C)N[C@H](C(=O)O)Cc4c(C(F)(F)F)cc(F)cc43)cc2)CCO1 962705628 OCIJARQIRCKJMR-WMQVBLFHSA-N 625.616 3.838 0 1 KHAF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963796503 RSEILQGFMVTJKA-UUWRZZSWSA-N 661.733 3.582 0 1 KHAF O=C(Nc1cn(CC(=O)N2CCN3CCCC[C@@H]3C2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 1772631254 UHDIWTQAWYAUIT-GOSISDBHSA-N 585.015 3.797 0 1 KHAF C[C@@H]1[C@H](O)CC[C@@H]2C[C@H]([C@@H]3CCCCCC[C@](O)(CC(=O)O)CN[C@@]4(C)C[C@@H](N)N[C@@H](Cc5cccc(c5)C3)C4)CCN21 2356300988 PKCWFUHULLUCCM-AGVXWJOOSA-N 598.873 3.957 0 1 KHAF COc1cc(C[C@H](CO)[C@H](O)C[C@H](CCc2ccc(O)c(O[C@@H]3CCC[C@H](CCCO)C3)c2)OCO)cc(OC)c1O 2356357882 LXCRGRYAZILGCF-ZKPBLSLZSA-N 592.726 3.695 0 1 KHAF CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O 2356360789 OCAKYIVHDCLMKZ-IVGRDZKBSA-N 720.812 3.810 0 1 KHAF COC(=O)C[C@@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)[C@@]1(O)[C@@H]2OC(=O)C(C)C 2356399767 GPHFVBZMTPYLKJ-RXAJALSASA-N 658.741 3.626 0 1 KHAF CCCCCCC(=O)O[C@H]1[C@H](OC(=O)C(=Cc2ccc(O)c(OC)c2)C[C@@H](CCO)c2cccc(CCO)c2)[C@@H](O)O[C@@H](C)[C@H]1O 2356655637 JMNYPWAICLKSSV-VZKBGTBTSA-N 644.758 3.767 0 1 KHAF CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H]([C@H](C)[C@H](O)C(C)=C[C@@H]3CC[C@H](O)[C@H](O)C3)CC1=O)[C@H](C)C[C@H]2OC 2356698768 NJZNUCGWWSVYKU-GJWWJRJESA-N 777.993 3.819 0 1 KHAF CN[C@H](C)C(=O)N[C@H](C(=O)N1CC[C@]2(C)CC[C@@H](NC(=O)c3cccc4ccccc34)[C@@]12C)C(C)(C)C 2356741515 VBQJWOFQCTULPN-MQJOEQAESA-N 506.691 3.868 0 1 KHAF CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)N3CCOCC3)ccc1O2 768139 ANUVNOPMUFTHIB-CUBQBAPOSA-N 579.669 3.824 0 1 KHAF Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 3976347 DRZLAUYXLXUZDX-BCQCSXDESA-N 587.708 3.842 0 1 KHAF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1Br 4042003 UIZZOJBKMLTTQF-GMAHTHKFSA-N 520.424 3.777 0 1 KHAF CN(C)c1ccc(C2=NO[C@@H](c3cc(Br)ccc3F)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4042989 KUMPEUZXMHQTHP-VWNXMTODSA-N 531.426 3.875 0 1 KHAF COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1-c1cc2c(cc1[C@@]1(C)OCCS1)OCO2)C(=O)OC 5833331 IEWNSBIWRVXBKO-SANMLTNESA-N 532.567 3.774 0 1 KHAF O=C(O)C[C@H](NC(=O)[C@@H](NC(=O)C(=O)Nc1cccc2ccccc12)c1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F 26638676 FMWURLOLTAABCU-CUNXSJBXSA-N 625.531 3.800 0 1 KHAF O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)Oc1cncs1 26723397 LGAXXBPDVKYGGT-KREIVDRMSA-N 567.664 3.693 0 1 KHAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(=O)Cc1ccccc1 29126786 BVKVCRMHPKHTQC-PMERELPUSA-N 510.546 3.756 0 1 KHAF CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCc1ccccn1 29475388 QKAZGQOMMMGHDC-AGEVTBPVSA-N 573.823 3.690 0 1 KHAF O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1 40428667 JFUVFUCRMGFVPT-UHFFFAOYSA-N 514.943 3.736 0 1 KHAF COc1ccc(OC)c(Nc2nc3c(s2)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]3CC(=O)NC2CC2)c1 43553257 MGFHLUDWZZFZRH-VPIWYEHESA-N 515.676 3.988 0 1 KHAF biogenic CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@H](C)c1ccccc1 49592930 OLFGJSPMJIHIKO-RHLBUIFLSA-N 681.875 3.791 0 1 KHAF Cc1ccc(CSC[C@@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 49898669 HZKRSTZRJKQEIP-MLMSKLGMSA-N 726.987 3.539 0 1 KHAF COC(=O)C1=C(OC(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc2)[C@@H](C(=O)OC)[C@@]2(O)[C@@H](C(=O)OC)[C@H](C)C[C@@H]1[C@@H]2C(=O)OC 82190232 VDPXKDZEFBPOEN-JWTLCJCFSA-N 641.069 3.619 0 1 KHAF CC[C@@H](COC)NC(=O)Cn1nc(C2CCC2)c2c3c(c(=O)[nH]c21)CN(C(=O)[C@H](CC)c1ccccc1)CC3 82201202 DCXXJGZGSREHFF-FCHUYYIVSA-N 533.673 3.612 0 1 KHAF 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CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCc4ccccc4C3)O[C@H]1CO2 95889219 WAFCOUUDAOUKAY-NOOIUNMQSA-N 505.615 3.781 0 1 KHAF COc1ccc(C(=O)Nc2ccc(N(C)S(C)(=O)=O)c(OCc3cc(OC)ccc3OC)c2)cc1 96907104 LNDXEXUTQMQCLA-UHFFFAOYSA-N 500.573 3.940 0 1 KHAF CN(CC(=O)N1C[C@@H](OCc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1)C(=O)c1ccccc1 104587499 MDAOJVMEDSKEGI-RWSKJCERSA-N 585.745 3.962 0 1 KHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N[C@@H](C)C(=O)OC[C@@H]2CCCN2C)cs1 104942039 PLYHRZYKNUAUBW-FPOVZHCZSA-N 551.669 3.955 0 1 KHAF COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C(N)=O)c2)n1 138498414 GAGZRFHIHVBZHU-UHFFFAOYSA-N 544.534 3.963 0 1 KHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCOC4=C(c5ccc(Cl)cc5)C(=O)OC4)CC3)cc21 169332052 NJOUTMCFSFMRJP-UHFFFAOYSA-N 555.990 3.619 0 1 KHAF CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](NC(=O)OCc2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C 169368196 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YXQPPECNDBSXHM-UHFFFAOYSA-N 518.595 3.563 0 1 KHAF C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)Cc2cn(Cc4cccc(O)c4)nc2C[C@H]1C[C@H]3O 253637417 IHSFIXYDCGBFTD-CYFBULQGSA-N 593.765 3.769 0 1 KHAF C[C@@H]1[C@H](O)[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 255272326 UWWGZMSHJHKCOS-LOUODFIGSA-N 504.708 3.629 0 1 KHAF CO[C@@H]1C=C2[C@H](CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@H]([C@H](C)CCC=C(C)C)[C@@H](O[C@H]4O[C@@H](COC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)C[C@]3(C)[C@H]12 257510876 PEVRNEDRRNBORS-MDQJEWEHSA-N 809.047 3.789 0 1 KHAF endogenous,in-man C[C@H](NC(=O)N1CCOCC1)c1ccc(O[C@H]2CCN(c3ccc(OC[C@H]4CC4(F)F)cn3)C2)cc1 261070934 ABRJLBLWRFQFJP-NOXFTYBFSA-N 502.562 3.876 0 1 KHAF CNC(=O)c1cc(OC)ccc1CC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(-c4cc(C)ncn4)ccc31)C2 299863328 KYKBYZPNOABCDQ-GDLZYMKVSA-N 539.680 3.975 0 1 KHAF CSCC[C@@H]1C(=O)Nc2ccc(C)cc2C(=O)N1[C@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 299877450 HHZHBIUASIGDOM-ZDJNHPEVSA-N 552.741 3.522 0 1 KHAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7nc(Cl)c[nH]c-7n6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914025 TWOWIQUWQNEJFV-UODLPSGLSA-N 605.176 3.863 0 1 KHAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H](C)O)cc1 586935720 GEADPSNOARLXAS-BJOHPYRUSA-N 524.315 3.633 0 1 KHAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(I)cnc(Cl)c4[nH]3)cccc12 586941605 LHFZFWGEPNOLGH-UHFFFAOYSA-N 541.802 3.914 0 1 KHAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(Br)c(OCC(C)C)cc4[nH]3)cc2)CC1 586956360 HWXAWGQAAMHJSB-UHFFFAOYSA-N 535.464 3.880 0 1 KHAF O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587046064 UWDBPIVJNKXJEM-UEMWQVMZSA-N 841.450 3.501 0 1 KHAF COC(=O)c1ccc2nc(CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)[nH]c2n1 587223942 OTCHWYDROUCDCB-FQLXRVMXSA-N 634.693 3.626 0 1 KHAF 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)cc1OCc1cccc(C)c1 587304647 AVCBFLWGKNYMRU-QPBKTWBUSA-N 672.683 3.533 0 1 KHAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(C(F)(F)F)c(F)c1F 961952267 PTOGMOMUILIJPB-HWBMXIPRSA-N 561.507 3.765 0 1 KHAF COc1ccccc1OC(=O)CNC(=O)Cc1ccc([C@@]2(c3ccc(C)cc3)NCCc3c(C)ccnc32)n1C 963078137 XFGDWXQVFQJTJD-JGCGQSQUSA-N 538.648 3.747 0 1 KHAF CCOC(=O)[C@H](C(C)=O)[C@]1(c2ccccc2NC(C)=O)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963179484 KYYQACDNRUMVQJ-AWRGLXIESA-N 540.922 3.928 0 1 KHAF Cn1cc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1 1772654039 QZVPASCXOZMLLK-QYBDOPJKSA-N 588.587 3.837 0 1 KHAF CN=c1nc2c(O[C@H]3CCOC3)cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c(C)[nH]1 1857633080 DVLVYFPEVHXTKT-SFHVURJKSA-N 557.579 3.719 0 1 KHAF CN1CCN(C/C=C/C(=O)Nc2cc3c(N4CCCc5ccccc54)ncnc3cc2O[C@@H]2CCOC2)CC1 1857746815 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C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)Nc1ccccc1F 95717313 BYTFCXQENXHTSJ-BXTJHSDWSA-N 544.443 3.521 0 3 KHAF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)[C@H](N)CC(=O)O)c1 3952259 FQLSJBIFAGFAMH-FGZHOGPDSA-N 521.445 3.572 0 1 KHAF CN(C)[C@@H]1CC[C@H](N2CCC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1 3986207 NLIYRTKVNAIJQT-OZTAZYLFSA-N 565.658 3.999 0 1 KHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc(N)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 5732577 DJTWCPJMHSYCEW-DLTDCEFJSA-N 519.506 3.553 0 1 KHAF O=C(OC[C@@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](O)[C@@H]1F)c1ccccc1 8686157 ACYQQEYVOTUDSR-JRSPQFNFSA-N 581.560 3.767 0 1 KHAF CCOC(=O)CCN1C(=O)[C@H](NC(=O)Nc2cccc(OC)c2)N=C(c2ccccc2)c2ccccc21 13732610 WUFKOEJNDDCQJA-SANMLTNESA-N 500.555 3.980 0 1 KHAF COCCOCCN(CCOC)[C@H](Cc1ccc(F)cc1)c1cc2cc(S(N)(=O)=O)sc2s1 13822180 GVVWJYWBLCXJJI-LJQANCHMSA-N 516.682 3.645 0 1 KHAF 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559.572 3.603 0 1 KHAF in-vitro NCCCC[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C(c1ccccc1)c1ccccc1 104358908 USIWVANELFCCFE-MVSFAKPFSA-N 618.178 3.881 0 1 KHAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104397854 JMAUGRQZPLWBBY-KVZCNWPJSA-N 618.797 3.563 0 1 KHAF COc1cc(CNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)cc(OC)c1OC 104570608 BQNNBWCAJRSBTN-IZZNHLLZSA-N 581.710 3.667 0 1 KHAF COc1cccc(CO[C@H]2C[C@H](C(=O)N3CC[C@@H](NC(C)=O)C3)N(C(=O)Cc3ccc(-c4ccccc4)cc3)C2)c1 104622052 IENHXSFPMTXDGQ-WEAWZCMZSA-N 555.675 3.828 0 1 KHAF COc1cc2nc(N3CCC(CNC(=O)CSC(=S)c4ccccc4)CC3)nc(NC[C@H](C)O)c2cc1OC 105135404 MSNBQDCGSPGVLH-SFHVURJKSA-N 569.753 3.881 0 1 KHAF CC(C)[C@@](O)(CO)C[C@@H](O)[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 119275109 DHBRFQPOOWANLV-OTADCYLTSA-N 536.750 3.588 0 1 KHAF in-man 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CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC(=O)/C=C/c7ccccc7)([C@H]5[C@H]6OC(C)=O)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 255259962 PTWXOFVEMDDRDD-IYDSPXDRSA-N 623.787 3.991 0 1 KHAF CC(=O)O[C@H]1C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]2(C)[C@H]1[C@@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C[C@@H]1[C@H](O)[C@@H]3O 255274329 VXYHQHOVSPABTG-PRSCXDRVSA-N 506.724 3.945 0 1 KHAF CC(C)(O)/C=C/C[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 257477216 LTAMPOZNZZLEID-IBJGWSEESA-N 502.692 3.750 0 1 KHAF endogenous,in-man CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)C(C)C)cc1 586932558 GYCZYPXOJWEJKQ-VWLOTQADSA-N 506.632 3.706 0 1 KHAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)cc(OC(F)(F)F)cc2[nH]1 587180682 WWRSHTIVSUPMSZ-UHFFFAOYSA-N 531.026 3.927 0 1 KHAF COc1cccc([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)c1OCc1ccc(Br)cc1 587282746 RCTFTOUDZMFVLI-KQIFFABSSA-N 737.552 3.987 0 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0 1 KHAF COc1ccc2c(c1OC)[C@](CC(=O)C(F)F)(c1ccn(C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772814 AIETYTOGEQGXJK-NDEPHWFRSA-N 536.535 3.654 0 1 KHAF NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)c(=O)oc2c1 1772614499 GUBQATJTSYUEKO-UHFFFAOYSA-N 526.395 3.990 0 1 KHAF O=C1NC(=O)[C@H](Cc2nnc([C@H](NC(=O)C3CC3)c3nc4c(F)cc(-c5ccccc5)cc4s3)o2)S1 1772636239 GETGECSTAIGUKE-LPHOPBHVSA-N 523.571 3.995 0 1 KHAF C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-n3cc(C(=O)O)nn3)cc2=O)c2ccnc(c2)-c2c(cnn2C)NC1=O 1772648028 ZEUDFUNISLCCKE-GYCJOSAFSA-N 600.039 3.986 0 1 KHAF COc1ncc(-c2ccc3ncnc(NC4CCN(C(=O)OC(C)(C)C)CC4)c3c2)cc1NS(C)(=O)=O 1857569510 UFEQPWHMNNXSFT-UHFFFAOYSA-N 528.635 3.883 0 1 KHAF C[C@@]12CC[C@@]3(C(=O)O)[C@@H](O)C[C@](C)(CO)C[C@H]3C1=CC[C@H]1[C@]2(C)C[C@@H]2C=C[C@H]3[C@H](OCc4ccccc4)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[C@@](C)(CO)[C@H]2[C@]31C 2356666884 GRWNZSXBBPLUMX-ZDTDVRBKSA-N 766.969 3.830 0 1 KHAF CC(C)CC(=O)C[C@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC=C1[C@@]3(C)CC[C@@H](OS(=O)(=O)O)C[C@H]3[C@@H](O)C[C@]12O 2356819540 FCPWQSGXILZCDV-VMFLZRSCSA-N 528.708 3.595 0 1 KHAF COc1cc(CC[C@H](C[C@H](OC(C)=O)[C@@H]2CCCCC[C@H](CO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O 2356830145 JETKPIVVEGKEMV-NICBNDDISA-N 544.689 3.953 0 1 KHAF CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2CCC[C@H]2CN2C(=O)C(=O)NC[C@@H]2Cc2ccccc2)C(=O)C(=O)N1CCc1ccccc1 199210147 KFACJEVOMBHQSO-ZYADHFCISA-N 693.889 3.666 0 3 KHAF Cc1ccccc1N1CCN(C[C@@H](O)Cn2c(C)c(C(=O)c3ccccc3)c(=O)n2-c2ccccc2)CC1 13555964 VMAGTGDEAZSKOW-HHHXNRCGSA-N 510.638 3.670 0 1 KHAF CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NS(=O)(=O)c3cccc(F)c3)c2=O)cc1 25423366 GOFZFMDCMFCFPF-MJGOQNOKSA-N 524.574 3.642 0 1 KHAF biogenic CC(C)(C)NC(=O)[C@H]1CN(Cc2c[nH]c3ccccc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@@H]1O 26997216 ZAFZTRIEIZFEAR-CEAAOUMESA-N 651.852 3.953 0 1 KHAF CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1 27087201 ASYIRYNAWLGIEF-MKOZVTOYSA-N 543.597 3.817 0 1 KHAF CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1cccc(C(F)(F)F)c1 27110033 ROEVOELSKBXYIT-CUNXSJBXSA-N 574.552 3.986 0 1 KHAF CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4sccc4Cl)cn3C)cn2C)cn1C 27312633 CMOOUXMCHLQSCO-UHFFFAOYSA-N 613.144 3.855 0 1 KHAF CCOC(=O)c1nn2c(O)nc3cc(Cl)c(NC(=O)NCc4ccccc4)cc3c2c1C(=O)OCC 29059733 NJIUCTBSQRLCRB-UHFFFAOYSA-N 511.922 3.917 0 1 KHAF COc1ccc(C(=O)[C@H](COC(=O)c2ccc(O)cc2)Oc2c(OC)cc([C@@H](O)[C@H](O)COC(=O)c3ccc(O)cc3)cc2OC)c(OC)c1O 49745877 LMONDGWEAFZUJM-TZFWCWEWSA-N 708.669 3.576 0 1 KHAF biogenic CC(C)N(Cc1cn(Cc2ccccc2Cl)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 64416840 KVJOYIYROUJGRM-DEOSSOPVSA-N 501.969 3.648 0 1 KHAF O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCCCCO 66058876 ZWMWCOFFKCZTIU-UHFFFAOYSA-N 546.712 3.904 0 1 KHAF O=C(C[C@@H]1C(=O)NCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21 71333710 KAMGZRDKXXMMEW-CLJLJLNGSA-N 592.684 3.764 0 1 KHAF in-vivo COc1cc2nc(NCC(C)(C)CNC(=O)c3cnccn3)nc(NCc3ccccc3)c2cc1OC 82119479 YKWKTRVDEUGQMY-UHFFFAOYSA-N 501.591 3.917 0 1 KHAF CC(C)(C)c1ccc(CO[C@H]2C[C@@H](C(=O)NCCOc3ccccc3)N(C(=O)c3cnccn3)C2)cc1 82213648 HHNLECFZSQLOFW-AHWVRZQESA-N 502.615 3.769 0 1 KHAF CCCC[C@H](CC)[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CCSC 82235863 UQJXEUZCNQUOOI-PWWKTKHKSA-N 532.751 3.544 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O 95599816 XCFWJXWRRXWLJG-BVFVYWQFSA-N 566.717 3.872 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1 95836417 YPSMNOUBSPQRPK-PDTFHCFTSA-N 669.845 3.718 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(C)(=O)=O 95845760 OUJIUWARBQHZER-MPCDZSKCSA-N 554.669 3.595 0 1 KHAF COc1ccc(NC(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)C3=O)cc1 95846335 IBFNJHBZCKBINA-IMWIBFENSA-N 541.649 3.609 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)Oc2ccc(NC(=O)c3ccncc3)cc2CC1=O 95846377 VHBTWWCGXCCEDS-JVAFGIKQSA-N 563.630 3.786 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95854901 WUDFXHIRGFPRHM-BIALHBOASA-N 628.679 3.739 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O 95856977 SZFCSSGMYOAHAN-IOKPGSKQSA-N 575.703 3.885 0 1 KHAF Cc1cccc2c1O[P@](=O)(OC[C@H]1O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]1OC(=O)[C@@H](N)Cc1ccccc1)OC2 96902807 AEBLCNKDRLHTKP-KNFVZOGOSA-N 662.430 3.714 0 1 KHAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1cccc(CS(N)(=O)=O)c1 96905633 SAWIAPXBORSMPV-UHFFFAOYSA-N 559.332 3.993 0 1 KHAF CCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O)C(C)(C)C 98084524 QELYXAXAPHVVKT-VDPSFGLKSA-N 843.964 3.894 0 1 KHAF CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6CC[C@@H](C5)O6)nc(N5C[C@H]6CC[C@H](C5)O6)n4)cc3)cc2)CC1 101336355 BTQDPEATCSVQBM-JFKGYSMFSA-N 611.751 3.670 0 1 KHAF O[C@@](CN1CCN(CCCSc2nnc(-c3ccccc3Cl)o2)CC1)(Cn1cncn1)c1ccc(F)cc1F 103237434 IVBFHTTWYCPCDV-SANMLTNESA-N 576.073 3.948 0 1 KHAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1Cc1ccccc1 104360630 ICGXEWAYBAWOFI-RPBOFIJWSA-N 541.092 3.743 0 1 KHAF CSCC[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](C[C@H](C)c1ccccc1)C(=O)NCCN1CCOCC1 104365956 FUVFMTLTJRMJPV-LZYPDUGYSA-N 573.159 3.867 0 1 KHAF CCOC(=O)[C@@H](CCSC)NC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 104399685 UTUQAWSBMBHLET-DHIUTWEWSA-N 576.760 3.700 0 1 KHAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 104497964 RVOHESOGKNXNKA-VSGBNLITSA-N 559.663 3.857 0 1 KHAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCOc3ccccc3)N(C(=O)c3cc(OC)ccc3OC)C2)c1 104620907 NJSUYAOKTAGEMT-AHKZPQOWSA-N 534.609 3.708 0 1 KHAF 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3.603 0 1 KHAF COc1cc2nc(N(C)CCN(C)C(=O)C(N)=O)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 105112916 RAGGOZYRTTZFPO-UHFFFAOYSA-N 556.667 3.661 0 1 KHAF COc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113150457 MEPGYPCCBRRWSI-UHFFFAOYSA-N 501.572 3.865 0 1 KHAF Cc1c(N2CCc3ccccc3C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 116980806 UPNNWBGWNLLCLC-SANMLTNESA-N 502.565 3.908 0 1 KHAF CCCCCCc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1 118338872 MVIGGJLXXAWWJX-PKTZIBPZSA-N 515.743 3.832 0 1 KHAF O=c1c(O)c(-c2ccc(O)cc2)oc2c3c(cc(O)c12)O[C@@]1(c2ccc(O)cc2)Oc2cc(O)cc(O)c2[C@H]3[C@H]1O 156397453 GPBSBBVDERLESN-HGLPBTONSA-N 556.479 3.824 0 1 KHAF CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(S(C)(=O)=O)cc3)CC4)c2)CC1 165819792 JNXLWRXEAUNWCS-UHFFFAOYSA-N 619.147 3.798 0 1 KHAF COC1(OC)C[C@H]2C(=O)N(Cc3ccccc3)[C@H]1[C@H](S(=O)(=O)c1ccccc1)[C@H]2[C@H](C)S(=O)(=O)c1ccccc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c2ccccc2)NC(=O)C=CC[C@@H]([C@H](C)[C@H]2O[C@@H]2c2ccccc2)OC1=O 299808962 DOYAOPOPQXSNML-BZFGMXRUSA-N 576.690 3.826 0 1 KHAF COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@@H]([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@@]76C)[C@H]45)[C@@H]3OC(C)=O)OC[C@@H](O)[C@@H]2O)cc1 299813554 JUAKKOAFAATFKW-ILOJJLRRSA-N 875.062 3.962 0 1 KHAF CCOC(=O)CC[C@H](C(=O)OCC)n1nnc2ccc(Nc3c(C)n(O)c4ccc(Cl)cc4[n+]3=O)cc21 377841455 TWPWDHWHEIACJH-LJQANCHMSA-N 529.961 3.691 0 1 KHAF 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NNLTXVXMGVCNIY-AMSOURPBSA-N 563.695 3.500 0 1 KHAF Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 27188885 BPVVTLJLPXETAY-VGOIEHPVSA-N 588.701 3.951 0 1 KHAF CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N1CCOCC1 28002846 BZNQQPUBAAHLPN-UIOOFZCWSA-N 523.674 3.595 0 1 KHAF COc1ccc(C(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)cc1 28397995 OMEPENINJNEJNC-HHHXNRCGSA-N 618.606 3.655 0 1 KHAF NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)Cc2ccc(cc2)Oc2c(O)ccc(CC(=O)O)c2NC1=O 29412519 NFEHZKXTTYRMHM-IZLXSDGUSA-N 664.671 3.574 0 1 KHAF CC1(C)C[C@@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2cc(Br)ccc2O1 35079530 CEHNSDVQCMHROU-JOCHJYFZSA-N 509.422 3.636 0 1 KHAF CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O 49708670 QRIJZXTXTWTKFX-ZZTWKDBPSA-N 748.966 3.854 0 1 KHAF CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)C(C)(C)C)cc(N2CCCCS2(=O)=O)c1 49723050 MQRBWEORQKOSPA-COFKYPDJSA-N 544.762 3.775 0 1 KHAF O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c(NCCc4cn(Cc5ccc(Cl)cc5)c5ccc(Cl)cc45)ncnc32)[C@H](O)[C@@H]1O 49774287 GFOJZUIGDQGDOQ-YRIIQKNPSA-N 622.513 3.689 0 1 KHAF O=C(CN(c1ncnc2c1ncn2[C@H]1CCCCO1)C1CC1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 49774328 NKMJZWAJKUTFJV-AHKZPQOWSA-N 554.651 3.965 0 1 KHAF COc1ccccc1CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 82196847 WGCIYVGYZCUTAH-YTCPBCGMSA-N 530.665 3.576 0 1 KHAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)N(C(=O)c2cccnc2SC)C1 82198918 GTXNVVOTKKXJFY-CTNGQTDRSA-N 501.649 3.579 0 1 KHAF CC(C)C[C@@H]1NC(=O)CC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)NC1=O 95549880 PZWXDQGRHBKQCT-CHXCTFQWSA-N 804.945 3.568 0 1 KHAF COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(C)(=O)=O)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95782415 XIVCQDXGZVVHDO-CQUCHYGKSA-N 605.798 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COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c(N)c(C(=O)O)cc(Br)c41)[C@@H](C2)C3=O 587416631 BSJCBNQCKCIDRI-ODCWNRFASA-N 506.308 3.974 0 1 KHAF COc1ccc(Cl)cc1C(=O)N1CCC[C@@H](C(=O)NCC(=O)COc2c(F)c(F)cc(F)c2F)C1 621477868 RJCMMQRYZAOCME-GFCCVEGCSA-N 516.875 3.522 0 1 KHAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(C)CC(=O)Nc1ccc(C)cc1Cl 962045732 QGQCDXOBNOPLDH-HEWUYBSCSA-N 577.081 3.584 0 1 KHAF CCOC(=O)c1cn(C[C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)c(C(=O)OCC)n1 962695666 JLWGVFJPFPRKMQ-IBVKSMDESA-N 563.504 3.937 0 1 KHAF CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1[C@H]1NCCc2ccc(C(=O)N(C)C)cc21 962923544 HYEACZAWMBYVCT-VWLOTQADSA-N 525.650 3.739 0 1 KHAF CCOC(=O)Cn1nc(C)c([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1Cl 963149322 UJNBSZAIHOLMKS-HSZRJFAPSA-N 512.994 3.795 0 1 KHAF COc1cc(C)nc(O)c1CN1CCc2c(Cl)cc([C@@H](OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O 1772574831 AARGZKBSIZRPJQ-DEOSSOPVSA-N 552.455 3.528 0 1 KHAF Cc1ccc2nc(NC(=O)CN3CCN(CCN4C(=O)c5cccc6cccc(c56)C4=O)CC3)sc2c1 1857610733 LEUWOHXJBBZOAX-UHFFFAOYSA-N 513.623 3.610 0 1 KHAF CN(CCOc1ccc(C[C@@H]2SC(=O)N(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C2=O)cc1)c1ccccn1 1857618159 MSRIGGOXYSIDFK-SVEHJYQDSA-N 594.644 3.661 0 1 KHAF O=c1cc(-c2ccccc2)oc2c(OCCCN(CCO)CCO)c(OCc3ccccc3)cc(O)c12 1857753977 DIYUYIYPLKCJOB-UHFFFAOYSA-N 505.567 3.800 0 1 KHAF CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]3CC[C@]4(CO)CC[C@](C)(CO)C[C@H]4C3=CC[C@H]12 2356409883 VUBHEJPEVMGDCH-JGSBOVSESA-N 606.841 3.548 0 1 KHAF C=CC1=C(C)[C@H](CC2=NC(=C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@@H]3C(=O)OC)[C@H](CCC(=O)OC)[C@H]2C)NC1=O 2356424326 NSMWSEGKDLQFKI-XXWIJXKCSA-N 658.752 3.645 0 1 KHAF CC=C(C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@H](O)[C@]12O)[C@H]1[C@@](OC(C)=O)(C[C@@H]3C)[C@@]1(C)COC(=O)c1ccccc1 2356479777 CZSCLLXJWRBYHJ-OQJJIZSMSA-N 592.685 3.883 0 1 KHAF COc1cc(O[C@H](CO)[C@H](O)c2cc(OC)c(O)c(OC)c2)ccc1[C@@H]1OC[C@@H]2[C@@H](c3cc(OC)c(O)c(OC)c3)OC[C@@H]12 2356526958 QKFWSIGXJCKLGH-OCYXESMSSA-N 614.644 3.689 0 1 KHAF CC[C@]12c3[nH]c4cc(CCC(=O)N(C)C)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccco1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 72127051 XQKULONFBUZZPG-PYXOYRQQSA-N 710.832 3.692 0 3 KHAF O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Br)cc2)cc(Cc2cccnc2)c1 1482899 YSNQLPNLRJCVLF-UHFFFAOYSA-N 503.418 3.973 0 1 KHAF CCOc1ccccc1C1=NO[C@@H](c2ccc(OC)c(OC)c2OC)[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4153584 IDMITPCZERDIEO-QZYYRZQESA-N 500.592 3.726 0 1 KHAF CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1OC[C@@H](O)C[C@@H](O)CC(=O)O 14967947 RLLOSQNXGYIGTB-YSZBQJHXSA-N 527.593 3.933 0 1 KHAF C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)N1CCOCC1 14972008 RFIOGZCCMRDOHV-AVRDEDQJSA-N 540.608 3.846 0 1 KHAF O=S(=O)(c1ccccc1)N1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 26292646 BLQXIDSIUQQUFD-VWLOTQADSA-N 524.514 3.732 0 1 KHAF COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)Oc3ccccc3)C(C)C)C(C)C)nc2c1 26937176 XINGHNVHERQRII-HVCNVCAESA-N 592.649 3.742 0 1 KHAF CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 27854112 UXFNZCRYDMKXGJ-KAYWLYCHSA-N 547.099 3.829 0 1 KHAF CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3(C)CC3)CN2)CC1 28521338 KCWHWUCNCXDLJF-OZNIXHKMSA-N 597.820 3.687 0 1 KHAF CC(C)S(=O)(=O)N1CCc2cccc(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@H]4Cc5ccccc5CN4)CC3)c2C1 28528425 BHBBFFIOCNUZAL-ROJLCIKYSA-N 664.272 3.527 0 1 KHAF O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(O)CC2)CCCC1)c1cc2ccccc2s1 28711673 OPNLXPYPISMXMS-AREMUKBSSA-N 576.763 3.634 0 1 KHAF CCOc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)N([C@@H](CC)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1 42803786 QRJJCBBIBWLHCC-WDYNHAJCSA-N 614.743 3.728 0 1 KHAF Nc1ccc(S(=O)(=O)N(CCCNCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1 42834563 CCBNADHUJZAKOY-UHFFFAOYSA-N 607.802 3.913 0 1 KHAF COc1cc2c(c(OC)c1OC)-c1ccc(N(C)C)c(=O)cc1[C@@H](NC(=O)c1cccc(CO[N+](=O)[O-])c1)CC2 43067518 HJTMCPPOUTYWGD-QFIPXVFZSA-N 549.580 3.931 0 1 KHAF COC(=O)C[C@](O)(CCCCC(C)C)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4 44405248 DRSNAXRLOVPLKQ-SHHHLKPLSA-N 543.657 3.856 0 1 KHAF biogenic CN1CCN(c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc5c(c3)OCO5)CC4)n2)CC1 49746696 MJTUIJUSFZYMLG-UHFFFAOYSA-N 586.052 3.518 0 1 KHAF CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCN(c3ncnc4ccccc34)C2)C1)S(=O)(=O)c1c(C)cccc1C 66166294 ABPGHPHYGKUEIO-SUYBVONHSA-N 581.783 3.627 0 1 KHAF in-vitro COc1ccc(C2=NN(CCCCCNC[C@H](O)c3ccc(O)c(NC=O)c3)C(=O)[C@@H]3CCCC[C@@H]23)cc1OC 73258803 MZTWQKXZMWWZFH-PLXFJCCSSA-N 552.672 3.824 0 1 KHAF CCCCC/C=C/CC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C 82167039 SSYPTDWNXVDPLN-OPPKWUSPSA-N 519.086 3.857 0 1 KHAF COCCCN(C(=O)COc1ccccc1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 82182005 PTAMUHQJTWMWEA-AREMUKBSSA-N 537.657 3.537 0 1 KHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](C(=O)OCCCCn3cc(F)c(=O)[nH]c3=O)[C@@H](C)Cc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 95612384 CGMRTAQVUOUPAM-BKLSGXAWSA-N 759.784 3.964 0 1 KHAF COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)CC(=O)N2C 95771623 DIKJXQJRGJEYBE-QFIPXVFZSA-N 562.763 3.949 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2O[C@@H]1CN(C)CC1CCCCC1 95821420 XTYMFXBEGHIJAG-MVOZIGHISA-N 530.754 3.628 0 1 KHAF Cc1ccc(S(=O)(=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 95833152 MWVORDADERHYJD-PBDKAQRYSA-N 636.192 3.990 0 1 KHAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4ccccc4)cccc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95835339 FVBMANNWVHBCBY-ISCCLHIJSA-N 596.706 3.880 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95854156 HJOMLBBOYORCSG-NCXSOUSFSA-N 599.681 3.677 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccncc1 95859468 TVGXUMYQELELCU-ISCCLHIJSA-N 508.663 3.953 0 1 KHAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cc(Cl)cc(Cl)c2)O1)N1CCc2ccccc2C1 95887417 RFSVTUPSJXWLCE-VPBXCIAMSA-N 533.452 3.718 0 1 KHAF CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@@H](C)CN(C(=O)Nc1ccccc1F)[C@@H](C)CO 95899183 QUGGTUJVTWBVOW-HOIFWPIMSA-N 516.035 3.666 0 1 KHAF 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@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]12C 96901889 RAOIXCWFXVPJDP-XZFCLIRBSA-N 787.941 3.942 0 1 KHAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H]4O[C@@H]3c3ccccc34)C[C@]21C 101414273 KSRFIRGKIWPAQN-RAFHSIJDSA-N 508.567 3.787 0 1 KHAF COc1ccc(CCNC(=O)CSc2nc3nncc-3c(O)n2-c2ccc(C)c(Cl)c2)cc1OC 101565364 UWFYCGPULTWOTM-UHFFFAOYSA-N 514.007 3.903 0 1 KHAF CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 104365710 VQFDTSCLKQGQIG-RPBOFIJWSA-N 559.132 3.653 0 1 KHAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cc(OCCCN(C)C)cc34)c2)cc1 114347075 YEDBJKRVUNJEML-UHFFFAOYSA-N 528.613 3.932 0 1 KHAF Cc1cc(C(=O)NCC(F)F)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 116815534 GSSCURHTCHTCBR-JOCHJYFZSA-N 548.034 3.941 0 1 KHAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](Oc2coccc2=O)[C@H](O)[C@@H](O)[C@@H]1O 137472305 USBIGJMWUQFZKZ-JWLCMMQXSA-N 534.646 3.959 0 1 KHAF COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1 146079234 QKXDVFSLXYCTMA-UHFFFAOYSA-N 599.614 3.836 0 1 KHAF CCCc1cnc(N2CCC([C@@H]3Cc4c(F)c(C5=CCN(S(=O)(=O)CCCO)CC5)cc(F)c4O3)CC2)nc1 169337196 ZVYNOWNEQAVZAL-VWLOTQADSA-N 562.683 3.729 0 1 KHAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(Br)c1 169360441 YMBYLURKHCJQCQ-XQBPLPMBSA-N 521.433 3.518 0 1 KHAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@@](O)(C(F)(F)F)CC1 169699451 PPLAKJPFNVICKG-FQEVSTJZSA-N 516.496 3.940 0 1 KHAF COc1cc(N2CCNCC2)ccc1Nc1nc(Cc2c(Cl)cccc2Cl)n2c(C)nnc2c1C(N)=O 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CC(C)=CCOc1cc(Br)ccc1[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 587281471 GXKJDKYOIYSBAE-NSBDNBHFSA-N 685.520 3.745 0 1 KHAF C[C@]1(COc2ccc3cc(Br)ccc3c2)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 587282987 RSNHJUJVAYYICW-HJSWHDQHSA-N 695.515 3.649 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(Cl)cc2)(C2CCCC2)[C@H]1[C@@H](c1ccc(O)cc1)O3 587284511 GRQXSDSBSQAKSN-ZUKCZQLWSA-N 625.070 3.635 0 1 KHAF Cc1cc(OCc2ccccc2)cc(C)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 587308131 QOOYXIBIBTXEFR-FKHDBAIDSA-N 656.684 3.833 0 1 KHAF CSc1ccc(-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)c(O)c2)cc1 587313264 GRCGGVJMFHGENI-XJSBJYOESA-N 660.697 3.732 0 1 KHAF COC(=O)c1nnn(C[C@]2(c3ccc(OC)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC 587343770 VHPXYICHTJFALC-RNWIMVQKSA-N 561.522 3.659 0 1 KHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C3[C@@H](O)C[C@H]4[C@@H]5CC[C@](O)(C(=O)CO)[C@@]5(C)C[C@H](O)[C@@H]4[C@@]3(C)CC2)N1 587823992 YCERIEZWQAZLBP-DPLLNKOKSA-N 592.546 3.515 0 1 KHAF CCOC(=O)C1=C(N)OC2=C([C@@H]1c1ccc(OC)cc1)[C@@]1(CCC2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963665077 FZHULPRESWIXNB-GJNODSQSSA-N 653.732 3.908 0 1 KHAF COC(=O)[C@H]1[C@@H](C(=O)CC[C@H]2[C@H](C)OC(=O)[C@@H]2C)CC=C2C[C@@H](O[C@H]3C[C@@H](OC)[C@@H](OC(C)=O)[C@@H](C)O3)CC[C@@]21C 1857754674 DALOVBDXSHJNJU-LTOQXKJESA-N 578.699 3.926 0 1 KHAF CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@@H](O)C[C@H]2OC(=O)C=Cc1ccccc1 2356450456 VUHNOTKLJFCHFO-HRCRANHDSA-N 580.674 3.869 0 1 KHAF COCC1=C(C)C[C@H]([C@@H](CO)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](OS(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O 2356605120 ULBCDFQMEHBPLS-UJYSAADBSA-N 566.713 3.819 0 1 KHAF 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COCCCN(C(=O)c1ccccc1F)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N(C)C)cc21 2491709 KOJUIEUMEGUFAY-RUZDIDTESA-N 525.621 3.911 0 1 KHAF CC[C@@H]1C(=O)N[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)[C@@H](C)[C@@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[C@H]1C 8551908 VKGRRZVYCXLHII-UZCFKBPNSA-N 596.769 3.991 0 1 KHAF endogenous,in-vitro CCCCN1CCN(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)CC1 14978232 LFSMDCYQBOCYQC-UHFFFAOYSA-N 503.694 3.608 0 1 KHAF CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)C[C@H](C(C)C)[C@@H](c1c(O)c(C=O)c(O)c(C=O)c1O)O2 15263364 XMFVAROFHCTEDT-RYZVSIALSA-N 500.500 3.829 0 1 KHAF biogenic Cc1cc(O)c(Cc2ccc(=O)[nH]c2)cc1Oc1c(I)cc(C[C@H](N)C(=O)O)cc1I 27078679 FNZYJKYPSSLXCI-KRWDZBQOSA-N 646.219 3.936 0 1 KHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N[C@H]1CN3CCC1CC3)C2 27318992 RRGFYPFFXNYKFX-FMBZFGSYSA-N 554.801 3.885 0 1 KHAF CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1 27322281 QANSRACKNFOXFE-RNXOBYDBSA-N 578.666 3.586 0 1 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CC(=O)N1CCC2(CC1)C[C@H](N(C[C@@H]1CCCO1)C(=O)c1ccccc1F)c1cc(C(=O)NCCCN3CCN(C)CC3)ccc1O2 165651692 JKRXSGHLHISQHB-IUDBTDONSA-N 649.808 3.719 0 1 KHAF CO[C@H]1/C=C/C=C(\C)C(=O)Nc2ccc(O)c(c2)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 169292537 FOTHSRVGKSQOSD-AWWVQXFYSA-N 516.635 3.853 0 1 KHAF 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@]2(C)CC(C)=C(O2)[C@H](C)C(=O)[C@]1(C)OC 169303120 KKTOSBVFNPKTOM-KEABWCEISA-N 727.933 3.755 0 1 KHAF CCOc1ccccc1[C@H]1[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C(=O)C(=O)N1CCCC[C@@H](NC(C)=O)C(=O)O 169693730 IFNXYXDCTLVKRP-NHTMILBNSA-N 592.476 3.537 0 1 KHAF O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](CO)c3cccs3)s2)s1)[C@@H](CO)c1cccs1 169697974 FQLQAQOMTPBKSN-KBPBESRZSA-N 564.740 3.507 0 1 KHAF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299887117 YHZSHMJPLJEUGU-JFQCRCIKSA-N 515.563 3.626 0 1 KHAF 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CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CSCc1ccccc1 104359223 FUAOCXXGJGPVLJ-ZEQRLZLVSA-N 559.132 3.653 0 1 KHAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CN(C)C(=O)c1ccccc1 104503882 HAQOJFTVRNPUOD-WUFINQPMSA-N 543.664 3.703 0 1 KHAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)N2CCC[C@H](C(=O)OCCN)C2)cs1 104936123 OSAUTOYPQKIUNU-FQEVSTJZSA-N 537.642 3.554 0 1 KHAF COc1cc2nc(N3CCN(CCNC(=O)CCOc4ccc(F)cc4)CC3)nc(NCc3ccco3)c2cc1OC 105127003 RTNOWSANMPMJHL-UHFFFAOYSA-N 578.645 3.699 0 1 KHAF CCN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4cn(C)cn4)c(F)c3)c2C1=O 142203882 WAZMSHPGXJSZTA-HDICACEKSA-N 564.622 3.661 0 1 KHAF COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc(C)cc(C)c3NC(=O)[C@H]2CCCNC(=O)OCc2ccccc2)cc1 164615675 RQUIHXMUDNHRRS-ZQWAWDFXSA-N 671.795 3.971 0 1 KHAF Cc1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)N(CCCN3CCCC3)C(=O)[C@H]24)c1 169300831 VTFAPNOQYZVXIG-NXTQOMGESA-N 548.728 3.511 0 1 KHAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](CO)c3ccccc3)s2)nn1 169698197 HQZPSEQEPZPSJV-QFIPXVFZSA-N 516.627 3.789 0 1 KHAF CN1CC(C)(C)Oc2nc(N3C[C@@H]4CC[C@H](C3)O4)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)c2C1=O 205348786 AZWDHGOIOPPVDX-OYRHEFFESA-N 529.601 3.793 0 1 KHAF CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)[C@H]1OC(=O)/C=C/[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@H](O)C[C@@]2(OC)O[C@@H](C[C@H](O)[C@@H]2O)C[C@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)/C=C/[C@H]1C 255287250 ZKQAGHSYEYKUBI-SJJLUNCTSA-N 986.339 3.589 0 1 KHAF CC(C)[C@](O)(CO)CC[C@@](C)(O)[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 257503107 OJSRRWGKHAMIDB-LQYKCMFDSA-N 538.766 3.979 0 1 KHAF endogenous,in-man N=C(N)NCCC[C@@H]1N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)CN=C(O)[C@@H](Cc2ccc3ccccc3c2)N=C1O 328577336 QIZZLDFGVSXENK-BPXGVECKSA-N 702.769 3.729 0 1 KHAF in-vitro Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1 587181919 IBBCGRZJDCXROQ-MRXNPFEDSA-N 617.473 3.880 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CC4(CCN(Cc5ccccc5)CC4)Oc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 587301627 JBLVBTGSTDHHSI-XPXIYPGASA-N 723.775 3.609 0 1 KHAF CCCCC[C@]1(CC[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)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 587319365 NRNJUWUTTUYXMT-PFKBQSCXSA-N 768.853 3.763 0 1 KHAF COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347126 SYHGZEVDOZERRT-HJHXAGFFSA-N 547.535 3.506 0 1 KHAF COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1-n1c(O)c(C)c(C)c1O 587946901 YUVCXMJURMNZHF-UHFFFAOYSA-N 532.536 3.679 0 1 KHAF COc1cc(C(=O)N[C@H](c2nc(C(=O)NCC3CCC(N)CC3)cs2)C(C)C)cc(OC)c1OC 1772579297 KVPOIDBWIVMQOB-GRXDXKALSA-N 504.653 3.543 0 1 KHAF CCOC(=O)O[C@@H](CC)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1 1772601522 XTKBKDFZXZYCQE-VWNXMTODSA-N 573.658 3.925 0 1 KHAF COCC[C@@H](C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1 1857549877 IOSZYCYVGXOZKK-QRQCRPRQSA-N 507.008 3.895 0 1 KHAF COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2cc(F)c(CN3CCN(C(C)C)CC3)c(F)c2)c1 1857745132 BGKLEHNDEIFNFW-UHFFFAOYSA-N 602.708 3.594 0 1 KHAF C[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cn(CCCn2nc3c(Br)c(Br)c(Br)c(Br)c3n2)nn1 1857768544 KFYUYSCIXAEPNM-LLVKDONJSA-N 794.101 3.516 0 1 KHAF COc1cc([C@H]2COc3cc(O)c4c(c3[C@@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O 2356351664 CQKFCIAEBWWLPA-XHCCPWGMSA-N 510.539 3.557 0 1 KHAF COc1cc(CC[C@H](O)C[C@@H](CCc2ccc(O)c(OC3CCCCC3)c2)OCO)cc(OCO)c1O 2356375728 JOUFYCLXSWTQII-JTHBVZDNSA-N 520.619 3.798 0 1 KHAF CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@H]1c1ccccc1 2356478772 QZLSSRAQRFGBOT-KNUMEIEKSA-N 685.825 3.941 0 1 KHAF COC(=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 2356479159 FUUKVKKUBFPWND-GNOCBOLCSA-N 778.977 3.702 0 1 KHAF CC(=O)O[C@@H]1C[C@@]2(C)C=C[C@](O)(CCC(C)C)[C@]3([C@@H]1C(C)(C)CC[C@H]3O)[C@@]2(O)CCC1=CC(=O)OC1 2356734210 YAIIXHLXSPNJIR-DQPSXZTQSA-N 504.664 3.843 0 1 KHAF CC(=O)O[C@H]1C[C@@H](C(C)C)[C@@H]2[C@@H]3O[C@@H](C=C(C)[C@H](OC(C)=O)CC[C@]3(C)OC(C)=O)[C@H]2[C@@]1(C)OC(C)=O 2356808479 YVNWVUOYWUEQCR-OFCZKTQZSA-N 522.635 3.909 0 1 KHAF CC[C@@H](C)[C@@H](NC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O)C(=O)O 2356819765 FEXHCONWLZMXHC-BRSXELETSA-N 521.739 3.980 0 1 KHAF O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NS(=O)(=O)Cc1ccccc1 2356866846 WHWLBRMELBADLH-ZGFBMJKBSA-N 510.568 3.682 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 95568320 CUSMSBFNEHNGNQ-UXWDXCIHSA-N 521.662 3.727 0 3 KHAF CC(C)C[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787417 ZLHGYKPOXUEOBW-IZZNHLLZSA-N 541.092 3.599 0 1 KHAF COc1cc(C)ccc1S(=O)(=O)NC(=O)[C@H](c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(=O)O)ccc12 1487555 RXNZJEAMURXNLG-RUZDIDTESA-N 536.562 3.559 0 1 KHAF CCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCc1ccccc1C 3941127 POIJPWBGRRKOEC-PIZZNKLWSA-N 589.758 3.962 0 1 KHAF COc1ccc2c(c1OC)C(=O)N(CCc1ccccc1)[C@@]2(O)Cc1cc2c(cc1CCN(C)C)OCO2 15219487 HFYGXQFCFQNRAX-SSEXGKCCSA-N 518.610 3.623 0 1 KHAF biogenic CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1 28001490 KRJZRSZIDUORFM-KCHLEUMXSA-N 662.690 3.701 0 1 KHAF COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(C)cc5)cc4)CC3)nc(N)c2cc1OC 28459331 RDGBBKRHZQSWBP-UHFFFAOYSA-N 519.627 3.716 0 1 KHAF COC(=O)C(C)(C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1 28520353 YMALEKBIOOKILD-BAGGVQQSSA-N 541.549 3.845 0 1 KHAF CS(=O)(=O)c1ccc(Cn2c3c(c4cc(S(C)(=O)=O)cc(Br)c42)CC[C@H]3CC(=O)O)cc1 36190391 WTJBJWWHAGOADR-AWEZNQCLSA-N 540.457 3.764 0 1 KHAF CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)O[C@@](C)(COc1ccc(C(=N)N)cc1)CN2C 40862670 DGZFABMGTRRPRQ-GDLZYMKVSA-N 516.598 3.847 0 1 KHAF CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 49833585 MWCQAFKRDJYAQP-ZYOXRPPDSA-N 674.864 3.657 0 1 KHAF in-vivo C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1 58581797 HRCZMIYCTNBPAO-FWGANANOSA-N 620.816 3.636 0 1 KHAF Cc1ccc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)OCCOCCN(C)C)co2)cc1 82071715 RNQJFGPGBWUMPY-XMMPIXPASA-N 511.644 3.803 0 1 KHAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc(F)cc3)n2)CC1 82136338 IPTPTAZRZWYFTE-UHFFFAOYSA-N 501.484 3.900 0 1 KHAF CCCCC/C=C/CC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C 82167094 CIBLAPIJALMFGT-VMBGAJFMSA-N 519.086 3.857 0 1 KHAF CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNCc2ccnc3ccccc23)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 95551532 SDKVZRKMZHTGSY-KSMUHEOESA-N 789.068 3.728 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1 95599590 CICPSEDQNPFERO-DFIYOIEZSA-N 586.736 3.862 0 1 KHAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)NC1CCCCC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95687134 SHRDOBJNMBHJCT-KHCICDEESA-N 502.656 3.883 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2ncc(/C=C/c3ccccc3)cc2C1=O 95700348 PQWYLCQFILHOQT-AJMCINRFSA-N 553.656 3.932 0 1 KHAF COc1ccc(CN(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95847506 LGUMKYWFSLDUNH-SYZUXVNWSA-N 567.708 3.848 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccs1 95861149 JPZMYZYMPPFYAW-CJYOKPGZSA-N 624.785 3.962 0 1 KHAF CO[C@@H](CN(C)S(=O)(=O)c1cccc(Cl)c1)[C@H](C)CN(C(=O)Nc1ccccc1F)[C@H](C)CO 95899177 QUGGTUJVTWBVOW-YVHKJVDXSA-N 516.035 3.666 0 1 KHAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc5c(c4)CCNCC5)nc23)c(OCC(F)F)c1 96169870 RJHRDUJEFJMNON-UHFFFAOYSA-N 513.570 3.876 0 1 KHAF Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1 96270644 PJQVRCVOTATLHM-UHFFFAOYSA-N 574.690 3.640 0 1 KHAF Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H](c2c(O)c3cc(F)ccc3oc2=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 103237747 MYMLBZDWCBZOLE-XMMPIXPASA-N 579.588 3.959 0 1 KHAF COCCOCCOCC(=O)NCC(C)(C)CNc1nc(NCc2ccccc2OC)c2cc(OC)c(OC)cc2n1 105137102 NIXLWKASKFJZAN-UHFFFAOYSA-N 585.702 3.502 0 1 KHAF 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)C[C@H](OC(C)=O)[C@@]43O)C2)O[C@@H](C)[C@@H]1O 118916800 YQCLSYFWKVFYNT-QWYPPCTISA-N 576.727 3.681 0 1 KHAF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H]1c1cccc(Cl)c1Cl 169712083 VMFWHEWSJNDQDR-AZUAARDMSA-N 551.404 3.960 0 1 KHAF COCCOC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@H]1c1cccc(Cl)c1Cl 169712097 ZJXYHGZUSHIQDW-UNMCSNQZSA-N 595.457 3.977 0 1 KHAF Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(N[C@H](C)C(=O)OCCCc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]c1=O 195098716 BCSIKWCIVBYRTN-XEDXMECNSA-N 569.551 3.656 0 1 KHAF CC(C)NCCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12 203730215 SGIRLQWLFAGCSA-JTJYXVOQSA-N 578.099 3.888 0 1 KHAF COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@@]5(C)O[C@@]6(C[C@H](OC(C)=O)[C@]7(C)[C@H](CC(=O)O[C@H]7c7ccoc7)[C@@]6(O5)[C@H](OC(=O)C(C)C)[C@]3(O)[C@H]2OC(=O)C(C)C)[C@]14C 255285401 YUZDSILRXZROGW-JAIOTZIASA-N 758.814 3.682 0 1 KHAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CO[C@@H]3OC[C@@H](OCc4ccccc4)[C@@H]23)cc1 261145841 NVPCFRRKQWRDBN-XQBMAHTHSA-N 668.809 3.997 0 1 KHAF COc1ccc(OC)c(C(=O)N2C[C@H](OCC3CCCCC3)C[C@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c1 299875406 CWSOBDIZJFIOTQ-HYZYYIOASA-N 524.658 3.604 0 1 KHAF CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@]1(C)O 473126181 ZKHBROAKTHLSDB-XMHNGFDVSA-N 512.599 3.511 0 1 KHAF COc1ccc(COc2ccc(Cn3cnc4cc(-c5noc(C6CCNCC6)n5)cnc43)cc2OC)cn1 473215505 UFOSAOVNENJKCZ-UHFFFAOYSA-N 527.585 3.988 0 1 KHAF 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)c1Sc1ccccc1 587288602 KIIDWORWXSGCMY-GKRNSYQQSA-N 702.660 3.541 0 1 KHAF CCCOc1ccc2ccccc2c1[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 587305840 CGFNZCGINSHASG-SEECOPSQSA-N 630.646 3.579 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4-c4cc5ccccc5cc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 587312403 OLOMJHJDXHGGOZ-WYZDAUGKSA-N 646.648 3.973 0 1 KHAF CO[C@@H]1C[C@@](O)([C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)[C@@H]([C@H](O)C(=O)c2ccccc2C)O1 587410153 VNDLBHVEDKIOKF-URJKEXKJSA-N 531.605 3.791 0 1 KHAF 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CC=C(C)C(=O)N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]1(O)[C@H]2O 2356541594 VRXIZYQZACJUDE-KXWZKFKMSA-N 628.722 3.993 0 1 KHAF CCCC(=O)O[C@@H]1C[C@H]2C[C@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@H]3CC(=CC(=O)OC)C[C@@](O)(O3)C(C)(C)C=C[C@H]3CC(=CC(=O)OC)C[C@@H](C[C@@](O)(O2)C1(C)C)O3 2356660885 UYHQBUSZLQOCRF-FWRPOCIKSA-N 794.932 3.626 0 1 KHAF COc1cc2[nH]c3c(c2cc1OC)CCN[C@@]31CC[C@]2(C[C@@H]3NCCc4cc(OC)c(O)c2c43)C[C@H]1OC 2356784758 PYRCODHRAYBZGZ-SSOXYSKKSA-N 519.642 3.968 0 1 KHAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)OC[C@H]23)ccc1O[C@@H](CO)[C@@H](O)c1cc(OC)c(O)c(OC)c1 2356785470 AFXCHBZMXRNCGV-ODJPTKOISA-N 614.644 3.689 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H]1CN(C)C(=O)NC1CCCCC1 72120531 QDPINECYARVZIL-FYQCMVGJSA-N 572.728 3.682 0 3 KHAF O=C1Nc2cccc(Cl)c2C(=O)N([C@@H](C(=O)NCCN2CCOCC2)C2CCCCC2)[C@@H]1Cc1ccccc1 787235 QGWWJEWQGREVAB-XNMGPUDCSA-N 553.103 3.743 0 1 KHAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)c(OC)c1 4081045 CDIDSDQRZNMCMZ-LNXUECGXSA-N 538.645 3.987 0 1 KHAF CNC(=O)[C@@H](Cc1cccs1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N 13781193 NHBJGAPSMJFRON-YCGZWQSFSA-N 534.726 3.770 0 1 KHAF O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=C[C@H]([C@@H]2CNC(=O)c3ccccc32)C1=O)O[C@H]1CCOC1 14943133 RROHLUJAQRVJPX-OANAYYSHSA-N 595.696 3.642 0 1 KHAF CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)(C)C)C(=O)N[C@H]1CCO[C@@H]1O 28572298 ZEPJUNYIGZQROD-DUOFBPECSA-N 584.739 3.559 0 1 KHAF C[C@@H](O)Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1 29056263 NUOAXTPQTSJDTD-LJQANCHMSA-N 541.073 3.577 0 1 KHAF COc1ccc(C[C@H](NC(=O)c2cccc(N)c2Cl)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 29131871 DYWNNAFWJZOFIO-RZDMPUFOSA-N 625.191 3.938 0 1 KHAF CC(C)C[C@H](NC(=O)CNC(=O)[C@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)NCCCCCN 36221215 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0 1 KHAF CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5OCc5ccccc5)CC4)c(=O)c23)C1 53261420 MDXDUERQAFAILI-UHFFFAOYSA-N 515.683 3.847 0 1 KHAF COc1cc(-c2nc(N3CCCCC3)ncc2C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC 82143905 HZYGPQZDZNEGQX-UHFFFAOYSA-N 506.559 3.818 0 1 KHAF CC(=O)[C@]1(OC(=O)CCC(=O)O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84597105 WOAQSGKZBAPBBF-CNPZFERKSA-N 690.783 3.815 0 1 KHAF CC(C)C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N1C 95615305 ZYOFRZCCFIGHJN-ISWDJSIVSA-N 762.993 3.991 0 1 KHAF CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(CC1CCCCC1)[C@@H](C)CO2 95679153 MTXWSPZZDIKEIW-ZYLNGJIFSA-N 509.713 3.835 0 1 KHAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2OC[C@H](C)N(C(=O)NC(C)C)C[C@@H]1C 95693370 AEHXNEHGWHBDEN-ISJBWFOZSA-N 560.717 3.720 0 1 KHAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)O3)cc1 95754374 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COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(S(C)(=O)=O)cc1Cl)C1C(=O)CCCC1=O 963051529 YTXRXBJLMZTTTD-AREMUKBSSA-N 513.015 3.628 0 1 KHAF COC(=O)C[C@@]1(c2cccc(OC)c2)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072431 ZCDPYTKFUINEBK-SBZVUBOMSA-N 538.597 3.981 0 1 KHAF CC[C@@H](NC1=CC=C2C(=C[C@@]13NCCc1c(C(=O)O)cccc13)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c12)C(=O)O 963121056 IVQGIZLQQVPNFQ-BCIXQDHQSA-N 617.699 3.563 0 1 KHAF CC1(C)N[C@@H](C(=O)NC[C@@H]2CCN(CC(c3ccccc3)c3ccccc3)C(=O)[C@H](CCCCN)N2)Cc2cc(O)ccc21 1772579954 YKFZUZINZQTYNP-KXLBIAJQSA-N 597.804 3.778 0 1 KHAF Cc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCO)c12 1772628434 JCYHFORCLDUMCH-MRXNPFEDSA-N 501.584 3.590 0 1 KHAF O=C(N[C@H]1COCC[C@H]1O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1 1772631311 ZDBCHZVRGYSTNX-BJKOFHAPSA-N 535.963 3.859 0 1 KHAF O=C(Nc1cn(CC(=O)N2CCC(C(=O)OCC3CCNCC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 1772643835 LFAHLGOEWFQTEW-UHFFFAOYSA-N 671.105 3.881 0 1 KHAF CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24CC(=O)[C@@](C)(CC[C@@H]32)C4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857558177 BRNIPNUYNALOJP-WPWRDIPRSA-N 648.746 3.985 0 1 KHAF c1ccc(CN(Cc2ccnc(-c3cc(CN4CCCNCCNCCCNCC4)ccn3)c2)Cc2ccccn2)nc1 1857618565 ZRIGZUXJPXKTQD-UHFFFAOYSA-N 579.797 3.501 0 1 KHAF O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-n1ccnn1 1911585653 XFHRXWSIIZECGV-MRXNPFEDSA-N 502.478 3.791 0 1 KHAF CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@H]2[C@@H](OC)[C@@H]([C@@H]13)[C@]1(OC(=O)C=Cc2ccccc2)C[C@@H](OC)[C@@H]2C[C@@H]4[C@@H]1[C@H]2OC(C)=O 2356424172 PTWXOFVEMDDRDD-CWIZCJJLSA-N 623.787 3.991 0 1 KHAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H](COC(=O)CCC(=O)[C@H](OC(C)=O)CCCCC[C@H](CCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O2)[C@@H]1OC(=O)C=Cc1ccccc1 2356447408 RGCFRCYTLQGODZ-VPEAWEAYSA-N 860.947 3.972 0 1 KHAF CC(=O)O[C@@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C[C@H](OC(=O)c4ccccc4)[C@@]12COC(=O)C=Cc1ccccc1)[C@H]3O 2356625988 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513.660 4.000 0 1 KHAF biogenic O=c1c(OCC2(CF)CC2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1cccc(Cl)c1 84690223 GYPJLFYAENCNCK-UHFFFAOYSA-N 547.052 3.666 0 1 KHAF COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1 95606752 QRTDBPVYMKZTKN-IHLOFXLRSA-N 789.570 3.736 0 1 KHAF CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=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(=O)NCc1ccccn1 95613329 YJEITIRWMUEULI-JCJUPWRHSA-N 796.917 3.551 0 1 KHAF C[C@H]1CCCCO[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1 95753901 DKJIIKWCTXJSNY-AMZZYFJHSA-N 561.745 3.845 0 1 KHAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)OCCCC[C@H](C)O2 95781917 RIBGRQXUWMAFPB-DCRAHPAHSA-N 689.836 3.785 0 1 KHAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)C4CCCCC4)cccc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1 95845829 CMYUESZCYUFRJT-GNMOFYLKSA-N 587.739 3.755 0 1 KHAF COc1ccc(CN(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95849549 LGUMKYWFSLDUNH-DKGMKSHISA-N 567.708 3.848 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1 100326446 PWQJQDUPMGWGNH-GOFIJKOKSA-N 632.783 3.829 0 1 KHAF CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n([C@H]2CC[C@H](OCCO)CC2)c2ncnn12 100638592 IMWLJNKUDMXADB-ZRZAMGCNSA-N 570.650 3.937 0 1 KHAF CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1 101313264 YCAGJYZYGLPLRL-VXKWHMMOSA-N 533.633 3.861 0 1 KHAF CCOC(=O)[C@H](CCSC)NC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 104392587 WKLKYONYXVRJOH-UIOOFZCWSA-N 642.823 3.774 0 1 KHAF CN(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(=O)c1ccccc1 104520753 ZGYLCALLUICHSQ-OZNIXHKMSA-N 592.737 3.503 0 1 KHAF COc1cc2nc(N3CCN(CCNC(=O)c4ccoc4)CC3)nc(NCCCc3ccccc3)c2cc1OC 105126047 WSZZMEFMBDQXBD-UHFFFAOYSA-N 544.656 3.837 0 1 KHAF N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)C1 118804968 YPAZKLQPBCGWIR-UHFFFAOYSA-N 517.544 3.721 0 1 KHAF COc1cc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)ccc1F 146052552 BJXPQZHOHBSDED-JOCHJYFZSA-N 528.625 3.690 0 1 KHAF CC1(C)CC=C(c2cc(C3(N4CCN(CC(=O)O)CC4)CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 146319696 YSKUMQMCJFHKJG-UHFFFAOYSA-N 546.672 3.835 0 1 KHAF COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)C1(CC1)CN2 200873044 LEOIGWOLSRXAEU-UHFFFAOYSA-N 551.673 3.662 0 1 KHAF C[C@@H](C(=O)NCCO)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1 224618364 OAFRFFJDGZATRA-WNSKOXEYSA-N 512.488 3.674 0 1 KHAF CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC=C2[C@@H]3C[C@@](C)(CO)[C@@H](O)[C@H](O)[C@]34C[C@@H](OC4=O)[C@]21C 255274826 WBRUZQYGCIWBHD-XBRNWFHESA-N 502.692 3.598 0 1 KHAF COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccccc3C(=O)N3CC[C@H](O)C3)nn2)c1CC=C(C)C 299827433 JIDUWUWARRAUIT-JQCPSUHGSA-N 532.597 3.668 0 1 KHAF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c(Cl)ncnc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586912937 POOJIGIXAJGWRA-OIYXTWKTSA-N 605.176 3.911 0 1 KHAF CCc1ccc2nc([C@@H](CCCNC(=N)N)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)[nH]c2c1 586938225 VSVHKOMEOVSSJU-OAQYLSRUSA-N 507.664 3.627 0 1 KHAF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1 586948107 GAPPUMRWCAGNRC-UHFFFAOYSA-N 531.612 3.850 0 1 KHAF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587147221 HAOOBBYAQZZNEH-UHFFFAOYSA-N 511.531 3.764 0 1 KHAF CS(=O)(=O)C[C@@]1(c2cncc(Br)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358160 BEMHRRRMHPCPQL-IRLDBZIGSA-N 506.349 3.988 0 1 KHAF CCOC(=O)[C@]1([C@@H]2CN(C(=O)OC(C)(C)C)CCC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759593 GYJCKBQELQDCSG-OWOHRZCZSA-N 513.404 3.707 0 1 KHAF COc1cc([C@H]2[C@H]3C=C([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)[C@H]4[C@@H]2CO[C@@]4(O)[C@@]32N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1O 587851566 XDBYODPRMBJJNQ-XABCDONXSA-N 696.522 3.753 0 1 KHAF C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@@H](C)C(=O)N1 653721400 LJLRUDBDCOSZHZ-CSHFKMCWSA-N 621.816 3.794 0 1 KHAF CC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)ccc2O[C@H]2CCNC2)CC1 653882899 VYSBXJUWTATIBW-DHCVZJGKSA-N 577.745 3.868 0 1 KHAF COC(=O)[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12)OCC(C)(C)CO3 962718194 YUQFWQPDONZUPB-UZKBPYCTSA-N 515.500 3.627 0 1 KHAF COC(=O)C[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]12N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963183022 SCQFDCUQYRUFCA-HKZYLEAXSA-N 506.905 3.726 0 1 KHAF CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C(=O)NCCCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C 1772578395 LJQWGSKBFXSLKS-HLUPZMDZSA-N 800.051 3.715 0 1 KHAF O=C(Nc1cn(CC(=O)N2CCC3(CCNC3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12 1772630196 DUKGFWJTDFCCHT-UHFFFAOYSA-N 585.015 3.702 0 1 KHAF CCN(c1cc(CO)ccc1C)c1nc(Nc2ccc(N3CCN(C)CC3)c(S(=O)(=O)CC)c2)ncc1F 1772650175 WUHYQOAIEQUWNC-UHFFFAOYSA-N 542.681 3.863 0 1 KHAF N=c1nc(SCc2cc3ccccc3oc2=O)c2nc(SCc3cccc4ccccc34)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 1857551861 OXQSHCOXBANXRD-ZYWWQZICSA-N 629.720 3.695 0 1 KHAF COc1cc([C@@H]2C[C@H](O)C[C@H](CCc3ccc(O)c(OCO)c3)O2)cc(OC[C@@H]2N[C@@H](C)CC[C@@]2(CC(=O)O)Cc2cc[nH]c(=N)c2)c1O 2356291976 BUTKHALSNNPEOM-QEGWKKFRSA-N 681.783 3.679 0 1 KHAF CC(=O)OC[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3OC(=O)[C@@H](C)[C@@H](C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]1([C@@H](OC(C)=O)[C@@H]4[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O 2356345792 BAQHNCDGDYXTFN-PQFLFFPASA-N 929.925 3.621 0 1 KHAF CSCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)N(C)C(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@H](Cc2ccccc2)C(=O)O)CCCCNC1=O 2356862395 VACYSUXYVYRUHZ-OXWDOHASSA-N 886.129 3.606 0 1 KHAF CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 2130639 AITKVSVHJLXLNM-DSTCGJCHSA-N 559.700 3.757 0 1 KHAF biogenic CN1C(=O)[C@@H](NC(=O)CCc2cccc(Cl)c2Cl)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 3973240 GPVUAXRCPLBPOE-VWLOTQADSA-N 509.393 3.981 0 1 KHAF Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 4202062 GYFVOFDLCRDYLZ-PXJZQJOASA-N 558.679 3.820 0 1 KHAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl 26286431 ISZXHKGBLCZAQE-PGRDOPGGSA-N 553.395 3.630 0 1 KHAF CCO/C(O)=C1\C(COCCNC(N)=S)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl 27642554 UWTPIRPNDBYAQI-TXCMAPRMSA-N 502.420 3.635 0 1 KHAF CCOC(=O)C1=CSCC(=O)N1[C@@H]1C[C@@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O1 29343531 WRENJAPSVKPKKX-CUYJMHBOSA-N 539.606 3.781 0 1 KHAF CCCn1c(=O)c2c(nc(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)n2C)n(CCC)c1=O 45353288 CWPZMYCINZPVRZ-UHFFFAOYSA-N 517.586 3.604 0 1 KHAF CCN(CC)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(N2CCOCC2)n1 45392526 FMAZEMGFLBZMLR-UHFFFAOYSA-N 514.078 3.578 0 1 KHAF CC(C)(C)OC(=O)N1CCN(c2ccc(N3C[C@H](COC(=O)N4O[C@H]5C=C[C@@H]4CC5)OC3=O)cc2F)CC1 49762403 XMPITTIRYAECJW-YZGWKJHDSA-N 532.569 3.679 0 1 KHAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1)Cc1cc(F)c(F)cc1F 66112898 IDMQQXXSDWAOHU-BHAWFMJASA-N 601.647 3.656 0 1 KHAF Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C2CC2)cc1F 71281272 KHZBSXDYISGQDC-FGZHOGPDSA-N 527.568 3.921 0 1 KHAF COc1cc(CC(=O)OC[C@H](Cc2ccc(O)c(OC)c2)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O 73169112 CVWJZGKPYVKKMV-VXKWHMMOSA-N 526.582 3.625 0 1 KHAF CCOC(=O)N1CCN(c2nc(NCCc3cccc(OC)c3OC)c3cc(OC)c(OC)cc3n2)CC1 82130828 DDUJMOFURJKRDN-UHFFFAOYSA-N 525.606 3.597 0 1 KHAF CCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C 82236276 GUCIZUHPVRUKCT-RPWUZVMVSA-N 500.684 3.591 0 1 KHAF CCCN1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H]1C 95692869 HWYKCLATECFWDF-FHAGJXEFSA-N 503.665 3.703 0 1 KHAF C[C@H]1CCCCO[C@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1 95752465 XUHBGNOHRRXKHD-WYNJNVBPSA-N 610.818 3.828 0 1 KHAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95819438 NMJAJKSBHFWFOJ-WCJKSRRJSA-N 508.541 3.718 0 1 KHAF Cc1noc(C)c1S(=O)(=O)Nc1cccc2c1O[C@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@H](C)CO)C2=O 95835872 NLGPXHHHJRXVED-MPCDZSKCSA-N 562.733 3.824 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccncc1 95850411 JCFRCXNLXLSSBH-SBZVUBOMSA-N 530.669 3.544 0 1 KHAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1 95901700 VAJXXPPWCPTEHE-DBXGMPFESA-N 508.571 3.501 0 1 KHAF CC(C)C[C@H](NC(=O)c1nc2ccccc2s1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 96935228 XDKZVJYVKZWDNH-VDGAXYAQSA-N 563.705 3.944 0 1 KHAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 104395251 PDFTZOSTICVFTI-OEMFJLHTSA-N 579.760 3.931 0 1 KHAF CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 150579650 PCIUGNXHDBXWMB-COCOKZRGSA-N 907.126 3.507 0 1 KHAF CN(C)c1ccc(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C[C@H](OC(=O)N4Cc5ccccc5C4)C[C@H]2C(=O)N3)cc1 150602775 QZCPOCZFSPMZLY-OKWYPMJQSA-N 792.956 3.968 0 1 KHAF CC(C)(C)OC(=O)C[C@@H]1C/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)COC1=O 169356400 LSKNWFVVOAAVOJ-OBGOALODSA-N 592.733 3.983 0 1 KHAF CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1 169713366 QQZMWHRPVNRMTA-TWQNSNMCSA-N 945.220 3.702 0 1 KHAF COC(=O)NCCn1cc(-c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc(N2CCOCC2)c1=O 220739693 LYWNHHSMUZTLKZ-UHFFFAOYSA-N 559.545 3.682 0 1 KHAF 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CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(=O)[C@@H]5CCCN5)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 299812114 NLOAODNZFRVVBU-PQQABRMKSA-N 866.069 3.723 0 1 KHAF C[C@H](O)CNc1nccc(-n2ccnc2C(=O)c2cccc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)c2)n1 299837380 KBCHTDJMDCFYLL-IBGZPJMESA-N 608.625 3.709 0 1 KHAF COc1cc2nc(N3CC[C@@H](NC(=O)COc4cccc5ccccc45)C3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 299883865 SCJBFPIRUKPFLH-ZJSXRUAMSA-N 584.677 3.655 0 1 KHAF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cccc(C(=O)O)c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177475 YRBYEYCDRXIVME-TXEJJXNPSA-N 508.529 3.625 0 1 KHAF 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)c1Sc1ccc(F)cc1 587289164 NEVMZHWJNMQAST-RFMAXCKWSA-N 720.650 3.680 0 1 KHAF CCn1c2ccccc2c2cc([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)ccc21 587300016 VCTSHOLZYZFONM-NVGCTPTOSA-N 639.657 3.765 0 1 KHAF Cc1ccc(COc2ccccc2[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 587307473 NWYQBIJIPSJZKB-NVGCTPTOSA-N 642.657 3.525 0 1 KHAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](Cn2nc3sc4ccccc4n3c(=O)c2=O)(c2cccs2)N1 962622140 BASMAYAUGHIFDK-JBEBIEQOSA-N 574.562 3.574 0 1 KHAF C[C@]1(c2ccc(C(F)(F)F)cc2N)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963729611 JFZRINUKXFKBAA-FXSPECFOSA-N 513.516 3.665 0 1 KHAF CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CCF)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 1772583500 QUPAGZLYIAKFEX-XQKSVPLYSA-N 828.979 3.941 0 1 KHAF CC(F)(F)Cn1cc(Nc2cc(-n3ncc4cc(Cl)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1 1772607307 YCWXXNCLYYNMMU-GOSISDBHSA-N 536.946 3.903 0 1 KHAF COc1nc2ccc([C@@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1 1857543341 SDBKXISCDRGYFI-AREMUKBSSA-N 509.994 3.879 0 1 KHAF 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CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)NCCc1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 2356847284 OVPJHKWQAPWZMB-LJADHVKFSA-N 711.993 3.660 0 1 KHAF CC(C)C[C@@H](CN1CCC[C@H]1CN1C(=O)C(=O)NC[C@@H]1Cc1ccccc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C(=O)C1=O 95605714 ZCBWRLDBWSHWRH-ZYADHFCISA-N 693.889 3.666 0 3 KHAF CC(C)C[C@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1 787418 ZLHGYKPOXUEOBW-FTJBHMTQSA-N 541.092 3.599 0 1 KHAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1c(-c2ccccc2)noc1C 4381175 ZUXMJXARSGQBTL-IODBPXAYSA-N 505.615 3.973 0 1 KHAF CC(C)C[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957363 ZFZSSNJEHXIXAP-DQCZWYHMSA-N 502.571 3.560 0 1 KHAF biogenic COc1ccccc1OCCN1CCN(c2cnn(CCN3CCN(c4ccccc4Cl)CC3)c(=O)c2Cl)CC1 26252631 FSWWUIWPXUKKLV-UHFFFAOYSA-N 587.552 3.582 0 1 KHAF CCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O 26496679 HONYGDGBHSDJFC-NDEPHWFRSA-N 564.712 3.676 0 1 KHAF CC(C)C(=O)Nc1nc2c(ncn2[C@H]2O[C@@H](COC(=O)[C@@H]3OC(C)(C)N(C(=O)c4ccccc4)[C@H]3c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]32)c(=O)[nH]1 26642794 JTJWKPJGZDCJAJ-BPCUPOGRSA-N 700.749 3.693 0 1 KHAF COc1ccccc1OCCN(CCC(=O)N1CCCSc2c1cnn(C)c2=O)Cc1ccccc1 26717065 NKCIOGYKRVQDGA-UHFFFAOYSA-N 508.644 3.589 0 1 KHAF CCO/C(O)=C1\C(COCCNc2cc(=O)[nH]cn2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl 27639839 GJYMTFTVEYLJKX-LWGCSBEDSA-N 537.400 3.997 0 1 KHAF COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)OC2CCCCC2)C(=O)O)cc1 28243031 CTRBFEYQSCWYEG-JOCHJYFZSA-N 533.599 3.724 0 1 KHAF Oc1ccc(CCNc2nc(NCCCOc3ccccc3-c3cccnc3)nc(N3CCNCC3)n2)cc1 45187028 AWFASRKIBISZRC-UHFFFAOYSA-N 526.645 3.584 0 1 KHAF COc1ccccc1N1CCN([C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccc3c(c2)OCCCO3)CC1 45190520 DZJUDOZCQODPBZ-GDLZYMKVSA-N 531.609 3.765 0 1 KHAF C[C@@H]1CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CCN1 49746228 UHRKKABFIOWHPW-MRXNPFEDSA-N 560.033 3.975 0 1 KHAF 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NWJNHJWSZAHOBB-RJSONGRPSA-N 607.773 3.724 0 1 KHAF CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C 72129848 WPHJIVHVWPDOFG-VNXRAAFGSA-N 717.993 3.698 0 1 KHAF CCc1nc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OCCCCN(C)C)cs1 82072583 ISHYHEGNPQNXLX-OAQYLSRUSA-N 518.680 3.786 0 1 KHAF CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(=O)c3cccnc3)[C@]3(C)OC[C@]4(C(=O)[C@H](OC(=O)c5ccccc5)[C@@H]5C[C@](C)(OC(C)=O)[C@@H]5[C@H]43)[C@H](OC(C)=O)[C@@H]12 95551497 CSJGVZPZLCLVJD-NYVRTVPUSA-N 789.831 3.990 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O 95781676 KGXRKGUBMIHZSP-FJRSXGRASA-N 676.881 3.991 0 1 KHAF 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)C(=O)CCC(F)(F)F 95782023 FRULNPISKVKNGF-BTKWVRSESA-N 675.771 3.817 0 1 KHAF Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NC(=O)CCCCCC(=O)Nc3ccccc3N)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 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962965606 HUGGTPARUMZKEV-JPGZBRLGSA-N 605.452 3.689 0 1 KHAF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(c3ncc[nH]3)c3ccco3)c(O)c2C(=O)O1 962968804 NPCVNEUSUFLTNH-DJPDKOSCSA-N 547.951 3.907 0 1 KHAF COc1ccccc1OC(=O)CNC(=O)Cc1ccc([C@@]2(c3ccc(C)cc3)NCCc3c(C(=O)O)cccc32)n1C 963133771 SGTQGFPXNZGEIM-XIFFEERXSA-N 567.642 3.742 0 1 KHAF COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3CCN(c5ccc(F)cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 1772582295 AGYXHYZOCNGIPM-BSCAUQEJSA-N 634.657 3.921 0 1 KHAF COc1nc2ccc([C@](O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCOCC1 1857543342 SDBKXISCDRGYFI-SANMLTNESA-N 509.994 3.879 0 1 KHAF CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1N(C)C(=O)c2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)O 2356679625 CNCMAIYXXWHOOF-NQHRYMMQSA-N 552.716 3.955 0 1 KHAF OC[C@H]1O[C@H](Oc2ccc(C=Cc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)[C@H]4c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 2356732741 SCOZSZBEUVOTJW-XYLJKNCASA-N 584.621 3.713 0 1 KHAF COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCc3cnc[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 2356759352 HUVVCDSXAIPWRF-RSXGOPAZSA-N 591.709 3.772 0 1 KHAF 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)([C@H](O)CO)[C@@H]2O[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)cc1 2356771145 QVEHGALQOISDKO-VJXBLDJYSA-N 800.043 3.917 0 1 KHAF CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(=O)N3CCN(c4ncccn4)CC3)ccc1O2 758231 WMKVUGLVBFKZCA-MUUNZHRXSA-N 572.685 3.615 0 1 KHAF CCCCC/C=C/c1cccc(C/C=C/[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O)c1 26499839 LEFWLDLZLXZBKS-DTEGVIBSSA-N 520.692 3.625 0 1 KHAF CNC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1 26646032 RZDYGMVWRQQDRU-DQEYMECFSA-N 604.512 3.985 0 1 KHAF COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCCCN2CCN(C)CC2)ccc1-3 27188394 KKQMJDXVUJFDMV-UHFFFAOYSA-N 530.669 3.943 0 1 KHAF O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OC3Sc4ccccc4S3)[C@@H]2OC2Sc3ccccc3S2)c(=O)[nH]1 28460127 IHWWTJMVLHEJIS-FBFWQHAYSA-N 548.689 3.560 0 1 KHAF O=C(Nc1ccc(N2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1F 28713021 SQQNQXGZOGLOFH-NDEPHWFRSA-N 554.548 3.797 0 1 KHAF COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1 45258680 POJMJIIKSJRQPV-OZJYBUQCSA-N 532.081 3.837 0 1 KHAF CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCC(C)(C)C2)cc(N2CCCCS2(=O)=O)c1 49604978 SBMWXKFHNABHGF-FQLPYIGMSA-N 556.773 3.919 0 1 KHAF CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1 60152395 ULLBYKJYFPYRLS-IBGZPJMESA-N 566.581 3.940 0 1 KHAF CCC(=O)c1cc(NCCN2CCCC2)c(C)c(N2CCN(c3ncnc4[nH]nc(Br)c34)CC2)c1 84596941 DEJZGAXRKVTAOI-UHFFFAOYSA-N 541.498 3.851 0 1 KHAF CC(C)[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(C)C 95613647 IIXQQSAAGXCYDM-MWAWPFSESA-N 787.018 3.513 0 1 KHAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2 95821304 ROLWEUFYUFJFGR-WOVHNISZSA-N 502.700 3.878 0 1 KHAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1 95833349 LJIMZNQVSPXOLR-MVIPISOYSA-N 566.634 3.504 0 1 KHAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1CCCCNC(=O)OCc1ccccc1 104332075 ONXDENIKJACHQW-VMPREFPWSA-N 607.752 3.553 0 1 KHAF COc1ccc(OC)c(CC(=O)NCCCCNc2nc(NCCCN3CCCC3=O)c3cc(OC)c(OC)cc3n2)c1 105116860 SSUMEZZFRUEDGG-UHFFFAOYSA-N 594.713 3.640 0 1 KHAF CCOC(=O)[C@@H](CCSC)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 165722453 RLFNYOHYXUWXTC-JJEZKPMQSA-N 737.924 3.519 0 1 KHAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC(c4ccc(Cl)c(C(F)(F)F)c4)=NO2)C3=O)cn1 221527047 HRUAZEQTULATOH-HNNXBMFYSA-N 505.884 3.664 0 1 KHAF COC(=O)C[C@H]1[C@]2(C)C[C@@]3(OC(C)=O)[C@](O)([C@H]4OC(=O)CC5=C4[C@@H](CC[C@@]5(C)C(=O)c4ccoc4)[C@@]13C)[C@H]2OC(=O)C(C)C 238751376 IDXUMVAIMSIZJC-QOXUXTDLSA-N 612.672 3.714 0 1 KHAF C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 255287384 ZNEIIZNXGCIAAL-BPRPBLAASA-N 578.787 3.618 0 1 KHAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H]4CCOC4)ncc3Br)C2)cc1 261167847 SHDNJMPSUBKJMF-DJPFJPOOSA-N 518.456 3.567 0 1 KHAF COc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](N)CCO3)cc1 584905259 YPJHJNRFPZWLPW-AWCRTANDSA-N 581.735 3.526 0 1 KHAF in-vitro C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(S(=O)(=O)N(C)CCCC(=O)O)cc2)N1 587838389 CJWYEROYMVNDOR-FPTDNZKUSA-N 513.429 3.871 0 1 KHAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(F)cc1F)c1ccccc1OC(C)=O 961788078 PWTJTKAQABOKOL-HGSAKIFSSA-N 627.644 3.874 0 1 KHAF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]12CCC[C@H](CC(C)C)C2 961791484 WWBMVJNAJFLDNP-HRVSXWIJSA-N 505.659 3.810 0 1 KHAF CCC(=O)O[C@@H](CC)n1nnc(-c2c(-c3ccc(C(=O)N(c4ncccc4C)[C@@H]4CCCNC4)cc3)cnn2C)n1 1772582278 ZHEWDNTVAUYWKL-VWNXMTODSA-N 557.659 3.705 0 1 KHAF COc1ccc(CCNC(=O)c2ccccc2NCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1OC 1857757851 NNFWAPORZDPMBU-UHFFFAOYSA-N 600.720 3.955 0 1 KHAF CC(=O)OC(C)(C)[C@@H]1O[C@]23O[C@@H]1C[C@H](C)[C@H]2[C@@]1(C)CC[C@]24C[C@@]25CC[C@H](OC(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O 2356367665 HGAWBZBMXARQEG-LVYGEPRISA-N 706.870 3.829 0 1 KHAF CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@]4(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)cc3[C@@H]3[C@H]([C@]45CCCC[C@H]4CCc4cccc(O)c45)C(CCCO)=C[C@@]32C(=O)O)ccc1O 2356443977 GCYAOOHGSCQBGK-KTTRKXNUSA-N 924.013 3.549 0 1 KHAF COc1ccc([C@H]2Oc3cc(OC(=O)c4cc(OC)c(OC)c(OC)c4)cc(OC)c3C[C@H]2O)cc1OC 2356458184 IQDDROCKCDCMFY-NIYFSFCBSA-N 526.538 3.995 0 1 KHAF C[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@@H](O)CO[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 2356460964 QORPODPGEKEXAF-MGCNZPDDSA-N 750.967 3.521 0 1 KHAF 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LIKCYCHKAZBWPB-CHAZRKRESA-N 532.637 3.968 0 1 KHAF COc1cc(OC)cc(N(CCN2CC[C@H](N(C)C)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204154253 AYLGNVUDASUDAB-QFIPXVFZSA-N 501.635 3.822 0 1 KHAF CC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1 207567004 AUPRIZONYJPSNI-UHFFFAOYSA-N 526.563 3.721 0 1 KHAF CCCC[C@H](C)C[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@H](C)OC(C)=O 253636508 MNASOWORUXKEPP-WESIRZLJSA-N 731.976 3.936 0 1 KHAF CC(=O)O[C@H]1C[C@H](O)CC2=CC[C@@H]3[C@H]4CC[C@@H]([C@](C)(O)[C@H](O)C[C@@H]5COC(=O)[C@H]5C)[C@@]4(C)CC[C@H]3[C@]21C 254077874 ODRFODNLKCBNIK-AZXYTZTESA-N 518.691 3.779 0 1 KHAF endogenous,in-man CC(C)CCOc1ccc(Br)cc1[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 587281283 CLFAZGWPCOBHLC-PUJFXAHDSA-N 687.536 3.825 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2Oc2ccc(F)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587291595 ADWYKLRVRZZQHP-HJSWHDQHSA-N 632.593 3.569 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2ccccc2)([C@H]2CCCc4ccccc42)[C@H]1[C@@H](c1ccc(O)cc1)O3 587311152 OUNMAICRZHBHHX-NWNREKDLSA-N 652.696 3.912 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cnc(-c4ccc(Br)cc4)s2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587317701 DDSGDTGYAZGIOU-ADORMNPYSA-N 684.517 3.523 0 1 KHAF COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc([C@]4(c5ccccc5)Oc5cc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc6c5C(=O)[C@H]4[C@@H](c4ccc(O)cc4)O6)ccc32)cc1)C(=O)OC 587322730 OCHJTPRUMGXHJZ-LVMHRJDUSA-N 935.957 3.800 0 1 KHAF CN1[C@H](C(=O)Nc2ccccn2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2S1(=O)=O 587379279 XPJAINANTZUKIY-ONDZYYNLSA-N 559.575 3.822 0 1 KHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)N(C)[C@@H]1C(=O)Nc1ncc(C)s1 587494375 WWIPXMBGKXHMDZ-RCZVLFRGSA-N 527.624 3.612 0 1 KHAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](C(=O)c1ccc(S(C)(=O)=O)c(COCC(F)(F)F)c1Cl)C(=O)[C@@H](O)C[C@H]2O 587709047 HLQJMXQMCVUQIK-XQAGAOPASA-N 686.902 3.647 0 1 KHAF CC(=O)N1C[C@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@H](C)C1 606301344 JHCGWQGKIHGVDU-KDURUIRLSA-N 514.634 3.639 0 1 KHAF C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H]([C@H](O)C(=O)OC)C(=O)O[C@@H]([C@@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(=O)N1 653719529 LJLRUDBDCOSZHZ-NKDYWJKGSA-N 621.816 3.794 0 1 KHAF C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=C[C@]5(C=C[C@@]43C)c3c(F)cccc3C[C@@H]3CCCN35)[C@@H]1CC[C@]2(O)C(=O)CO 963093748 AYLHJPHQMAFRBS-IOIJMCBTSA-N 539.663 3.992 0 1 KHAF COC(=O)[C@@H]1C[C@]2(c3cc(Br)ccc3O1)c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963152361 UOISFQOAUWNNAU-DDVAMESESA-N 539.404 3.720 0 1 KHAF COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3ccco3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 1772576128 NUHXIHVEMQHVAM-ZFIFVKQDSA-N 508.479 3.867 0 1 KHAF COc1ccc(C[C@@H]2NCCOc3ccccc3/C=C\CNC(=O)[C@H](Cc3ccccc3)NC(=O)C3(CCCC3)NC2=O)cc1 1772621752 UHHGGMRDCIXGKX-TVIVIDCRSA-N 610.755 3.574 0 1 KHAF CS(=O)(=O)c1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1 1857534443 RBVOLUIXWSMYHC-QHCPKHFHSA-N 501.608 3.667 0 1 KHAF O=C1c2cccc3c(N4CCN(CCO)CC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12 1857544353 SYMYUUQOJYIXBF-UHFFFAOYSA-N 530.028 3.864 0 1 KHAF CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CF)c3nc4cc(OC)ccc4n3CC)c2C1=O 1857763395 UPKBOQSSPNJLBT-FQEVSTJZSA-N 508.598 3.828 0 1 KHAF COc1ccc(S(=O)(=O)N(CCF)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 1911578033 LANRJVWDFOMWHL-UHFFFAOYSA-N 603.650 3.697 0 1 KHAF CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)[C@@]4(C)O 2356345791 BAQHNCDGDYXTFN-GTGAGLNGSA-N 929.925 3.621 0 1 KHAF CO[C@@H]1c2oc3c(c(=O)c2[C@H](OC)C[C@@H]1O)C(O)=C1c2c(cc4c(Cl)c(C)nc(O)c4c2O)C[C@@H]2OCOC[C@@]12C3 2356398334 XZPJDFQMMFATDH-HKSOZZQRSA-N 585.993 3.598 0 1 KHAF CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@H]2[C@@H](C)[C@@H](O)CCC(C)C)[C@@H]1O 2356504189 HNMGHQRTXRLDDA-CTRUPFQXSA-N 622.840 3.724 0 1 KHAF CC(C)(O)[C@@H]1Cc2c(cc3oc4c(c(=O)c3c2OC2CCCC2)[C@H](c2ccc(NO)cc2)C=C[C@@]4(O)CCNC(=N)N)O1 2356507274 YVQGKZYBNPHPBQ-RBZFEBGOSA-N 590.677 3.752 0 1 KHAF CC(=O)O[C@H]1CC[C@@]2(C)[C@H]([C@H](O)C[C@@]3(C)[C@H]2CC[C@H]2[C@@H]([C@@](C)(O)CCC=C(C)CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CC[C@]23C)C1(C)C 2356551617 MBLCMTPWRQOOOA-LWZUNPTLSA-N 680.920 3.868 0 1 KHAF 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)[C@H]1O 2356718126 LTGWTFPLXKRKOU-IFXCXXEKSA-N 530.665 3.818 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(-c3cccs3)cc2)OCc2cnnn2CCCC1=O 95568146 LQHROLCQRFFWPT-NMMYMHLASA-N 540.690 3.695 0 3 KHAF CCOC(=O)[C@@H](CCSC)NC(=O)N(Cc1ccc(OC)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 4326050 FCKIUWAKDJOMKG-SAIUNTKASA-N 739.936 3.859 0 1 KHAF CNC(=O)Nc1ccccc1-c1ccc2c(c1)CCN(C(=O)[C@@H](Cc1c[nH]c3ccccc13)NC(=O)C(C)(C)N)C2 26839722 VQMHQVOOOIVYBY-MUUNZHRXSA-N 552.679 3.936 0 1 KHAF CN1CCN(C(=O)CC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1 27902890 OTXDRNYCWZPODA-QFIPXVFZSA-N 523.505 3.829 0 1 KHAF in-vivo CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)c(F)c2)C(=O)O1)C(C)C 28711198 JPSCLCKRSRMCFP-PKAIDYEGSA-N 650.723 3.657 0 1 KHAF CC(C)(C)C(=O)O/C=C1/C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12 29306421 AKJRBAJFDRXEHL-LBNRJLBSSA-N 511.596 3.536 0 1 KHAF CO[C@@H]1[C@@H](OC(=O)c2ccco2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C 29392925 NUVGUHSXMOIEFB-YEBQTPLWSA-N 579.558 3.768 0 1 KHAF NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCn1ccnc1)C(=O)NCCC1CCCCC1 29546889 KHBIZZLBPWPVKH-NSOVKSMOSA-N 576.827 3.572 0 1 KHAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C2CCC(CC2)[C@@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C 29565957 POVHMTSKZXKOCN-KWXGJIJISA-N 505.578 3.578 0 1 KHAF O=c1c(CN2CCC(N3CCCC3)CC2)cc(CN2CCC(N3CCCC3)CC2)cc(CN2CCC(N3CCCC3)CC2)c1O 64503952 BDPMOXKVBRKGPD-UHFFFAOYSA-N 620.927 3.933 0 1 KHAF C[C@@H]1Cc2c(COc3ccccc3)nc3c(c2CO1)CN(S(=O)(=O)c1ccc2c(c1)OCCN2C)CC3 66136555 VKECWVYRTADNNY-LJQANCHMSA-N 521.639 3.697 0 1 KHAF CCOC(=O)CCNC(=O)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O 71319094 WYVITPRFYJWSHW-RUZDIDTESA-N 569.658 3.621 0 1 KHAF COc1ccc(-c2nnc(N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)o2)cc1 72114939 HRSMFQPYAGQFIB-UHFFFAOYSA-N 505.506 3.559 0 1 KHAF CCC/C=C\c1ccc(CN2[C@H](C(C)C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1 73129868 HUIYJWCSDDKPCN-RWXWHQPWSA-N 525.675 3.932 0 1 KHAF NC(=O)CCNC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2Cc1ccccc1C(F)(F)F 82190878 DHYXLYSMZLPPDW-UHFFFAOYSA-N 509.488 3.961 0 1 KHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 82192533 UZEUURHABONGGT-SXOMAYOGSA-N 539.673 3.812 0 1 KHAF CC[C@@H](C)[C@@H]1C(=O)Nc2cccc(Cl)c2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 82236682 ZWBMHMBAMCFMSU-QFWMQHCXSA-N 519.086 3.546 0 1 KHAF CC[C@H](C)[C@@H]1C(=O)Nc2ccc(Cl)cc2C(=O)N1[C@H](C(=O)NCCN1CCOCC1)C1CCCCC1 82236981 ZFUAAVWNSSDROS-GLYQVZKVSA-N 519.086 3.546 0 1 KHAF CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2c(c1)/C(=C\NCc1ccccc1)C(=O)N2 84672161 SQZYUBULZKEAGK-JEIJZZFNSA-N 704.846 3.876 0 1 KHAF CC(=O)Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1 84707461 QSCWOFMPKJNPPC-SSEXGKCCSA-N 615.779 3.723 0 1 KHAF COc1ccc(CN(C)C[C@H]2Oc3c(NC(=O)c4ccncc4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95566888 KFOZXKFTLXFJIR-NOMHHCBYSA-N 532.641 3.695 0 1 KHAF COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)[C@@H]2COCCN2C)c1 95580902 XFROBWVHVSYXPV-FQEVSTJZSA-N 590.127 3.556 0 1 KHAF CN1C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccc2OC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@@H]21 95600630 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550.604 3.674 0 1 KHAF O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(c4c(Cl)cncc4Cl)CC3)ccc21 12479463 FEOAEBRKMZUBSE-UHFFFAOYSA-N 502.379 3.728 0 3 KHAF COc1cc(Br)c([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCN2CCOCC2)cc1OC 768043 IJRNYMGJBLVHOQ-JTHBVZDNSA-N 552.853 3.660 0 1 KHAF COc1cc(C[C@H]2C(=O)OC[C@@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC 1630763 CBTVCGYSYFVYRN-XFQAVAEZSA-N 537.359 3.840 0 1 KHAF CCOc1ccccc1C1=NO[C@H](c2cc(Br)ccc2OC)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153966 LMGSARRSIVPYPA-OZWPHOJSSA-N 530.419 3.685 0 1 KHAF COc1cc(C[C@@H]2C(=O)OC[C@H]2[C@@H](OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC 5833196 CBTVCGYSYFVYRN-MRUHUIDDSA-N 537.359 3.840 0 1 KHAF CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1c[nH]c2ccccc12 13759577 WNSZSZRXSNLYSL-ZCYQVOJMSA-N 520.630 3.632 0 1 KHAF Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)c(Cl)n1 27853587 CANDGDJMWTWWGD-GOTSBHOMSA-N 535.000 3.599 0 1 KHAF 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Cc1cc(C)cc(NC(=O)N2CCC3(CCN(C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3)CC2)c1 45254159 KHCROCKNOFXVAC-FIXSFTCYSA-N 513.708 3.876 0 1 KHAF CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(CC(=O)N4CCCC4)CC3)nc(-c3ccccc3)n2)CC1 49670119 VRVNIRQVXWYZBB-LJAQVGFWSA-N 705.857 3.807 0 1 KHAF O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(CNS(=O)(=O)c3ccccc3)cc(=O)n21 71316385 KOQDBYAKWZBZMY-KRWDZBQOSA-N 510.515 3.744 0 1 KHAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCOc2ccccc2)c1 82193198 DYCHEXGZRFCACX-AHWVRZQESA-N 504.583 3.699 0 1 KHAF N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 95612378 HHAVPEXIKLXKCJ-GTKRZRNESA-N 834.422 3.560 0 1 KHAF Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95775602 BLKKUUOLMDQRDQ-WJQRCLFPSA-N 705.900 3.646 0 1 KHAF 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503.319 3.851 0 1 KHAF CN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 148242194 FALYDQHXZUYXMW-UHFFFAOYSA-N 505.558 3.592 0 1 KHAF O=C(C[C@@H]1C/C=C/CC[C@@H](Cc2ccc(F)cc2)C(=O)OC[C@@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1 169343053 YGBAFXQFZPTZIL-UTCJQAEVSA-N 550.671 3.985 0 1 KHAF CO[C@@H]1C[C@@H](O[C@@H]2/C(C)=C\C[C@@H]3C[C@@H](C[C@]4(C[C@@H](O)[C@H](C)[C@@H](C(C)C)O4)O3)OC(=O)[C@@H]3C=C(C)[C@@H](O)[C@H]4OC/C(=C/C=C/[C@@H]2C)[C@@]34O)O[C@H](C)[C@@H]1O 169366782 YIPLIYLHPUXRMG-IHZZNSGFSA-N 732.908 3.647 0 1 KHAF 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](NCCCc2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O 169371437 GJQLQZLRWRSSQG-HLCLLSJASA-N 853.148 3.808 0 1 KHAF COc1cc(C[C@H](COC(C)=O)[C@@H](COC(C)=O)Cc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O 196915987 APTNLHJOYOLQJB-DNQXCXABSA-N 530.570 3.698 0 1 KHAF biogenic,in-vitro 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CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(-c4nc(N5[C@H]6CC[C@@H]5COC6)nc(N5[C@@H]6CC[C@@H]5COC6)n4)cc3)cc2)CC1 150555693 NCMPMDQMBRJTPI-CSBHBGLHSA-N 655.804 3.544 0 1 KHAF COC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)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 169729361 IHSVEKFITZVOIL-JIFCXKKRSA-N 818.066 3.819 0 1 KHAF Nc1ncnc(N2CCN(Cc3cc(Cl)c(Cl)cc3OC3CNC3)CC2)c1-c1ccc(F)cc1 218698948 UWRGCDQCHNMPRC-UHFFFAOYSA-N 503.409 3.845 0 1 KHAF O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@H]1[C@H](Nc1nccn3c(Br)cnc13)C2 221043661 BNPVELSULLCXLP-XKQJLSEDSA-N 508.355 3.946 0 1 KHAF O=C(c1ccccc1)N1CCN(CC[C@]23O[C@@]4(CCN5CCN(C(=O)c6ccccc6)CC5)[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)CC1 253677555 JUWPPKVIMKWMFX-XUONTDAJSA-N 592.784 3.578 0 1 KHAF COc1cc2nc(-c3cc(OCc4ccccc4)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC 299859851 ILANYLPOOVFYQF-UHFFFAOYSA-N 500.555 3.829 0 1 KHAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 299875035 CJIMJJOLQRHBMR-WMJDNDCMSA-N 555.716 3.774 0 1 KHAF CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccco4)cs3)cn2C)cn1C 473107073 HGZFPVVGJSERMO-UHFFFAOYSA-N 522.631 3.871 0 1 KHAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c(C)c(Br)cnc3[nH]2)cc1 586933610 UDABBEXRZSZHDU-UHFFFAOYSA-N 528.388 3.773 0 1 KHAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](CC(N)=O)NS(=O)(=O)c3cccc4c(N(C)C)cccc34)nc2c1 586935168 KACZHHTVFBIDQS-LJQANCHMSA-N 588.484 3.616 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(OCc4cccc(Cl)c4)cc2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587283958 FAESAPYXJIOGMR-ZRNVJYDMSA-N 663.075 3.870 0 1 KHAF COc1cc2c3c(c1)O[C@H](c1c(N4CCN(c5ccccc5)CC4)nc4ccc(C)cn4c1=O)[C@@H](C2)C3=O 587439519 WERSCBWUXUGULM-DWACAAAGSA-N 508.578 3.827 0 1 KHAF COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582281 KZGUWJDYQSABEM-GTFGCAHESA-N 503.507 3.924 0 1 KHAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 587873478 ZWIKFPJGRQMIAQ-OAQYLSRUSA-N 517.579 3.694 0 1 KHAF CCC[C@]1(c2c[nH]c(C(=O)NCCCn3ccnc3)c2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963140146 JIXCVFCRKHDHIT-FNZWTVRRSA-N 542.662 3.778 0 1 KHAF COc1ccc2c(c1OC)[C@H](c1cc(C)n(-n3cnnc3)c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797038 WAMZUPQVDBIGIH-SANMLTNESA-N 524.581 3.863 0 1 KHAF CC[C@H](C)[C@@H]1NCCOc2ccccc2CCCNC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)C2(CCCC2)NC1=O 1772600918 SJWFJKDUNUXKDU-MDBQKXLBSA-N 583.173 3.942 0 1 KHAF COc1cc(N2CCNCC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC(F)F)n1 1772632514 LSKYKIVRESROAW-UHFFFAOYSA-N 586.619 3.791 0 1 KHAF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)N3CCOCC3)c12 1772641693 KWCWOBNNBYQPQA-MRXNPFEDSA-N 501.584 3.806 0 1 KHAF CN[C@@H]1CCN(c2nccc(N3CCN(c4ccn5cc(-c6cc(Cl)c(OC)cc6OC)nc5c4)CC3)n2)C1 1857581003 RPZATFZJHFTVSZ-LJQANCHMSA-N 549.079 3.587 0 1 KHAF CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCOCC2)c1 1857762360 FYHZELWOVJKBPP-IBGZPJMESA-N 519.675 3.817 0 1 KHAF CC1(C)CC[C@H]([C@]2(C)OC(=O)[C@]34CC=C5C(=CC[C@H]6C(C)(C)[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@@H]7O)CC[C@]56C)[C@@]3(C)CC[C@]24O)O1 2356383514 PBGZINMQJKQSJS-OKDLXMCTSA-N 616.792 3.704 0 1 KHAF CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@@]3(C)[C@H]([C@@H](C)OC(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](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O1 2356482412 LPVZJRLEFPWLNQ-FTGRPWDUSA-N 947.125 3.723 0 1 KHAF 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(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1 2356536728 RDFAUPUHTSDJSQ-FLURDNMESA-N 652.693 3.571 0 1 KHAF CCc1nc[nH]c1Cc1cc(C=CC(=O)N2c3cc(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3[C@@H](C[C@]34CCCC[C@@H]3CNc3ccccc34)[C@@H]2C(=O)O)ccc1O 2356536853 SMKPFGCBPZGIOD-LDPZFFSTSA-N 810.901 3.693 0 1 KHAF CC1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=C2C1)CC[C@H]1[C@]2(C)CC[C@@H](O[C@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)C(C)(C)[C@@H]2CC[C@]13C 2356600673 UFYCLHBSIKXUBO-HOMZUGKGSA-N 764.950 3.758 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@@H]1CCCN1C 72142761 QNPXTRYBNJAKIP-MPPVQRIUSA-N 546.712 3.756 0 3 KHAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2 95569139 JVRCJLDSSYLJQN-DJUQAAIZSA-N 533.625 3.620 0 3 KHAF COc1c(Br)cc(Br)c(CCN2C[C@@H](C)O[C@@](C)(O)C2)c1Br 14930185 HONYFJOZRBVBFA-RFAUZJTJSA-N 502.041 3.954 0 1 KHAF biogenic O=C(O)C[C@@H](NC(=O)[C@H]1CC(=O)N(c2cccc(NC(=O)NCc3ccccc3)c2)C1)c1ccccc1 26742489 AZFPXTNXYJUHOT-XUZZJYLKSA-N 500.555 3.693 0 1 KHAF CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C 26944009 CSDKIQLGRKMQTG-DSPMFFIESA-N 696.849 3.725 0 1 KHAF COC(=O)CC(CC(=O)OC)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3 27520179 CLOPZLJEKHXXMC-ZLGWQISGSA-N 553.656 3.631 0 1 KHAF CNC(=O)[C@H](Cc1ccccn1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)N1CCCCCC1)CC(C)C 29316559 UTARCIHZBFMSJG-SDDUWZMOSA-N 616.807 3.861 0 1 KHAF C[C@@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O 31155692 DGBKIUJNLUYFCB-UYHOFFAFSA-N 513.587 3.781 0 1 KHAF CCOc1ccc(-c2cccc(S(=O)(=O)N[C@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1 42877203 FKQDSIMOEGWTEY-GDLZYMKVSA-N 577.751 3.513 0 1 KHAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(F)(F)C(=O)NCc1ccccc1 43815741 HSMFIUTZOMUMTG-VJGNERBWSA-N 567.633 3.978 0 1 KHAF 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](/C=C/S(C)(=O)=O)CC(C)C 49937635 ZUSJEPYDXSSIAZ-NHVLHDLVSA-N 694.892 3.528 0 1 KHAF CO[C@@H](C(=O)N[C@H]1CC[C@@H](C(=O)OCCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C 70462998 WHSAGUKOVSQHQN-YUZGJNSGSA-N 612.849 3.750 0 1 KHAF CCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CCSC 82164995 AEDLYHZLRRWOFK-BJKOFHAPSA-N 532.751 3.607 0 1 KHAF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[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]2OC(=O)O[C@]12C 95614354 INRJYOHEHMAYAC-YWJIICPSSA-N 734.884 3.885 0 1 KHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)Cc1cccnc1 95734491 JEPVQKOMBMDDOB-CUVVAGTFSA-N 513.635 3.788 0 1 KHAF C[C@H]1CCCCO[C@H](CN(C)Cc2ccc3c(c2)OCO3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(C)(=O)=O)ccc2O1 95781770 KQLDLPDWVHVVHP-GDCCIXDYSA-N 619.781 3.714 0 1 KHAF COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)O3)cc1 95832618 YCXUILUVXHPIDI-HNMNOHOESA-N 666.218 3.619 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)CC1CC1 95850415 BQSXXCPQQGYVBA-RWYJCYHVSA-N 538.645 3.550 0 1 KHAF CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 96935246 JMBJZTHVHMZAKN-NYVOZVTQSA-N 545.665 3.816 0 1 KHAF Cc1c([124I])c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12 101915175 XUPHGISRHZLRHR-SQAGKMLGSA-N 527.416 3.973 0 1 KHAF O=C(NCC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCc1ccc(F)cc1)OCc1ccccc1 104489417 LKTWSBFKTOMDFI-RRPNLBNLSA-N 533.600 3.597 0 1 KHAF CCN1CCN(c2ncc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4F)c3n2)CC1 148276558 LLMCYGWIIMBNHC-UHFFFAOYSA-N 519.585 3.982 0 1 KHAF COC(=O)C[C@@H]1[C@]2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC(C)=O)[C@]3(O)[C@@H]2OC(=O)C(C)C)[C@H]2/C(=C(/O)C(C)C)C(=O)O[C@H](c3ccoc3)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]6(O5)[C@@]14C 169298755 KVAGRMDUXLYLAZ-RCRJIEPPSA-N 858.887 3.666 0 1 KHAF CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N3CCOCC3)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 169359881 UIVFDOGPQCIPJD-ZLCVUUCXSA-N 924.997 3.641 0 1 KHAF 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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@H]5C(C)(C)C(=O)CC[C@@]56C[C@@]46[C@H](O)C[C@]23C)O1 255282641 XZAPGQTZXQNKBS-XTVHGHKNSA-N 504.708 3.616 0 1 KHAF CCOC(=O)[C@H](CCSC)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 299883203 QYDQWHSPXXDLNX-OQYVESBJSA-N 592.803 3.844 0 1 KHAF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(F)cnc3[nH]2)c(C)c1 586931694 AFZBQYKMTUUWAE-SFHVURJKSA-N 547.657 3.871 0 1 KHAF CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(F)cc(F)c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587203663 GQKXBWJHYIQMIS-LKOFHKMLSA-N 567.593 3.863 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2ccccc2C2CCCCC2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587312121 KAHQKULKMFCNIU-HJSWHDQHSA-N 604.652 3.685 0 1 KHAF Nc1sc2c(c1[C@]1(c3ccc(Cl)cc3)Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c3C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)CCC2 587321933 TZXKEAGPLHBBMH-CQTWMOMOSA-N 694.158 3.626 0 1 KHAF COC(=O)c1cc(I)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[nH]1 587571579 QLMDIRJCARZAJC-IERDGZPVSA-N 505.264 3.989 0 1 KHAF CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(NCc2ccc3[nH]ccc3c2)CC1 653830142 PDRRYOOAVIWTOJ-SHQCIBLASA-N 539.721 3.824 0 1 KHAF CCn1c(CNc2ccc(C(=N)N)cc2F)nc2cc(C(=O)N(CCC(=O)O)c3cccc(C)n3)ccc21 653845081 JZWSWCLDRJLYKD-UHFFFAOYSA-N 517.565 3.916 0 1 KHAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1c1ccc(OCC=C(C)C)cc1 961954023 RTMJQCFQOSUMFN-OIFRRMEBSA-N 541.648 3.813 0 1 KHAF COc1cccc2c1NC(=O)[C@@]21c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962968704 LOFPQVVPCTZDPM-KCYKKZMKSA-N 562.962 3.503 0 1 KHAF COc1ccc(C(=O)O[C@H]2C=COC=C3C[C@@]4(SC)C(=O)N(C)[C@](Cc5ccccc5)(SC)C(=O)N4[C@@H]32)cc1O 1772573018 DCDQBIQRLOCMAZ-OMICENBGSA-N 582.700 3.788 0 1 KHAF COc1cc(Nc2nc(C3=CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc(N3CCOCC3)n2)cc(OC)c1OC 1772610543 MAUKJKZBBPDYEL-UHFFFAOYSA-N 603.101 3.609 0 1 KHAF Cc1ccc(S(=O)(=O)n2cccc2[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)CCNC(=O)CC=C[C@@H]2C)cc1 1857540072 JXEIBTGJHIUMKM-WMVDTGQWSA-N 601.729 3.502 0 1 KHAF N[C@@H](Cc1ccccc1)C(=O)OC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2F)CC1 1911586926 JGDJTMSBHICYTP-QHCPKHFHSA-N 579.572 3.762 0 1 KHAF CNCN[C@](O)(CCC(=O)N[C@H](CS[C@@H]1C2=C3[C@@H](C(=O)O2)C([C@@H]2NCCC[C@@H]2Cc2ccccc2)=C(Cc2ccncc2)C[C@H]3CCCCCC12CCCC2)C(=O)N[C@H](O)C(=O)O)C(=O)O 2356301615 XGCNQHCOXHCZIX-LTKALZPKSA-N 931.166 3.929 0 1 KHAF COc1cc(C[C@@H]2[C@H](O)CC[C@H]([C@@H](CCc3ccc(O)c(OC4CCCC4)c3)OCO)[C@@H]2O)cc(OC)c1O 2356372028 WEKBIZHUJNSPDX-AEIRELOXSA-N 546.657 3.695 0 1 KHAF CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCN1CCOCC1 2356440255 TVFOQMAFWGGPJC-QABAHCOQSA-N 624.779 3.528 0 1 KHAF CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC=Cc2ccc(cc2)O[C@@H]1c1ccccc1 2356478774 QZLSSRAQRFGBOT-XHCSRAISSA-N 685.825 3.941 0 1 KHAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCn2cc3[nH]cc(Cc4c(CO)ccc5c4CCN[C@@H]5N)c3c2)c1 2356574962 VEHDRPGXNSAKBZ-GXZCNOBISA-N 604.748 3.701 0 1 KHAF CC(=O)OC[C@@H]1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3[C@H](OC(C)=O)[C@@]12OC3(C)C 2356604517 YFVMJGKSBIHCKX-GBFOWWCNSA-N 516.587 3.622 0 1 KHAF CC(C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CSC(=N2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 2356668152 GMPIMZLBAUBSDO-NKWZCJDTSA-N 741.940 3.729 0 1 KHAF COCCC[C@@H]1O[C@](O)([C@H](C)[C@@H]2C[C@H](C)[C@H](O)C=C(C)C=C(C)C=C(C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(OC)C=C(C)C(=O)O2)[C@H](OC)[C@H](O)[C@]1(C)O 2356715487 YJOGYZDOTYJRLL-AYWPLMITSA-N 867.083 3.687 0 1 KHAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 771270 SUMVDYMTPJUWBP-HSZRJFAPSA-N 541.714 3.952 0 1 KHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCc3cccc(OC(F)(F)F)c3)N(C(=O)c3cnccn3)C2)c1 785745 BFAWPFHAOSKQKF-FYYLOGMGSA-N 530.503 3.500 0 1 KHAF COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1 13534437 ZOLCDBJAUYIOTD-FQEVSTJZSA-N 509.628 3.512 0 1 KHAF COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccc(F)cc3)c2=O)cc(OC)c1 25209709 AVJMDZLGQROING-AEFFLSMTSA-N 506.534 3.908 0 1 KHAF biogenic O=S(=O)(NCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)c1cccs1 26577768 GLDYZECFXDVESI-UHFFFAOYSA-N 508.113 3.738 0 1 KHAF CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccc(OCC(=O)O)cc2)C(=O)c2cccc(OC(C)=O)c2OC(C)=O)c1OC(C)=O 26823857 FNCNHYTYWXYIAL-UHFFFAOYSA-N 692.674 3.704 0 1 KHAF CC(C)N(C(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(C)CCN2)CC1)C(C)C 28520613 HZZLHJKIQLUQGF-WDYNHAJCSA-N 585.809 3.591 0 1 KHAF C[C@H]1COc2c(N3CCN(CC(=O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 28712696 AORWPJXUEJZYIX-AWEZNQCLSA-N 544.377 3.560 0 1 KHAF CS(=O)(=O)Nc1ccc(Cc2nc(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)no2)cc1 29222929 JLGFGRUIACKCGA-LJAQVGFWSA-N 648.767 3.760 0 1 KHAF COc1ccccc1CC(=O)N1C[C@@H]2[C@](C(=O)NCC(=O)O)(C1)[C@@H]1CC[C@@]2(c2ccccc2)c2ccccc21 29485117 PNJYHSDVQYUDQU-QIDXQZPBSA-N 524.617 3.761 0 1 KHAF C[C@@H](NC(=O)c1cc(CCC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 49777138 LRCBUQIMNATGBU-ONOMSOESSA-N 541.689 3.968 0 1 KHAF C=C/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C[C@](C)(O)[C@H]1[C@H](C)[C@@H](O)[C@@H](C)[C@@H]1/C=C/C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C 49823078 PKENJDOJIIJUMX-LGDKTITKSA-N 593.802 3.987 0 1 KHAF O=C1C(=O)N(Cc2ccc(OCCOCCOCCF)cc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21 71329600 RHNPIGHUWVOJIW-DEOSSOPVSA-N 612.676 3.640 0 1 KHAF COC(=O)[C@@H]1C/C=C/Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)C[C@H](NC(C)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1 72139916 MFGBPQIHGMEVEH-KTLWSMHNSA-N 722.843 3.633 0 1 KHAF CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3cccnc3)CN2)C1=O 82137943 MOVPTFOREGYDPM-GYCGKJSNSA-N 691.820 3.712 0 1 KHAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 82192536 UZEUURHABONGGT-KAYWLYCHSA-N 539.673 3.812 0 1 KHAF CCCCO[C@H]1C[C@H](C(=O)NCCc2cc(OC)cc(OC)c2)N(C(=O)c2cccnc2SC)C1 82199533 CETPKRQNRXONOH-JTHBVZDNSA-N 501.649 3.579 0 1 KHAF CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O 85511108 OCAKYIVHDCLMKZ-JFMQWHIASA-N 720.812 3.810 0 1 KHAF biogenic,in-vitro CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@](C)(C(=O)[C@H](O)C1=C(C)[C@@H]3C[C@@](O)([C@H](C)OC(=O)CCCCCCCCCC(=O)N[C@@H](c4ccccc4)[C@@H](O)C(=O)O3)C1(C)C)C2 95611068 BFWZJJMFUGTUOK-XEXXOAKTSA-N 799.955 3.842 0 1 KHAF CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@H](C)N(Cc2cccnc2)C[C@H]1C 95680650 LUNHJMCTHQBPQX-WENCSYSZSA-N 552.697 3.889 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1 95846131 TWMRIHYHWHTTMU-PMAPCBKXSA-N 638.669 3.624 0 1 KHAF COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NC(=O)NC(C)C)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95850740 ZPLIYWJXVDFUEE-XHNVNVPESA-N 541.649 3.609 0 1 KHAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1 95856267 DQOYLZNUCLHWDH-UETOGOEVSA-N 595.718 3.846 0 1 KHAF CS(=O)(=O)C1CCN(C(=O)N2CCC(NC(=O)NCc3cn(-c4ccccc4)c4cc(Cl)ccc4c3=O)CC2)CC1 96170289 IGLPQBKRFAZQTR-UHFFFAOYSA-N 600.141 3.537 0 1 KHAF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1 100281348 ANELARHCMSOEMM-LEWJYISDSA-N 509.653 3.854 0 1 KHAF Cn1cnc(S(=O)(=O)N2CCC([C@@H](NC(=O)c3ccc(Cl)cc3Cl)c3ccccn3)CC2)c1 103262882 IWLSHFCFBZLGQQ-OAQYLSRUSA-N 508.431 3.694 0 1 KHAF CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3cc4ccccc4oc3=O)nn2)CC1 103297598 SIYYTEGENIJGED-UHFFFAOYSA-N 501.634 3.504 0 1 KHAF CCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CSCc1ccccc1 104345210 PEKKZXURUMVTSH-UIOOFZCWSA-N 552.741 3.699 0 1 KHAF 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0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ncc(-c3ccc(C(=O)N(C)C)cc3)cc2C1=O 95702769 FXXNMSSMGFRKAD-PHVLTXCSSA-N 574.678 3.501 0 1 KHAF COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3CC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95818746 IICILRVSSKIQAS-WURXVLGASA-N 628.723 3.948 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 95820771 WEABPWUDUMFAMI-CEFNRUSXSA-N 573.690 3.878 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2CC1=O 95824855 VWQPHETXZDMYNJ-UYXZNNOOSA-N 624.591 3.809 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95857167 SZFCSSGMYOAHAN-VKIDHGPPSA-N 575.703 3.885 0 1 KHAF C[C@@H](N[C@H]1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(N)Cc3ccccc3C2)CC1 96306983 DHZMSCBRESVQNW-JDNBVNQFSA-N 629.249 3.615 0 1 KHAF COc1ccc(OC)c(C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c1 104593979 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C[C@H]1CCC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@]32C)=NC1 2356627053 URNJOARGPPMSPQ-RUIJGEJXSA-N 575.787 3.516 0 1 KHAF CC[C@H](C)[C@@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 2356761028 BKGMBKWOGOKVGW-JMWMNHOVSA-N 583.682 3.671 0 1 KHAF CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C 4098491 KGRSGRNSVOPQEA-NNQIDPCFSA-N 534.701 3.899 0 1 KHAF in-vitro O=C(O)C[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)C(=O)Nc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F 26580265 GYNMWNYVAHDETC-LADGPHEKSA-N 637.542 3.900 0 1 KHAF Cc1ccccc1/C=C1\CS(=O)(=O)C[C@H]2C1=NN(CCCN1CCN(C)CC1)[C@H]2c1ccccc1C 29254958 DEBDSFQZADBBBK-TVXLKGAYSA-N 506.716 3.782 0 1 KHAF COC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1 36375674 YNKNSCQZOAFZPG-LSYYVWMOSA-N 523.607 3.742 0 1 KHAF CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](O)CC)S(=O)(=O)c1ccc2ncsc2c1 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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@H](CC(C)C)NC(=O)CN(CCc2c[nH]c3ccccc23)C1=O 95554958 VZNYVWFIOHOCLC-KULFAVDPSA-N 595.785 3.735 0 1 KHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)Cc1ccncc1 95710393 BDZXWMZQBJFLSO-KYTVRQNUSA-N 513.635 3.788 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)OCCCC[C@@H](C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O 95776169 YPSMNOUBSPQRPK-ANKKVJNISA-N 669.845 3.718 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95834193 GINMOGOENYDCNJ-ANSQWYIGSA-N 640.155 3.821 0 1 KHAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1 95834272 WZQYROVUCKXIMR-HFZPWKHCSA-N 609.745 3.775 0 1 KHAF COc1ccc(CN(C)C[C@@H]2Oc3c(NS(=O)(=O)c4ccc(F)cc4)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1 95834581 GQHPHZRCHYBYGP-GGJMMHKRSA-N 585.698 3.987 0 1 KHAF Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95836556 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NHQHTMAUSGMNBW-UHFFFAOYSA-N 670.824 3.544 0 1 KHAF CC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 49802584 MVUGXJWQGZJGAY-RBZFPXEDSA-N 615.563 3.933 0 1 KHAF COc1c(N2CCN(CCC(=O)c3ccc(OCCCC(P(=O)(O)O)P(=O)(O)O)cc3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 58557638 SSHHARHEFHVFQW-IBGZPJMESA-N 739.627 3.806 0 1 KHAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C 82236524 WQHSBSMKPVXBEK-YADHBBJMSA-N 507.075 3.546 0 1 KHAF N[C@@H](CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](CC(Cc4ccncc4)=C[C@H]3C(=O)O2)C2(CCCC2)CCCCC12CCCC2)C(=O)N[C@@H](O)C(=O)O)C(=O)O 85507512 JFLIXCSDCQZLHH-QHRUVWLPSA-N 752.931 3.990 0 1 KHAF biogenic,in-vitro CCOC(=O)[C@H](C)NC(=O)O[C@H](C)CNc1nc(NCc2ccc(OC)c(OC)c2)c2nc(NC[C@H](C)O)nc(NCc3ccc(OC)c(OC)c3)c2n1 95547925 LJNQJWKOXPYLQY-BDTNDASRSA-N 751.842 3.949 0 1 KHAF O=C(O)c1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(CO)cc31)c1cccc(O)c1C2=O 95619157 PXSKWUOTHDALDG-PKTZIBPZSA-N 524.481 3.752 0 1 KHAF endogenous,in-man C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95714819 XCFWJXWRRXWLJG-DYLHXGEVSA-N 566.717 3.872 0 1 KHAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 95821500 WOUYCWRYECKJNE-KERYWQKISA-N 616.781 3.619 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2 95826234 ZVLYFKSMWJQSMB-NOUQMAPCSA-N 613.708 3.636 0 1 KHAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccc(F)cc1)O2 95826784 OGNLTWSVSWDAKR-RHGYRFJNSA-N 529.613 3.740 0 1 KHAF Cc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3c(NC(=O)NC4CCCCC4)cccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95847178 YSGLYMRBMQFYDJ-BCQCSXDESA-N 586.755 3.990 0 1 KHAF COc1ccc(-c2cccc(S(=O)(=O)C[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC 96175781 SWUJOUZAYAJEDL-HHHXNRCGSA-N 592.762 3.875 0 1 KHAF COc1ccc(CCNC(=O)[C@H]2C[C@H](OCC3CCCCC3)CN2C(=O)CNC(=O)OCc2ccccc2)cc1OC 104565705 BKRJNUAEDIIEMB-RRPNLBNLSA-N 581.710 3.855 0 1 KHAF COCCOCCOCC(=O)N1CCN(c2nc(NCc3c(C)cccc3Cl)c3cc(OC)c(OC)cc3n2)CC1 105114520 FBCGOSKZBSOYNQ-UHFFFAOYSA-N 588.105 3.549 0 1 KHAF COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1 147924200 OUTHDANQCLLPES-VGSWGCGISA-N 531.943 3.678 0 1 KHAF CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 150534393 UKLZAJOTYDMUGN-GGFBQSEFSA-N 858.393 3.914 0 1 KHAF COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O 150545748 OOVUZMJRNYWBHB-PERGSQMYSA-N 949.119 3.559 0 1 KHAF COc1cccc(CC(=O)N(CCCN2CCCC2=O)[C@H]2CC3(CCN(C(C)=O)CC3)Oc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc32)c1 165780425 MHNUPOTVEMVRHT-UMSFTDKQSA-N 723.875 3.736 0 1 KHAF CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C 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CC[C@H](C(C)=O)c1cc(OC)c(OC)cc1[C@]1(c2ccc(OC)c(OC)c2)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 587304897 BSHZCFJSZLLKNX-KGNCSLGJSA-N 802.826 3.957 0 1 KHAF O=C(c1ccn(Cn2cc(Br)cn2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587653827 MKSWJNLDLPMYHD-UHFFFAOYSA-N 511.286 3.692 0 1 KHAF CCN(CC)c1ccc(-c2nn(-c3ccccc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587670072 NCBXMEPBXRTXRU-UHFFFAOYSA-N 534.638 3.625 0 1 KHAF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc(Br)c1OCC(N)=O 587677859 MFJHHPAHXQTGTG-LZVRBXCZSA-N 502.178 3.847 0 1 KHAF CC(=O)O[C@H]1[C@@H](O)C[C@@H](C)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O 653722066 ZECDOAHIXHWMRB-ZRWAGWEMSA-N 594.657 3.885 0 1 KHAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1c1sccc1NC(=O)OC(C)(C)C 961778399 DLSXXJKSWYKDHH-CCDWMCETSA-N 578.691 3.876 0 1 KHAF CCOC(=O)c1cccc([C@]2(c3ccccc3CN3CCN(C)CC3)NCCc3c2c(C(C)C)nn3C)c1 962917967 MKYHZBLVJSKEMO-WJOKGBTCSA-N 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C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C 27416568 XDFYGPLODKCKKF-FBQARNPHSA-N 661.800 3.993 0 1 KHAF O=C(NCCOCCO)c1cccc(C[C@H]2C[C@H](Cc3ccccc3)N(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]3c4ccccc4C[C@H]3O)C2=O)c1 28382952 QMTWFIFOSJFJDN-NRVWYRHZSA-N 733.906 3.812 0 1 KHAF CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccc(F)cc2Cl)cc1)C(=O)O 28384693 UVCVUMMPNBQIJC-JHMXWDHMSA-N 534.028 3.534 0 1 KHAF CC(C)C[C@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCO[C@@H]1O 28571721 FYLLWVNXHDSOBP-GAMIOXAUSA-N 584.739 3.559 0 1 KHAF CCN(CCO)CCCOc1cc2cnnc(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)c2cc1OC 29041235 DBCJGJODGKBPQO-UHFFFAOYSA-N 555.586 3.579 0 1 KHAF CC(C)CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O 29342771 AGHNZOVXHIKXMW-STVCLKQXSA-N 682.863 3.866 0 1 KHAF CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(C(C)=O)c1 36093270 BRTWZDQCGNRNRK-LVXARBLLSA-N 510.610 3.941 0 1 KHAF NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)c2ccccc2)C1=O 42834207 JDDMXKAYWDTJMD-PXJZQJOASA-N 537.664 3.665 0 1 KHAF COc1cc([C@H]2OC[C@H]([C@@H](OC(C)=O)c3ccc(OC(C)=O)c(OC)c3)[C@@H]2COC(C)=O)ccc1OC(C)=O 44417721 PZASANOTPOOFGF-VPCISXJNSA-N 544.553 3.726 0 1 KHAF CCC[C@@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C)C1CCCCC1 49794037 VAMRYVROXVDOBE-YDGUDFRKSA-N 687.923 3.998 0 1 KHAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=S)NC(=O)c3cccc(C)c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 66123975 BZMORSVGKHQHCZ-QNMIOERPSA-N 576.627 3.727 0 1 KHAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209858 MHQNOBQXPMXKGV-HSZRJFAPSA-N 500.530 3.611 0 1 KHAF CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H](C)C(=O)OC)S(=O)(=O)c1ccc2ncsc2c1 95553583 JXAMKISCKHUBPM-DCEDVJGZSA-N 591.752 3.985 0 1 KHAF CC[C@]1(NC=O)C[C@H]2CN(CCc3c([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)C1 95595258 LHTRADBEGFGUHV-VJPKGXBBSA-N 838.015 3.745 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@@H]1CN(C)Cc1ccc(C(=O)O)cc1 95702768 FXXNMSSMGFRKAD-UMQWNRPGSA-N 574.678 3.501 0 1 KHAF COc1ccccc1-c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(=O)O)cc1)O2 95712022 XFBSSZTUFSXVIL-ASHZAFPQSA-N 533.625 3.808 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2O[C@@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 95809849 ODDQBWDZYBRLRX-XIWHWFKQSA-N 672.827 3.534 0 1 KHAF CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3c(C)noc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95834792 OIOMLIQJBPNRTR-UFXZXOMWSA-N 545.681 3.950 0 1 KHAF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1cccs1)O2 95862466 VYIYRWJBDGFVGJ-XCGNWRKASA-N 591.712 3.538 0 1 KHAF C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)P(=O)(Oc1ccccc1)Oc1ccccc1 96924012 UAQLMBBPKWAWQT-YUXAGFNASA-N 621.580 3.517 0 1 KHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104199896 ILVFKDTZFRJORN-VWNXMTODSA-N 549.897 3.957 0 1 KHAF Cc1ccc2c(c1)C(=O)N([C@H](C[C@@H](C)c1ccccc1)C(=O)NCCN1CCOCC1)[C@H](Cc1ccc(O)cc1)C(=O)N2 104375866 HNXZYDGTOLYGLD-RYHYHUEASA-N 584.717 3.717 0 1 KHAF Cc1ccc2c(c1)C(=O)N([C@H](C(=O)NCCN1CCOCC1)C1CCCCC1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 104377757 RIKYCPBXMUVQRM-JSOSNVBQSA-N 633.790 3.862 0 1 KHAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(C(=O)CNC(=O)OCc3ccccc3)C2)c1 104628271 WZCJEZDCXNQOGD-XCZPVHLTSA-N 563.626 3.606 0 1 KHAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](CSCc3ccccc3)C(=O)N3CCCNCC3)cs2)c1 104961787 QNKRAALEJPUWMX-XMMPIXPASA-N 540.711 3.681 0 1 KHAF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1[C@H](N[C@@H](CC(C)C)C(=O)NCCN1CCOCC1)C(=O)NCc1ccccc1 113899867 COOSUMPUMITVBK-XCZPVHLTSA-N 612.171 3.808 0 1 KHAF CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CN)[C@H](c2cccc(Cl)c2)[C@@]12C(=O)Nc1cc(Cl)c(F)cc12 145690528 CHOOPCQVUSZOHF-NVHWNKAKSA-N 551.490 3.709 0 1 KHAF CCS(=O)(=O)C[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O 149335965 AVXGBMXCKBNWOV-PUHABZHSSA-N 539.742 3.997 0 1 KHAF CC(=O)Oc1cccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)c1C 149807105 SQZLJTWNEPIFEC-UHFFFAOYSA-N 558.616 3.626 0 1 KHAF COC(=O)[C@@H]1CCCN1C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC/C=C\COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)N3CCC[C@H]3C(=O)OC)cc2OC)c(OC)c1 150585832 PGNMWXBNVDCXMQ-ASPXWVGXSA-N 863.028 3.631 0 1 KHAF COc1ncc(-c2nc3c(n2C(C)C)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCC(=O)N(C)C2)C3=O)c(OC)n1 169705523 YRPAOUCIGFSOET-DYESRHJHSA-N 525.009 3.758 0 1 KHAF COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCOCC1 199804516 SBUNUJSYMHWUOI-LXFBAYGMSA-N 586.668 3.703 0 1 KHAF O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](OC(=O)/C=C\c2ccc(O)cc2)[C@@H]1O 238734591 LHMKSPOTCLVAKR-IGLOKNHYSA-N 724.671 3.990 0 1 KHAF COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3NC(=O)c3cccnc3)nn1)CC2 299837028 OCZHGNCLZXTBRC-UHFFFAOYSA-N 514.586 3.580 0 1 KHAF CCN(CC)S(=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 586913370 YROKWFJHHMUQCY-QKJKAYCZSA-N 671.857 3.991 0 1 KHAF COC(=O)c1ccc2nc(-c3cn(C4CC4)c4c(F)c(N5C[C@H](C)N[C@H](C)C5)c(F)c(N)c4c3=O)[nH]c2c1OC 587176918 JTDLQJAMAWEVFM-BETUJISGSA-N 552.582 3.722 0 1 KHAF CCOc1cc([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)ccc1OCc1cccc(F)c1 587293828 JPWISKYYNNKFAL-FBYUKEOBSA-N 690.673 3.754 0 1 KHAF Cc1ccc(-c2ccc([C@]3(C)Oc4cc(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 587311287 QQZRXIBPAOAIOU-CBECFOCPSA-N 626.658 3.787 0 1 KHAF CCOC(=O)C(=O)C[C@]1(c2c(C)[nH]c(C(=O)OCC)c2C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587590547 SQGBYHAQPALFII-SKCUWOTOSA-N 521.522 3.893 0 1 KHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 962625174 BUAPZLZUNPVBHC-KSSFIOAISA-N 525.785 3.601 0 1 KHAF CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@]5(O)C(=O)N(C)CC[C@@H]5[C@@H]5CCCN6CC[C@]43[C@H]56)C2)C1 1857767760 LOBSERJDVRLBSL-QDAYBNSDSA-N 751.969 3.808 0 1 KHAF COc1ccc(C=CC(=O)N2CCCCNCCCN[C@H](c3ccccc3)CC(=O)NCCC2)cc1OC 2356412201 KHXMIZBSBCSMPA-SANMLTNESA-N 522.690 3.546 0 1 KHAF COC(=O)[C@H](C(C)=O)[C@@H]1C(C)(C)[C@H](O)[C@H]2CC3=C4CC(=O)O[C@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O 2356614793 IDNOSJLOULYFBE-VKVJNGNISA-N 512.599 3.971 0 1 KHAF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@@]3(OC(C)=O)[C@](C)([C@@H]4CC[C@]5(C)C(=C4[C@H](OC(C)=O)[C@]13O)[C@H](OC(=O)C(C)(C)O)C(=O)O[C@@H]5c1ccoc1)[C@@H]2CC(=O)OC 2356647742 VMLJBDMMPGMLSB-XDPNYVLESA-N 770.825 3.739 0 1 KHAF CCN[C@H](CCC1=CCNC(N)=C1)COc1cc([C@@H]2C[C@@H](O)C[C@@H](CCc3ccc(O)c(OC)c3)O2)cc(OC)c1O 2356806225 AFRBYGUSEGNCHD-RAKSCHNQSA-N 583.726 3.796 0 1 KHAF COc1ccc(Br)cc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)N[C@@H]1CCCCNC1=O 4211416 MLPMJVUDNZEHOC-YFVAEKQCSA-N 520.811 3.988 0 1 KHAF CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1 14943767 JGKDWWQATLKFHB-UHFFFAOYSA-N 614.792 3.948 0 1 KHAF N=C(N)c1ccc(S(=O)(=O)NCC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 26392553 RSUUFOSQEAFIJT-UHFFFAOYSA-N 533.698 3.893 0 1 KHAF O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]12)Oc1cncs1 26723375 LGAXXBPDVKYGGT-LGUCIEFOSA-N 567.664 3.693 0 1 KHAF O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 28711680 QWEZKFRCENTWML-SSEXGKCCSA-N 673.880 3.891 0 1 KHAF CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCO)CC2)C1 28762452 BIAYMPCMEWZNRY-QFIPXVFZSA-N 556.754 3.801 0 1 KHAF 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568.187 3.849 0 1 KHAF CS(=O)(=O)NC[C@@H]1C[C@@]2(c3ccc(F)cc3)N[C@@H]1CC[C@@H]2NCc1cc(OC(F)(F)F)ccc1OC1CC1 28568261 NUTYWRAIFXRNNI-IJELEPPBSA-N 557.610 3.940 0 1 KHAF CC[C@@H](Cc1cnc2cc(N)cc(N)c2n1)c1ccc(C(=O)N[C@H](CCCNC(=O)c2ccccc2C(=O)O)C(=O)O)cc1 29408109 ZZRVJQJYUZWUFN-HFJWLAOPSA-N 598.660 3.622 0 1 KHAF COCC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C 43682735 JWLKABCMSVKVQR-WWULFLFHSA-N 575.054 3.820 0 1 KHAF CCOc1ccccc1N1CCN(CCCn2ncc(N3CCN(CCOc4ccccc4OC)CC3)c(Cl)c2=O)CC1 44306205 XASVUKBSHRZYMG-UHFFFAOYSA-N 611.187 3.717 0 1 KHAF CC(C)(C)OC(=O)NCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O 66258652 PUURQYDWRGSCDC-UHFFFAOYSA-N 577.726 3.864 0 1 KHAF COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COC2=C[C@H]3C(=CC=CN3CCCO)C=C2)cc1 71280741 BSWXEYZBVSQHOV-NYDCQLBNSA-N 587.717 3.963 0 1 KHAF CSCCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1 82220097 RKBVQJXNJXOABD-DNQXCXABSA-N 519.708 3.739 0 1 KHAF 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CNC(=O)N(CCc1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 788140 ZETYHWBQFFARKJ-MHZLTWQESA-N 566.674 3.511 0 1 KHAF O=C(c1ccc2c(c1)OCO2)N(Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1)C[C@H]1CCCO1 12048305 XXDQEIHZEOCTME-HSZRJFAPSA-N 507.562 3.885 0 1 KHAF N=C(N)c1cccc(Oc2ccc(N)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 13442937 SYOTWQBTJARFEQ-UHFFFAOYSA-N 501.568 3.912 0 1 KHAF COc1ccc2c(C)c(CC(=O)N[C@H](C(=O)NCCCCCC(=O)O)c3ccccc3)c(=O)oc2c1C 15967614 SZGIUAYWLPFQBG-VWLOTQADSA-N 508.571 3.580 0 1 KHAF biogenic CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[S@](=O)c1ccc2ccccc2c1)NS(C)(=O)=O 26015724 UAYRWLHEPYFSRG-WRSYFVHESA-N 663.862 3.725 0 1 KHAF CC(C)Oc1ccccc1N1CCN(C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)CC1 26283556 MCCWDRVXIBWEIB-DEOSSOPVSA-N 577.081 3.841 0 1 KHAF CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)c(F)c(F)c1F 27109873 UPMCQRUMTCKRAR-QMTYFTJSSA-N 596.505 3.663 0 1 KHAF CC[C@@H](C)C1(Cc2nnnn2C)CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 28949832 AWOJJPZZOHGJMY-ZFWHIUCFSA-N 578.161 3.503 0 1 KHAF Cc1ccc(CN(C)C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1 28952331 PVLOUXXXZOSIQQ-QFIPXVFZSA-N 520.596 3.584 0 1 KHAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C1 29208502 GXENQLUSOCKXDN-KWXIBIRDSA-N 594.709 3.565 0 1 KHAF COc1ccc(CCNc2nc(NCCCn3ccnc3)ncc2C(=O)NCc2ccccc2)cc1OC 45316389 ORORJXUMESQEBQ-UHFFFAOYSA-N 515.618 3.777 0 1 KHAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(O)C5 49683238 CBCDJVHZCGLUEX-QMPYPHJRSA-N 661.799 3.824 0 1 KHAF C[C@@H]1/C=C/CCCOC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C1 49867601 FNDLGXIYGVROOE-ITWWEASLSA-N 558.679 3.867 0 1 KHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 73140363 CHGVZCBTDICBPS-UHFFFAOYSA-N 528.389 3.676 0 1 KHAF COc1cc2nc(NCCCCNC(=O)c3ccc(OC(C)C)cc3)nc(NC[C@H](C)O)c2cc1OC 82119843 ORCBWZMAORVFLI-SFHVURJKSA-N 511.623 3.849 0 1 KHAF CCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C 82165379 QWTIHHPDVDOXLP-RPWUZVMVSA-N 500.684 3.510 0 1 KHAF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCc2cccc(OC)c2)[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](O)[C@]1(C)O 95545450 GSEWUJDGVFAPMB-PATREKAYSA-N 751.955 3.707 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2CC1=O 95824806 PWQJQDUPMGWGNH-MKVNITDJSA-N 632.783 3.829 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2c(NS(=O)(=O)c3cn(C)cn3)cccc2C1=O 95838513 DQJASTCPTZTXMM-NXMSCROESA-N 610.564 3.880 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2O[C@@H]1CN(C)Cc1ccncc1 95846128 MHXWIEOUZGCBIB-XMERXJNXSA-N 573.115 3.888 0 1 KHAF C[C@H](NC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCOCC4)cc3C(=O)N2C)O1)c1ccccc1 95892434 WAYURCNVSZNHRI-CVTGAKCISA-N 535.641 3.700 0 1 KHAF C=CS(=O)(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NOC)n2)c1 96937389 KZSXMHYYASKTBU-UHFFFAOYSA-N 504.956 3.802 0 1 KHAF CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OCCC[C@H](O)C[C@@](C)(O)CC(=O)O 100059988 FPMYZHYONYFBNX-CPQIZGHHSA-N 502.434 3.687 0 1 KHAF in-vitro COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccc(C(C)(C)C)cc3)C[C@@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1OC 104596358 OUPXPHKOPBTEBJ-DHGWXOEBSA-N 607.748 3.946 0 1 KHAF COc1cc2nc(N3CCCN(C(=O)c4cc(F)ccc4C)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 105123294 ZASXWJDGQCMNDW-QFIPXVFZSA-N 550.635 3.528 0 1 KHAF CCOC(=O)c1nc(-c2ccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)cc2)nc(N2CCOCC2)c1OCC 118161308 MCIGABAJFIRSHI-UHFFFAOYSA-N 569.640 3.603 0 1 KHAF COC(=O)Cc1ccc2c(C(C)=O)cn(CC(=O)N3[C@H](C(=O)NCc4cccc(Cl)c4F)C[C@H]4C[C@H]43)c2c1 148187930 SCIRPTVFUQFQCK-XANCMCCPSA-N 539.991 3.658 0 1 KHAF O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(F)c(Nc2ncnc3cnc(N4CCOCC4)nc23)c1 148274726 DBHUIOMOLAVFAS-UHFFFAOYSA-N 514.443 3.805 0 1 KHAF CC[C@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](C)NC1=O 162796186 DRJVTLQXRKTYRY-FUEDQDKVSA-N 762.959 3.630 0 1 KHAF Cc1ccc2c(c1)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)N2 164662812 LSTHITYAKAWGMU-JHOUSYSJSA-N 655.796 3.914 0 1 KHAF N=C(C/C=C(\N)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)N1CCOCC1 169704606 XEIJGSZLPPJMDB-FQSGDFESSA-N 501.513 3.684 0 1 KHAF CCOC(=O)C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 208099780 QKBGDYXZAGAIEB-SPLOXXLWSA-N 572.519 3.975 0 1 KHAF CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cc(C#N)n3-c2ccccc2C#N)c2ccccc2O[C@H]1C 220133491 KHKFKZNJPUHKFA-SGHJWQDXSA-N 532.604 3.781 0 1 KHAF Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CCS(=O)(=O)N1CCNCC1 220799727 JTGQBGIARHGVTH-UHFFFAOYSA-N 500.587 3.600 0 1 KHAF O=C(O)CNc1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1 223026313 WCSFUPNVELAOTD-CMDGGOBGSA-N 507.554 3.843 0 1 KHAF COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=C[C@@H](O)OC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)/C=C/c4ccccc4)[C@@]1(C)[C@@H]23 255272389 UXZATVXPLVSPKB-RPRJZBLZSA-N 634.722 3.508 0 1 KHAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4cc(Br)c(Br)cc4[nH]3)c2N)C1 586956019 YRMDWABIBGZIFZ-UHFFFAOYSA-N 500.216 3.655 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)c(Cl)c(Cl)c2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587283234 DPSXFFGTILKLQH-OLWZCUMPSA-N 625.841 3.597 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@H](c2cc(Cl)cc(Cl)c2OC(F)F)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587289181 LYFDZYNBJUBWSS-AHCXOQHISA-N 657.402 3.545 0 1 KHAF C[C@]1(c2cccc(Oc3ccccc3)c2)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 587310080 ZQWBEQUSXSLQLW-XJSBJYOESA-N 628.630 3.604 0 1 KHAF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4c(N)c(C(=O)O)cc(Br)c41)[C@@H](C2)C3=O 587416624 BSJCBNQCKCIDRI-MQNRADLISA-N 506.308 3.974 0 1 KHAF CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@]1([C@@]2(C)CO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](C)O 587567950 AWSIFZFCYSRKST-GBHJYWSBSA-N 766.933 3.702 0 1 KHAF CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587840992 OPAFMAHPIQRENQ-PEBXRYMYSA-N 513.429 3.570 0 1 KHAF COc1cc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)ccc1OS(=O)(=O)c1ccc(C)cc1 963683426 BBSZMVZQCXEDCY-QYDYLWNGSA-N 616.692 3.893 0 1 KHAF CN1Cc2c(C3=C[C@@H]4CN(CC(=O)N(C)C5CC(O)C5)C[C@H]4C3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772592811 XXTBXEYKRVDSKT-IGBVOLGGSA-N 501.606 3.636 0 1 KHAF COc1cc(Br)ccc1-n1cc(C(=O)NCC(=O)NCCc2ccccc2)c2ccccc2c1=O 1772609913 PTHVUZFNLDEPMM-UHFFFAOYSA-N 534.410 3.851 0 1 KHAF 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](OC(=O)NCCNC(=O)/C=C/c2ccc(Cl)cc2)[C@]1(C)O 1772643026 XBQYNGMGODZEBE-HBMYFCQUSA-N 838.436 3.940 0 1 KHAF COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCO)cc(N3CCCCC3)c2)c1 1857541212 FTVBVWNZKYPGOY-AJQTZOPKSA-N 602.776 3.635 0 1 KHAF CCCCNC[C@]1(C)C[C@@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 1857576322 PTCIJNXQCVATBM-SHHGUHCFSA-N 587.538 3.532 0 1 KHAF CCCCC(=O)O[C@@H]1C=C[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](OC(C)=O)[C@@H]2[C@H]1C 2356312835 MQAGJESGSBFSRU-ATFXVGCOSA-N 534.646 3.813 0 1 KHAF CCCCCC(=O)O[C@@H]1CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@@H]2C(C)=C[C@H](OC(C)=O)[C@H](OC(=O)CC)[C@]12C 2356384184 CVHADPUAYKPFQI-BLDPXVSRSA-N 578.699 3.708 0 1 KHAF CO[C@H](C(=O)N[C@@H]1CC[C@H](OC(=O)CCCCCCCCCCCC(C)C)CN(C)C1=O)[C@H](O)[C@@H](O)[C@@H](O)C=CC(C)C 2356570685 RQRHVQYJHQBVNL-CZYHQVNSSA-N 612.849 3.892 0 1 KHAF CO[C@@H]1C(C)=C[C@@H]2C(=O)O[C@H]3C[C@@H](CC=C(C)[C@H](O)[C@H](C)C=CC=C4CO[C@@H]1[C@@]42O)O[C@]1(C3)C[C@H](O)[C@@H](C)[C@H](C(C)C)O1 2356579714 COVVXXPWZYVADP-JBXGLYAASA-N 602.765 3.766 0 1 KHAF O=C(C[C@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O[C@@H](c2ccccc2)CNC1=O)NCCO 72140748 CZRCQHICTYEGOU-VKXSOTCQSA-N 611.695 3.759 0 3 KHAF CN1CCN(C(=O)c2cc3c(c(-c4cccc(Br)c4)n2)[C@@H](CCO)N([S@](=O)C(C)(C)C)C3)CC1 95569076 LJRCCVDJIPBGAB-IFXFPORBSA-N 549.535 3.600 0 3 KHAF Cc1ccccc1NC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95892444 OHWARPJAHQLGJA-JHMXWDHMSA-N 506.603 3.936 0 3 KHAF CC(=O)N1CCC2(CC1)C[C@@H](N(CCCN1CCCC1=O)C(=O)NCCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 4360530 XKVCYLFJGPUTHS-WJOKGBTCSA-N 645.801 3.631 0 1 KHAF COc1cc(OC)c(NC(=O)[C@@H](CC(C)C)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1Cl 15957777 MECMKPWWZQRFON-FUHIMQAGSA-N 517.026 3.701 0 1 KHAF biogenic O=S(=O)(N[C@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@H](Cc2ccccc2)N1)c1cccc(C(F)(F)F)c1 28977562 CMIGCPSMUVIJCI-ICDZXHCJSA-N 620.675 3.939 0 1 KHAF CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CC[C@H]2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 34803874 BWAPWBLINFCSAX-MNWJQILNSA-N 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3.591 0 1 KHAF COc1cccc(CNC(=O)[C@H]2C[C@@H](OCC3CCCCC3)CN2C(=O)CN(C)C(=O)c2ccccc2)c1OC 104577126 TYLQKDXRPZJBRZ-CLJLJLNGSA-N 551.684 3.659 0 1 KHAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 104583484 KHZRUHNVFSJFHU-ACNFANBVSA-N 565.711 3.768 0 1 KHAF COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCCSC)c(OC)c1OC 104634707 QQEODEVNCDTKKW-ZSXQTNLUSA-N 528.671 3.781 0 1 KHAF CCC(=O)[C@@H](C)[C@@H]1O[C@@]2(O[C@@](O)([C@H](C)c3oc(CC)c(C)c(=O)c3C)[C@H](C)[C@H](O)[C@@H]2C)[C@@H](C)C(=O)[C@H]1C 138327970 LEPZJIOTHLJGCD-FYDSUEPBSA-N 520.663 3.826 0 1 KHAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](n1c(O)c3n(c1=O)C(=N)CC3)C2 169714300 YLUGFROWSBJMJO-YOZPAVSOSA-N 538.714 3.804 0 1 KHAF C/C=C(\C)C(=O)O[C@H]1C(C)(C)[C@H](CC(=O)OC)[C@]2(C)C(=O)[C@@]1(O)[C@@H](OC(C)=O)C1=C3[C@@H](OC(C)=O)C(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 210474099 CQEZJOHJWKCMJF-PUKNCZPVSA-N 684.735 3.871 0 1 KHAF 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CC(C)c1cn([C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O 17655331 GCKODGMYILQELF-UMNYJUJISA-N 598.608 3.866 0 1 KHAF COc1ccc(SC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1 26018692 JZFOEBZUSWFYSE-YTCPBCGMSA-N 627.829 3.565 0 1 KHAF Cc1c2cc(c(C)[n+]1-c1ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc1)CCCCCCCCC2 26398206 OPURNPRECWSMQM-UHFFFAOYSA-N 550.752 3.709 0 1 KHAF O=C(C[C@@H]1CCCN1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1 27437394 KSRYMSVYVHDTHG-IZZNHLLZSA-N 541.140 3.990 0 1 KHAF CCCCCC[C@H](C(=O)N1C[C@H](Oc2ccc(CC(=O)O)cc2)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 27636656 NVBICAJOAFEGRK-GPXOXTDOSA-N 656.714 3.654 0 1 KHAF Cn1ccnc1COc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 27853194 NBVQORRDUPOJRB-FQLXRVMXSA-N 613.162 3.743 0 1 KHAF O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2 28568424 GTSHXMCHGDUGRQ-IBGZPJMESA-N 525.631 3.982 0 1 KHAF 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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCCn1ccnc1 95608820 GFFKPJWVOXRRTB-LEBFSMOPSA-N 791.028 3.815 0 1 KHAF CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O 95609958 LRIRHXFFCRDGFC-MDOFDWFASA-N 837.334 3.721 0 1 KHAF CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95692049 PRLREIFIMPFNBP-SEPYTNNBSA-N 510.056 3.577 0 1 KHAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1 95702431 ORWPCAPOQXMHFJ-UDCNLSRBSA-N 580.675 3.721 0 1 KHAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95732780 YWADXHNDBHGHLS-CGQTXMLISA-N 568.692 3.992 0 1 KHAF CNC[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95753944 OPIQAKQROYPQNZ-ZZWZOVRCSA-N 565.708 3.641 0 1 KHAF C[C@H]1CCCCO[C@@H](CN(C)S(C)(=O)=O)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1 95754094 ZPGALQDMRVAORJ-VKDGWMQASA-N 609.708 3.655 0 1 KHAF COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95832677 OHGMTZSZMHFMGS-CZBREUMFSA-N 602.754 3.690 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccccc1 95847371 RZWKKKVVKDYHLQ-LGVUCKNBSA-N 545.640 3.647 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3ccccc3)cc2C1=O 95855008 IXEHCBNAXYUEHN-GGJMMHKRSA-N 581.691 3.538 0 1 KHAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCCc1ccccc1 95885116 OMSXRPOVUJZPFL-FQUZAXHOSA-N 506.565 3.564 0 1 KHAF C[C@@H](NC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@H]2[C@@H](CO)O1)c1ccccc1 95902014 PKVMSJKEIKOOIO-QCDCGYHRSA-N 530.577 3.930 0 1 KHAF COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 96174511 CTFVUYDEBWSIDJ-NSHDSACASA-N 538.005 3.732 0 1 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150520864 WXQMHSZOOUNWNY-UFDJXACCSA-N 889.196 3.574 0 1 KHAF C[C@@H](N1CCn2nc(-c3cccc(C(F)(F)F)c3)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339847 SYDKFMVMWQKNKR-IQMFZBJNSA-N 519.478 3.626 0 1 KHAF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]1O 169632496 XZNBERHATFTSDO-AIDKSLHASA-N 652.759 3.585 0 1 KHAF O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@H](CO)c3ccccc3)s2)nn1 169698198 HQZPSEQEPZPSJV-JOCHJYFZSA-N 516.627 3.789 0 1 KHAF Cn1cc(-c2nccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(S(C)(=O)=O)cn2)c1=O 205386238 DDDRXCYXARZQIL-UHFFFAOYSA-N 604.664 3.617 0 1 KHAF C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCc2cccc3ccccc23)C1=O 253683331 BGGYSYKHHPNRSU-MBDJJRNASA-N 555.679 3.590 0 1 KHAF CNCc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(CNC)cc5)CC4)CCC3)CC2)cc1 253695582 BYEMJGMHCNFXPB-AQOUDTPCSA-N 720.916 3.845 0 1 KHAF CC[C@@H](CC[C@H](O)/C=C/[C@H]1[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O 299822801 CUCRZDJHVWSMQX-XSRXAVNDSA-N 510.624 3.815 0 1 KHAF C[C@H](CCC(=O)NCCNCCNCCN)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 299870201 PGUNLBUELRAXEJ-RBLMHFCWSA-N 504.804 3.677 0 1 KHAF in-vivo COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N[C@@H](CO)Cc2ccccc2)c(OC)c1 299874135 AWIWGTDRSIWVAL-LARUCZGFSA-N 503.599 3.581 0 1 KHAF COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(N3CCCCC3=O)cc2)cc(OC)c1OC 473113013 HFNQBKBLIROWNL-UHFFFAOYSA-N 546.580 3.833 0 1 KHAF CCS(=O)(=O)c1cccc(Cc2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c1 586921371 HCZHIHWHOOKOHT-UHFFFAOYSA-N 545.709 3.990 0 1 KHAF 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)ccc1OCc1ccc(Cl)cc1 587285749 NPXPYUNUWOVMJK-BGQHGEOJSA-N 693.101 3.878 0 1 KHAF C[C@]1(c2ccccc2OCc2cccc(F)c2)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 587292503 BXOFGVHGCDOUKE-NVGCTPTOSA-N 660.647 3.529 0 1 KHAF C[C@]1(CSc2nc3cc(Cl)c4cccnc4c3o2)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 587312499 BLYCNBKVGPMMLR-OTMUSMBBSA-N 709.129 3.790 0 1 KHAF CCOC(=O)C[C@@]1(CN2C(=O)c3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587345419 ZLUNLEOLAIGHDS-YWEHKCAJSA-N 503.482 3.878 0 1 KHAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)=C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 587490363 XHZHMHIUEOXDQY-MLTGKEEBSA-N 770.740 3.870 0 1 KHAF CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O 587651551 WBNNRRLYBZAXJV-JZZLWBRQSA-N 774.985 3.998 0 1 KHAF Cc1cc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)c2nc(N3CCOCC3)cc(=O)n2c1 587789780 GAQSHBOKODOQMJ-OWJWWREXSA-N 501.400 3.539 0 1 KHAF NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1Oc1ccc(F)c(NS(N)(=O)=O)c1 653798268 ZCFABNOAWPFFLB-UHFFFAOYSA-N 578.310 3.959 0 1 KHAF O=c1nc(O)c(F)cn1[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(NCc2ccccc2)OCc2cccc(Cl)c2)O1 653882175 XBFULUWHYCPMMP-LDNGWJHISA-N 539.884 3.521 0 1 KHAF C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H]4NC5(CC5)Cc5ccc(Br)cc54)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O 961315302 BKMBLECTLDTKIJ-PICILKFYSA-N 758.747 3.733 0 1 KHAF CCOC(=O)[C@@H](Oc1ccc(C(F)(F)F)cc1)[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963706665 WQWCWYHIOKMZEK-MMGVRFDJSA-N 600.590 3.963 0 1 KHAF Oc1ncn(-c2ccc(-c3c(CCc4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cc2)n1 1772617819 UNWZKRASUFHYQI-UHFFFAOYSA-N 518.581 3.853 0 1 KHAF Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCn1cc(COCCOCCOc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)nn1)c1nnc(C)n1-2 1857642327 QDKBKEFTDKCTPJ-XZWHSSHBSA-N 869.361 3.611 0 1 KHAF Cn1cnc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c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c1c[nH]c2ccccc12)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C 2356847286 OVPJHKWQAPWZMB-UBLLTGQXSA-N 711.993 3.660 0 1 KHAF CNC(=O)N(CCc1ccc(OC)c(OC)c1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 771281 PEAYOHZEZPLGFT-XXBNENTESA-N 526.678 3.870 0 1 KHAF CC(C)[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CSCc1ccccc1 787404 MKUVIZLWEYJIPQ-LOSJGSFVSA-N 559.132 3.509 0 1 KHAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@H]1CCCO1)C(=O)COc1ccccc1)c1cc(C(=O)N(C)C)ccc1O2 787727 KLOXTXGIYPFQNO-XNMGPUDCSA-N 549.668 3.680 0 1 KHAF CC(C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1c1ccccc1)N(C)C 4098492 QMQZKCJJHAIMPG-RIINEJRYSA-N 554.691 3.706 0 1 KHAF in-vitro O=c1[nH]c2ccccc2c(=O)n1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 26377348 AUDLXWKLEAZHMP-SQHAQQRYSA-N 502.565 3.863 0 1 KHAF CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O 26820177 JWWUDNFHBYGDPE-NGSHPTGOSA-N 512.647 3.958 0 1 KHAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 27213419 MTEAQIREWLXBPI-MOMDTQCHSA-N 687.672 3.741 0 1 KHAF COc1ccc([C@@H](CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC 34947250 KCPZTHQHJHVUCK-HSZRJFAPSA-N 503.555 3.548 0 1 KHAF CCc1cc(CN(C)CC(C)C)cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c1 43207554 KHSWQSGTWGVPLE-SANMLTNESA-N 538.689 3.773 0 1 KHAF CCOC(=O)CCC(=O)N(Cc1ccccn1)c1ccc2c(c1)O[C@](C)(COc1ccc(C(=N)N)cc1)CN2C 44406288 RQOLDEOLODYRCM-PMERELPUSA-N 545.640 3.908 0 1 KHAF CC(C)(C)c1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 45288273 MYCDTBBOBTWXGU-MUUNZHRXSA-N 513.633 3.828 0 1 KHAF CC(C)[C@@H](NN(C)Cc1cncs1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 49683359 MQUOPGHZTDEKIU-XUGMXUHBSA-N 665.857 3.682 0 1 KHAF CNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](C(C)C)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2 49785944 UASFIPPWBRKGEQ-RBZFPXEDSA-N 615.563 3.804 0 1 KHAF O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@@H]2CC=C(c3ccc4c(c3)OCO4)CC2)C1 72142919 GYICATPFUUQVPD-OAQYLSRUSA-N 501.505 3.600 0 1 KHAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCc1ccc(OC)c(OC)c1)C(=S)NC)CC(C)(C)O2 82177983 JLXRZEYOWTUODC-IRLDBZIGSA-N 529.703 3.856 0 1 KHAF Cc1ccc(NC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 95606294 ISFONDKXOYCMHN-FLLNZLDLSA-N 826.952 3.561 0 1 KHAF CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1Cl)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 95610391 QHJZZUGMLYQWCE-GZXHTMMISA-N 847.370 3.906 0 1 KHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2 95732670 MYWSUSXCAZFZDP-MWXNICTNSA-N 609.745 3.685 0 1 KHAF 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)S(=O)(=O)c1ccc(Cl)cc1 95782822 XCBFADGPBIBFHR-WAHOFHFDSA-N 726.318 3.991 0 1 KHAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O 95833135 GMSCSXXTQHBVRR-YZIHRLCOSA-N 566.680 3.871 0 1 KHAF Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1 95833855 QITYESPGGQLBIA-TYPXCFOJSA-N 595.718 3.846 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@H]1CN(C)S(=O)(=O)c1ccccc1 95835366 UDQDPKYCXSECMQ-UZINWLIJSA-N 572.728 3.682 0 1 KHAF 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CC(C)=CCCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 255201321 BZOWWSLYTZHNSX-RHWGVSBISA-N 652.910 3.686 0 1 KHAF CC(=O)O[C@H]([C@H]1C[C@@H](C)C2=C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O 255286715 ZCSVUFHAYKXCBP-DTRBVHDJSA-N 662.861 3.596 0 1 KHAF CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C 299812761 RCINICONZNJXQF-QFXKKZMASA-N 853.918 3.736 0 1 KHAF CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1)OCC 299874849 BZWKLLLXNFBQBW-SDHSZQHLSA-N 538.622 3.539 0 1 KHAF CCCCOc1cc2nc([C@@H](NS(=O)(=O)c3ccc(OC)cc3)[C@H](C)O)[nH]c2cc1Br 586939533 VTGBKXPOOVTVHJ-RBZFPXEDSA-N 512.426 3.913 0 1 KHAF O=C(O)Cn1cc(I)c(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)n1 587185820 OIJPJGPYBWVKIR-UHFFFAOYSA-N 515.027 3.897 0 1 KHAF CC[C@H](C)[C@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587204138 IOIZTNHOANJQMV-PGXXRXHMSA-N 549.603 3.724 0 1 KHAF C[C@@]1(COc2ccc3cc(Br)ccc3c2)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 587282990 RSNHJUJVAYYICW-WVTCYKEDSA-N 695.515 3.649 0 1 KHAF CC1=CCCC(C)(C)[C@H]1CC[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 587310688 JNEAGRKZKLTTKM-CZIAZIHLSA-N 610.700 3.817 0 1 KHAF COC(=O)[C@@H]1C[C@H](C(=O)OC)[C@@]2(CN1C(=O)c1ccccc1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347125 SYHGZEVDOZERRT-CKESKMBCSA-N 547.535 3.506 0 1 KHAF CO[C@@H]1C[C@@](O)(C(=O)c2ccccc2C)[C@@H]([C@@H](O)[C@@]2(c3ccccc3C)CC(=O)c3cc(C)cc(N)c3O2)O1 587409847 USLJQOGZMSIMOA-XRGONJOWSA-N 531.605 3.791 0 1 KHAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(c1ccc(N)c(Br)c1)C(F)(F)F 961948261 FZOQQOAEJIQSGE-NLJOTIRTSA-N 619.438 3.529 0 1 KHAF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(C=C(C(=O)O)Oc3cc(O)ccc32)N1C(C)=O 963327991 BWTLOJSSDDNHOZ-IAQPGQJMSA-N 759.746 3.800 0 1 KHAF CN(CC1(C)OCCO1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 1772581849 XLSSXPGPDWQXEH-UHFFFAOYSA-N 659.094 3.786 0 1 KHAF O[C@](Cn1cncn1)(Cn1cnc(SCc2ccc(Br)cc2)n1)c1ccc(F)cc1F 1857545011 MWUGMBMKMVKMNK-HXUWFJFHSA-N 507.364 3.791 0 1 KHAF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O 1857598216 AJNDOAFSDODDFW-YDPTYEFTSA-N 736.911 3.711 0 1 KHAF CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccccc1)[C@@H](C)CC 1857751120 DEGVNUBLWNMDPW-OPCGVKDQSA-N 601.792 3.738 0 1 KHAF CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 1857755053 PFFGTJRBMZAJAF-QVIKPXBWSA-N 636.867 3.504 0 1 KHAF 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@]6(CCCO)COC[C@@H]7CCC[C@@H]5[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O 2356364220 QOHOAMLCSLTHCE-RLHKAEARSA-N 736.811 3.515 0 1 KHAF CC(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](C[C@H](O)[C@@]3(O)C[C@@H](O)C[C@H](O)[C@]23C)[C@@H]2CC[C@@H]([C@H](C)[C@@H]3C[C@@]3(C)[C@@H](C)C(C)C)[C@]21C 2356485259 YVIIYLNDSBRNFS-OMBBWYRGSA-N 550.777 3.530 0 1 KHAF COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@@H](O)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@H]2O)ccc1O 2356595217 XPIXCPCSKJDZLU-XMTAACDWSA-N 770.696 3.704 0 1 KHAF CNC(=N)NCCCC=CCCC[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)CC[C@H](C)[C@H](O)C[C@@]2(OC)O[C@H](C[C@H](O)[C@@H]2O)C[C@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C=C[C@@H]1C 2356607669 ZKQAGHSYEYKUBI-DGDONKGESA-N 986.339 3.589 0 1 KHAF CCC[C@H](O)C[C@@H](O)CC(=O)CCc1ccc(O)c(OCN2C=C3N=CC(Cc4cccc5c4CC=N[C@H]5N)=C3C2)c1 2356814834 CLOMLOZVDQIJRI-ZNZRUVHSSA-N 572.706 3.897 0 1 KHAF 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CO[C@@H]1[C@@H](OC)[C@@H]2[C@H]([CH][C@H]1OC)C[C@@H](C)[C@@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)[C@H]1[CH][C@H]3OCO[C@@H]3[C@H](OC)[C@H]12 255218784 HUSKHEASKGZSDD-RYGYGZDFSA-N 556.696 3.990 0 1 KHAF COC(C)(C)[C@@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@]24C[C@]25CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]5CC[C@H]4[C@]1(C)[C@H]3O 276935150 LAOCOVISLMUJNC-OIIHRLAQSA-N 634.851 3.776 0 1 KHAF biogenic,in-vitro COc1cc(C(=O)c2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2C=C(C)C)c1OC 299822945 RDZCHZKURHALJA-CZQLGGELSA-N 512.570 3.786 0 1 KHAF CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2)cn1 473105914 UELPEIDTYUYPHA-JOCQHMNTSA-N 549.490 3.681 0 1 KHAF COc1nccc2nc([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)[nH]c12 586913281 QBJWCIKRERZRME-ALTNJHJGSA-N 599.769 3.872 0 1 KHAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1 586942006 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KHAF C[C@H]1CCC[C@@H](NC(=O)[C@@H]2N(CCCN3CCCC3)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@H]4C=C[C@]32O4)[C@@H]1C 195442128 BXOSMENZWDQMHX-XCAMMPDYSA-N 569.146 3.856 0 1 KHAF CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2c[nH]c3cc(Cl)c(O)cc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O 200558803 GAZREXBHFAJZHD-FCRVVKFWSA-N 861.482 3.566 0 1 KHAF CC1(C)C[C@@H](O)[C@@]2(C(=O)O)CCC3=C(CC[C@H]4[C@]3(C)CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@]3(C)C(=O)O)[C@H]2C1 238738606 NDMAZOVPVGOKBL-RULFXSOFSA-N 504.664 3.994 0 1 KHAF COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)C[C@](C)(O)[C@H]4O)C(=O)C[C@](C)(O)C3 238741479 BSASZUZUSXDZSX-QAXCHELISA-N 590.581 3.750 0 1 KHAF C/C(=C/[C@H](C)C[C@H](C)O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc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c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@H](c2ccc(COc4cccc(Br)c4)o2)[C@@H]1[C@@H](c1ccc(O)cc1)O3 587282212 MOJFHVFRYYZKID-PUJFXAHDSA-N 697.487 3.572 0 1 KHAF 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)cc1OCc1cccc(Cl)c1 587286738 TWOWKIOOFDUCQL-BGQHGEOJSA-N 693.101 3.878 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](c2cccnc2)(c2ccc(Cl)cc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3 587287277 XEHYWLAQMIGCHI-ZUKCZQLWSA-N 668.482 3.542 0 1 KHAF CCCc1c(O)ccc2c1O[C@@]([C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)CC)[C@@H](C)O)([C@@]1(C)CO1)CC2=O 587471890 WKSPVFJPSUCGQV-VIRLLCLTSA-N 730.944 3.658 0 1 KHAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(NN)cc4)C3)c(=O)c3ccccc23)c(O)c1 587667722 RITDNNRNPCFTQP-HXUWFJFHSA-N 590.706 3.642 0 1 KHAF CC[C@H](C)C(=O)O[C@@H]1[C@@]23O[C@@]4(O)[C@@](C)([C@@H](CC(=O)OC)C(C)(C)[C@H](OC(C)=O)[C@@]14O)[C@@H]2CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@H]31 621430939 QOPYHRWNKNBRMM-OIBIEKMGSA-N 646.730 3.617 0 1 KHAF COc1ccccc1[C@@]1(c2ccccc2F)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961949419 JNBKZVFUCLNRDU-RRURFNPQSA-N 581.644 3.818 0 1 KHAF CSc1ccccc1[C@]1(C[C@@H](C)CC(=O)O)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O 961957073 YSRJEVJNJSWTSC-WKEQZGCCSA-N 603.741 3.845 0 1 KHAF COc1cc(OC)cc([C@@]2(c3cc(F)cc(F)c3)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)c1 961957146 ZRHVTZSZYDIEJU-QVXXBSHFSA-N 629.660 3.966 0 1 KHAF CSc1ccc2c(c1)CCC[C@]21c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 962048763 YDJBOYPEVPIAJM-WAKHXKBOSA-N 543.689 3.680 0 1 KHAF COc1ccc2c(c1OC)[C@@]1(c3cc(C)cc(O)c3C(=O)c3c(O)cc(O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682053 YNLNMIAJFXSVFK-FHVRXHBCSA-N 737.680 3.796 0 1 KHAF CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3c4scnc4C[C@H](C(=O)O)N3C(=O)OC(C)(C)C)cn2)CC1 963154477 XTYAOVUBMORBHQ-QUCCMNQESA-N 545.662 3.931 0 1 KHAF CCOC(=O)[C@]1(c2nccn2C)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963580770 MMDSPDQCKDERDP-HHHXNRCGSA-N 551.525 3.898 0 1 KHAF O=C1c2c(c3n(c(=O)c2O)[C@]2(CC[C@@H]4C[C@@H]42)N(CC2CCOCC2)C3=O)CCN1Cc1ccc(F)c(Cl)c1 1772650744 LFUGDCDTGBSKHI-WCZIJOHHSA-N 542.007 3.510 0 1 KHAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H](COC(=O)CCC(=O)NCCCCC[C@H](CCCCC)O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@H]3O2)[C@H]1OC(=O)/C=C/c1ccccc1 1857744630 QBUVKZVXTDCTBT-FMPAOHLMSA-N 831.953 3.977 0 1 KHAF CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O 2356345793 BAQHNCDGDYXTFN-XWSPETECSA-N 929.925 3.621 0 1 KHAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N32)c1 2356470160 PVTIRADOJZIYSP-SJZLBXHKSA-N 538.560 3.862 0 1 KHAF CC(=O)OC[C@]12[C@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@@H](C(=O)[C@@H]2Oc1ccccc1)[C@H]3OC(C)=O 2356524506 HENBNJDVUGKKNF-GZQZWMDGSA-N 606.668 3.832 0 1 KHAF CC(=O)O[C@@H]1C=C2C[C@@](C)(C(=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H]1C3(C)C)[C@H](OC(C)=O)C[C@@H]2OC(=O)[C@H](O)[C@H](c1ccccc1)N(C)C 2356561147 QZXSCTUQWKPCKY-ZDJBXUPWSA-N 725.832 3.961 0 1 KHAF COCCc1cc(CC[C@@]2(C)Oc3cc4oc(C5(O)CCCC5)cc(=O)c4c(O)c3C[C@@H]2O)ccc1N 2356699588 BWYPRODNYVBETG-RBJSKKJNSA-N 509.599 3.719 0 1 KHAF CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)CO2 2356728157 ADNRFVKTFHXPFP-NQPYUKKHSA-N 507.583 3.504 0 1 KHAF CC(C)[C@H]1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2Cl)cc1 72139920 OKUSJGKWUDNQKJ-MHZLTWQESA-N 588.130 3.560 0 3 KHAF COc1ccc([C@H](C(=O)NCCN2CCOCC2)N2C(=O)c3cc4ccccc4cc3NC(=O)[C@H]2CC(C)C)cc1 786934 DCBKMBOTQBUHKL-FQLXRVMXSA-N 558.679 3.847 0 1 KHAF O=C(O)CCC(=O)N[C@@H](CNC(=O)C1(NC(=O)OC2C3CC4CC(C3)CC2C4)Cc2ccccc2C1)c1ccccc1 26155017 XTUJJBPCEMNEOB-NPBXLODWSA-N 573.690 3.913 0 1 KHAF CO[C@@]1(NC(=O)c2ccccc2Cl)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21 26469835 PRADHDUIJKLBAO-VEEOACQBSA-N 647.113 3.514 0 1 KHAF C[C@@H](c1c[nH]c2ccccc12)[C@H](NC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C 27416573 XDFYGPLODKCKKF-CPBPYYNTSA-N 661.800 3.993 0 1 KHAF CC(C)C[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)CC(=O)NCc1ccccc1 36175475 CIDLHGBJZWCCQU-HNPKZYAISA-N 635.762 3.801 0 1 KHAF O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@H]2OCC[C@H]12)Oc1cncs1 38153389 LGAXXBPDVKYGGT-OMZLEWPNSA-N 567.664 3.693 0 1 KHAF CSc1ccc(C(=O)N[C@@H]2CC[C@H](NC(C)C)C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 44431757 KDLAGKSXCOULBD-MDNUFGMLSA-N 550.647 3.991 0 1 KHAF CCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCOC)cc(-c3ccccc3)n2)CC1 49757167 JONPWMUAQUBGAA-VWLOTQADSA-N 598.697 3.598 0 1 KHAF COCc1[nH]cc[n+]1CC[C@H]1Cc2cc(O)ccc2-c2c(OCCO)cc3c(c21)C[C@@H](O)[C@@H](c1ccc(O)c(OC)c1)O3 85568122 KYEMUXNUJOIVOI-RWYKXYDGSA-O 589.665 3.674 0 1 KHAF biogenic,in-vitro C/C=C(/C)C(=O)O[C@@H]1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2CC[C@@H](Cc2ccc(N)nc2)[C@]1(C)O3 85595222 SJTORIOTARNPGY-YEWSKFOYSA-N 612.683 3.913 0 1 KHAF biogenic,in-vitro CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 95598405 KSCRVOKQPYZBHZ-UQBYDPJISA-N 635.787 3.972 0 1 KHAF COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC2CC2)O3)cc1 95754685 IAPZOGJGUPPGCL-ASHZAFPQSA-N 524.662 3.830 0 1 KHAF C[C@H]1CCCCO[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1 95772401 DKJIIKWCTXJSNY-FZVPRWPTSA-N 561.745 3.845 0 1 KHAF C[C@@H](NC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)c1ccccc1 95887879 QYSMODXJNCJWNA-OPBLACEUSA-N 502.011 3.749 0 1 KHAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NCc1cccc(F)c1 95901087 HIMABYNGDRMZAM-OEZGUAFWSA-N 534.540 3.508 0 1 KHAF NCCCOc1cc(-n2cc(-c3ccc4ccc(-c5cn(-c6cc(OCCCN)c(OCCCN)c(OCCCN)c6)nn5)cc4c3)nn2)cc(OCCCN)c1OCCCN 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COc1cc([C@@H]2Oc3c4c(c5c(c3C[C@@H]2O)[C@@H](CCN2C=CNC2)Cc2cc(O)ccc2-5)O[C@@H](CO)CC4)ccc1O 2356855942 RUWRENIEABHTMK-MAMNJODSSA-N 572.658 3.860 0 1 KHAF CCOP(=O)(CC(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)NCc1ccccc1F)OCC 4500124 UWVVOIULGOXJKO-FYYLOGMGSA-N 506.511 3.894 0 1 KHAF COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC 14967729 GXKXZOBHPDKZAS-CISYKLKFSA-N 579.823 3.503 0 1 KHAF CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCc1ccccc1 26943978 VUOJAFFCQHSPSO-OWHBQTKESA-N 695.817 3.795 0 1 KHAF O=C(NCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21)OCc1ccccc1 28525607 CDNZAOVICDKJNC-HSZTUGLFSA-N 530.669 3.907 0 1 KHAF CO[C@@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C 29393248 XVPLXOXPSDLWJA-YOUOVVPYSA-N 592.601 3.811 0 1 KHAF CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NC1CCCCC1)C(C)C 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KHAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1 82192524 UZEUURHABONGGT-SVBPBHIXSA-N 539.673 3.812 0 1 KHAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1cccnc1SC 82214105 DRAXYADYXKGYBC-LADGPHEKSA-N 515.676 3.935 0 1 KHAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cc4ccccc4o3)C[C@]21C 84635260 YEBDIBDPJLLKGZ-KQCCJRFESA-N 510.539 3.664 0 1 KHAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@H]1CN(C)C 95808958 JVOBBUQKZQASTQ-ISCCLHIJSA-N 553.704 3.578 0 1 KHAF Cc1noc(C)c1NC(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95848401 UQACHYGJNAJIEK-STFWXSJUSA-N 689.836 3.785 0 1 KHAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2 101114609 FWQHBEAXEAYWHI-UKRDBDQZSA-N 602.153 3.814 0 1 KHAF COC(=O)[C@H](Cc1c[nH]c(-c2ccc(-c3ccccc3)cc2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 103298065 ZOBCACZVBWDCNV-BDYUSTAISA-N 507.594 3.995 0 1 KHAF COc1ccc(Br)cc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104250911 FCGSTMFEMUXIET-UPVQGACJSA-N 549.897 3.957 0 1 KHAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1 104497957 RVOHESOGKNXNKA-WUFINQPMSA-N 559.663 3.857 0 1 KHAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CNCC(C)C 141454793 YONVIVQJTXOCSL-SFTDATJTSA-N 520.678 3.896 0 1 KHAF Nc1nc(NCCNc2ncc(N3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] 146258093 PMZOMVJSQDDQLV-UHFFFAOYSA-N 505.366 3.696 0 1 KHAF COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)N5CCS(=O)(=O)CC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C 150533690 KLZSQDSVKBRZQR-RELSNDRCSA-N 926.153 3.959 0 1 KHAF COC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 150552130 HVJKKUSHHCSGEI-BPVXTQQBSA-N 885.072 3.974 0 1 KHAF CC(C)C[C@H](NC(=O)c1ccc(-c2csc(NC(=N)N)n2)cc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O 150592460 KGCXOEJPQBICBW-ZEQRLZLVSA-N 637.763 3.926 0 1 KHAF COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)[C@@H]4O)cc3o2)ccc1O 150598971 YPLRCGKIMLXRLI-FWJCXSPYSA-N 754.697 3.998 0 1 KHAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN([C@@H](c4ccc(F)cc4)c4nnnn4C(C)(C)C)CC3)cc21 169308137 BCSLMKHQCLHWQL-DEOSSOPVSA-N 551.598 3.651 0 1 KHAF Cc1ccc2c(c1)C(=O)C(=O)N2C[C@@H](CO)N[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1/C=C/c1ccccc1 169328155 ZUCDWQDFTMGNAT-NYMVBKFOSA-N 515.997 3.626 0 1 KHAF C[C@H](N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1 169370373 OJRXJKPOXXIDMV-ZFOWHAQFSA-N 550.512 3.787 0 1 KHAF CCN1CCN(Cc2ccc(C(=O)Cn3ccc(OCc4ccc(Br)cn4)cc3=O)c(C)c2)CC1 169711418 QYUDCPSTENHFQT-UHFFFAOYSA-N 539.474 3.914 0 1 KHAF C[C@H](n1cnnc1-c1nc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(N3CC(C)(O)C3)cn2)cs1)C(F)(F)F 210240703 UYKUWFVECUXJLS-ZDUSSCGKSA-N 559.578 3.806 0 1 KHAF C(=C/c1cn2c(-c3ccc(-c4nn[nH]n4)nc3)cnc(N3CCOCC3)c2n1)\c1ccc2ccccc2n1 222041351 HOHCBZQXEHPGEB-CMDGGOBGSA-N 502.542 3.527 0 1 KHAF CCCC1=NC=C[C@H]1c1cc(-c2cnc(NC(=O)N3CCC[C@H]3C(N)=O)s2)ccc1S(C)(=O)=O 230815768 YLXGHYNOVVAPOV-YJBOKZPZSA-N 501.634 3.547 0 1 KHAF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(N)=O)c4c3C2=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 253791433 RUPWQDVSKYWJKM-OEYSGVRESA-N 754.830 3.913 0 1 KHAF CCOC(=O)[C@@H]1CCCCN1CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCC[C@H]4C(=O)OCC)sc3cc2s1 253791902 UEFDNVJPHBXCDO-PMACEKPBSA-N 616.766 3.618 0 1 KHAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)c1ccc(-n2cccn2)cc1 261079680 BNGQWOSQOPVKCC-HCGLCNNCSA-N 500.647 3.703 0 1 KHAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c3ccccc3OCc3ccccc3)C2)c1 299878994 KBNMAWWVYVMVST-FZBZCGEPSA-N 518.610 3.571 0 1 KHAF COc1ccc(/C=C/C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)N[C@@H]2CCCC[C@H]2O)c(OC)c1OC 299882676 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Cc1cc(Cl)c(C)c([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)c1Cl 587284940 NAKWPPKJVXNPSA-UMFZQJFTSA-N 633.477 3.735 0 1 KHAF COC(=O)c1nnn(C[C@@]2(c3ccc(F)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C(=O)OC 587328982 BGVNMJJIZZOSNE-DFHRPNOPSA-N 549.486 3.790 0 1 KHAF C[C@@H]1CC2=C([C@@H]3C(=O)c4cccc(O)c4[C@H](O)[C@]3(O)[C@H](O)C2)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587830094 BHFRSCJOGUJBIO-LBOYFJGOSA-N 558.444 3.792 0 1 KHAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)N1 587842288 UCJYHIHJGQSWBX-QKFKETGDSA-N 525.440 3.871 0 1 KHAF COc1cc2c(cc1OC)[C@@]1(CCCN2S(=O)(=O)c2ccc(C)cc2)c2cc(O)ccc2C[C@@H](C(N)=O)N1C(=O)[C@H](Cc1ccccc1)NC(C)=O 961954628 UKERVHDAQKVPBZ-CXHSPEHRSA-N 726.852 3.937 0 1 KHAF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@]2(N1)C(C(O)(O)C(F)(F)F)=COc1ccc(Cl)cc12 962623741 BUAPZLZUNPVBHC-KBXCAEBGSA-N 525.785 3.601 0 1 KHAF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21C=C(CO)O[C@H](CN(C)Cc2ccccc2)C1=O 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C[C@H](CCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 2356870702 XTVWUFJAQMCVQZ-WGCIBSBKSA-N 529.722 3.929 0 1 KHAF Cc1ccc(-c2ccc(CN3[C@@H](CC(C)C)C(=O)N(Cc4cn(CCC5OCCO5)nn4)CCS3(=O)=O)cc2)cc1 72138172 ANTOICFNZXDOFV-NDEPHWFRSA-N 581.739 3.605 0 3 KHAF CNC(=S)N(CCc1ccc(OC)c(OC)c1)[C@@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 4182744 ZOEGJJWSHJMNHC-XNMGPUDCSA-N 624.804 3.866 0 1 KHAF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)cc1 14277524 JALUSMFQYPVKFS-DEOSSOPVSA-N 592.596 3.547 0 1 KHAF COC(=O)c1cccc(O)c1Oc1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O 14944189 YRTMRGPNXUUDTD-XMSQKQJNSA-N 523.494 3.596 0 1 KHAF O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3ccc(Oc4ccncc4)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1 14953002 LIZAMDCCNCUVJH-RRPNLBNLSA-N 603.682 3.903 0 1 KHAF CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C[C@@H](O)c4ccccc4)CC(=O)N32)cc1OC 15956225 TVWGKFXOPKOATQ-OYPUMOIUSA-N 525.605 3.994 0 1 KHAF biogenic CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](C)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C 26567882 XHAGYXYLFCHAMX-IKERNBKFSA-N 611.869 3.901 0 1 KHAF C[C@@H](O)CCNC(C)(C)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 26651651 ALWHBLUIPLMASO-JIPXPUAJSA-N 567.694 3.637 0 1 KHAF CCCC[C@H]1COC(=O)CC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)O1 27210290 NHIDXNXRBZTBGE-RKBVRRORSA-N 659.821 3.862 0 1 KHAF Cn1ccnc1Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1 27878336 RWTMNYHSAGVTRQ-LOYHVIPDSA-N 597.163 3.755 0 1 KHAF COC(=O)[C@H](CCCCN)NC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(Cl)cc2c1=O 27894305 KHYJHICNVDZIRN-QHCPKHFHSA-N 506.990 3.657 0 1 KHAF CNc1ccc(-c2ccc(C(=O)N[C@H](CO)CC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(CN)cc2)c1 28639448 QJONLAMACVEYQL-QFIPXVFZSA-N 518.614 3.941 0 1 KHAF O=S(=O)(N[C@@H](Cc1ccc([C@H]2CC(O)=NS2(=O)=O)cc1)C1=NC[C@H](Cc2ccccc2)N1)c1cccc(C(F)(F)F)c1 28977556 CMIGCPSMUVIJCI-ZKMPZPQNSA-N 620.675 3.939 0 1 KHAF CCC[C@H](NC(=O)C1(NC(=O)c2ccc(N(C)C)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 36287275 XRIMMJTYAWYVEL-FQEVSTJZSA-N 507.591 3.996 0 1 KHAF CC(C)CCN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)C(=O)N(CCN2CCOCC2)c2ccccc21 40721400 FBRVUSFLNLWHBV-XMMPIXPASA-N 528.053 3.588 0 1 KHAF N=C(N)c1cccc(C[C@@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1 42876565 GMTPFEPAXXLLCG-HHHXNRCGSA-N 568.143 3.768 0 1 KHAF CCC[C@@](C)(O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1 44359290 YITZPDPKIYHCPP-YIXXDRMTSA-N 535.516 3.726 0 1 KHAF Cc1nc(C)n2c1CN(C1CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O 45496877 VMJJUUSOTIBUQR-UHFFFAOYSA-N 515.035 3.945 0 1 KHAF CC(=O)O[C@@H]1CO[C@H]2[C@@H]1O[C@@H](O[C@@H]1CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C1)[C@@H]2OC(C)=O 72136368 HITLAYSODGCBCP-RLHXTQNGSA-N 602.721 3.616 0 1 KHAF O[C@@](Cn1cncn1)(c1ccc(F)cc1F)n1cnc(/C=C/c2ccc(OCC(F)(F)C(F)F)cc2)n1 72284001 RXORCNBQDTVJGM-UXUAMCOBSA-N 524.425 3.991 0 1 KHAF COc1cc2nc(N3CCC(CNC(=O)c4cnccn4)CC3)nc(NCc3cccs3)c2cc1OC 82119349 ZOYYLVZQJMAYFQ-UHFFFAOYSA-N 519.631 3.757 0 1 KHAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2OC)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1 82198139 UNUVDEHILXQZSS-GSDHBNRESA-N 537.657 3.899 0 1 KHAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCCCC)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1OC 82198978 JBZCFDHEBMWKLP-DXGVAXQWSA-N 520.667 3.835 0 1 KHAF CCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1OC(=O)/C(=C/c1ccc(O)c(OC)c1)C[C@H](CCO)c1cccc(CCO)c1 85595380 JMNYPWAICLKSSV-IQMBPHSWSA-N 644.758 3.767 0 1 KHAF biogenic,in-vitro CN(C)C(=N)c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCN(C(=O)c6cc7cc(C(=N)N(C)C)ccc7o6)CC5)cc4)CC3)cc2c1 95546313 ZQDOVZDBJVFYDA-UHFFFAOYSA-N 790.878 3.680 0 1 KHAF O=C(CO)NCCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 95583487 QLHTZMDJQLWNNL-UHFFFAOYSA-N 505.387 3.555 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1cccnc1 95702763 JUBJMVPMSSEKBF-LNDZVLECSA-N 500.599 3.639 0 1 KHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1 95709457 NNKABUJEVILKFB-BERHBOFZSA-N 522.667 3.823 0 1 KHAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)c1ccncc1 95710481 OEUHYKMBYQTFOE-STMCFRBWSA-N 535.666 3.793 0 1 KHAF Cc1noc(C)c1S(=O)(=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 95753235 VOYATFCMYDWNHO-IFVFNEAISA-N 679.881 3.688 0 1 KHAF Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@H](C)CN([C@@H](C)CO)C3=O)n(C)n1 95837639 LJIMZNQVSPXOLR-MIAKESKMSA-N 566.634 3.504 0 1 KHAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)C(=O)Nc1ccc(F)cc1 95854247 OTRZZVMKCVISTM-OJLQRUNKSA-N 512.582 3.558 0 1 KHAF COc1ccc(OC)c(CC(=O)N[C@H]2CCN(c3nc(NCc4ccco4)c4cc(OC)c(OC)cc4n3)C2)c1 105128825 UFELLYKYHQIWBB-IBGZPJMESA-N 547.612 3.807 0 1 KHAF CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CF)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C 169338664 PMIBWWGSEVLPTK-NSAIAADSSA-N 871.908 3.685 0 1 KHAF COC(=O)CCCC(=O)O[C@H]1C[C@H]2/C=C/CCC[C@H](C)OC(=O)/C=C\[C@@H](OC(=O)CCCC(=O)OC)[C@@H]2C1 169354521 XFWGUVIKULNYDR-CCRAXLRISA-N 536.618 3.751 0 1 KHAF O=C(Nc1nnc(CCCCc2nnc(NC(=O)[C@H]3COc4ccccc4O3)s2)s1)[C@@H]1COc2ccccc2O1 169697733 BJHRRHWWDISSHT-BGYRXZFFSA-N 580.648 3.512 0 1 KHAF C[C@H](O)c1cc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@@H](F)CO3)ccc2F)c(F)c1 205652852 OBSTUDFZTYOMNN-PAYMVLDXSA-N 507.488 3.722 0 1 KHAF CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(C)=O)/C=C3\C[C@@](C)(C(=O)[C@@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3OC(=O)/C=C/c1ccccc1 238751559 VUHNOTKLJFCHFO-BANBTVJHSA-N 580.674 3.869 0 1 KHAF CC(C)(c1ncc(-c2cnccc2Cl)o1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@H](O)CO[C@H]3C=CC=C[C@@H]32)[C@H](C(=O)NCC(F)(F)F)C1 253975527 OMQZKUDFPMHFNR-BRGRKZHLSA-N 787.280 3.886 0 1 KHAF C/C=C(/C)C(=O)O[C@H]1[C@@H](C)C(=O)[C@@]23C[C@H](C)[C@H](OC(C)=O)[C@]2(/C=C(\C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H]1C2(C)C)O3 255272510 UZRKPVBMUCEXBL-JMHMQHLHSA-N 574.667 3.644 0 1 KHAF COc1ccc2cc1/C=C/NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)N(C)C)O2 257415871 FJSKSYVNULWVAZ-CHXZYVGASA-N 729.878 3.772 0 1 KHAF endogenous,in-man C[C@H]1CN(CCOC(=O)c2ccc3c(c2)c2nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c2c(=O)n3C)C[C@@H](C)O1 299854365 XGPLUBBJJJWOEM-ZFGGDYGUSA-N 607.155 3.783 0 1 KHAF Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2c[nH]c3ccccc23)cc1 306120881 XORRHNJOGXJZII-UIOOFZCWSA-N 531.634 3.963 0 1 KHAF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cnccc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586999205 VROMTGKPYNWAGF-LGUFPPMKSA-N 621.444 3.694 0 1 KHAF C[C@@]12Cc3c(nc4cccc5c4c3CC5)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@H]12 587215932 PPJXNNFVLVVREN-UIFMGQQSSA-N 575.702 3.793 0 1 KHAF Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc(N)nc5ccccc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587253236 DROUREIPGAZKLG-UHFFFAOYSA-N 525.594 3.959 0 1 KHAF CC(C)(C)[C@]1([C@H](Oc2ccc(Cl)cc2)n2ccnc2)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 587285013 JULHQURSMGRKBZ-ISYBPUOLSA-N 709.148 3.809 0 1 KHAF CC[C@@]1(c2cc(Br)ccc2OC(F)(F)F)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 587289983 RWGWIDOFMMSGTL-CTQXOZRDSA-N 713.452 3.863 0 1 KHAF 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)c1Oc1ccc(Cl)cc1 587291353 ZWSPCVXBXYBFJH-GKRNSYQQSA-N 721.037 3.835 0 1 KHAF COc1cccc([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)c1OCc1cccc(C)c1 587304625 AQBZEWRWQJLGJX-BCNYXFQNSA-N 672.683 3.533 0 1 KHAF CCCCCc1ccc([C@@]2(CC)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 587311217 PJMHPKUAWPOENU-XJSBJYOESA-N 620.695 3.934 0 1 KHAF CC(C)(C)Sc1ccccc1[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 587315029 ONGXFESIEXVIMW-SYDOKRSASA-N 610.681 3.528 0 1 KHAF CCCC(=O)Nc1cc(Br)cnc1N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O 1857580558 GGGUFUWDYFTATG-FBBABVLZSA-N 525.444 3.856 0 1 KHAF O=C(NCCN1CCCCC1)c1cc(C(=O)NCCN2CCCCC2)cc(-c2ccccc2CN2CCOCC2)c1 1857643288 MNJYGSLYOIQUFC-UHFFFAOYSA-N 561.771 3.617 0 1 KHAF COC[C@H]1O[C@H](Oc2cc(C=Cc3ccc(OC)c(OC)c3)cc(OC)c2)[C@@H](OC)[C@H](OC)[C@H]1OC 2356337202 SFKDMXNGSQTNLQ-MMKSVXGCSA-N 504.576 3.678 0 1 KHAF COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@]4(CN5c6c(OC)cccc6[C@]67CCN8CC[C@@H]9OCC[C@]9(C[C@](O)(C4)[C@H]56)[C@@H]87)[C@@H]4OCC[C@]4(C1)[C@@H]23 2356378181 YUPJBCYTMKQQEI-ITXUSKRJSA-N 718.895 3.957 0 1 KHAF CC=C(C)C(=O)O[C@@H]1[C@@]2(C)C[C@]3(O)[C@](C)([C@@H]2CC(=O)OC)[C@@]24CC[C@]5(C)C(=CC(=O)O[C@@H]5c5ccoc5)[C@@]25O[C@](CC)(O[C@H]5[C@]13O)O4 2356469744 YXUIYDNZDJXDFI-TVFPEVOESA-N 654.709 3.554 0 1 KHAF O=C(C=Cc1ccc(O)c(CC2=NCN=C2)c1)N1c2cc(O[C@]3(O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c(O)cc2[C@@H]2[C@@H](C3(c4ccccc4O)CCCCC3)C(CCC3(O)CCCC3)=C[C@]21C(=O)O 2356817153 DIBSCJGJHSPSQW-QBIPAOIRSA-N 924.013 3.838 0 1 KHAF CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@H](C(=O)OC)[C@@H]2c2cc3c(cc2OC)N(C=O)[C@@H]2[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1 2356831636 JREDFFDGXSQDOD-LHZUHGGTSA-N 824.972 3.709 0 1 KHAF CCOC(=O)C1=CC(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3 2356848869 PJPAJIKLCJXMPS-JSROCUGRSA-N 627.734 3.976 0 1 KHAF CC=C(CNCC)C(=O)O[C@@H]1Cc2c(c(-c3cccc(O)c3)c3oc(CO)cc(=O)c3c2O)O[C@@]1(C)CCC1=CN[C@@H](N)C=C1 2356852486 QPYFGAZYYUADFZ-NCXXJVAISA-N 617.699 3.633 0 1 KHAF COc1ccc(C2=Nc3ccccc3NC(=O)[C@@H]2N(CCCn2ccnc2)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 199396858 SAGURXTVHHMSDH-MUUNZHRXSA-N 571.659 3.969 0 3 KHAF CC(=O)N1CCC2(CC1)C[C@@H](N(C[C@@H]1CCCO1)C(=O)NCc1ccccc1)c1cc(C(=O)N3CCOCC3)ccc1O2 768130 OZNBJOCRVOPNIP-LMSSTIIKSA-N 590.721 3.755 0 1 KHAF O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c(=O)n(CCN3CCCCC3)c3ccccc32)CC1 3928044 XTLNKZYASKPMLL-UHFFFAOYSA-N 530.717 3.760 0 1 KHAF COc1ccc(CCCC(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)N[C@@H](CO)CC(C)C)cc1OC 4417507 PYTZSPVGWSRMLC-ZNZIZOMTSA-N 526.674 3.736 0 1 KHAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1cccc(Br)c1 13681388 YMBYLURKHCJQCQ-JQVVWYNYSA-N 521.433 3.518 0 1 KHAF CCc1nc2ccn(CC(=O)N3CCCCC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 13736769 SPUPGKSCQBKDNS-UHFFFAOYSA-N 522.613 3.668 0 1 KHAF CCC[C@H](C)/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O 25998503 FETXIQQMXPIQAE-QQLUTVQGSA-N 519.385 3.613 0 1 KHAF 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168014428 JBZOORZGPVOAMS-XIFFEERXSA-N 640.722 3.565 0 1 KHAF CC1=C[C@H]2[C@@H](C(C)C)C[C@H]1[C@H]1C(=O)N(NC(=S)Nc3ccc(I)cc3)C(=O)[C@@H]12 169300154 LCTKUFXQRRSNHM-UYTYNIKBSA-N 509.413 3.962 0 1 KHAF CCCNC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC 169346142 RXPLJDMUUSFLGS-NVZBOMDMSA-N 833.070 3.584 0 1 KHAF CCOC(=O)/C=C1\[C@@H]2[C@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@@H]1C=C[C@@]2(OC)CC1 169371982 NHTIVCURWASWLC-SRFUOWNGSA-N 511.582 3.920 0 1 KHAF C[C@H]1CN(CC(=O)N2CCc3c(n(Cc4ccc(Cl)s4)c4ccccc34)C2)C[C@@H](C)N1CC(=O)O 218241679 GHIRFKAJFXVGFG-HDICACEKSA-N 515.079 3.768 0 1 KHAF Cn1ncc(NC(=O)c2ccc(F)c(-c3c(F)cc(C(C)(C)O)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 221362812 MFYMKZJXXDBHRR-QKLQHJQFSA-N 521.515 3.896 0 1 KHAF 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3.912 0 1 KHAF CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(=O)c4ccccc4O)C(C)=C3[C@@H](OC(=O)c3ccccc3O)[C@H](OC(C)=O)[C@]12C 95099491 IGGUEFIXYNEBRL-QSXVJOPHSA-N 808.830 3.862 0 1 KHAF biogenic,in-vitro C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(NS(C)(=O)=O)cc2C1=O 95783441 KQLDLPDWVHVVHP-QMXNRGECSA-N 619.781 3.714 0 1 KHAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)O3)cc1 95819465 WZQYROVUCKXIMR-IQLGONJTSA-N 609.745 3.775 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1 95834980 QTRZFSKBWZCCSG-XHNVNVPESA-N 549.603 3.857 0 1 KHAF COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3ccc(NC(=O)Nc4ccccc4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 95856367 LVZDJPPRARWDTP-YHGPEZAFSA-N 596.706 3.880 0 1 KHAF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6OC(=O)/C=C/c1ccccc1 95912817 WLZGQXZRYWLRFN-PFZZMRPGSA-N 551.724 3.796 0 1 KHAF biogenic,in-vitro COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(F)(F)c1cc(OC)c(OC)c(OC)c1 100406021 OTVHRIZLQYAOCD-IECBHUPTSA-N 546.567 3.711 0 1 KHAF C=Cc1c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C=C)c2C)[nH]c(/C=C2/NC(=O)C(CCC(=O)O)=C2C)c1C 103534432 ISQGGWQAVOHBFX-YZXVXRTFSA-N 582.657 3.669 0 1 KHAF in-vitro COCCCN(C(=O)COc1ccccc1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 104392128 OMNZXCUPLHAJFW-HHHXNRCGSA-N 573.694 3.985 0 1 KHAF COCCCN(C(=O)c1ccc(C)cc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 104449876 DUOZOIQCNMPKJM-LJAQVGFWSA-N 577.722 3.976 0 1 KHAF COc1ccc(CNC(=O)[C@@H]2C[C@H](OCCCc3ccccc3)CN2C(=O)CNC(=O)OCc2ccccc2)c(OC)c1 104513609 GDWKGAQNAHYQPK-VMPREFPWSA-N 589.689 3.865 0 1 KHAF O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCOCCN1CCNCC1)c1coc(-c2ccc3ccccc3c2)n1 104961975 YRPGEFAOXZVYOS-LJAQVGFWSA-N 588.730 3.992 0 1 KHAF COc1cc2nc(N3CC[C@H](NC(=O)c4ccc(OC(C)C)cc4)C3)nc(NCCCN3CCOCC3)c2cc1OC 105130902 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KHAF COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)N3CCN(C)CC3)c2C)c(F)c1 205833776 JPVDLJBFYICXBH-JCMHNJIXSA-N 574.613 3.621 0 1 KHAF CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CC(=O)N(C)C)c4)cc2)CC3)n1 224946972 JBTWMLFMVHUXEX-UHFFFAOYSA-N 522.617 3.554 0 1 KHAF Cn1c(C(=O)NC[C@@H]2Cc3[nH]c(N)nc3[C@H](c3c[nH]c(N)n3)[C@H]2CNC(=O)c2cc(Br)c(Br)[nH]2)cc(Br)c1Br 238764138 XCRVUTLUFPONOI-BEPCFFQHSA-N 792.129 3.794 0 1 KHAF CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)C=CNC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H]21 263636033 BZXBQQGSSIQELG-VSAQMYSPSA-N 665.835 3.567 0 1 KHAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C[C@@H](OCCCc3ccccc3)CN2C(=O)c2c(-c3ccccc3)noc2C)C1 299879766 LFGFXUHTRJVUKY-ZONZVBGPSA-N 544.652 3.620 0 1 KHAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)cc1OC 299884343 SWQHCDDZPCZUMP-OXHIVJRSSA-N 503.393 3.978 0 1 KHAF 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3.858 0 1 KHAF biogenic CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCc2cc(OC)cc(OC)c2)cc(N2CCCCS2(=O)=O)c1 49710277 MGPTVJGMOPYHLB-AJQTZOPKSA-N 624.804 3.600 0 1 KHAF 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@@]2(C)C[C@@H](C)[C@H](OC(=O)O2)[C@H](C)[C@H]2OC(=O)O[C@]12C 95541758 RAOIXCWFXVPJDP-YAFBEMEBSA-N 787.941 3.942 0 1 KHAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cnccn3)ccc2OC[C@@H](C)N(CCc2ccccc2)C[C@@H]1C 95680243 RLWOHOYDYFOQKM-PFPZSTESSA-N 531.657 3.778 0 1 KHAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2 95850098 UVTNCBQHXJQZIN-LRZFZUCMSA-N 588.661 3.981 0 1 KHAF CCOC(=O)/C=C1\[C@H]2[C@@H](C(=O)N1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)[C@H]1C=C[C@@]2(OC)CC1 101297646 NHTIVCURWASWLC-AQGOAPOWSA-N 511.582 3.920 0 1 KHAF CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5[C@H]6CC[C@H]5COC6)nc(N5CCOC[C@H]5C)n4)cc3)cc2)CC1 101336043 UEDDKSHVEFFQBG-MGONOCMRSA-N 613.767 3.917 0 1 KHAF O=C(NCCCC[C@H]1C(=O)Nc2ccccc2C(=O)N1[C@@H](C(=O)NCCN1CCOCC1)[C@H]1CC=CCC1)OCc1ccccc1 104332094 SPBBWEZALKCAIN-FKCXQASGSA-N 631.774 3.720 0 1 KHAF COCCCN(C(=O)c1ccccc1F)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 104450487 ZYDVXUWCRBRCJG-DWACAAAGSA-N 582.717 3.889 0 1 KHAF COCCCN(C(=O)NCc1ccccc1)[C@H]1CC2(CCN(C(C)=O)CC2)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 104451622 MOODEIJSRWNLGO-WDYNHAJCSA-N 619.763 3.538 0 1 KHAF CCCCN(C)Cc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc1C 114775088 AYGKUFKYYOKPQX-NRFANRHFSA-N 530.691 3.724 0 1 KHAF Nc1ccc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](C2(c4ccc(Cl)cc4)CCC2)NCC3)cn1 114979838 PWBMARTVWYBAOQ-VWLOTQADSA-N 513.063 3.983 0 1 KHAF Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)CN(CC[C@]314)[C@@H](C1CC1)C2)C[C@]1(O)CN2CC[C@]13c1c(ccc(O)c1O[C@@H]53)C[C@H]2C1CC1 150339456 GYEXSFKLGQBRBJ-KPDPMWTRSA-N 661.799 3.824 0 1 KHAF in-vitro COc1cc2c(cc1OC)C(=O)N([C@H](CCc1ccccc1)C(=O)NCCN1CCOCC1)[C@H](CSCc1ccccc1)C(=O)N2 164217659 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CC1(C)CC[C@@]2(C(=O)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 261499728 WXQNYXVJRJEBPT-LQBJWAKQSA-N 927.094 3.988 0 1 KHAF endogenous,in-man CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC23CCC(CC2)C3)cc(N2CCCCS2(=O)=O)c1 299853455 KNVDDAQAHSRCDI-YPPITNTKSA-N 554.757 3.673 0 1 KHAF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC 299884055 SLDFNKLGSPXALQ-WKABAGCOSA-N 503.939 3.777 0 1 KHAF Cc1cnc2[nH]c([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)nc2c1 586906894 FVOHCTRUIRLJRT-WJGQXKOBSA-N 551.684 3.664 0 1 KHAF Cc1cc(Br)cc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586937579 RTWUNDOSQIDKAV-OAHLLOKOSA-N 520.858 3.742 0 1 KHAF CCOC(=O)Cc1ccc2nc(CCNS(=O)(=O)c3cc(Br)ccc3Br)[nH]c2c1 586943412 VRCBYKZIFPAROY-UHFFFAOYSA-N 545.253 3.715 0 1 KHAF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cccc(C(N)=O)c5[nH]4)c3c2)cc1 586951854 BZOZTKXWPNXJAI-UHFFFAOYSA-N 503.540 3.782 0 1 KHAF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](Cc2ccccc2)(c2ccc(Cl)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3 587284520 HBHMYYTVNFVDDJ-AVZIZDPMSA-N 647.076 3.688 0 1 KHAF C[C@]1([C@@]23O[C@@H]2C[C@H]2[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)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 587314218 IPYSMZSFHVGHRH-WNEINLEUSA-N 746.850 3.726 0 1 KHAF C[C@@]1(c2ccc(S(=O)(=O)N3CCC(C(=O)O)CC3)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607163 KWHMFTDGRLJRCS-KCWPFWIISA-N 523.563 3.755 0 1 KHAF COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OCc1csc(C)n1 961948335 GMUVOWGEUAECNF-WAKHXKBOSA-N 614.724 3.820 0 1 KHAF N[C@@H]1CN(c2nc3ccccc3n([C@@H]3C[C@@H]4CCC[C@H](C3)N4[C@@H]3C[C@H]4CCC[C@H](C4)C3)c2=O)[C@@H]1C(=O)O 1772653651 KWTJEVKHTLPDRO-WZHQVOFVSA-N 505.663 3.524 0 1 KHAF Cc1c(N2C[C@H](C)N(C)[C@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3 1857609372 CKHTVWRHUUKZSV-CALCHBBNSA-N 573.115 3.854 0 1 KHAF COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCN(C)CC6)n5)CC4)cc3n2)cc1Cl 1857620715 PLHIYETYPYMLBO-UHFFFAOYSA-N 549.079 3.540 0 1 KHAF COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(OC(=O)/C=C/c6cc(OC)c(O)c(OC)c6)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O 1857754865 ORWVHGMRKRZDIZ-YBHYURERSA-N 688.638 3.999 0 1 KHAF CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)C[C@H]3[C@@H](OC(C)=O)[C@@]1(O[C@]3(C)COC(=O)c1ccccc1)[C@@](C)(O)CC[C@H]2OC(C)=O 2356333007 MGVKGYUACJYSRQ-FBHATYBFSA-N 678.731 3.974 0 1 KHAF CCC=CCC(=O)N[C@H](c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@](C)(C(=O)[C@@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@]13OC(C)=O 2356391232 LSOVJCKSKLRBIC-IFTNZQIXSA-N 845.939 3.778 0 1 KHAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)C=Cc4ccccc4)[C@@]12C)C(C)(C)O3 2356411392 NZJKXZXMMFVSAE-PNYAQMBJSA-N 500.588 3.594 0 1 KHAF CC[C@]1(O)O[C@H](C(=C[C@H](C)[C@H](C=C[C@](C)(O)[C@@H]2CC[C@H](OC)[C@@H]2C=CC(C)=C[C@H](C)[C@H](C)O)O[C@@H]2C[C@H](NC(C)=O)[C@H](O)[C@H](C)O2)OC)[C@H](C)[C@H](O)[C@@H]1OC 2356716628 SMECHXUTPAWAAL-NUYWIKAASA-N 782.025 3.916 0 1 KHAF Oc1ccc([C@@H]2Oc3cc(O)cc(O)c3[C@H](O[C@@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)cc4)[C@H]3O)[C@@H]2O)cc1 2356726529 XGAAZLWGTKBYNG-XFKPVUIASA-N 562.527 3.708 0 1 KHAF CC(C)NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 61947759 BRYLVQIITMHGMG-PWHSHALESA-N 511.623 3.601 0 3 KHAF CC[C@]12c3[nH]c4ccccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)C2CC2)CC1 72134135 YDPFWWWAGGUQJY-WODKQQOUSA-N 655.796 3.599 0 3 KHAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccn3)c2=O)c1 13553278 OPBYZYBHFFPQKX-SFHVURJKSA-N 506.553 3.894 0 1 KHAF C[C@H](/C=C/c1ccc(C(=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)s1)CO 26186360 QXNKHEVBYMZJAS-FDYFRICMSA-N 540.682 3.633 0 1 KHAF 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