smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1 16731526 WODFLJWXTMDCMI-HNENSFHCSA-N 511.401 3.654 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c3c(c2)OCO3)c1O 253496459 CPNTZOZNHQRMGO-SFHVURJKSA-N 568.579 3.653 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)Cn3ncc4ccccc43)CC[C@@H]1OCc1cccc(c1)O2 1616067481 DJZRQJHVCURMCI-DGPALRBDSA-N 597.672 3.615 0 50 KHAA O=C(O)c1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C(=O)O)c4)C5=O)cc3C2=O)c1 1750795 AZUQTTSAACIRJI-UHFFFAOYSA-N 560.474 3.915 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cc(Cl)ccc2OC)cc1OC 2838241 NHALDYFJEHRLGL-UHFFFAOYSA-N 598.099 3.596 0 50 KHAA O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 100219800 ZXKHILZWXRNEQF-UHFFFAOYSA-N 583.610 3.560 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1 150386912 MDNIZUUYPVBEHX-COCZKOEFSA-N 865.084 3.520 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccccc1)CCCCNC2=O 1857703152 WFXTZPWMCXVQHF-WJOKGBTCSA-N 616.715 3.919 0 50 KHAA O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnn([C@@H]3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21 2325820518 XUPGSFXHGWNLQS-DFHRPNOPSA-N 566.083 3.893 0 50 KHAA O=C(C[C@@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1077347 IHJFIXFQVGEXSM-QFIPXVFZSA-N 501.358 3.663 0 50 KHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1 1204371 KSUDXVDWCSSSHE-ZZODWALSSA-N 517.401 3.551 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC 2261289 DLVHBWDVAIWJJO-CNSVBDKNSA-N 513.413 3.569 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1 263585907 NSLQTLOXDFARRQ-SQXNBNKSSA-N 713.898 3.565 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cccc4nccnc34)C[C@@H]1NC(=O)CN(C)C2=O 952865644 UNACRPYWWMGMOX-RRPNLBNLSA-N 565.630 3.732 0 50 KHAA CCOc1cc(CN2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)c(Cl)cc1OC 1772700999 LQOIOZFYOMAOHU-YDYNHKSESA-N 682.266 3.990 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc3nccnc3c2)CCNC(=O)COc2ccc(cc2OC)C1 1775976902 BPZCHGFCXOVVOD-DHUJRADRSA-N 647.773 3.714 0 50 KHAA Cc1cc(C)n(CCC(=O)N[C@@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)n1 1857708775 MQYRDFPBJWPXAF-CPAUCXQHSA-N 753.949 3.682 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)c1ccccc1)CCNC(=O)CC2 1857725709 JBXDAHAWXPCVTM-SANMLTNESA-N 557.647 3.906 0 50 KHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)C(=O)N3CCc4c(cccc4N4CCOC4=O)C3)c2)c1 1875351127 LUCUZSNPGLHNGR-UHFFFAOYSA-N 527.581 3.797 0 50 KHAA Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)O[C@@H](C)C(=O)Nc1ccc(N2CCCC2=O)cc1 1875352289 AEVRKHJJBPBGNZ-SFHVURJKSA-N 500.559 3.524 0 50 KHAA CC(C)(C)C(=O)Nc1nc(CC(=O)NS(=O)(=O)Cc2cc(Cl)ccc2Br)cs1 1875361000 NCYPSRGGBFCHOX-UHFFFAOYSA-N 508.847 3.732 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1148445 DLKQNJQIKZUTFS-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)cc1N1CCNC1=O 14534933 LJDVVCWWMNLSAQ-RUZDIDTESA-N 504.631 3.727 0 50 KHAA CS[C@@]12c3ccccc3CCN1C(=O)[C@H]2N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2 231426684 BCAXYFZAWLBROD-KALPRAJFSA-N 500.576 3.729 0 50 KHAA COc1ccc(CC(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)Cc3cccc(F)c3F)N(C(=O)CC(C)C)CCC2)cc1OC 1704341349 ZLENBHJATZOXPH-XCZPVHLTSA-N 656.771 3.740 0 50 KHAA Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1 1774020798 AJTLGUJXIKEZCQ-YTTGMZPUSA-N 787.834 3.578 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)c1cccc(C(F)(F)F)c1)CCCCNC2=O 1857703202 XYEXFNYGBQZBIJ-SKUKJQFRSA-N 785.817 3.804 0 50 KHAA O=C1CCc2cc(S(=O)(=O)N3CCCC(=O)N4CCCC[C@H]4CCc4cccc(c4)OCC3)ccc2N1 1857705797 WHXMKMGLBCSDPB-QHCPKHFHSA-N 525.671 3.749 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 1134512 DSOHPIITRYWGGW-SFHVURJKSA-N 511.600 3.600 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2997264 RTFZEHHXRZCAHS-GTWFGUSFSA-N 558.612 3.854 0 50 KHAA CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1 13523785 HNLXNOZHXNSSPN-UHFFFAOYSA-N 514.700 3.871 0 50 KHAA in-man COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 16730175 VYGQZBMHPQACPK-GTENMVSRSA-N 509.436 3.793 0 50 KHAA COc1cc(OC)cc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)c1 22853560 BMMPSGOZTLBQGO-JOCHJYFZSA-N 504.631 3.614 0 50 KHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253412053 PSPRRRGEVAPGHD-XCZPVHLTSA-N 631.726 3.956 0 50 KHAA biogenic COc1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253471365 QGYTVRAXOJJPLY-KRWDZBQOSA-N 547.516 3.812 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc3cccc4c3n(c2=O)CC4)C[C@@H]1C 888089822 KHOYRUSPKQFPAF-UTZRJOQSSA-N 657.079 3.710 0 50 KHAA O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 28827350 CGDZXLJGHVKVIE-DNVCBOLYSA-N 566.531 3.686 0 50 KHAA investigational CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O 169360236 RCINICONZNJXQF-MOBMFPOWSA-N 853.918 3.736 0 50 KHAA biogenic COc1ccc([C@@H](CC(=O)Nc2ccc(O)c(NC(C)=O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415454 JLXDHCXDIHKTNX-QGZVFWFLSA-N 512.515 3.504 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(CCc3cccc(C)n3)CC[C@@H]1OCc1cccc(c1)O2 1615692140 BUMLZJDTBXPMBK-IHLOFXLRSA-N 558.679 3.985 0 50 KHAA CCOc1ncccc1C(=O)N1CCCOc2cccc3c2OC[C@@]2(CNC(=O)C1)CN(C(=O)c1ccc4ncsc4c1)C[C@@H]32 1940195729 IOZVPFKPTAQAJN-CAQRMWTPSA-N 627.723 3.750 0 50 KHAA C[C@@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1C[C@@H]2C[C@]2(c2cc(C(F)(F)F)on2)C1)C(F)(F)F 149715521 MYHDQTVHHMSLEF-DDBGAENHSA-N 512.428 3.840 0 50 KHAA 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]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 169709108 TVVKUEAEBDJCKW-VYCRCRNDSA-N 838.045 3.650 0 50 KHAA CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1[C@@H]1CCCC[C@H]1n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC 195859007 UWOGLVXOFZIYTR-ZIAGYGMSSA-N 738.856 3.938 0 50 KHAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1ccc(Br)cc1 334158269 CGZXBXUNKWUAIC-UHFFFAOYSA-N 550.438 3.974 0 50 KHAA Cc1cc(C(=O)N(CC(=O)Nc2ccc(-c3cn(C)nn3)cc2F)Cc2ccc(Cl)cc2)ccc1S(N)(=O)=O 2325899766 WDJBZODDHPGVCK-UHFFFAOYSA-N 571.034 3.512 0 50 KHAA Cc1cc(C)c(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c(C)c1 2843077 GMIJWIGEUISXTM-UHFFFAOYSA-N 501.630 3.774 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700868 IJIYBDSRAAZGSS-LBKCIFGTSA-N 506.624 3.986 0 50 KHAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 102448862 WHPRQGHUVSGVIO-YBEGLDIGSA-N 544.392 3.905 0 50 KHAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21 245255056 FDHNRASITDMHQQ-PWDPMQEGSA-N 559.622 3.965 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)[C@H]3CCOC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772818073 YKYZSIYCAHGJKN-VWLOTQADSA-N 645.709 3.711 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1cccnc1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857706396 IMIOROCBFBTNSD-CMVGPNDKSA-N 750.853 3.796 0 50 KHAA Cc1noc(C)c1C(=O)N1CCCNC(=O)[C@H]2CN(C(=O)CCCCc3cccnc3)C[C@@H]2c2cccc(c2)OCC1 1875240288 PODVVKUZSOMQCG-IZLXSDGUSA-N 573.694 3.683 0 50 KHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(CN3CCc4ccccc4C3)o2)CCCN1 1875241755 GCJDDQAKWLLABG-SANMLTNESA-N 542.680 3.870 0 50 KHAA COc1ccc2cc1OCCCN(CC(C)(C)C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940195216 PECJHQRQHLANLV-VWLOTQADSA-N 547.700 3.533 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2nc3ccc(Cl)cn3c2F)CC1=O 2356137133 GLAFEKUGEOWZGA-YTTGMZPUSA-N 625.145 3.702 0 50 KHAA CCOC(=O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(c2ccccc2)=C1C(=O)OCC 16382537 VAARQPUTPNSGPZ-NRFANRHFSA-N 503.349 3.719 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 68704935 RLDUYGSOCGOJTP-OYUWMTPXSA-N 656.473 3.816 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3cc[nH]n3)c(=O)cc1[C@H](NC(C)=O)CC2 888089451 DFRFCXXVNWJBJP-IFMALSPDSA-N 581.695 3.758 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCn3c(C)nc4ccc(F)cc4c3=O)CCN(Cc3ccccc3)CC2)o1 1776111812 RDNIJJWIAXJTCW-UHFFFAOYSA-N 560.626 3.552 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CCn1nc(C)cc1C)CCCNC(=O)[C@H]1CN(C(=O)c3ccc4ccccc4n3)C[C@H]21 1875240953 KXANYVXYJLJVCJ-IZLXSDGUSA-N 624.742 3.730 0 50 KHAA Cc1ccc(CCC2CCN(C(=O)CCc3nc4cc(S(=O)(=O)N5CCOCC5)ccc4n3C)CC2)cc1 1875256455 HRYYJMOUQOXZCU-UHFFFAOYSA-N 538.714 3.707 0 50 KHAA Cc1[nH]nc2c1CC[C@H](NC(=O)CC1(CN3CCC[C@H]3Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)CC1)C2 2325830917 UPVYDBXMQPYEAL-IRXDYDNUSA-N 603.516 3.908 0 50 KHAA CCOc1c(Br)cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 959427 ZLEMSWSNIRXTRX-LJQANCHMSA-N 515.368 3.779 0 50 KHAA COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1173761 OBZUUYVLZIJLGA-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16700502 OPAIFRGHAAIKNS-OWXSRONMSA-N 522.623 3.604 0 50 KHAA CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1 100871401 LLHIQSRDJQZXOD-XXMKCSCWSA-N 530.627 3.965 0 50 KHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)c2)c1 2325878165 GWUFBKKOXUUKCZ-VWLOTQADSA-N 526.597 3.805 0 50 KHAA Nc1ncnc2[nH]c(SCc3nc4ccc(I)cc4c(=O)n3-c3ccccc3)nc12 1104823 NZRVQCHTGVQQMR-UHFFFAOYSA-N 527.351 3.531 0 50 KHAA O=C1N[C@@H](Cc2ccccc2)C(=O)NCCCN(Cc2cccnc2)Cc2cn(nn2)CCCOc2ccc1cc2Cl 1704326600 IXGBCIXKBBCNFS-NDEPHWFRSA-N 588.112 3.659 0 50 KHAA CCCn1cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2ccccn2)CCCN3C(=O)c2ccccc2)c(C)n1 1704338503 DOTSPRMJNJYFAV-JDXGNMNLSA-N 585.753 3.524 0 50 KHAA CC(=O)NCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1775984250 LDNZRUYMAYMDFY-DQEYMECFSA-N 681.885 3.785 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](Cc3ccccc3)c3nc[nH]n3)CCN(Cc3ccccc3)CC2)o1 1776111274 KTKLMABQNITWGO-DEOSSOPVSA-N 527.625 3.796 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@@H]3c3cc(C)on3)cc(c1)-n1ccnc1-2 1857726117 XKQPSJCSBXVCNT-HSZRJFAPSA-N 513.554 3.830 0 50 KHAA CCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)CC1 2884928 FXHPWQXMYBONMJ-XLIONFOSSA-N 525.528 3.911 0 50 KHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1 16447571 JMQUJORPLMPATP-UHFFFAOYSA-N 516.591 3.796 0 50 KHAA Cn1c(=O)n2n(c1=O)[C@]1(Cl)C3(Cl)C4(Cl)[C@]5(Cl)C(Cl)=C(Cl)[C@]4(Cl)[C@@]1(Cl)[C@]5(Cl)[C@@]23Cl 254874027 MOWCYPHLWHFRKH-ZROANNIKSA-N 587.716 3.755 0 50 KHAA COc1cc(-c2[nH]c(-c3c(SCC(=O)O)nc4sccn34)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526959 XETIFFNFPJGVNZ-UHFFFAOYSA-N 526.552 3.978 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387061 LYZWVCFBXIOYRK-UHFFFAOYSA-N 501.612 3.545 0 50 KHAA COc1ccc(CCN2C(=O)N[C@](NC(=O)c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2=O)cc1OC 12381678 AFUZICOSHXTYHJ-DEOSSOPVSA-N 507.509 3.784 0 50 KHAA COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(/C=c4\[nH]c(=O)/c(=C/c5ccccc5)n(C)c4=O)c3)cc1)CC2 49916432 RTIZZWMBGKGLFO-YWQXDYITSA-N 642.756 3.602 0 50 KHAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12 85544513 UVFAEQZFLBGVRM-MSMWPWNWSA-N 763.889 3.540 0 50 KHAA in-vitro CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1 245242291 XXYCGVNNGXOORK-CYXKXFCGSA-N 666.566 3.758 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 257355215 PSSMFCODGOWOEB-PIBBGRFPSA-N 733.723 3.683 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)nc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952857047 NCUBIEQBAYSTOF-URLMMPGGSA-N 588.705 3.959 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ncccc3O)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862063 JCJYHERUTCQXFI-XCZPVHLTSA-N 588.661 3.759 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cc(OC)ccc3F)C[C@@H]1OCc1cccc(c1)O2 952864445 HSKWPVHENBZECW-CONSDPRKSA-N 622.694 3.854 0 50 KHAA COc1ccc([C@@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848443359 KOECNELGPQKCOG-YADARESESA-N 602.706 3.515 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n[nH]3)o2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940197660 GIQFLZSWMAZCHZ-HSZRJFAPSA-N 677.706 3.673 0 50 KHAA O=C(O)c1ccc(CN2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(Cc4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1 2935797 BYEKFMSLISYOPN-UHFFFAOYSA-N 588.528 3.906 0 50 KHAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1)N1CCN(C2CCCCC2)CC1 19745528 RIDKBHBAOQHIKS-UHFFFAOYSA-N 521.687 3.633 0 50 KHAA O=CN1CCN(Cc2ccc(OCC[C@H]3CCCCN3C(=O)c3ccc(-n4cccn4)cc3)cc2)CC1 20601152 DJTKBWIUHYAAJG-AREMUKBSSA-N 501.631 3.610 0 50 KHAA CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 306122937 UFPFGVNKHCLJJO-URZJWIJPSA-N 500.640 3.850 0 50 KHAA C[C@@H]1CN(C(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 2325832897 TYTJZXDASPELCP-JFXLHVCSSA-N 602.732 3.660 0 50 KHAA COC(=O)c1ccc(CN2CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C2)cc1 2356139726 IZJVOXBMWVSLBF-QHCPKHFHSA-N 596.688 3.624 0 50 KHAA COc1ccccc1-c1cc(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)n[nH]1 952864698 YYBZWYKFXLWXJR-FIBWVYCGSA-N 595.656 3.798 0 50 KHAA CCn1nc(C)c(CN2C[C@@H]3c4cccc(c4)OCCCCN(C(=O)c4cnc5ccccc5n4)CC(=O)N[C@H]3C2)c1C 2100533433 OXJWABGTRWWBRB-JOMNFKBKSA-N 581.721 3.862 0 50 KHAA Cc1cc(C)n(CCC(=O)N2CCCCN(C(=O)[C@H]3CCOC3)CCOc3cccc(c3)-c3nccn3CCC2)n1 2356135293 XMXXIILZTCFYLV-MHZLTWQESA-N 562.715 3.710 0 50 KHAA Cn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2868887 HFIUDJXFPVBDEM-UHFFFAOYSA-N 517.434 3.848 0 50 KHAA CCCC[C@@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 4544593 UXDPXZQHTDAXOZ-QTXRUTMTSA-N 705.839 3.593 0 50 KHAA in-man Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 59626597 VLVYSSJIUWJJQR-UHFFFAOYSA-N 528.030 3.955 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 257474075 LKYNAQSYQLFTCM-IAXZAADTSA-N 562.744 3.515 0 50 KHAA biogenic O=C1CN(CCCO)C(=O)CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)c3cccs3)C[C@@H]2N1 952864673 JTKDZRDDYQSNBM-SVBPBHIXSA-N 577.703 3.614 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccco3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616093003 ALFGWBKZJYTBQT-SXOMAYOGSA-N 605.688 3.808 0 50 KHAA CCc1nc(C)c(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)s1 1704330632 YKWFEHDYAHUHAC-TZFWCWEWSA-N 688.895 3.943 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063936 COBWFSWXDCAOBO-VFJWVMJUSA-N 522.026 3.579 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@@H]1c1ccccc1Cl 2917059 QHKBRAAYZRJZAX-QWSHFYNQSA-N 554.793 3.649 0 50 KHAA COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@H](C(=O)COC(C)=O)CC[C@@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350039 UGJSVPCWYNRIBK-LVVZZVQSSA-N 692.799 3.856 0 50 KHAA O=C1N[C@@H](Cc2ccccc2)C(=O)NCCCN(Cc2ccccn2)Cc2cn(nn2)CCCOc2ccc1cc2Cl 1704321478 QFHHSUOKBHJIPO-NDEPHWFRSA-N 588.112 3.659 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3ccccc3F)CCCNC2=O)N(C(=O)c2cc(C)nc3c2c(C)nn3C)C1 1704336272 KEGCPOGZFKTFOR-SVEHJYQDSA-N 699.784 3.567 0 50 KHAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857700583 WWQUWBKDQDFCSF-QHCPKHFHSA-N 520.717 3.741 0 50 KHAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCC(=O)N3CCOc4ccccc43)ccc2C)c(C)c1 1875339897 BZFSWIBXWOLKOI-UHFFFAOYSA-N 507.612 3.876 0 50 KHAA COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3C[C@H](C(=O)O)C[C@H](c4cnn(C)c4)C3)c(Cl)cc2Cl)cc1 1875350821 BGLAORCSWQMMEQ-ZWKOTPCHSA-N 595.505 3.587 0 50 KHAA O=C(c1ccccc1OC(F)F)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1c1cn(-c2ccc(Cl)cn2)nn1 2325843145 WXICZZICJLPFRI-RTBURBONSA-N 516.936 3.885 0 50 KHAA Cc1c(NC(=O)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c(=O)n(-c2ccccc2)n1C 786406 YFGNJNSDSRBUNG-UHFFFAOYSA-N 536.592 3.787 0 50 KHAA CCCCC/C=C\C/C=C/C=C/C=C/[C@H](CCCCC(=O)O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 64858087 OAAJIKJWVLPDPR-KMWNDGEZSA-N 609.786 3.806 0 50 KHAA in-vitro O=C(/C=C\c1ccc(/C=C\C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 71771916 KDQKMUCWBRINRA-KNBRTIFXSA-N 504.594 3.690 0 50 KHAA O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2O)c(=S)[nH]1 230288817 DPTFURUZUAETMI-BIGMCNFVSA-N 502.592 3.534 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253414608 XYOFGSQBRNUECO-QHCPKHFHSA-N 583.682 3.816 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OC)c2OC)C[C@@H]1C 888089185 NIZZQMDTDLTDNN-RJXYARANSA-N 624.046 3.856 0 50 KHAA O=C(c1cccnc1)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952863579 XGVBTDOOANCSKM-WNJJXGMVSA-N 506.566 3.528 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1CCCN(CC(N)=O)C1)CCc1c([nH]c3ccccc13)C2 1857705346 CXZWWCDWKPWRHT-QFIPXVFZSA-N 518.658 3.508 0 50 KHAA CC1CCN(S(=O)(=O)c2cccc(C(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)c2)CC1 8450167 QRCNDHVKRBYGSE-UHFFFAOYSA-N 504.674 3.759 0 50 KHAA 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)OC 253403756 HKFOTKKLNFRIRE-XGGVPNMNSA-N 597.709 3.759 0 50 KHAA biogenic CN1CC(=O)N[C@H]2CN(C(=O)CCc3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952856468 GRQRWHYNCBUCPU-URLMMPGGSA-N 556.663 3.514 0 50 KHAA C[C@@H]1CN(C(=O)[C@]2(C)CC2(Br)Br)CCN1C(=O)[C@]1(C)CC1(Br)Br 8454322 ALRWZORIBKEKMU-ICCXJUOJSA-N 579.953 3.838 0 50 KHAA COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC 8593402 RHKDRPPRZLHCLW-UHFFFAOYSA-N 529.637 3.903 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(I)c(OCC(=O)OC)c(OCC)c1 59608435 ZHOMPOSEALRJOU-OAQYLSRUSA-N 580.375 3.570 0 50 KHAA O=S(=O)(c1ccc(NCN2CCSC2=S)cc1)c1ccc(NCN2CCSC2=S)cc1 71766939 VDGJWZVMYQHCIJ-UHFFFAOYSA-N 510.757 3.926 0 50 KHAA C=C1[C@@H](OC(C)=O)CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 137085270 OKVOKMSHJWDUMH-UOIGVGIGSA-N 520.663 3.878 0 50 KHAA biogenic COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(C)C)cc2ccccc12 150655056 QBKHTBZTARAYHC-MZSJJGOWSA-N 679.822 3.717 0 50 KHAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O 230032434 MEHWUOBAAVYLLW-UODIDJSMSA-N 508.534 3.999 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C 254286796 DASWEROEPLKSEI-VVADTYDLSA-N 717.993 3.530 0 50 KHAA in-vitro COc1cccc(OCC(=O)N2CCOCCOc3ccc(cc3)[C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)c1 1704317445 IGSHKSRFQJRXPU-YTTGMZPUSA-N 576.646 3.503 0 50 KHAA COCCOCCOCCOCCOCc1cc(Br)c(COCCOCCOCCOCCOC)cc1Br 1772572538 CSPMEJCMZUZIDO-UHFFFAOYSA-N 676.436 3.637 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2c[nH]nc2C2CCCCC2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775984471 VLYBTQNTCXFKHM-ZTOMLWHTSA-N 648.809 3.606 0 50 KHAA COC(C)(C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1800430373 MEXIJDFQTBOTDC-RDPSFJRHSA-N 626.805 3.514 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 252539425 NYHDOXVDVRMIAJ-KOSHJBKYSA-N 545.636 3.980 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253414806 YRFOYCDDMIJVSV-YFCOXDMTSA-N 642.709 3.957 0 50 KHAA biogenic COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3c(C)nc4cc(C)ccn34)CC(=O)N1CC2 1704321322 JAFYXSVOHLBTGO-YTTGMZPUSA-N 584.673 3.994 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCOC2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775983082 RTWNTSYACPWDOL-ZEQRLZLVSA-N 695.868 3.711 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)c1ccc(Cl)cc1F)CCCCNC2=O 1857697671 HSHIZOZDXBOAJA-NMUJKEQYSA-N 770.255 3.577 0 50 KHAA CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1 2357003517 BSVSZERUDCKTME-UHFFFAOYSA-N 534.704 3.768 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 8407460 MYZQLTVIUIPLSE-WVWKGNOCSA-N 543.439 3.578 0 50 KHAA O=C(c1ccccn1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952863758 SLRABBOEXPBRMD-LITSAYRRSA-N 506.566 3.528 0 50 KHAA COc1ccc2cc1OCCN(Cc1cccc(C(F)(F)F)c1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704325478 MUADEUMHSSUTSD-AREMUKBSSA-N 573.616 3.729 0 50 KHAA O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCCOc2cccc(c2)CC[C@@H]2CCCCN12 1857696907 QFFCWXPQNRQYJO-QFIPXVFZSA-N 514.644 3.635 0 50 KHAA Cc1cc(Cl)ccc1OCC(=O)N1CCCNC(=O)c2nn(CCC(C)C)c3c2C[C@@H](CC3)NC(=O)CCC1 2100533308 JVNOMRDYJQTIDV-JOCHJYFZSA-N 558.123 3.686 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccccc1OC 6226407 VJDLXSFJVKGNHW-WVWKGNOCSA-N 543.439 3.578 0 50 KHAA O=S(=O)(c1ccccc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 23362640 XJNTZZPWYIVDRP-UHFFFAOYSA-N 506.672 3.632 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 245325688 HGVOGCMCCHQBNI-WVTMUAPCSA-N 613.411 3.923 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2OC)OCO3)c1O 253496594 VLVWOEWQYHXJEL-GOSISDBHSA-N 577.590 3.778 0 50 KHAA CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 256005524 UXDPXZQHTDAXOZ-GHIONQRKSA-N 705.839 3.593 0 50 KHAA endogenous,in-man Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cccc4ncccc34)C[C@@H]1NC(=O)CN(C)C2=O 952856630 AINDUTHJCQFKGD-YTMVLYRLSA-N 550.615 3.947 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CCc3ccccc3F)C[C@@H]1OCc1cccc(c1)O2 952859352 RIECTBYHUOGQNE-CONSDPRKSA-N 634.705 3.805 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CCn1ccccc1=O)CCCC(=O)N[C@H]2Cc1ccccc1 1772817099 HASISZUQDSPKAM-QCDSWUKFSA-N 687.823 3.571 0 50 KHAA COc1ccc(CN(C(=O)c2cn(C)c(O)n2)[C@@H](C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnc(C)cc2OC)cc1NC(C)=O 2325851706 GTRLOWOMPGRWMD-MUAVYFROSA-N 679.775 3.704 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccncc1)CCCCN(C(=O)c1cnc(N3CCN(C)CC3)nc1C)CCn1ccnc1-2 2356138888 RYGVARQIQDQSBJ-UHFFFAOYSA-N 667.815 3.651 0 50 KHAA NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 1130463 GGLGHUGJCIZMDQ-UHFFFAOYSA-N 509.385 3.978 0 50 KHAA COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(C)cc1 1144070 GAXTWZCLVCAEDH-UHFFFAOYSA-N 552.074 3.887 0 50 KHAA Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 4544658 JRRARHJPRLAGNT-RUZDIDTESA-N 550.637 3.570 0 50 KHAA COC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC 101136970 WUOKNJNBPFFTIE-SPHQYWNNSA-N 520.534 3.681 0 50 KHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@H]2CCCN21 247849797 URJKLHVZISVBLJ-YDSTWLSQSA-N 500.780 3.842 0 50 KHAA COCC(=O)N1CCN(C(=O)c2cccc3c2ccn3C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725085 VYUPPGDZVLAZEF-XMMPIXPASA-N 686.810 3.606 0 50 KHAA COc1ccc(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)cc1Oc1cccc(OC)c1CN 1875241977 ZCRWDAFHPXQBNJ-DEOSSOPVSA-N 588.705 3.987 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc3ccccc3s1)CC(=O)N[C@H]1CN(C(=O)c3nn(C)cc3Cl)C[C@H]21 2100534233 YYXJRBVXKKTLEP-IRLDBZIGSA-N 608.120 3.946 0 50 KHAA O=C(Cc1csc(NC(=O)c2ccccc2I)n1)N[C@@H](CO)[C@@H]1CCc2ccccc21 2325861319 MMSBHJZDNHXQSC-XLIONFOSSA-N 547.418 3.750 0 50 KHAA CC(C)C[C@@H]1CN(C(=O)c2ccccn2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1 2356140240 ZZRLVHOWCRCRFW-KIFXHHALSA-N 629.743 3.718 0 50 KHAA COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(F)cc2)c(I)c1O 1126753 DMDZORPDYKKGPC-MRXNPFEDSA-N 513.332 3.576 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)[C@H](C)c5ccco5)C4)c3C2=O)n1 12157459 KJXBVSUDGZLGEK-NHCUHLMSSA-N 503.603 3.825 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)CCC(=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1 150346817 ZGIVSINMMBIEBQ-FRXPANAUSA-N 644.677 3.935 0 50 KHAA in-vitro O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1 1875352150 VGNRCGJJAXRIQX-QGDZQMKYSA-N 524.577 3.640 0 50 KHAA COc1ccc2cc1OCCN(S(=O)(=O)c1cc(F)ccc1F)CCCCN(C(=O)[C@@H]1CCn3ncnc3C1)CCCn1ccnc1-2 2100533103 AJCKUUKFPBEXBY-XMMPIXPASA-N 669.755 3.773 0 50 KHAA O=C1C[C@@H](Cc2ccc(NC(=O)C(=O)N3CCN(Cc4ccc(-c5cccc(Br)c5)s4)CC3)cc2)C(=O)N1 2325879176 KZQJKWKDPARQHC-HXUWFJFHSA-N 595.519 3.666 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCSc1ccc3c(c1)OCCO3)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1800430499 OOUYVUKXWUKFKJ-HKBQPEDESA-N 652.770 3.980 0 50 KHAA CCN(CC)CCOc1ccc(C(=O)Nc2ccc(F)c(-c3cn([C@@H](C)c4cnnn4C)nn3)c2)cc1 1875334234 GFLVVZHZDSLTNO-SFHVURJKSA-N 506.586 3.795 0 50 KHAA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)c(C)c1 2856180 OFHYFBNSHSAOOD-UHFFFAOYSA-N 504.659 3.869 0 50 KHAA CCc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 8593538 YPURIZIRXMRJSE-UHFFFAOYSA-N 556.619 3.580 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 16700504 OPAIFRGHAAIKNS-ZMIGGIFCSA-N 522.623 3.604 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(=O)OC)c1C 59603177 DRUBZZNSRIXZTK-UHFFFAOYSA-N 532.688 3.568 0 50 KHAA CC(=O)OCOC(=O)CCc1cc2c(cc1OCOC(C)=O)Oc1cc(OCOC(C)=O)c(CCC(=O)OCOC(C)=O)cc1C21OC(=O)c2cc(C(=O)OCOC(C)=O)ccc21 169730836 NTECHUXHORNEGZ-UHFFFAOYSA-N 880.761 3.724 0 50 KHAA in-vitro CC[C@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N1C 248199742 UQCSETXJXJTMKO-BGDNTZADSA-N 653.858 3.543 0 50 KHAA biogenic CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(CCCC(=O)O)C(=O)[C@@H]23)cc1 249841087 SPXIXMYOIAPHLD-ITBXFTIFSA-N 541.695 3.621 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1 824692079 FOKKEMWBSJLTON-UHFFFAOYSA-N 546.576 3.954 0 50 KHAA biogenic Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772713650 PZYRZFCULGUDJX-KUFVUHJUSA-N 741.915 3.544 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3cccc4cccnc34)C2)nn1 11872840 BFQJJMOWWNQCBT-OFNKIYASSA-N 502.600 3.789 0 50 KHAA CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O 164528615 MLSQGNCUYAMAHD-ITNVBOSISA-N 838.878 3.857 0 50 KHAA fda O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1c(F)c(F)cc(F)c1F 226722371 GZUCNTPLJFNDCK-NIDLKEISSA-N 550.472 3.914 0 50 KHAA COC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1C[C@@](O)(C/C=C/[Si](C)(C)C)[C@H]5[C@@]2(C(=O)OC)[C@H]4C[C@]3(O)C/C=C/[Si](C)(C)C 247502606 FZMYMLQTAIMKJG-DXYLFPEDSA-N 532.826 3.960 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)NCCS(=O)(=O)N(C)C)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442606 BWZNHUZOARNLMB-MKTHODDLSA-N 661.129 3.565 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)CCc2nc(-c3ccccc3F)no2)CCCC1=O 2356136072 FXCQRHBRUNIFKE-DHUJRADRSA-N 646.764 3.770 0 50 KHAA COc1ccc(-c2ccc(C(=O)N[C@@H]3C[C@H]4C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCCCC(=O)N4C3)o2)cc1 1704323801 ZOXBPZOBQUQFCN-ILAQREBVSA-N 729.875 3.945 0 50 KHAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H](C[C@@H](NC(=O)Cn3ccc(O)nc3=O)C3CCCC3)C2)s1 2325826277 WJKBIEPZIWHHFL-UYAOXDASSA-N 514.692 3.925 0 50 KHAA COc1cc(CN(Cc2ccncc2)C(=O)c2ccc(F)cc2)cc(OC)c1OCCN1CCOCC1 20600165 LSOVOHUEDHSNSJ-UHFFFAOYSA-N 509.578 3.792 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252523239 CEHCYBDPJUBIFE-SYBRLPANSA-N 700.789 3.566 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1O 888090444 ZDSNGEFQUMXJTI-XOTHHPKNSA-N 610.019 3.553 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952870264 ZGXWCRRYYVFMBU-HVNZXBJASA-N 613.667 3.679 0 50 KHAA Cc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)c4ccc5ncsc5c4)C[C@@H]3C(=O)NCC2)n1 1875242543 SRVBCPAQIBBMJK-SXOMAYOGSA-N 600.745 3.783 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)Cc1c[nH]c3ccccc13)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533846 IBLQNDCYRUGBEN-WJOKGBTCSA-N 600.720 3.541 0 50 KHAA Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)[C@H]2COc3ccccc3O2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325831728 OZPIJADBGZXGQT-RBJSKKJNSA-N 605.634 3.666 0 50 KHAA Cc1nc(Cl)ccc1Cn1cc([C@@H]2COCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)s2)nn1 2325843201 YPTOUXVYSXAPBU-ROUUACIJSA-N 535.457 3.603 0 50 KHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@@H](CC)C2 650601 PFWPUTMDCSMGLO-SNVBAGLBSA-N 546.456 3.905 0 50 KHAA O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(c2ccccc2F)CC1 2879532 UBGFRGSFTOONKR-UHFFFAOYSA-N 509.603 3.695 0 50 KHAA Cc1nn([C@@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1Br 2884552 YTKJNRYICPEWKT-INIZCTEOSA-N 519.465 3.900 0 50 KHAA CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)O 3875659 GOIQOQCNFWYSTQ-YFKPBYRVSA-N 571.918 3.859 0 50 KHAA in-man O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCN1CCOCC1 38154859 PUQIYISPSMAAES-UHFFFAOYSA-N 598.729 3.580 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59603490 TZVCCDXPKSMLCH-UHFFFAOYSA-N 528.583 3.723 0 50 KHAA COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100167030 KVVAELHQXZUBKN-JOCHJYFZSA-N 503.511 3.799 0 50 KHAA CC(=O)O[C@H]1C[C@@H](OC(C)=O)c2c1c1c(c3c2[C@@H](OC(C)=O)C[C@H]3OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O 100661300 QYAOOPLKUHJCBE-RCPZPFRWSA-N 546.525 3.523 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100839301 SQXCTGUFNRNWSY-QTTRZTASSA-N 542.613 3.885 0 50 KHAA O=C(Cc1ccc(N2CCNC2=O)cc1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 299757434 HIGBDJIEJWHXDY-XMMPIXPASA-N 500.599 3.798 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)Cn3ncc4ccccc43)CC[C@H]1OCc1cccc(c1)O2 952856718 DJZRQJHVCURMCI-MFMCTBQISA-N 597.672 3.615 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)Cc1ccccc1C(F)(F)F)CCCCNC2=O 1857697489 BAXHEYDXWLMOPT-YQQMXWFASA-N 799.844 3.732 0 50 KHAA NC(=O)CC[C@@H]1NC(=O)c2cc(F)ccc2OCCNC(=O)CCCN(C(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)CCNC1=O 1857709742 OSHORUNAYJSRJC-MHZLTWQESA-N 691.160 3.539 0 50 KHAA O=C(CNC(=O)N1C[C@H](c2ccccc2)O[C@@H](c2ccc(F)cc2)C1)N1CCN(c2ccccc2)CC1 1875352086 SUVJMKXQWQMMDR-KAYWLYCHSA-N 502.590 3.999 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356138956 SYJGNKNOMDKTHW-YBEMNCNDSA-N 651.790 3.810 0 50 KHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3nc(C)cs3)C4=O)CC2)c(OC)c1C 15004909 WRUVZXZYINNGNY-UHFFFAOYSA-N 506.628 3.896 0 50 KHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O 150662351 SVAISIFUGORCSO-SKQHJFOWSA-N 667.759 3.869 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)Cc3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862125 LVDPBFDTXBGMKX-XZWHSSHBSA-N 630.742 3.539 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CCCc2ccccc2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1857706730 OUZHTAFMMLLCRM-DLLPINGYSA-N 618.779 3.544 0 50 KHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)cc2)nc(OC)n1 672798 JFDBFJSFAIBTSP-UHFFFAOYSA-N 530.456 3.784 0 50 KHAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@H]3C2=O)cc1 230022140 RJCXHRKTFLCZRJ-ZDTDYCBWSA-N 528.996 3.838 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCn1cccn1 253399631 DDQNGCALAFLOSQ-CHNYNYQGSA-N 591.709 3.703 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)C3(C)CC3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616092814 ZDOAAENBCZIWDT-SXOMAYOGSA-N 593.721 3.701 0 50 KHAA CC(=O)c1[nH]c(C)c(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)c1C 1704323242 DQXLFTCKFRKDJH-WHODAWOQSA-N 698.865 3.763 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(OC)cc2)c1C(=O)OCC 651291 JTLIZJSOVKBDRU-OAQYLSRUSA-N 539.976 3.671 0 50 KHAA O=C(c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O)c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O 894459 XBQNMAKBEXRDHJ-UHFFFAOYSA-N 504.454 3.930 0 50 KHAA Cc1c(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 16400770 REORSEFKKHMVCU-UHFFFAOYSA-N 517.822 3.849 0 50 KHAA O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O 102652128 UOVVKKMOFSCAHP-XNMCCTNNSA-N 562.755 3.792 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)c1ccc(Cl)cn1)CCCC(=O)NC[C@](CC1CC1)(C(=O)NCc1c(C)cc(C)nc1OC)C2 1875242041 KLVCVWOVDCEDDH-KXQOOQHDSA-N 735.282 3.957 0 50 KHAA O=C(N=c1cc(-c2ccccc2Cl)o[nH]1)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 1875353176 MPPWGRZCYVDPTI-UHFFFAOYSA-N 508.003 3.823 0 50 KHAA CCn1cc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)NCc2ccco2)n1 2793376 SYZOYQSAQMKFPI-LLVKDONJSA-N 517.306 3.912 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 59771849 WNUNIQFJRHWSSY-UHFFFAOYSA-N 561.657 3.843 0 50 KHAA O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCN(C(=O)[C@H]2CCCO2)CC1 226775145 COLBXJNAUDOCOC-PXDATVDWSA-N 549.071 3.915 0 50 KHAA CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 257459694 JXLYSJRDGCGARV-AIOHJKLXSA-N 810.989 3.991 0 50 KHAA in-vitro COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)CCCn3cncn3)CC1)C(=O)NC2 1772714220 GEOAXZFRTXTEEN-UHFFFAOYSA-N 684.750 3.747 0 50 KHAA C/C=C1/CN2[C@@H]3C[C@]45c6ccc(OC)cc6N[C@]4(O3)[C@@H]2C[C@H]1[C@@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC 1772820094 RZNFSKHVXGHGNJ-ARTQPQCVSA-N 592.645 3.507 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cn3cc(Cl)ccc3n1)CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1c([nH]c3ccccc13)C2 1857703189 XKZDKZYBSKICBQ-PPGPUPIYSA-N 673.170 3.518 0 50 KHAA CCOc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)cc1 2799178 SMCUQUKSMDGNFQ-CVDCTZTESA-N 588.689 3.562 0 50 KHAA COc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)c3cccc(F)c3)C2=O)cc1 18285856 KRINNTOFCWJBRL-HSZRJFAPSA-N 506.530 3.869 0 50 KHAA CCOC(=O)c1sc(NC(=O)CSc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)c(C(=O)OCC)c1C 59616802 TWLIIXRNKOBHTK-UHFFFAOYSA-N 534.616 3.943 0 50 KHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101732010 GDVPJAMJKAFXSN-JPKZGUTDSA-N 514.363 3.872 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(COC)n1 888090548 HXIRFBWQLBDSHJ-LSTBZYJSSA-N 608.696 3.593 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CCc3c(C)noc3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952856346 FUOAJCNVYRRYER-VMPREFPWSA-N 574.678 3.723 0 50 KHAA CCOC(=O)N1CCC(N2C[C@@H]3NC(=O)CN(C4CC4)C(=O)CCc4ccc(c(OC)c4)Oc4cccc(c4)CO[C@H]3C2)CC1 952865711 XDAPBGKONDQTEE-IZEXYCQBSA-N 620.747 3.731 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(Cc3ccc(OCc4ccccn4)cc3)C[C@@H]1NC2=O 1704322258 LMCJGFCMRVLBHH-NYDCQLBNSA-N 594.668 3.740 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(c3cc(C(F)(F)F)ccn3)C[C@@H]1NC2=O 2356163062 VSLFWBRLCOFVDC-FCHUYYIVSA-N 574.531 3.713 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@H]3c4ccccc4O[C@]312 245238389 MQEURDQIWDOYMT-XPHGFTJPSA-N 518.978 3.567 0 50 KHAA CCn1cc(Cl)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OC)cc(c4)C(=O)NCCCC(=O)N[C@H]3C2)n1 952865532 ZYENOEMLGGSEOI-UIOOFZCWSA-N 596.084 3.797 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCc4sccc4C3)cc(c1)-n1ccnc1-2 1857725829 ONWYJPPRBXNPPL-UHFFFAOYSA-N 500.580 3.817 0 50 KHAA C[C@H](O)C[C@H]1CCCCCN1S(=O)(=O)c1ccc(Br)cc1N(C)CCCCN(C)C 2325822988 ASBKSQOETUQLTE-AZUAARDMSA-N 504.535 3.931 0 50 KHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1OC 836997 YHBACVXJYUSIQV-QGZVFWFLSA-N 506.795 3.815 0 50 KHAA CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccccc1 2957036 ZMVPOGGUQIVASK-UHFFFAOYSA-N 535.622 3.904 0 50 KHAA CC[C@@H](C)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 9972538 HSIJCMRKJVSZBX-MRXNPFEDSA-N 509.607 3.865 0 50 KHAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2nccn2C)C1 14731666 XSIFCKYDGHYCKN-VWPQPMDRSA-N 507.601 3.557 0 50 KHAA C[C@@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14951684 HRUWMGSKFOZWOM-NRFANRHFSA-N 507.656 3.911 0 50 KHAA CCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5ccc(F)cc5)cc4)CC3)C2=O)c1 100172577 DFIILJKWLOWXBI-SANMLTNESA-N 501.558 3.910 0 50 KHAA CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1 100871402 LLHIQSRDJQZXOD-XSZPGNIMSA-N 530.627 3.965 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 252694490 LJFXMYJWGWDOHP-FTSHXLFYSA-N 503.640 3.791 0 50 KHAA biogenic CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3csc4c3CCCC4)C[C@H]2C(=O)N1 1704322855 LBZXJMKZRZGEMR-BWWHIALSSA-N 693.911 3.617 0 50 KHAA CC(C)CN1CC(=O)N(C)[C@H]2CCc3c(c(nn3C)C(=O)NCCN(C(=O)c3ccccc3-c3ccccc3)CCCC1=O)C2 1857726466 SLAQRPLSVFRIDP-SANMLTNESA-N 612.775 3.553 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2704618 RVFAMZORCVBKQE-UYUFHXMSSA-N 565.651 3.724 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(CN3CCC(C)CC3)o2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772713903 WFLMDVZZTOVLTA-KDQDRUBRSA-N 762.953 3.862 0 50 KHAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc(OC)c(OC)c1 2532663 WDQCGUHYZDXIIS-UHFFFAOYSA-N 534.521 3.840 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2916751 OUAYUKONMJMGCJ-GJFKPFFXSA-N 544.585 3.765 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386875 GJYWUHFTRFTHQD-TYHGNQNSSA-N 748.924 3.747 0 50 KHAA O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254486337 UMULKYSESROUSY-HYKRGTTOSA-N 571.071 3.720 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCn3nccc3C)C[C@@H]1NC(=O)CC2 952862947 OAWBFPPBYXNRFW-LOSJGSFVSA-N 518.614 3.631 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(Cc1ccccc1OCC(=O)N1CCC(C)CC1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772700788 DXXKBGNPHSUMNO-XLWWBGEVSA-N 728.939 3.567 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@H]2CCS(=O)(=O)C2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443247 ABTAFPQIWLBDQO-RPPAHSPXSA-N 644.098 3.861 0 50 KHAA O=C(c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c1)N1CCCCC1 1875328280 JCQOUWLVDGPIFZ-UHFFFAOYSA-N 510.443 3.766 0 50 KHAA C[C@H](CNS(=O)(=O)c1cnc(N2CCC3(CC2)C[C@@H]3CO)c(Br)c1)c1ccc(F)cc1 2325823186 JBMHJRIPFKLDMG-NVXWUHKLSA-N 512.445 3.664 0 50 KHAA CC(C)(C)OC(=O)[C@@]1(Cc2cn(C3CCC(C(=O)Nc4ccc5oc(O)nc5c4)CC3)nn2)CCCO1 2325851043 NOEDAUMTNNOPTR-GTIOVZTQSA-N 511.579 3.928 0 50 KHAA COc1ccccc1N1CC=CC[C@]2(CCCNC2)C(=O)N2CC3(CCC[C@@H]3NC(=O)c3cc(ccc3Cl)S1(=O)=O)C2 2325894024 LBECUQVSBQKXKS-BHBYDHKZSA-N 613.180 3.985 0 50 KHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c1 2954690 RCYVZQCHCBUKGZ-ZSJKCPIUSA-N 525.586 3.611 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 3002299 NCPLGNWYCKPVRD-QCHPHUCNSA-N 510.637 3.537 0 50 KHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)CC1 13896592 UEAONBWKGPJRPK-UHFFFAOYSA-N 502.677 3.722 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 218043195 LAJAFFLJAJMYLK-ATKKDFQHSA-N 539.080 3.550 0 50 KHAA COc1ccc2[nH]cc(CCNC(=O)c3ccccc3NC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c2c1 225427383 SQBMWNHUEOJHHV-CTNGQTDRSA-N 525.609 3.962 0 50 KHAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 409413085 BOKFRCUIQUEYSU-GZWANVBQSA-N 530.669 3.931 0 50 KHAA biogenic COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccc(C(C)C)n(C)c3=O)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952865837 WSSVWBUCXYKPCJ-IUDBTDONSA-N 642.753 3.773 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616117558 COTUJDFVOGIJIK-IHLOFXLRSA-N 602.732 3.970 0 50 KHAA O=C(COc1ccccc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 1857800128 FHGRLQUAYVSSQQ-UHFFFAOYSA-N 511.531 3.634 0 50 KHAA COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3C[C@H](c4cnn(C)c4)C[C@@H](C(=O)O)C3)c(Cl)cc2Cl)cc1 1875350819 BGLAORCSWQMMEQ-QZTJIDSGSA-N 595.505 3.587 0 50 KHAA COc1cc(CNCCCO)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 2884789 INUJWTSFDMRQRA-UHFFFAOYSA-N 538.304 3.808 0 50 KHAA COC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1 12218874 WGQFAFKSLIAISA-AVRDEDQJSA-N 509.990 3.517 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19898290 BSJQWSCBLGKGEA-CLJLJLNGSA-N 515.566 3.612 0 50 KHAA CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21 150339068 DXNFHBGEJUCGKF-UHFFFAOYSA-O 759.923 3.906 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615708313 HSPAFNLYAJKIFJ-IHLOFXLRSA-N 602.732 3.970 0 50 KHAA COc1cc2ccc1OCC(=O)NCCNCCCC(=O)NC[C@](CCC(C)C)(C(=O)NCc1coc(-c3ccccc3)n1)C2 1857705018 ORPBAVKKZVMFIP-UUWRZZSWSA-N 619.763 3.626 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4c5c(nn4C)CCCC5)C3)[C@@H]2CCCC(=O)N1 1857740022 DXQPUORGJCRZKK-BWBVMMQDSA-N 525.738 3.719 0 50 KHAA CCc1c(C)nn(CC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c1C 1857741282 LRCDUDSPRLYBAB-DQAVEMKTSA-N 527.754 3.869 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(C)cc1 2916806 VXUPSYWTBAHXIP-VVOOWDFBSA-N 557.466 3.886 0 50 KHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCc3scnc3C)CC2=O)cc1 14749218 DDYPEKXLJXCXOG-HSZRJFAPSA-N 511.619 3.988 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 257474077 LKYNAQSYQLFTCM-XVAZNXRESA-N 562.744 3.515 0 50 KHAA biogenic COc1ccc2c(c1)OCCNC(=O)CN(C(=O)c1cc(-c3ccccc3)nc3ccccc13)CCCNC2=O 1857705985 DTIKOTDHYLZESR-UHFFFAOYSA-N 538.604 3.681 0 50 KHAA O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(N2CC[C@H]3[C@H](CCCN3Cc3ccccc3)C2)nc1 1875325657 RWGZVASGIMRTHN-SMIHKQSGSA-N 529.607 3.856 0 50 KHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OCC(=O)Nc1ccc(C)cc1 1126689 CJFUCYNRLOWIMK-NRFANRHFSA-N 595.459 3.982 0 50 KHAA CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21 8596650 LHTRFABYDJWDOB-UHFFFAOYSA-N 536.698 3.937 0 50 KHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc(Br)c1O 16361814 WVNIHAYQBKJWJS-SFHVURJKSA-N 520.405 3.772 0 50 KHAA CN[C@H](CNC(=O)N1CCC[C@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@@H]1CCCOC1 144814713 NXWASIVXQMMPLM-OHCFRWENSA-N 525.090 3.580 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21 504217253 KGEPVCXTBBKCDN-ZJRJNUBJSA-N 654.757 3.995 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3c(C)n[nH]c3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088366 RFQOXLASXIZGJW-OUTSHDOLSA-N 591.709 3.956 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888089634 TYKQAYWEXLQESB-TTYVNRHESA-N 624.046 3.856 0 50 KHAA COc1cc2ccc1OCCCN(C(=O)c1ccnn1C)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775983770 BCIPPMIFJLWWIS-MHZLTWQESA-N 653.740 3.922 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 650099 ZBGQFYOBKZQBRX-OCEWKHMESA-N 527.650 3.716 0 50 KHAA O=C(O)[C@H]1[C@@H]2C(=O)N([C@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3 226927294 CXXROTRHFWUWOR-ODOINMEYSA-N 554.006 3.920 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CCc2c(C)noc2C)CCNC(=O)COc2ccc(cc2OC)C1 1857699303 LUVBAPJCLMCJAW-UMSFTDKQSA-N 642.794 3.695 0 50 KHAA COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1 12218873 WGQFAFKSLIAISA-GCJKJVERSA-N 509.990 3.517 0 50 KHAA O=C(O)c1ccc(C(=O)O)c2c(-c3ccc(C(=O)O)c4c(C(=O)O)ccc(C(=O)O)c34)ccc(C(=O)O)c12 100740583 IJFYKLVYKPCCLM-UHFFFAOYSA-N 518.386 3.849 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3sc4[nH]cnc(=O)c4c3C)C[C@H]1NC(=O)CC2 1616111792 PIIWOXZQUQUNEY-YADHBBJMSA-N 574.659 3.956 0 50 KHAA COC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1=O 1772491124 MKSSQIPSMKGBQX-GPDSEKHNSA-N 654.628 3.649 0 50 KHAA Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCC(=O)NCc2ccccc2)C(C)(C)C)cc1 2325899412 CMDODTWSPZTZHK-VFTYGKKMSA-N 591.778 3.578 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8837223 MPVNZYCZEUIMSE-AQIZGWBQSA-N 506.624 3.939 0 50 KHAA O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)c1 9591785 UWWJSPVLMATXKH-QKPHTXKDSA-N 502.308 3.680 0 50 KHAA O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1 11785522 YHSOQOUYNWDKKB-RXVVDRJESA-N 542.558 3.503 0 50 KHAA CC(C)[C@@H](C(=O)NCCCCCCCNC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 97950523 NCVSSISBNFBYRI-SVBPBHIXSA-N 588.705 3.811 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3ccc(OC(F)(F)F)cc3)C2)cc1 102567800 VGSZLZLUPNSKKQ-WTOYTKOKSA-N 544.617 3.632 0 50 KHAA Brc1ccc2c(c1)OCCn1c-2nc(I)c1I 116315383 BOLGNRXJXPPVJO-UHFFFAOYSA-N 516.902 3.914 0 50 KHAA CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1[C@H]1CCCC[C@@H]1n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC 195859000 UWOGLVXOFZIYTR-KBPBESRZSA-N 738.856 3.938 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@@H]2c2ccc(OC)cc2)c1C(=O)OCC 651264 VFMAXEOFVOYTEU-HSZRJFAPSA-N 533.585 3.635 0 50 KHAA CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Br)cc3)n2C)cc1 2880085 XHLMOCVJCSPYDL-UHFFFAOYSA-N 518.437 3.680 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 59620718 SPHCYLCTZGYJKC-UHFFFAOYSA-N 561.657 3.843 0 50 KHAA COc1ccc(CCN2C(=O)c3cccc(N4CCN(C(=O)COc5ccc(C)cc5)CC4)c3C2=O)cc1OC 102705170 GMNHHMROEHASMM-UHFFFAOYSA-N 543.620 3.579 0 50 KHAA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 253387702 ZYBXFVWSQYBVRU-CQJMVLFOSA-N 551.684 3.857 0 50 KHAA biogenic COc1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253471368 QGYTVRAXOJJPLY-QGZVFWFLSA-N 547.516 3.812 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707527 VRTXMTUFJJPUDJ-NDEPHWFRSA-N 711.813 3.590 0 50 KHAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCCn2c(C)nc3cc(OC)c(OC)cc3c2=O)cc1 2049513460 WUFPMYFQQPESPI-UHFFFAOYSA-N 559.575 3.764 0 50 KHAA COc1cc2c(cc1CN1CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C1)CCC2 2100532881 HWDLMCLTIIXXFM-GDLZYMKVSA-N 573.738 3.979 0 50 KHAA C[C@@H](O)C[C@@H]1CCCCCN1S(=O)(=O)c1ccc(Br)cc1N(C)CCCCN(C)C 2325822990 ASBKSQOETUQLTE-QUCCMNQESA-N 504.535 3.931 0 50 KHAA O=C(NC[C@]1(CO)C[C@@H]1c1ccc(F)cc1)C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 2325873579 MCFCCZJHCDUHOB-CLOONOSVSA-N 518.372 3.563 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@@H]1c1ccccc1 1778307 JUUZGGXITYBHHA-FQWPPLDYSA-N 519.026 3.946 0 50 KHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(Cl)c3)n2C)cc1 16474640 DJJHMADNRBGUES-CQSZACIVSA-N 501.996 3.867 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CCc3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952857911 SVONPKMQZYNNPY-VMPREFPWSA-N 556.663 3.514 0 50 KHAA CCn1cc(CN2CC(=O)N[C@@H](CC(C)C)c3nc(cs3)C(=O)N[C@@H](Cc3ccccc3)c3nc(C)nn3CC(=O)N[C@@H](C(C)C)C2)cn1 1704300841 AAPJKVYZVWCFDV-YTCPBCGMSA-N 688.903 3.833 0 50 KHAA C[C@](CO)(c1ccc(Br)cc1)N1CCN(c2ncnc3sc(C(F)(F)F)nc23)CC1 1875312361 LWZRUKSPVRXTAP-SFHVURJKSA-N 502.360 3.897 0 50 KHAA CC1(C)CN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)[C@H]1Cn1cc(-c2cc(F)c(Br)c(F)c2N)nn1 2325836168 FNXGYKOHDGWAHA-FPOVZHCZSA-N 619.515 3.836 0 50 KHAA COc1cc(C(C)(C)NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)ccc1Br 2325877510 SNJNDMXVFZQYHP-QFIPXVFZSA-N 527.412 3.637 0 50 KHAA CN1C[C@H]2CCN(C2)C(=O)c2cccc(c2)S(=O)(=O)N(c2ccc(Cl)cc2)CC=CC[C@@]2(CCCN2)C1=O 2325894054 RPGOWXNSDCOFHE-LYZGTLIUSA-N 557.116 3.538 0 50 KHAA COc1cc2c(cc1OC)CN(C(=O)[C@H]1Cc3ccccc3CN1S(=O)(=O)c1ccc(C)cc1)CC2 3105510 QWDOBMNLQNMDIJ-RUZDIDTESA-N 506.624 3.713 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496524 KNVLIEKFYPOYLV-FQEVSTJZSA-N 554.596 3.585 0 50 KHAA 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)OC[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O 257347525 KEOITPILCOILGM-FOZWKKFKSA-N 750.967 3.521 0 50 KHAA CCc1ccc(CN2C[C@@H]3NC(=O)CCNC(=O)CCc4ccc(cc4)Oc4cccc(c4)CO[C@H]3C2)o1 952857265 KSRVLRMDZASMKT-NSOVKSMOSA-N 517.626 3.973 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cc(CC(C)C)on3)C[C@H]1NC(=O)CN(C)C2=O 1615709679 SASRIJWYGONHMG-SXOMAYOGSA-N 560.651 3.976 0 50 KHAA CC[C@@]1(c2ccc(NC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)cc(C)c3O)cc2)CCC(=O)NC1=O 2325898960 GUCATKGROPWUFC-PMERELPUSA-N 525.561 3.834 0 50 KHAA COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3 263585011 DDXXKORQOWXPNM-DEOSSOPVSA-N 586.641 3.877 0 50 KHAA biogenic COc1ccc2cc1OCCN(Cc1c(C)cc(C)cc1-n1cccn1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704305936 XTJLASOOPCHJBR-WJOKGBTCSA-N 599.736 3.513 0 50 KHAA CC(C)Cc1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCCC(=O)N3C2)cc1 1704322031 CPXPQMUYVYLFAD-QAVYZMLQSA-N 689.898 3.875 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2cn(C)nc2-c2ccccc2)CCNC(=O)COc2cc(ccc2OC)C1 1857698097 XIKZFPOXIGECOS-BHVANESWSA-N 645.801 3.895 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)c1c(C)nc3sccn13)CCNC(=O)CC2 1857726127 FZKYDLHENWDJMC-DEOSSOPVSA-N 617.728 3.923 0 50 KHAA O=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@H]1CN(c2ccc(Br)cc2)C1=O 2325899484 GPZPVYCSOQRNKC-SANMLTNESA-N 655.391 4.000 0 50 KHAA CC(=O)NCC(=O)N1CCCCN(C(=O)c2ccc3nc(C)oc3c2)CCCn2ccnc2-c2cccc(c2)OCC1 2356134161 BIKKTWBZSRXBPY-UHFFFAOYSA-N 572.666 3.670 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 1134513 DSOHPIITRYWGGW-GOSISDBHSA-N 511.600 3.600 0 50 KHAA O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@@H](c4ccc(Cl)cc4)c4nnnn4C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 245242149 CXXROTRHFWUWOR-RHCMMZBESA-N 554.006 3.920 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)C1CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC1)CCCC(=O)NCCO2 1857699384 SOXDAUKZVBOUPW-UHFFFAOYSA-N 576.738 3.692 0 50 KHAA COc1cc2ccc1OCC(=O)NCCNCCCC(=O)NC[C@@](CCC(C)C)(C(=O)NCc1coc(-c3ccccc3)n1)C2 1857705017 ORPBAVKKZVMFIP-UMSFTDKQSA-N 619.763 3.626 0 50 KHAA CO[C@@H]1C[C@H]2CN(C(=O)c3cc(O)nc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc34)Cc3cccnc3N2C1 1875351214 ONOIIDSWSQNVDL-LEWJYISDSA-N 563.611 3.525 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc3cccc4c3n(c2=O)CC4)C[C@@H]1C 888089823 KHOYRUSPKQFPAF-VEOYVCPASA-N 657.079 3.710 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(CN4CCCC4)o3)C[C@@H]1NC(=O)CN(C)C2=O 952856113 KRONNAIPZYWEMZ-WUFINQPMSA-N 586.689 3.978 0 50 KHAA CCSCCC(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952862559 BJOVYIXXPIIKGQ-XTEPFMGCSA-N 517.655 3.962 0 50 KHAA CCOC(=O)[C@@H](NC(=O)c1cccc(-n2cc([C@@H](C)NC)nn2)c1)c1ccc(Br)c(Cl)c1 2325842764 HUWOJEFMYQFHBU-XCLFUZPHSA-N 520.815 3.998 0 50 KHAA CN=c1nc(N2C[C@@H](NC(=O)Cc3cc(F)ccc3OC)[C@H](c3ccccc3)C2)cc(-c2ccc3c(c2)CC(=O)N3)[nH]1 2325869421 MTMHUUZSDPNCGY-RPLLCQBOSA-N 566.637 3.581 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 6229154 HACRLWPQUWHXMO-QFIPXVFZSA-N 536.591 3.975 0 50 KHAA CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 252517244 CTQDMRGLXMDJFY-MHTWAQMVSA-N 531.874 3.881 0 50 KHAA Cc1ccc(-c2nn(C)cc2[C@H](C(=O)NC2CC(F)(F)C2)N(C(=O)c2cccc(F)c2O)[C@H]2CCOC2)o1 2325823531 VZEOFXJURFCAEX-KSFYIVLOSA-N 532.519 3.720 0 50 KHAA CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5707038 RRRJTMPSYKCMGZ-LADGPHEKSA-N 512.603 3.897 0 50 KHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@@H]4COc5ccccc5O4)cc3)cc2)n1 6229163 TWQZETUPSYYBQU-VWLOTQADSA-N 559.604 3.925 0 50 KHAA CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1c(Br)cc(Br)cc1Br 150567658 DIFAYINEHQSJSL-HNNXBMFYSA-N 672.172 3.787 0 50 KHAA COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1coc2ccccc2c1=O 263586301 SKOWRSBQAVFPNQ-OAQYLSRUSA-N 547.560 3.722 0 50 KHAA biogenic O=C(CNC(=O)N1C[C@H](c2ccc(F)cc2)O[C@H](c2ccccc2)C1)N1CCN(c2ccccc2)CC1 1875352087 SUVJMKXQWQMMDR-RRPNLBNLSA-N 502.590 3.999 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1nc3c(s1)CCCC3)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533773 ZNCLIASSOYHGSF-SANMLTNESA-N 642.782 3.663 0 50 KHAA CCCN1CCC(Nc2cnc3c(c2)c(NC(=O)Cc2ccccc2)c(C(=O)OC)n3CCOC)CC1 14533543 IMCNSVWUBGEQJK-UHFFFAOYSA-N 507.635 3.937 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)cc1 16805448 MOIWEDPKQGLUIJ-BTZCDPCDSA-N 512.653 3.665 0 50 KHAA CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O 100837872 PDOMFVORCZYPBB-GVMLUORFSA-N 550.633 3.519 0 50 KHAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](CC(=O)O)[C@@H]3CCOC(C)(C)C3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 109116322 BZDDSQKYWNEMFG-UYDTYCEPSA-N 567.676 3.683 0 50 KHAA biogenic CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 207646526 PSSMFCODGOWOEB-SNAGTFGPSA-N 733.723 3.683 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CCc3ccccc3)C[C@@H]1OCc1cccc(c1)O2 952857610 RGYGEMZRUMIHTB-CONSDPRKSA-N 616.715 3.666 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2ccc(OC)c(COC)c2)CCNC(=O)COc2cc(ccc2OC)C1 1800430748 XBRIRTYGMYWKPP-PGUFJCEWSA-N 639.790 3.650 0 50 KHAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](C[C@@H](NC(=O)Cn3ccc(O)nc3=O)C3CCCC3)C2)s1 2325826274 WJKBIEPZIWHHFL-AZUAARDMSA-N 514.692 3.925 0 50 KHAA CN(Cc1ccc(-c2nn[nH]n2)cc1)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871421 KRVRKXSBFHNSCH-MHZLTWQESA-N 538.633 3.794 0 50 KHAA CC[C@@H]1CNC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N(c2cccc(C(F)(F)F)c2)CC=CCC[C@H](N)C(=O)N1 2325888487 XYSRYOGSDCKKRR-NQIIRXRSSA-N 573.037 3.856 0 50 KHAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)CC1)N1CCN(c2ccccn2)CC1 12152985 VPYFSJRFGDONLA-UHFFFAOYSA-N 515.639 3.505 0 50 KHAA Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CC(=O)c2ccccc2)n(C)c1=O 57010920 WLLOYLCQGOXFAA-UHFFFAOYSA-N 507.594 3.519 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc3ccccc3n(C)c2=O)C[C@H]1C 888090312 RCIMECCMTVFODW-WJPCFRKJSA-N 645.068 3.691 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3ccccc3Cn3cccn3)cc(c1)-n1ccnc1-2 1857726337 MGZWKCKQMBHNFG-UHFFFAOYSA-N 548.603 3.731 0 50 KHAA CN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2cccc(Nc3ncnc4ccccc34)c2)CC1 1875349972 VLTSOAZTXVBXPM-UHFFFAOYSA-N 528.638 3.512 0 50 KHAA O=C(NCCC1(O)CCN(c2ccccc2)CC1)NC[C@@H]1CN(Cc2ccccc2)CC12CCOCC2 1875351567 ARSOZYHMYIQXLB-AREMUKBSSA-N 506.691 3.636 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H](C)c4ccc(F)cc4)CC3)cc21 1443366 FNPRBBHKPQWLSO-HNNXBMFYSA-N 500.571 3.756 0 50 KHAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2867069 MAOBJZNXSOHLFN-CQSZACIVSA-N 503.422 3.981 0 50 KHAA O=C(O)[C@H]1[C@@H]2C(=O)N([C@@H](c3ccc(Cl)cc3)c3nnnn3C(c3ccccc3)c3ccccc3)C[C@@]23C=C[C@H]1O3 245242147 CXXROTRHFWUWOR-AQHPZQGJSA-N 554.006 3.920 0 50 KHAA O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H](O)[C@H]1F)c1ccccc1 245263448 ACYQQEYVOTUDSR-RNIXSPGKSA-N 581.560 3.767 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 245325682 HGVOGCMCCHQBNI-FYVIMPCRSA-N 613.411 3.923 0 50 KHAA O=C1[C@H]2[C@H]3[C@@H]4[C@@H](C[C@@H]5[C@@H]4[C@H]4C[C@@]5(S(=O)(=O)c5ccccc5)[C@@H]1[C@H]34)[C@H]2CCS(=O)(=O)c1ccccc1 247703125 BDGOYPZTCYTJMT-QAZFYYHCSA-N 508.661 3.656 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3c(CC)noc3C)CC[C@H]1OCc1cccc(c1)O2 952856589 AQMSBIQEXFCQFH-RRPNLBNLSA-N 576.650 3.738 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)C3(C)CC3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952857593 ZDOAAENBCZIWDT-RRPNLBNLSA-N 593.721 3.701 0 50 KHAA CCn1c(CNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 1130662 BUHRBAKLWYHUSE-UHFFFAOYSA-N 504.410 3.730 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4cn5ccccc5n4)C3)cc2)CC1 14992770 VTSBZJVTOLDQIC-QHCPKHFHSA-N 505.619 3.540 0 50 KHAA Cn1c(CCNC(=O)c2ccc(Br)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 59620868 GLQDNHXJQXTKOH-UHFFFAOYSA-N 531.461 3.891 0 50 KHAA CC(C)N(C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1 167872494 VAVSYAHRMOHGMQ-URXXTGRUSA-N 561.731 3.928 0 50 KHAA 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]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 169709109 TVVKUEAEBDJCKW-FHNUEBQWSA-N 838.045 3.650 0 50 KHAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O 255977819 HYDHLSHOGOVBCQ-JDOXZILCSA-N 501.535 3.722 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586397 UANCFODITYRFFR-JDXGNMNLSA-N 745.965 3.662 0 50 KHAA biogenic CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCOCC1 888088959 ZTIIDSQIXOBDDI-UKILVPOCSA-N 567.683 3.693 0 50 KHAA CCn1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4ccc(cc4OC)CCC(=O)N(CCCOC)CC(=O)N[C@H]3C2)c(C)n1 952862288 IARWJBCVDHKBLN-XZWHSSHBSA-N 647.773 3.740 0 50 KHAA CCc1nc2ccccc2n1CCC(=O)N1CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1 1857700460 VCIZLZOIFHJWLK-RBBQXQBVSA-N 672.831 3.524 0 50 KHAA O=C(O)[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)[C@@H]([C@@H]2CCCO2)C1 1875343812 VIZPCAXWABMFPX-OIISXLGYSA-N 543.461 3.796 0 50 KHAA O=C(Cc1csc(CCC(F)(F)F)n1)NC[C@H](NC(=O)c1cc(O)cc(=O)o1)c1cc(F)cc(Cl)c1 2325876533 YQAJINBETSLWDF-INIZCTEOSA-N 547.914 3.919 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1cccc3c1COC3)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356136543 YURJLWYDUQPUJL-JHTITAFHSA-N 622.748 3.684 0 50 KHAA Cc1nc(C)c(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)CCc4c(C)noc4C)C[C@@H]3c3cccc(c3)OCC2)s1 2356162749 QRWULOJVWFGKAR-FTJBHMTQSA-N 579.723 3.581 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 2992712 QATSOCRBAOQMFF-JCAJYURWSA-N 545.480 3.988 0 50 KHAA COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1 6717510 JFHROPTYMMSOLG-UHFFFAOYSA-N 518.595 3.929 0 50 KHAA investigational Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(C)nn3c2=O)ccc1OCCC(C)C 33345074 SNUIZWLKXMWLLS-BUVRLJJBSA-N 513.623 3.953 0 50 KHAA COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]12 101063343 FDVAJUIZJBFVQA-RJGXRXQPSA-N 510.924 3.808 0 50 KHAA COc1ccc2nc(C(F)(F)F)nc(N3CCNC(=O)CCN(C(=O)C(F)=C4CCCC4)CC3)c2c1 952881210 QKOROHFLNFECQJ-UHFFFAOYSA-N 509.504 3.610 0 50 KHAA CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4cc(F)ncn4)CC3)c2)cc1Br 1875351414 VKMIAIBDZGEGFZ-UHFFFAOYSA-N 564.437 3.540 0 50 KHAA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@H](OC(=O)CC)c1ccccc1 2907220 FEJDWHPTZJKODO-AOYPEHQESA-N 507.564 3.803 0 50 KHAA CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc(C)cc1 16319469 VGCLFWIMBUVDLO-UHFFFAOYSA-N 523.655 3.946 0 50 KHAA CCOC(=O)/C(=C\C(=O)OC)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 102319718 YWKLYRGGENOIQH-TZSWZBISSA-N 542.581 3.620 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@H](NC(C)=O)CC2 252568958 VROQZVAFUZNIKA-DTYXYXQJSA-N 561.679 3.992 0 50 KHAA Cc1nnnn1CCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772817790 RQUZBWREXGFMGS-DQEYMECFSA-N 706.899 3.644 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(C(=O)c4cc5ccccc5[nH]4)CC3)CCSCC2)o1 1776111544 DOPCKYOTZNNGRC-UHFFFAOYSA-N 509.628 3.711 0 50 KHAA O=C1NCCN(C(=O)CCn2ccccc2=O)CCCOc2cccc(c2)[C@H]2CN(Cc3cc4ccccc4o3)C[C@H]12 1875240053 GLSVIRWHRAODAF-WDYNHAJCSA-N 568.674 3.628 0 50 KHAA O=C1NCCN(C(=O)c2ccc3ncsc3c2)CCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccnc3)C[C@H]12 1875240256 OEXJEMSIKHMOQQ-FTJBHMTQSA-N 569.687 3.517 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2)ccc1OCCc1ccccn1 11913060 YYNCJHVXUXAMQJ-DEOSSOPVSA-N 509.628 3.571 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F 19891599 VDIOAEFPLCUVSL-JSGCOSHPSA-N 522.391 3.820 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 252549700 RRXRDBHXULUEJE-HSZRJFAPSA-N 531.609 3.591 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(CC(C)(C)N2CCOCC2)CCCNC(=O)c2csc1n2 1775979962 QJZZJEKULNEVSZ-CUBQBAPOSA-N 667.902 3.673 0 50 KHAA CC(C)(C)OC(=O)NC1(CNC(=O)N[C@H]2CCN(c3ccccn3)C2)CCN(Cc2ccccc2)CC1 2325874900 AFRWLGYHUSZPNH-QHCPKHFHSA-N 508.667 3.519 0 50 KHAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2nc4ccccc4s2)CC3)cc1 14755258 VBGPONRJCDLRDS-UHFFFAOYSA-N 521.687 3.708 0 50 KHAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)cc(OC)c1O 15007200 NPFOQGXMIPHMQK-UHFFFAOYSA-N 505.546 3.667 0 50 KHAA CC(C)C[C@H]1COc2ccc(cc2)C[C@H](NC(=O)c2cscn2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)c2nc(CC3CC3)nn2CC(=O)N1 1857702418 AOXVJWWTHGAJDJ-HJEVSJOPSA-N 726.904 3.556 0 50 KHAA O=C(Nc1cncc2ccccc12)[C@@]1(CNCc2cnn([C@H]3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21 2325820520 XUPGSFXHGWNLQS-RBISFHTESA-N 566.083 3.893 0 50 KHAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247946092 ZPFHMQCJOKYYND-HPQIJTKRSA-N 538.556 3.873 0 50 KHAA CN1C(=O)COc2ccc(C(=O)N3CCCC(=O)N4CCCC[C@H]4CCc4cccc(c4)OCC3)cc21 1857706337 FXWQWIUDVSJWFT-QHCPKHFHSA-N 505.615 3.671 0 50 KHAA Cc1ccnc(C2CCN(C(=O)c3ccc(NC[C@H](O)c4cc(Cl)c5c(c4)OCCO5)nc3)CC2)n1 2325825442 QEUUELSUTWMMRR-NRFANRHFSA-N 509.994 3.770 0 50 KHAA NC(=O)COc1ccc(-c2ccc(CNC(=O)[C@@H](N)Cc3cc(Br)sc3Br)cc2)cc1 2325879120 ISUUTVAOLWJMML-SFHVURJKSA-N 567.303 3.990 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccc3c(c1)OCO3)CC(=O)N[C@H]2C(C)C 2356137081 FBOUWHSUYKQTGX-VZQQDINASA-N 672.764 3.970 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 19891602 VDIOAEFPLCUVSL-GXTWGEPZSA-N 522.391 3.820 0 50 KHAA COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC 22454221 QVZCXCJXTMIDME-UHFFFAOYSA-N 604.697 3.540 0 50 KHAA biogenic,world CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@@]12C 38750551 ASPCIAWQVXVATP-VWXYMJEFSA-N 516.631 3.676 0 50 KHAA endogenous,in-man Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(OC(=O)c4ccnn4C)cc3)N(c3ccccc3)O[C@H]2C1=O 230032441 MEHWUOBAAVYLLW-JIMJEQGWSA-N 508.534 3.999 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC3CC3)c(=O)cc1[C@H](NC(C)=O)CC2 253535675 AYWVEQHGNDLQJU-VWNXMTODSA-N 537.657 3.968 0 50 KHAA COc1ccc([C@H](CC(=O)NC[C@@H]2OCCc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585206 GHOQXMLZHZXOAL-REWPJTCUSA-N 509.555 3.632 0 50 KHAA biogenic Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1cccnc1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704319371 VAWJQXCVZDTRCR-HZFUHODCSA-N 685.855 3.652 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccccn1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704322072 GDSJXTHDQAAXDC-HZFUHODCSA-N 685.855 3.652 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3ccc(CN4CCC(C)CC4)o3)C[C@@H]1NC(=O)CC2 1772704556 UPBPHMKYHZLIDT-IUDBTDONSA-N 630.742 3.550 0 50 KHAA COc1ccc(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)cc1 1772817969 VNBZDPDRDUXHIZ-HOFKKMOUSA-N 630.727 3.553 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(C)c(C)c5)o4)[C@H]3SC2)s1 2802845 JYROKFSUCDZEHO-AUSIDOKSSA-N 572.690 3.780 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 9335088 NABCNEYBOLLDJZ-GTENMVSRSA-N 503.805 3.824 0 50 KHAA CCOC(=O)C(CCCC(OC(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC)(OC(=O)c1ccccc1)C(=O)OCC 100048280 PGJJCUPZDYFKIE-UHFFFAOYSA-N 600.617 3.601 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc3c(c2)OCO3)C[C@@H]1C 888090057 YZGJIJPIBYZGOO-NNFLNWRISA-N 608.003 3.567 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)C1(C)CC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704333281 YKVZPXNHHVTRAT-KKUQBAQOSA-N 662.861 3.743 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2cn3cc(Cl)ccc3n2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857740376 HCCYIZXLEUBILH-UKILVPOCSA-N 673.130 3.594 0 50 KHAA CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801096 HLBDEIQKPVIENA-GLOKNNJPSA-N 602.976 3.575 0 50 KHAA O=C(NCCCn1cc(Cn2c3ccccc3c3ccccc32)nn1)c1cc(C(=O)N2CCN(c3ccc(-n4cccn4)nn3)CC2)ccn1 2325831936 UTNXZOONWWHSBL-UHFFFAOYSA-N 666.750 3.588 0 50 KHAA CN(C[C@H]1COCCO1)c1nc(-c2ccsc2)ccc1C(=O)NCC1(N2CCOCC2)CCCCCC1 15066903 XMJYUCUZBDQRRF-QHCPKHFHSA-N 528.719 3.817 0 50 KHAA CC[C@@H](Oc1c(I)cc(I)cc1I)C(=O)OC 100804367 NDFCADUMDWOEMV-SECBINFHSA-N 571.918 3.831 0 50 KHAA COc1ccc(-c2ccc(C(=O)N3CCN(c4cccc5c4C(=O)N(Cc4cn(C)nc4C)C5=O)CC3)o2)cc1 101483284 HATFVAWVSTTYDI-UHFFFAOYSA-N 539.592 3.756 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386890 KSWIMFGEADIIMA-XPSQVAKYSA-N 792.977 3.763 0 50 KHAA COc1ccc2cc1OCCCN(S(=O)(=O)c1cc(Cl)ccc1OC)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775979654 KOFBCSRKMNAVKJ-MHZLTWQESA-N 635.139 3.551 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CCNC(=O)COc2cc(ccc2OC)C1 1857703896 VOUHXWSFZSNFJB-PGUFJCEWSA-N 645.757 3.525 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccccn1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857726462 SEWPDZRXKRPSGC-UHFFFAOYSA-N 525.609 3.810 0 50 KHAA Cc1ccccc1C1(Cn2c([C@H]3COCCO3)nnc2N2CCN(Cc3ccc(Cl)cc3)C(=O)C2)CC1 1875346450 DTPYBZYVPNPIMY-XMMPIXPASA-N 522.049 3.908 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@H](N)Cc2ccccc2)CCCNC(=O)c2csc1n2 2084381592 SGIZJTRZCPDYAD-MIHVYDCKSA-N 673.865 3.659 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccc5nccn5c4)C3)CN1C(=O)CC2 2356134268 GUIQOXCNOWGXAI-RNJDCESWSA-N 587.721 3.506 0 50 KHAA Cc1c(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872937 JMGSBDXQZMZTIB-LJQANCHMSA-N 512.850 3.897 0 50 KHAA O=S(=O)(NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1cccc(Cl)c1 14966432 NJIHKYHKXXDQJS-UHFFFAOYSA-N 501.052 3.805 0 50 KHAA O=S(=O)(c1ccc(F)c(Cl)c1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 19770925 DTMCVOVJLUXOEG-UHFFFAOYSA-N 520.026 3.976 0 50 KHAA COC(=O)c1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)OC)c2cccc3c2c1NC3=O 100841898 FYFIYFYVNUSQPE-UHFFFAOYSA-N 595.611 3.580 0 50 KHAA COc1ccc([C@@H](CC(=O)NC[C@H]2OCCc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585203 GHOQXMLZHZXOAL-NFBKMPQASA-N 509.555 3.632 0 50 KHAA biogenic COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2cccc(OCC(N)=O)c2)cc1OC 263585452 IUQOJESNSFQLHI-LJQANCHMSA-N 501.491 3.782 0 50 KHAA biogenic CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1cnc[nH]1 888088603 IAZNHZRVNAIBCU-AZGAKELHSA-N 591.709 3.916 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CCCNC(=O)COc2ccc(cc2)C1 1775979699 OCOPEFUMWPBTTP-QNGWXLTQSA-N 675.827 3.614 0 50 KHAA CCOc1ncccc1C(=O)N1CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(CC)CC1 1857725922 TWGNGXCLLUHJJV-HSZRJFAPSA-N 634.778 3.755 0 50 KHAA COc1ccccc1NC(=O)[C@H]([C@@H](NC(=O)OC(C)(C)C)C1(C)CC1)N(CCC(=O)N(C)C)C(=O)c1cc(C)nc(O)c1 2325839235 MGPFVOLZQZTARU-IZZNHLLZSA-N 597.713 3.725 0 50 KHAA COc1cccc(CC(=O)N2CCCCN(C(=O)c3cc4n(n3)CCN(C)C4=O)CCCOc3cccc(c3)-c3nccn3CC2)c1 2356139998 PJBKTMPLTHMLIU-UHFFFAOYSA-N 639.757 3.617 0 50 KHAA O=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)c3ccc(-n4cccn4)cc3)cc2)CC1 20601151 DJTKBWIUHYAAJG-SANMLTNESA-N 501.631 3.610 0 50 KHAA CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1 59857964 GVGYQFMCTGGDRW-UHFFFAOYSA-N 591.529 3.969 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252538742 NGNJDHFKWCNQAJ-ILBGXUMGSA-N 646.770 3.756 0 50 KHAA Cc1nn(C)c(C)c1CCC(=O)N1CCCCN(C(=O)Cc2cnc[nH]2)CCCn2ccnc2-c2cccc(c2)OCC1 2356134454 NVENFKPVXCIYOD-UHFFFAOYSA-N 586.741 3.719 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 2855435 GWJRQUPGKITILH-UHFFFAOYSA-N 501.630 3.795 0 50 KHAA Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 3995590 APSUXPSYBJVPPS-YAUKWVCOSA-N 661.799 3.824 0 50 KHAA in-vivo O=C1CS[C@@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1cccc(C(F)(F)F)c1 12377322 NKHBSBZXXVDJQZ-DEOSSOPVSA-N 519.545 3.781 0 50 KHAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2Oc2ccc(cc2)CN1 1772713913 XCAONZBZGMJUCO-VMPREFPWSA-N 527.621 3.546 0 50 KHAA COc1cc(Cl)cc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccccc4)c4nc(co4)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c4nc(co4)C(=O)N3C2)c1 1857711305 SCLLBAYQIHAFPR-ISRLRHRWSA-N 746.221 3.773 0 50 KHAA CCOCC(=O)N1CCN(C(=O)C2Cc3ccccc3C2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875240800 ZYCDVDNINMDYHR-RUZDIDTESA-N 687.838 3.606 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(F)cc5Cl)o4)[C@@H]3SC2)s1 2798184 KGENILPLYCDKQX-UTKZUKDTSA-N 597.071 3.956 0 50 KHAA Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccc(F)cc32)c(=O)n(-c2ccccc2)n1C 8680857 ZMHVWQPCZZHRKB-UHFFFAOYSA-N 523.568 3.708 0 50 KHAA O=C(OC[C@@H]1O[C@H](n2ncc(=S)nc2O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 227291850 SZFMEFKXFONLHR-VHXCZSFDSA-N 573.583 3.919 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)cc2)C[C@@H]1C 888088950 ZJOAPWZDBPOHGY-IZQAKPIMSA-N 579.993 3.544 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(C)o2)C[C@@H]1C 888089776 HHSNUDQAMWGQQM-LLCPMNBXSA-N 567.982 3.740 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2cncc(Cl)c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704321930 DUDJRGLOEXOMDP-LEUQSAOGSA-N 705.256 3.673 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccc3nc[nH]c3c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704324448 QXNDCXWMSNFKQJ-WCPIPMCISA-N 709.848 3.501 0 50 KHAA CNC(=O)[C@@H](Cc1ccc(N(C)C)cc1)NC(=O)[C@H](Cc1ccccc1Cl)NS(=O)(=O)c1ccc(Br)s1 2325899965 GLBRDORXWZIGHV-RTWAWAEBSA-N 628.014 3.593 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2912384 LDLHTPJSBJQPJY-WQLLJXGDSA-N 517.390 3.834 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(NC(C)=O)cc3)C2)nn1 105429855 DUFZZZYMVGKBHK-IAPPQJPRSA-N 552.635 3.745 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@H]3c4ccccc4O[C@@]312 245253927 TYTPXBPIOZVXAW-VWEAEVHASA-N 563.429 3.676 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(C)nc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707218 JDABLMSJUBZFGE-SANMLTNESA-N 619.694 3.897 0 50 KHAA Cc1cccn2c(CC(=O)N3CCNC(=O)c4cccc(c4)OCCn4nc(-c5ccccc5)nc4[C@H](C(C)C)NC(=O)C3)cnc12 1857741091 CCAPNPDGHBWINN-HKBQPEDESA-N 634.741 3.608 0 50 KHAA COCC[C@@]1(C(=O)NCC2CCC2)CNC(=O)CCCN(C(=O)c2c(C)cccc2F)CCCNC(=O)COc2ccc(cc2)C1 1875241662 VQYKJFCMUXFAKQ-DHUJRADRSA-N 638.781 3.553 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cccnc1)CC(=O)N[C@H]2C(C)C 2356134032 UKNDDOXPEIQYSX-RTGAMMJTSA-N 629.743 3.636 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 3667328 NCSMQRIZRUWVQD-YOGOOIESSA-N 549.432 3.828 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6489341 JATOTANBXWRFEI-CINCIDGWSA-N 514.603 3.969 0 50 KHAA CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nnc12 9831631 HCZRIRUYMXMVKV-UHFFFAOYSA-N 530.673 3.573 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cccs1 100594286 VVLSSMDATQEAIE-OXRZLYTFSA-N 519.442 3.631 0 50 KHAA O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386913 WDFFNWMSDVKUTC-LQDDJWCHSA-N 816.908 3.539 0 50 KHAA CCCCCCN1C(=O)[C@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C(=O)N=C1O 230018183 TXZDDRHJALNORG-ZTOMLWHTSA-N 513.598 3.512 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3cc(C)cc(F)c3)C[C@@H]1OCc1cccc(c1)O2 952865961 ZZBCVMAYOWEPII-KYJUHHDHSA-N 620.678 3.794 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3c(C)noc3C)C[C@H]1NC(=O)CN(C)C2=O 1615710128 HCNPLJRYYQDKST-FTJBHMTQSA-N 518.614 3.754 0 50 KHAA COc1cccc(SCC(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)c2ccc4c(c2)OCO4)CCCN3C(=O)CC(C)C)c1 1704337835 DTFOVZYILMTDNZ-LSYYVWMOSA-N 652.814 3.803 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CCc2cccnc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703396 KLBFBXZGIBUEFE-MHZLTWQESA-N 633.721 3.908 0 50 KHAA CCCn1cc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCN(C(=O)Cc4noc5ccccc45)CCNC(=O)[C@H]3C2)c(C)n1 1875241447 SCPIEBGOWLVIKC-IZLXSDGUSA-N 598.704 3.569 0 50 KHAA COc1cc(-c2noc(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)n2)cc(OC)c1OC 2325873810 UNKXSTHMFRCGRS-NDEPHWFRSA-N 514.538 3.952 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023367 CKRMEAQSAWWREQ-RPBOFIJWSA-N 522.623 3.821 0 50 KHAA O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2 8595001 JDJHTTGALJFDQB-OAQYLSRUSA-N 559.579 3.591 0 50 KHAA CCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 8597153 VABWOFBRKSREKS-UHFFFAOYSA-N 543.089 3.812 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 150353028 CPCRJSQNWHCGOP-ZDDJVWAWSA-N 705.839 3.593 0 50 KHAA in-vitro Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)c3ccccc32)cc1 248000947 SHKVOZPHCCIAOL-CBYCEKHASA-N 573.447 3.736 0 50 KHAA CC[C@@H](C)NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 888088545 FPCMVUASIILQMN-XFQAVAEZSA-N 511.619 3.578 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc(C)c(C)c3)C[C@@H]1OCc1cccc(c1)O2 952857196 MRCTZINKGPCXSR-CONSDPRKSA-N 616.715 3.963 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3ncoc3C3CC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615704684 PFQLNNHOUMTCBG-FTJBHMTQSA-N 558.635 3.665 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1ccc3c(c1)CCO3)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322163 JJNAAPLRGMCGKX-DSNGMDLFSA-N 519.642 3.587 0 50 KHAA C/C=C1/CN2[C@@H]3C[C@]45c6ccc(OC)cc6N[C@]4(O3)[C@@H]2C[C@H]1[C@]5(COC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC 1772820095 RZNFSKHVXGHGNJ-RXOZLXIYSA-N 592.645 3.507 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)Cc1cnc3c(C)cccn13)CCNC(=O)CC2 1857724289 SZNDAGVRVNIXDQ-MUUNZHRXSA-N 625.726 3.791 0 50 KHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccccc3OC)NC(=O)c3ccccc3)cc2)nc(OC)n1 8625303 TUXXTKKYDWSVTA-HAVVHWLPSA-N 589.630 3.713 0 50 KHAA COc1cc(N)c(-c2nnn(-c3ccc(CCN4CCc5cc(OC)c(OC)cc5C4)cc3)n2)cc1OC 139968099 AXPBUYJDGMRABC-UHFFFAOYSA-N 516.602 3.547 0 50 KHAA COc1cc2c(cc1OC)[C@]13CCN4CC5=C(C6=C7CN8CC[C@]9%10c%11cc(OC)c(OC)cc%11N%11C(=O)C[C@H](O6)[C@H]([C@H]7C[C@@H]89)[C@@H]%11%10)O[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43 247923965 DDRMQYJDYAFROU-NRVUCAIDSA-N 758.872 3.888 0 50 KHAA CN(c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1126952 ZTKQONKQUBJSGL-UHFFFAOYSA-N 508.021 3.570 0 50 KHAA Cc1nonc1CN(C)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)NCCc1ccccn1 14882937 KFWWFQKAOZIZLV-UHFFFAOYSA-N 515.570 3.538 0 50 KHAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263585008 DBLGEASNTCZKAK-YTMVLYRLSA-N 642.753 3.755 0 50 KHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97962758 HCAFFKXWUDUWRS-PBAWISNSSA-N 641.677 3.788 0 50 KHAA COc1ccc2nc(NC(=O)C(=O)[C@@H](C(=O)c3ccccc3O)[C@H]3OC(=O)c4ccccc43)sc2c1 100742038 ACLGXRIJZFFEHK-OFNKIYASSA-N 502.504 3.929 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3cc(O)nc(CC)c3)CC[C@H]1OCc1cccc(c1)O2 952857720 RZMDYGRXGBGRKW-WUFINQPMSA-N 588.661 3.542 0 50 KHAA COc1ccc(-c2ccc(C(=O)N3CCc4ncn5c4[C@H]3c3cccc(c3)OCCCNC(=O)C5)o2)cc1 1775980759 JKWFJXIRNPSXEW-HHHXNRCGSA-N 512.566 3.838 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cccc3c2OCCO3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857698852 LFRRGLPFFODHRR-SANMLTNESA-N 662.715 3.965 0 50 KHAA COc1ccc2cc1OCCCN(Cc1ccc(-n3ccnc3)cc1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940195233 PURBDTNADROIBO-HKBQPEDESA-N 633.753 3.873 0 50 KHAA O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O 6569123 JPMRHWLJLNKRTJ-FGZHOGPDSA-N 538.464 3.958 0 50 KHAA biogenic,in-vitro COCCN1CC(=O)N[C@H]2CN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952856456 IVHOUVIPYGBMIF-DITALETJSA-N 640.737 3.845 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1Cc1ccc(C(F)(F)F)o1 2100533851 IEGAGECUMCAXIJ-VQTJNVASSA-N 537.579 3.850 0 50 KHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1127921 IVICUWAGBARGNP-QFIPXVFZSA-N 503.511 3.799 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 4261976 UBTJZUKVKGZHAD-UPRLRBBYSA-N 544.604 3.519 0 50 KHAA in-vitro CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O 64858150 PYSODLWHFWCFLV-WHJHSMLNSA-N 568.733 3.661 0 50 KHAA in-vitro COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1 98052686 CLGWUCNXOBLWFM-UHFFFAOYSA-N 505.000 3.834 0 50 KHAA in-vitro Cc1ccc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)c(C)n1 1704321867 BYFULQRKRHJWRZ-UKOABYEESA-N 668.839 3.628 0 50 KHAA Cc1cc(S(=O)(=O)N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)ccc1F 1857799798 CZWDETQMDWLTQA-UHFFFAOYSA-N 517.320 3.950 0 50 KHAA CN(C[C@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)NCC1(N2CCOCC2)CCCCCC1 15007460 VJDCGKHNARFNSI-QFIPXVFZSA-N 528.719 3.817 0 50 KHAA NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(Cl)(Cl)Cl)cc1 170623728 UGUDWNOQTKUOGA-AWEZNQCLSA-N 549.811 3.766 0 50 KHAA COC(=O)C[C@H](c1cccc(OCc2ccccn2)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225421634 CHKXUEIZAAMJBY-MRCUYLHHSA-N 583.641 3.795 0 50 KHAA biogenic Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1cc[nH]c1)CCCC(=O)N[C@H]2Cc1ccccc1 1772816792 BISIZSQWMLABCO-OZXSUGGESA-N 631.759 3.961 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@@H]2C=CS(=O)(=O)C2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443272 CDZVENJLBQGUFZ-VFWVNOCMSA-N 642.082 3.984 0 50 KHAA COCC[C@@]1(C(=O)NCc2ccccc2-n2ccnc2C)CNC(=O)CCCN(C(=O)c2ccncc2F)CCCNC(=O)COc2ccc(cc2)C1 1875241120 OJHZOFSEKBMUSW-KDXMTYKHSA-N 727.838 3.534 0 50 KHAA O=C(NCC(=O)N1CCN(c2ncnc3ccc(Br)cc23)CC1)Nc1cccc(Cl)c1 2325875099 FZPQGIRFHLKBPD-UHFFFAOYSA-N 503.788 3.516 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6227197 RJHLUWDZQMUFOF-CINCIDGWSA-N 542.613 3.747 0 50 KHAA O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254486336 UMULKYSESROUSY-DBJPWDQESA-N 571.071 3.720 0 50 KHAA COC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586872 ZEEKBDZRKQGPAC-NRFANRHFSA-N 569.607 3.642 0 50 KHAA biogenic CCn1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OCC5CC5)cc(c4)C(=O)NCCC(=O)N[C@@H]3C2)n1 1615692219 DYMWAWFYYKEGMQ-WDYNHAJCSA-N 587.677 3.534 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)Cc1cc(C)nc(C)c1)CCCCNC2=O 1857706574 LPKMGFBIQGZANC-UUWRZZSWSA-N 659.784 3.860 0 50 KHAA CCOC(=O)c1ncoc1CNC(=O)[C@H](C1CCC2(CC1)CC(OC)(OC)C2)N(C(=O)CCCNC(=O)C1CC1)[C@H]1C[C@@H](OC(F)F)C1 2325850550 BCARNHDPLDCNCZ-OBTVHEKISA-N 682.762 3.701 0 50 KHAA COc1ccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 1144353 YRIQLJXXRFBYLO-UHFFFAOYSA-N 503.418 3.965 0 50 KHAA CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 13986815 XQVVPGYIWAGRNI-JOCHJYFZSA-N 521.666 3.557 0 50 KHAA investigational CCCN1CCC(N2C[C@@H](NCc3ccc(SC)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 23339755 GPQZGRVNIAORCE-IGKIAQTJSA-N 538.758 3.903 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCC(=O)OC 253413156 TYXNHOQIRMJPAM-GMXDNTTCSA-N 597.709 3.759 0 50 KHAA biogenic CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4[C@H](OC(C)=O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O 257347191 YPNKFZBWKYXERF-JBUAJMQCSA-N 676.800 3.793 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCc3ccccn3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952859354 RNUWTUPJNRSIGG-IZEXYCQBSA-N 598.700 3.665 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)NCCNC(C)=O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442835 LEUFHFLDIHOHDO-QLCIJSRNSA-N 611.047 3.810 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 1187470 YMAXUHFJORDAQI-CBYYHRJHSA-N 517.607 3.605 0 50 KHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 9057551 RCGFACVABGNPDS-UHFFFAOYSA-N 512.628 3.965 0 50 KHAA CN[C@H](CNC(=O)N1CCC[C@H]([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@@H]1CCCOC1 98088355 NXWASIVXQMMPLM-RXOYHEDQSA-N 525.090 3.580 0 50 KHAA CC(=O)Oc1cc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100470250 KJQRNCFSECOCEZ-SMTJMDLNSA-N 606.631 3.751 0 50 KHAA COc1cc([C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)ccc1OCCc1ccc2c(c1)CCO2 253413817 VTHNZASEKJBNDI-DEOSSOPVSA-N 548.636 3.904 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3ccc(C)o3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952858834 HCLPTBOVUNOXAE-SVBPBHIXSA-N 563.651 3.503 0 50 KHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2cnc3c(-c4ccccc4)cnn3c2)CCCN1 1875240786 ZNQSVYGQEPMVAT-VWLOTQADSA-N 510.642 3.789 0 50 KHAA O=C1N[C@@H](CC2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cn(nn2)CCCOc2cc(Cl)ccc21 952862583 BRERDJBAJAANAQ-SVBPBHIXSA-N 593.128 3.827 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccsc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704322112 HEUOYBSCAKAASL-SVIHCMKNSA-N 675.852 3.686 0 50 KHAA COc1cc2nc(C)n(CCNC(=O)Cc3c(-c4ccccc4)oc4c(=O)cc(C)oc34)c(=O)c2cc1OC 1772491519 CVFHZNIYQHHDKU-UHFFFAOYSA-N 529.549 3.756 0 50 KHAA CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 85541624 LYUPEIXJYAJCHL-YKLHRILBSA-N 627.775 3.600 0 50 KHAA in-vitro COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCCN3CCOCC3)C2)cc1OC 102420437 HKXUIYJDINQPEG-LBNVMWSVSA-N 551.728 3.548 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc(C(C)C)n4ncnc4n3)C[C@@H]1NC(=O)CC2 952865307 QUOBYGGRTFLEON-AZGAKELHSA-N 570.650 3.911 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccccc3)CC(=O)N1CC2 1704324031 LNMBVDDXYPSOJN-LJAQVGFWSA-N 516.594 3.729 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(=O)n(Cc5cccc(Br)c5)c(=O)n(C)c4nc3C[C@H]1C)C2=O 1776001108 VDMGDKJHTGBQTN-MUWSIPGASA-N 640.874 3.966 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1cccc(OC)c1 708757 MZBXHZXWZGBXHK-GJFKPFFXSA-N 544.585 3.765 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2)no1 950486 BERHSMVSEWDCDQ-UHFFFAOYSA-N 504.318 3.905 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 2194887 OKVPEGBSIYWOJR-RKKARLDVSA-N 521.664 3.765 0 50 KHAA Cc1c(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc6ccccc56)CC4)c3C2=O)cnn1C 12098641 GKFQCDBOZNNOEK-UHFFFAOYSA-N 507.594 3.569 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3cnn(C)c3)cnc2n1CCCc1ccccc1 14749012 ADCNRJQBBYYBTD-QHCPKHFHSA-N 516.602 3.919 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 100837943 NFGBDWKUKVZQEP-OGRZUZBBSA-N 536.650 3.994 0 50 KHAA 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)OC[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 257347526 KEOITPILCOILGM-KLIUVPMPSA-N 750.967 3.521 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 888089784 HWNYWJMPCZWKQB-UXXPRPCNSA-N 640.045 3.561 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2cncc(Cl)c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704321932 DUDJRGLOEXOMDP-UVCGIMRYSA-N 705.256 3.673 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772713174 BUKPIJTWFFDOFQ-NZFRKEMISA-N 786.975 3.584 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2c(OC)ccc(F)c2F)CCNC(=O)COc2cc(ccc2OC)C1 1857696590 IKZKEDRXTDRECQ-MGBGTMOVSA-N 631.717 3.781 0 50 KHAA C[C@@]1(C2CC2)NC(=O)N(c2ccc(CNC(=O)c3c(Cn4cc(-c5cc(F)c(F)cc5F)nn4)nn4c3CCC4)cc2)C1=O 2325831900 SQPMJXZBCLAVJM-PMERELPUSA-N 604.593 3.708 0 50 KHAA COc1cc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)ccc1S(=O)(=O)N1CCCC1 2325870841 RQXWZWVODSVTJZ-UHFFFAOYSA-N 566.839 3.543 0 50 KHAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2Cl)n(C)c1=O 970214 GHBFRNYKRGFHNL-UHFFFAOYSA-N 553.950 3.765 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(NC(=O)c3ccccc3)c3c4c(sc3n2)CCC4)cc1 2258620 JEFCQLWACFGCDO-UHFFFAOYSA-N 539.664 3.811 0 50 KHAA COC(=O)c1ccc(OC)c(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)c1 8592425 ZTTLPGMSJUAEIS-UHFFFAOYSA-N 554.024 3.615 0 50 KHAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497349 HLBDEIQKPVIENA-BAODWMKVSA-N 602.976 3.575 0 50 KHAA COc1ccc([C@@H](CC(=O)NC[C@@H]2OCCc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585205 GHOQXMLZHZXOAL-OFNKIYASSA-N 509.555 3.632 0 50 KHAA biogenic Cc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616118221 OVZRCLDZPATATQ-RPWUZVMVSA-N 548.665 3.862 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CCCN1CCCCC1=O)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857690868 PSROAFVRGHPNQF-QGRQJHSQSA-N 812.965 3.880 0 50 KHAA Cn1ncc2c(N3CCN(CC(=O)Nc4ncc(Cc5cc(C(F)(F)F)ccc5Cl)s4)CC3)ncnc21 1875257111 KDMAJEYQGJUKHA-UHFFFAOYSA-N 550.998 3.844 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)c1ccccn1)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356133873 JCOCFTNIPGBMGP-WUMKDDEVSA-N 613.675 3.688 0 50 KHAA COC(=O)CN[C@@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1 35242932 PXQGWXHZDAQHIQ-DEOSSOPVSA-N 510.388 3.670 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952857101 ZMYVWKFHMWIMDW-RRPNLBNLSA-N 547.677 3.790 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(CC(=O)Nc1nnc([C@H]3CCCO3)s1)CCCNC2=O 1704317320 IPJVCMRYHMBPNG-XMMPIXPASA-N 626.711 3.800 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3c[nH]nc3C(=O)O)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1857697587 XWXRJPLKPTVQRW-UHFFFAOYSA-N 671.707 3.770 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)C1(c2ccc(Cl)cc2)CCC1 1857706495 VVPUWDAHMYHYSI-LEWJYISDSA-N 513.997 3.589 0 50 KHAA Cc1cccc(OCC(=O)N2CCCNC(=O)c3nn(C)c4c3C[C@@H](CC4)N(CCC(C)C)C(=O)CCC2)c1C 1875242580 VKIHEWHJXADXLZ-XMMPIXPASA-N 551.732 3.590 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2918884 NKYCFKVUGUWAIV-WLJFKGHSSA-N 557.466 3.974 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cn(C)nc3C)cnc2n1CCc1ccccc1 20999062 BVMMVZFNAHMTFY-FQEVSTJZSA-N 516.602 3.695 0 50 KHAA C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 73162058 RERVSJVGWKIGTJ-RQLZKMEDSA-N 518.691 3.923 0 50 KHAA biogenic,in-vitro COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)C3(c4ccccc4F)CC3)C[C@@H]1OCc1cccc(c1)O2 952856319 DVUKZCQSJAKJAA-CONSDPRKSA-N 646.716 3.904 0 50 KHAA Cc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)cs1 1616108601 HYHZONNVUJTVJN-VWNXMTODSA-N 534.638 3.554 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)Cc3noc4ccccc34)CC[C@@H]1OCc1cccc(c1)O2 1616110663 GZRJXUBAFWXNEB-DGPALRBDSA-N 598.656 3.949 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)CCCNC2=O 1704337208 YKAQWTUMZVGPBC-UHFFFAOYSA-N 611.692 3.849 0 50 KHAA Cc1nc(O)nc(C)c1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857740662 SUEUTICCMAUOHT-RPWSAJEQSA-N 541.737 3.538 0 50 KHAA Cc1c(C(=O)Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cc2)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2 1875351648 DGQWIKXZGUNMGB-UHFFFAOYSA-N 554.636 3.598 0 50 KHAA C[C@@H](CNS(=O)(=O)c1cnc(N2CCC3(CC2)C[C@H]3CO)c(Br)c1)c1ccc(F)cc1 2325823187 JBMHJRIPFKLDMG-RDJZCZTQSA-N 512.445 3.664 0 50 KHAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 2867018 BGGMGYCYLMMHLU-UHFFFAOYSA-N 524.828 3.900 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@@H](C)CCO)cc12 14745967 DDRGAFQEFGGGKY-KRWDZBQOSA-N 507.591 3.705 0 50 KHAA CN(C[C@@H]1COCCO1)c1nc(-c2ccsc2)ccc1C(=O)NCC1(N2CCOCC2)CCCCCC1 15066901 XMJYUCUZBDQRRF-HSZRJFAPSA-N 528.719 3.817 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C 150363254 GPJPCWVIVKQSPI-UHFFFAOYSA-N 766.828 3.909 0 50 KHAA CCOC(=O)[C@@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1)C(F)(F)F 150407474 FKSKQNCJWGNUPQ-QHCPKHFHSA-N 651.542 3.977 0 50 KHAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)sc(C)c1C 247864157 WYTMSLGWTKPGMU-AFJGJVAASA-N 514.003 3.545 0 50 KHAA COc1cccc(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)c1OC 1704324441 QPQJDVDJISYVAH-HZJWSRNLSA-N 631.774 3.573 0 50 KHAA COC(=O)c1ccc(-n2ncc(N3CCn4c(Cc5cccc(Br)c5)nnc4C3)c(Cl)c2=O)cc1 1875352675 PCAZFJJVKBTORA-UHFFFAOYSA-N 555.820 3.638 0 50 KHAA O=C(NCCN1CCOCC1)c1cc(I)ccc1NC(=O)c1cccc2ccccc12 59771875 ZIYMRSPVLJFQMP-UHFFFAOYSA-N 529.378 3.759 0 50 KHAA COc1ccc(CN2C[C@@H](C(=O)NCC[C@@H]3CCCN3C)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 101931265 ODIZCMCYSQTDCL-REUBFRLUSA-N 548.728 3.870 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 248341881 ZXKWAJAZDIDWSO-DHLKQENFSA-N 511.420 3.711 0 50 KHAA COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3c(c2)n(C)c(=O)n3C)cc1OC 263584810 AZMJECABAQDZQM-MRXNPFEDSA-N 528.517 3.814 0 50 KHAA biogenic COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ncccc3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865634 UHMKQGGYFZVULW-URLMMPGGSA-N 630.742 3.918 0 50 KHAA Cc1ccc(Cl)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccccc1 1144880 DXKVKAXUOHNFPD-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 6487887 MYZQLTVIUIPLSE-IMEWXKHHSA-N 543.439 3.578 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1 102290757 JHYRTJIAYJYKSP-VWLOTQADSA-N 547.656 3.996 0 50 KHAA O=C1CN(C(=O)c2cccc3c2CCC3=O)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)Cc1ccccc1F)C[C@@H]32 2356135228 UVYAYYZRKROWMJ-JCVFDAPQSA-N 611.670 3.543 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3ccc(C)s3)C2)nn1 12279591 YEUKCKDDGKPHFP-PXNSSMCTSA-N 507.538 3.585 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)c3cc(C)nn3C)cc12 14980476 JDVHWKBINGOJPV-UHFFFAOYSA-N 505.575 3.566 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 256580930 FINUHOJILDNELQ-QBCKSJLUSA-N 601.656 3.501 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3sc4[nH]cnc(=O)c4c3C)C[C@@H]1NC(=O)CC2 952863469 PIIWOXZQUQUNEY-FCHUYYIVSA-N 574.659 3.956 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(F)cc2Cl)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940195552 XAQORBJPXZWCKF-RUZDIDTESA-N 570.065 3.915 0 50 KHAA O=C(Cn1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1)NCc1ccco1 1062116 PSYLMFYMLVNUOE-PMACEKPBSA-N 513.480 3.902 0 50 KHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)(F)F)cc(-c4ccco4)nc12)CCC3 2778700 HTXJYFIFRRUNJP-UHFFFAOYSA-N 500.462 3.961 0 50 KHAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3cccc(OC)c3OC)c(N3CCOCC3)nc2c1 14994790 GKDAFTCIQUPACM-QHCPKHFHSA-N 521.614 3.919 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 101132013 IWOLKNXGXZJHEV-DVPJHTNESA-N 630.694 3.733 0 50 KHAA CC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H](C)C(=O)O)[C@H]2NC(C)=O)cc1 245229387 WODZXGDTHGVULD-XLXCIXOGSA-N 513.587 3.781 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)CCN3Cc4ccccc4C3=O)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952856562 NTQNIKDMIBTYMN-IOWSJCHKSA-N 610.711 3.532 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)CCCc1nc(-c3cccnc3)no1)C2 1772713712 QVTKKBGXXLPVAC-HHHXNRCGSA-N 641.729 3.837 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)CCn1nc(C)c(C)c1C)CCNC(=O)CC2 1857725235 YCJLRLKKMQKQGH-MUUNZHRXSA-N 617.747 3.804 0 50 KHAA CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2CC)c1 12630798 JPKDLSOHCBSJJS-UHFFFAOYSA-N 501.996 3.789 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3c(C)cc(C)nc3O)CC[C@H]1OCc1cccc(c1)O2 952865937 ZMGFAEYMEPZGAO-RRPNLBNLSA-N 588.661 3.597 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1ccc[nH]1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857699141 PFNCPPJRCFZGID-HVNZXBJASA-N 738.842 3.729 0 50 KHAA CCOC(=O)CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 2508172 VRVGROBVOIJBKQ-UHFFFAOYSA-N 536.473 3.860 0 50 KHAA COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O 2671651 FYRVORGUEJRXKY-DJTCXORXSA-N 534.634 3.677 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccncc1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704323783 UOBHYGAUPJJITN-HZFUHODCSA-N 685.855 3.652 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cscn1)CC(=O)N[C@H]2C(C)C 2356138671 OZCVRMQTRPYNRP-PWAGRJGVSA-N 635.772 3.697 0 50 KHAA CN1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14536066 IQHYAPBFOCHOMD-WEWMWRJBSA-N 504.675 3.558 0 50 KHAA C[C@H]1CN(Cc2ccc(F)cc2)[C@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl 95567217 ZMELOYOKMZBMRB-SJORKVTESA-N 513.013 3.977 0 50 KHAA COc1cc(Br)c(C(=O)[C@@H](c2cc(OC)c3c(c2OC)OCO3)C(OC)OC)cc1OC 253470843 GZCIGAKCBHEAPA-QGZVFWFLSA-N 513.337 3.798 0 50 KHAA COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)COC(C)=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350036 UGJSVPCWYNRIBK-DURZICAPSA-N 692.799 3.856 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)Cc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856567 OEEQLJDULAQMND-KYJUHHDHSA-N 586.689 3.982 0 50 KHAA Cc1oc(-c2ccccc2F)nc1CN1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1 1857710842 SFKMJIXWOZPLDM-UHFFFAOYSA-N 500.958 3.573 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc(C)on1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1875242253 PINZRBDVBFXCAD-UHFFFAOYSA-N 529.597 3.711 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)Cc2cn(C)c3ccccc23)CC1=O 2356134462 ODRKRQSZOSMGNF-DHUJRADRSA-N 599.776 3.682 0 50 KHAA CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)NC(=O)N[C@@H]1c1ccco1 138485086 FFNDLHPXBGOLHT-JOCHJYFZSA-N 557.629 3.555 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cccc3cc[nH]c23)CCNC(=O)COc2cc(ccc2OC)C1 1775980914 LCPOTIBSQTWUSY-UMSFTDKQSA-N 618.731 3.616 0 50 KHAA COc1ccc2nc(NC(=O)CNC(=O)CC3(c4oc(C)cc(=O)c4O)CCN(Cc4ccccc4)CC3)sc2c1 1776111180 DIAYEZCSHVHKJE-UHFFFAOYSA-N 576.675 3.951 0 50 KHAA Cc1ccn2cc(C(=O)N3CCCOc4cccc(c4)[C@H]4CN(C(=O)/C=C/c5ccccc5)C[C@@H]4C(=O)NCC3)nc2c1 1875240971 LYDRKHRIQSAYEY-QDRJUFJZSA-N 577.685 3.939 0 50 KHAA O=C(O)[C@H](Cc1ccc(Br)cc1F)NC(=O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 2325877243 MZSGLLKMXBJKQH-NBHGPNQESA-N 520.330 3.803 0 50 KHAA CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 68151111 RICZEKWVNZFTNZ-LFGITCQGSA-N 707.979 3.622 0 50 KHAA in-man Brc1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816215 JQNJLQGRHOBUBG-UHFFFAOYSA-N 506.031 3.827 0 50 KHAA CCCc1nc(C(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)CCc4c(C)noc4C)C[C@@H]3C(=O)NCC2)cs1 1940195145 MXCFNHDLMGXCHU-FTJBHMTQSA-N 593.750 3.916 0 50 KHAA CCn1ncc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)c1C(=O)N1CCOCC1 2805522 YPPMZLZFRFFNGD-UHFFFAOYSA-N 543.418 3.978 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100839407 GSLKNZJIQYHSGY-OCEWKHMESA-N 536.650 3.850 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCNC(=O)c3ccc(F)cc3)CC[C@@H]1OCc1cccc(c1)O2 952861776 AVMQTWWMWQYRDO-KYJUHHDHSA-N 632.689 3.573 0 50 KHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1140415 OPKORJOHHFQJSJ-UHFFFAOYSA-N 512.584 3.941 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2188933 KETQTWRPOGEMQL-LMSRTUJASA-N 574.611 3.774 0 50 KHAA COc1ccc(-n2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3c4ccccc4n(C)c3c2=O)cc1 8595521 POOSBUGDUIZEJV-UHFFFAOYSA-N 511.557 3.988 0 50 KHAA COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4cccc5c4C(=O)N([C@H]4CCOC(C)(C)C4)C5=O)C3)CC2)c1 102457024 PLZCXDSXQGWNKN-UPVQGACJSA-N 560.695 3.814 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 888090006 VTIRCRXBUYWTGW-XCRXPNQSSA-N 610.019 3.553 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)CSc3ccccc3)C[C@@H]1OCc1cccc(c1)O2 952856393 BRPVDJSDTWHDDF-KYJUHHDHSA-N 634.755 3.825 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1cccn3cc(C)nc13)CCCCNC2=O 1857696828 ODLAMNRMQPQPIG-JGCGQSQUSA-N 670.767 3.875 0 50 KHAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(OC)c1 850597 VOJMFOMLSGHAIH-GOSISDBHSA-N 536.890 3.954 0 50 KHAA CCOC(=O)/C(=C\C(=O)OC)[C@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 102319715 YWKLYRGGENOIQH-PORPLQQYSA-N 542.581 3.620 0 50 KHAA COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1coc2ccccc2c1=O 263586300 SKOWRSBQAVFPNQ-NRFANRHFSA-N 547.560 3.722 0 50 KHAA biogenic COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1ccc(C(C)=O)s1)C2 1772702272 JIRFRQRDSDILEV-HSZRJFAPSA-N 578.691 3.947 0 50 KHAA Cc1cc(I)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 1118150 VXNZOXXDNFBUTR-UHFFFAOYSA-N 520.776 3.526 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023370 CKRMEAQSAWWREQ-DQEYMECFSA-N 522.623 3.821 0 50 KHAA COC(=O)c1sccc1S(=O)(=O)NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 102601234 QHERRWSXEUCOLQ-HNNXBMFYSA-N 562.617 3.884 0 50 KHAA CCCn1cc(C(=O)N2CCOCCOc3ccc(cc3)[C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)c(C)n1 1704322883 LOGMPSJSTZXHLX-SSEXGKCCSA-N 562.667 3.644 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3cc4cccc(C)c4nc3C)C[C@@H]1NC2=O 2356162298 GQAMXLCYDDSIGL-WNJJXGMVSA-N 580.641 3.571 0 50 KHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cccc4nccnc34)C2)c1 14543771 SHGVZHFXGLSYAZ-VWLOTQADSA-N 510.594 3.751 0 50 KHAA CC[C@H](Oc1c(I)cc(I)cc1I)C(=O)OC 100804364 NDFCADUMDWOEMV-VIFPVBQESA-N 571.918 3.831 0 50 KHAA COc1ccc(CN2C[C@@H](C(=O)NCC[C@H]3CCCN3C)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 101931261 ODIZCMCYSQTDCL-ZRRKCSAHSA-N 548.728 3.870 0 50 KHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 102534314 YTEUIQHVEGMODO-REUBFRLUSA-N 548.728 3.870 0 50 KHAA CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]5CC[C@]43O[C@@H]3OC(=O)C[C@H]53)C2)[C@@H]1O 257346831 ADDYOHTYICXYDD-XLLRFCOMSA-N 534.690 3.554 0 50 KHAA CCc1nccn1CCC(=O)N1CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC(=O)[C@H](CC)NC(=O)CCC1 1857707107 ZQVQSXDMFLVMJO-SANMLTNESA-N 650.752 3.729 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)CCSc3ccc4c(c3)OCCO4)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857709580 GQNVMVZSBUCFBT-FLMYQZAFSA-N 799.907 3.751 0 50 KHAA CCN1CCN(C(=O)c2c3c(nn2C)CCCC3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875240226 NDIHHJJADSAFMP-HSZRJFAPSA-N 647.821 3.574 0 50 KHAA COCCC(=O)N1C[C@@H]2c3cccc(c3)OCCCN(C(=O)c3csc4ccccc34)CCNC(=O)[C@H]2C1 1940195982 ZUUMWXFJFBPWQF-RPWUZVMVSA-N 535.666 3.521 0 50 KHAA O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1 60325170 BSMCAPRUBJMWDF-KRWDZBQOSA-N 531.316 3.781 0 50 KHAA fda COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2 252538009 MNQBYNSAIJDNJE-DVECYGJZSA-N 613.715 3.909 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCNC(=O)COc2ccc(cc2)C1 1857703039 GCHVOWWSUFRDOT-DHUJRADRSA-N 664.825 3.805 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2cccc(Br)c2)NC(=O)c2ccccc2)cc1 2900129 RDTUUKYSXVGKCD-XSFVSMFZSA-N 500.374 3.506 0 50 KHAA COc1cc(CN(Cc2cccnc2)C(=O)Cn2nc(C)c3ccccc3c2=O)ccc1O[C@H]1CCOC1 11912345 QKTUOOVOELUUQD-QHCPKHFHSA-N 514.582 3.505 0 50 KHAA O=C(O)CCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc(NC(=O)CCC(=O)O)c2)C3=O)c1 105439303 BGKZGWACASASSI-UHFFFAOYSA-N 545.504 3.886 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2[C@H]1c1cccs1 150400961 LEUVYQNLTXFOMN-DBLMTGOPSA-N 645.788 3.573 0 50 KHAA COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@H]21 222397357 FDVAJUIZJBFVQA-DNVJHFABSA-N 510.924 3.808 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cc(CC(C)C)nn3C)C[C@H]1NC(=O)CN(C)C2=O 1616112458 SSQPLUXLTBEVEO-IAPPQJPRSA-N 573.694 3.721 0 50 KHAA CCCn1cc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)c(C)n1 1704327409 COUQIFMGSDXMRO-LJAQVGFWSA-N 647.180 3.819 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1ccccc1-c1nc(-c3ccccc3)no1)CCCC(=O)NCCO2 1857705938 BSFCBQBKLRCAQA-UHFFFAOYSA-N 553.619 3.873 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3c(c1)CCCO3)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100532826 BWFQHLFCAWNBAB-LJAQVGFWSA-N 637.737 3.652 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3ccc(OC)c(C)c3)C2)nn1 101962797 QWGWUFVNXUEFPO-UNMCSNQZSA-N 531.535 3.533 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C[C@@H]1C 888088469 BEAYLDNBJYAFTR-KSTJUMFLSA-N 654.072 3.864 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 888089033 DLKJOZNHJHLRFM-TTYVNRHESA-N 624.046 3.856 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cn5ccccc5n4)C3)[C@@H]2CCCC(=O)N1 1857740795 NPRASSZIHLVFKP-TZCXNXGPSA-N 507.679 3.755 0 50 KHAA C[C@H]1CCc2c(sc3nc(CCC(=O)O[C@@H](C)C(=O)NC(=O)Nc4ccccc4F)nc(O)c23)C1 1875352235 YDJGMJGYOXJMLK-STQMWFEESA-N 500.552 3.873 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 252539426 NYHDOXVDVRMIAJ-MHECFPHRSA-N 545.636 3.980 0 50 KHAA Cc1c(C)[n+]([O-])c([C@H](c2cccc(Oc3ncccn3)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587918 MVHHVBWEJXHZST-HSZRJFAPSA-N 528.565 3.953 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)c1 1857726177 IGIUQJVJDDOCNR-BTYSJIOQSA-N 550.633 3.725 0 50 KHAA CCn1nc(C(C)C)cc1C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc(n2)[C@@H](CC(C)C)NC(=O)c2cc(on2)C1 1857740940 UEGFVYBWSXHYKW-AHKZPQOWSA-N 658.760 3.633 0 50 KHAA CC(C)(C)NC(=O)[C@@H](c1cccc(CC2CCC2)c1)N(CC[C@@H](O)C1CCCC1)C(=O)CCn1cc[nH]c(=O)c1=O 2325839389 RLHUVYFUIQPHRD-IXCJQBJRSA-N 566.743 3.695 0 50 KHAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(NS(C)(=O)=O)cc3)nn2C)cc1Br 2332239394 PLBUUFZMCBXVHR-UHFFFAOYSA-N 521.437 3.544 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cnc5ccccc5n4)C3)CN1C(=O)CC2 2356140094 SZQTVTHPUNJUMA-ZBAJWAEMSA-N 599.732 3.802 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(OC)c(C)c3C)C2)nn1 11881736 OHYMVQSQIUVHJL-REWPJTCUSA-N 509.632 3.866 0 50 KHAA CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14532422 ZHFQWBJHZGYEMQ-WUFINQPMSA-N 512.654 3.658 0 50 KHAA CCOc1ccccc1CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1 102652093 HNXFHAUEEZQLLT-IRLDBZIGSA-N 531.535 3.614 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCn3ccnc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253407194 JQEIJLTUWWHBAG-AHWVRZQESA-N 623.776 3.800 0 50 KHAA biogenic CN1CC(=O)N[C@@H]2CN(C(=O)c3ccccc3N3CCOCC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615708406 IBZBZWZATUAOHI-BHYZAODMSA-N 612.727 3.636 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)Cc1cccs1)C2 1772713288 IUQTUJKTGFUDTH-XMMPIXPASA-N 550.681 3.673 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(F)cc1F)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775978742 CEILNPYFZMWLGA-SANMLTNESA-N 570.593 3.619 0 50 KHAA O=C(N[C@H](COc1ccccc1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N(C[C@@H]1CCCO1)C2=O 1875343729 SIHWPDXMTCMFER-LADGPHEKSA-N 506.580 3.560 0 50 KHAA CCOC(=O)c1sc(NC(=O)CCSCCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nc1C 8826594 DOIAVNZHMUULKB-UHFFFAOYSA-N 514.651 3.660 0 50 KHAA COc1cc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)cc(OC)c1OC 19956984 ZCUSSSVXNGETAT-AHWVRZQESA-N 521.633 3.943 0 50 KHAA COc1ccc(S(=O)(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)cc1 22911854 YWAVWYIEVIVIFG-UHFFFAOYSA-N 536.698 3.640 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3cc(N)nc(SC)n3)C[C@@H]1NC(=O)CC2 952856663 KSEVYJZZJGBEBH-LEWJYISDSA-N 521.643 3.808 0 50 KHAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@@]4(CCCc5ccccc54)C(=O)NCC3)cc2n1 2356134816 DELIPAPAPAQRSC-JGCGQSQUSA-N 655.722 3.631 0 50 KHAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Br)cc2)CC1 100316891 MGQMNAPMGMNWNU-UHFFFAOYSA-N 537.476 3.750 0 50 KHAA O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)c1 244852697 UWWJSPVLMATXKH-QUVDLZNZSA-N 502.308 3.680 0 50 KHAA CCc1noc(C)c1C(=O)N1CCCCOc2cc(ccc2OC)[C@H]2C[C@H](CNC(=O)C1)[C@@H]1CCCN12 1704322147 IPXYJHSDZKZGGN-AKIFATBCSA-N 510.635 3.511 0 50 KHAA CC(C)CC(=O)N1CCCN(C(=O)c2ccc3nc[nH]c3c2)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)CCc1nc(-c2ccccc2F)no1 1704342284 LIYCSHRWAYONRR-QCDSWUKFSA-N 686.789 3.971 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](Cc3ccccc3)c3nnc4ccccn34)CCSCC2)o1 1776111485 BDNADFGURHFPEV-FQEVSTJZSA-N 504.612 3.952 0 50 KHAA COCCN(Cc1cc2ccc(OC)cc2nc1N1CCN(C(C)=O)CC1)C(=O)CCC(=O)c1ccc(F)cc1 11782593 WTZYNYPMJIHVDP-UHFFFAOYSA-N 550.631 3.689 0 50 KHAA COc1c(N2CCN(C(=S)N[C@H]3C[C@H]4CC[C@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 169690047 MYZZWCWRCHQXRN-OSAWLIQMSA-N 528.650 3.756 0 50 KHAA O=C(c1ccc(CO)cc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952865540 QOYWKEJRCOKELZ-QCENPCRXSA-N 535.604 3.625 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)NC2CCN(CC(N)=O)CC2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442754 IFEHGSYANQVTHZ-WGLOFEKDSA-N 666.127 3.623 0 50 KHAA N[C@@H](Cc1cc(I)ccc1F)C(=O)N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325860925 ZDFFTFSKFJAOCH-IRXDYDNUSA-N 536.172 3.529 0 50 KHAA CN(C)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 783179 MOGVLTIVZHYUGH-UHFFFAOYSA-N 505.786 3.809 0 50 KHAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@@H]2COc3ccccc3O2)CC1 14957155 PHOITYIZFVTWGR-OAQYLSRUSA-N 521.614 3.961 0 50 KHAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)OC 95644667 PVGJCQKBOXAJIF-HXDOPMNESA-N 510.697 3.516 0 50 KHAA in-vitro COc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3O)[C@H]3OC(=O)c4ccccc43)sc2c1 100742039 ACLGXRIJZFFEHK-REWPJTCUSA-N 502.504 3.929 0 50 KHAA O=C(CC[C@@H]1CN(Cc2ccccc2Cl)CC[C@@H]1N1CCOCC1)N1CCN(c2ccccc2)CC1 207135286 QBEHMHLYRSTYIR-NAKRPHOHSA-N 511.110 3.992 0 50 KHAA COC(=O)C[C@@H](c1ccc(SC)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225428460 XNHPSQKIKXNIER-LZNRXBQRSA-N 522.623 3.543 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 252539424 NYHDOXVDVRMIAJ-HOYKHHGWSA-N 545.636 3.980 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)C(C)C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952863563 XEQGHBMQGAVWMQ-RRPNLBNLSA-N 581.710 3.557 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CSC)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952866078 ZDTIESLGBHPCDQ-UIOOFZCWSA-N 555.697 3.707 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3c(-c4ccccc4)ccnc3C)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704322584 MNCDEZPTIFWWDH-VFRQKDATSA-N 712.892 3.913 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cc(C)nc4onc(C)c34)CC(=O)N1CC2 1704323041 OBTNMXWPDYTUFU-SSEXGKCCSA-N 586.645 3.882 0 50 KHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C 941896 RYIYZBJCEQYNPO-NRFANRHFSA-N 510.572 3.742 0 50 KHAA CCOC(=O)c1sc(NC(=O)Cn2cnc3sc(C(=O)OC(C)C)c(C)c3c2=O)c(C(=O)OCC)c1C 4291159 PAVKRGOLEADGQP-UHFFFAOYSA-N 549.627 3.694 0 50 KHAA O=S(=O)(NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1)c1ccccc1Cl 14977020 DGRWTQQRKLGYJQ-UHFFFAOYSA-N 501.052 3.805 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2)C[C@@H]1C 888089192 NYFNLDVKBUNNPO-FXLFPCCISA-N 563.994 3.839 0 50 KHAA CN1C(=O)COc2ccc(C(=O)N3CCCC(=O)N4CCCC[C@@H]4CCc4cccc(c4)OCC3)cc21 1857706336 FXWQWIUDVSJWFT-HSZRJFAPSA-N 505.615 3.671 0 50 KHAA Cc1cc(C)c2c(CC(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3cc(F)ccc3OCCNC(=O)C4)coc2c1C 1857714489 VSMWRWVHCLMGPF-FCHUYYIVSA-N 521.589 3.728 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCc3c(C)noc3C)C[C@@H]21 1875241434 RVPGZVUURNITPC-FCHUYYIVSA-N 505.571 3.788 0 50 KHAA COc1ccc(NC(=O)c2nc(=NCc3ccco3)[nH]cc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 1875279534 UHBPISLWYFOWFK-UHFFFAOYSA-N 531.953 3.958 0 50 KHAA CNc1cc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NC(=O)c3nc(Cl)c(Cl)s3)CC2)cc(Cl)n1 2325842549 ALDKFVRULHGTAU-ZDUSSCGKSA-N 545.880 3.566 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2671544 VQMQIUIHWZARLZ-PIJNJCDPSA-N 586.069 3.987 0 50 KHAA O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 2843480 YOXLGWNMCBOWKL-UHFFFAOYSA-N 538.445 3.611 0 50 KHAA COc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)c(OC)c1 20168515 PCYDSOIUAIZFEY-JOCHJYFZSA-N 504.631 3.614 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 257474074 LKYNAQSYQLFTCM-CNPBKSOMSA-N 562.744 3.515 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCc3scnc3C)CC[C@@H]1OCc1cccc(c1)O2 1615705729 JVVYVAAJOVZMDS-SXOMAYOGSA-N 592.718 3.963 0 50 KHAA CC(C)n1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cn1 1616108241 FGLKAJAZPKDYHK-IZLXSDGUSA-N 559.667 3.577 0 50 KHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)Cc1c(C)[nH]c2c(C)ccc(C)c12 1857706294 PCQWSGOYZXYWQZ-XZOQPEGZSA-N 516.642 3.632 0 50 KHAA O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871558 QDNPGOZPWUDBOU-AREMUKBSSA-N 524.606 3.698 0 50 KHAA O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1 1576968 PCGISRHGYLRXSR-UHFFFAOYSA-N 504.498 3.542 0 50 KHAA in-vitro COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N[C@@H](CCSC)C(=O)O 2276852 VLJZVRJZYNPUBU-NAVNFMRLSA-N 507.406 3.551 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1 2915387 CRZJKRXJKBINQQ-JUTHHCEFSA-N 557.466 3.886 0 50 KHAA Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 6717782 LUJZZYWHBDHDQX-QFIPXVFZSA-N 530.564 3.855 0 50 KHAA investigational O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 100832106 VKJJCLVHFFZCTE-FQEVSTJZSA-N 528.436 3.800 0 50 KHAA CC(C)n1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)cn1 952862830 FGLKAJAZPKDYHK-WUFINQPMSA-N 559.667 3.577 0 50 KHAA CCOc1ncccc1C(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3ccc(F)cc3F)C[C@@H]2NC(=O)C1 2100533825 HDWUCAOPBIJWKE-IAPPQJPRSA-N 592.643 3.727 0 50 KHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871215 BZNAGILWNJPSKP-RUZDIDTESA-N 510.579 3.774 0 50 KHAA O=C(O)[C@H](Cc1ccc(Br)cc1F)NC(=O)[C@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1 2325877242 MZSGLLKMXBJKQH-LRQRDZAKSA-N 520.330 3.803 0 50 KHAA CCOC(=O)[C@@H]1CCCN(C2CCN(Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 19229375 XBJURDWULCKPGY-JOCHJYFZSA-N 506.622 3.823 0 50 KHAA COC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 19891892 QCZQCQCZWMZCBE-ZEQRLZLVSA-N 527.618 3.692 0 50 KHAA COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470896 HSYYSBZSYDWKDQ-SFHVURJKSA-N 520.538 3.762 0 50 KHAA C[C@@]1(CN=c2[nH]c(C(=O)NC3(Cc4ccc(F)cc4Br)CCOCC3)cs2)CSCCO1 1875360929 MECBPMAVTOIWQQ-OAQYLSRUSA-N 544.512 3.922 0 50 KHAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C(C)[C@](C)([C@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 250508409 GZPLGBMBZBCHRF-PJQNQOPHSA-N 514.578 3.991 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CCc1cnccn1)CCCC(=O)N[C@H]2Cc1ccccc1 1800414347 OAPQYYPCLYJYRA-SVEHJYQDSA-N 672.812 3.742 0 50 KHAA CCN1CCN(C(=O)c2cc3c(nc2O)CCCC3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725782 MUJKDOLXVKFMHL-HSZRJFAPSA-N 660.816 3.941 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCc3noc(-c4ccccc4)n3)cc(c1)-n1ccnc1-2 1857726197 IZHVOMGPYLHGIU-UHFFFAOYSA-N 550.575 3.579 0 50 KHAA COc1ccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4ccnc5ccccc45)CCCNC(=O)[C@H]3C2)cn1 1875242511 WDMFFKDZZAFGLJ-IZLXSDGUSA-N 579.657 3.535 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1 2225123 FVGONKWFVZGYKY-UHFFFAOYSA-N 545.440 3.526 0 50 KHAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3cccc(OC)c3OC)c(N3CCOCC3)nc2c1 14994792 GKDAFTCIQUPACM-HSZRJFAPSA-N 521.614 3.919 0 50 KHAA COC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC 17045736 WUOKNJNBPFFTIE-DGGNZXPXSA-N 520.534 3.681 0 50 KHAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)Cc2cccs2)cc1 59596549 NYBSFZGFUNBZNW-NRFANRHFSA-N 536.635 3.530 0 50 KHAA CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1 68204862 NVPXUFQLKWKBHK-UHFFFAOYSA-N 520.611 3.989 0 50 KHAA in-man CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O 255977820 HYDHLSHOGOVBCQ-MDSOLBLOSA-N 501.535 3.722 0 50 KHAA in-vitro CC[C@@H]1NC(=O)CCCN(C(=O)c2ccccn2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857688958 VVDWRWLOXOWOCA-DEOSSOPVSA-N 605.667 3.589 0 50 KHAA N[C@H](Cc1cc(I)ccc1F)C(=O)N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325860926 ZDFFTFSKFJAOCH-SJORKVTESA-N 536.172 3.529 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)CCCc1nc(-c3ccncc3)no1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356135295 XNNWGBSEOKZDLL-MERSGSKISA-N 691.815 3.808 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)C(C)(C)C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616117774 GQQCPDDLCKWMDL-SXOMAYOGSA-N 595.737 3.947 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3nccnc3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616118701 VAXLPDPNHUBNFA-IHLOFXLRSA-N 617.747 3.673 0 50 KHAA COCCN(C)CC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1800430445 MWIUJMFYEISOLH-UIOOFZCWSA-N 697.928 3.837 0 50 KHAA CNC(=O)c1cc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)ccc1OC 1857702122 AQRMXVADMVJQDR-HSZRJFAPSA-N 529.703 3.705 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)CCc2c[nH]c3ccccc23)CCCNC(=O)COc2ccc(cc2)C1 1857702141 BFDMHIFVCIDKBL-DHUJRADRSA-N 634.774 3.553 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(Cc2c[nH]nc2-c2ccccc2)CCCNC(=O)COc2ccc(cc2)C1 1857705292 BCSMSKSYEQZEOZ-UUWRZZSWSA-N 619.763 3.503 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1nn(Cc2ccccc2)c2ncccc12 2100533598 AICNTVGQAFKXOX-RRPNLBNLSA-N 624.742 3.672 0 50 KHAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)c2ccccc2Cn2cc(CCN3CC(O)(C(C)C)C3)nn2)C1=O 2325830839 RYPKTJVPABKDDP-MHZLTWQESA-N 623.596 3.876 0 50 KHAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1127922 IVICUWAGBARGNP-JOCHJYFZSA-N 503.511 3.799 0 50 KHAA Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@@H]1CCCO1 4030427 NCGKYMQMCVUZEC-QFIPXVFZSA-N 531.638 3.834 0 50 KHAA NC(=O)CSc1nc2sc(Cc3ccccc3)cc2c(=O)n1NC(=O)CSCc1ccccc1 20522945 HENVJPOHFWOULK-UHFFFAOYSA-N 510.666 3.630 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2[nH]c(-c3ccccc3)nc2C)CCCNC1=O 1704326726 LZDHKHDPSTXFKW-NDEPHWFRSA-N 644.802 3.768 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704327875 UCJOAOKOGJXKAS-QRSNXCHESA-N 669.823 3.624 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)[C@@H]1CCCN3CCCC[C@H]13)CCCCNC2=O 1857703307 YPRRPPACMBOEOM-ASMXTFINSA-N 677.843 3.870 0 50 KHAA C[C@H]1CN(C(=O)c2cccc(Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)c2)CCN1c1cc(N(C)C)ncn1 2325831347 FHLICQURAMEGLV-INIZCTEOSA-N 612.483 3.823 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 166296718 PSSMFCODGOWOEB-MPGHQWIVSA-N 733.723 3.683 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090426 XVTPDPUKVFNJHD-ZEUYJUNXSA-N 594.020 3.847 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H](C)O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800430302 IGCOLPUISJGSOP-PUHATCMVSA-N 640.832 3.640 0 50 KHAA O=C(Cc1ccc(OCc2ccncc2)cc1)Nc1ccc2oc(=O)n(CC(=O)N3CCCCC3)c2c1 1875352177 WHZMEJMNRTXXSD-UHFFFAOYSA-N 500.555 3.762 0 50 KHAA O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 2325706256 MYRANRFWDMWMND-UHFFFAOYSA-N 537.619 3.567 0 50 KHAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 9262233 YSSQJTITJBLPJV-SFHVURJKSA-N 519.421 3.508 0 50 KHAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(O)cc2)C1 14741884 BPSMUYDXDVTZAV-LEWJYISDSA-N 505.546 3.653 0 50 KHAA C[C@]1(C2=NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1 141411742 PBCOIJSATMQQKO-PZPWOCDFSA-N 606.776 3.663 0 50 KHAA CC(C)CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccc2c(c1)OCC(=O)N2 1704360426 XYWOVAIEDROBBZ-HOFKKMOUSA-N 638.165 3.571 0 50 KHAA O=C(O)[C@@H]1c2ccccc2C2(CC2)CN1C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 1875343289 HCZFIVLEDJCCFE-VWLOTQADSA-N 534.590 3.962 0 50 KHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O 16361476 XGWXZIYSTBFFJV-FQEVSTJZSA-N 509.506 3.999 0 50 KHAA CC1(C)C[C@H](C(=O)N2CCC(Oc3cccc(CN4CCN(C(=O)c5ccco5)CC4)c3)CC2)CCO1 20321995 PXXDPUQHBUOVNE-HSZRJFAPSA-N 509.647 3.813 0 50 KHAA CNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(OC)c2OC)CN1CC(c1ccccc1)c1ccccc1 23358949 OVGJWAJBLHQZRP-AHWVRZQESA-N 503.643 3.823 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2OC)cc1OC 101366948 CUABALYWBCQEPM-BXWFABGCSA-N 509.024 3.866 0 50 KHAA O=C(CN1C(=O)C2(CCCC2)NC[C@@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21 103760984 AZAANWYREOQRFB-RNAHPLFWSA-N 557.601 3.773 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@@H](O)c1ccccc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857700252 PLSLAUHLZAVBQJ-PMERELPUSA-N 527.621 3.771 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4nc5cc(C)ccn5c4F)C3)CN1C(=O)CC2 2356140081 SLIBIEOYZOVTKN-DMDYGQEQSA-N 619.738 3.954 0 50 KHAA COc1cc(C[C@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC 16293363 HNHMGAGWQHPYDP-HHHXNRCGSA-N 507.518 3.691 0 50 KHAA COc1ccc(-c2c(=O)n(OCc3ccc(I)cc3)c3ccccc3[n+]2[O-])cc1 16293746 WPXXJWWAXVYGBU-UHFFFAOYSA-N 500.292 3.544 0 50 KHAA O=C(OC[C@@H]1O[C@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@H](O)[C@H]1F)c1ccccc1 245263449 ACYQQEYVOTUDSR-UYJRMYGWSA-N 581.560 3.767 0 50 KHAA CCCn1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(OCC)cc(c4)C(=O)N(C)CC(=O)N[C@H]3C2)c(C)n1 952862362 IQFCKEWAFHUZPA-URLMMPGGSA-N 589.693 3.794 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616093069 CEPWRTGNQJGKPK-JSOSNVBQSA-N 644.769 3.929 0 50 KHAA Cc1cc(C)n(CC(=O)N2CCCCN(C(=O)CCc3ccccn3)CCCOc3cccc(c3)-c3nccn3CC2)c(=O)n1 2356135028 MSNOUJKKRXSDJF-UHFFFAOYSA-N 611.747 3.672 0 50 KHAA O=C(Nc1ccc2ccccc2c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 101660584 FGCBLDYWAHHZPH-AREMUKBSSA-N 535.647 3.542 0 50 KHAA CCn1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@H]3C2)cc1=O 952865007 KYPILIRIORNMOJ-LOSJGSFVSA-N 531.609 3.531 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775979750 YMAASKQNKIZAAR-WOPWWUTRSA-N 684.842 3.567 0 50 KHAA CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126750 OIKXLYHYPUHWIQ-OYHNWAKOSA-N 518.035 3.788 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cc(Cl)ccc2OC)cc1OC 2834756 GYUUIFKNQNHOEK-UHFFFAOYSA-N 519.019 3.920 0 50 KHAA COc1ccc(NC(=O)CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9226918 RDDYRZXGKDVWAH-ZDUSSCGKSA-N 518.020 3.923 0 50 KHAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCOC)S(=O)(=O)c1ccc(C)cc1 16162411 WETAHVWDMOVORT-UHFFFAOYSA-N 509.628 3.768 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3c(=O)c(O)nc4ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586525 VGRPANREUKPXAP-DLLPINGYSA-N 671.751 3.531 0 50 KHAA biogenic COc1cccc2c1OCc1cn(nn1)CCOc1cccc(c1)CC(=O)N1CCC3(CCCN(C2)C3)CC1 1704318682 PUNNMRAWDYELOL-UHFFFAOYSA-N 531.657 3.705 0 50 KHAA Cc1ccc(CNS(=O)(=O)c2cnc(NC[C@@H]3CN4CCC[C@@H]4CO3)c(Cl)c2)c2ccccc12 1875350259 GPCNMVGWSBZIGK-WOJBJXKFSA-N 501.052 3.950 0 50 KHAA C[C@H]1CN(C(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)C[C@H](C)O1 2325832898 TYTJZXDASPELCP-UKVXWMLSSA-N 602.732 3.660 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(C)cc2)cc1Br 656247 MYOOJKHWUWNUJI-UHFFFAOYSA-N 504.406 3.673 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)nc(C)n1 935673 SYRFAFLJWMTJOV-MRXNPFEDSA-N 508.556 3.715 0 50 KHAA CN(c1cccc(NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1131874 BKSSHCJFCLVSKK-UHFFFAOYSA-N 599.472 3.521 0 50 KHAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1OC 8682794 MMZXDADCRMUJNY-UHFFFAOYSA-N 511.040 3.706 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF 35051148 HLXJVMRDGBCZCM-VABKMULXSA-N 507.647 3.928 0 50 KHAA CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OC(C)=O 100837873 PDOMFVORCZYPBB-KMBIYUNPSA-N 550.633 3.519 0 50 KHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C 113080906 JFGARGKDQGQVNA-GSDHBNRESA-N 553.700 3.944 0 50 KHAA COc1cc(COc2ccc(CN(C(=O)c3cnn4cccnc34)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 11880676 QWWJEICJXRMCBO-SANMLTNESA-N 529.597 3.637 0 50 KHAA Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1 16052810 FPYJSJDOHRDAMT-XQNSMLJCSA-N 568.099 3.990 0 50 KHAA in-vitro COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)[C@@H]21 409414341 KNWUYFXLJBXQFJ-YOLRXJNRSA-N 546.668 3.932 0 50 KHAA biogenic CC(C)c1ocnc1C(=O)N1CCCNC(=O)[C@H]2CN(C(=O)Cc3cccc(F)c3F)C[C@@H]2c2cccc(c2)OCC1 2100534049 RDCNVAXNQYDGLG-RPWUZVMVSA-N 580.632 3.902 0 50 KHAA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CC[C@@](O)(Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1 2325831384 GFIOMUSONIGHQX-GTNJKRJXSA-N 603.512 3.936 0 50 KHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1C(=O)OC(C)C 20294957 UYEAUWJLZUCSOY-UHFFFAOYSA-N 527.474 3.784 0 50 KHAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@@H](O)CCCC(=O)O 30725974 PYSODLWHFWCFLV-VJBFNVCUSA-N 568.733 3.661 0 50 KHAA endogenous,in-man Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 59749745 MWWLDVNLAIAOIO-UHFFFAOYSA-N 516.393 3.621 0 50 KHAA O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1 150386899 ZOHIQIQQYMNFLI-XPSQVAKYSA-N 772.855 3.522 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccnc3OC)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616117642 FEANLNSBCGNBCC-WDYNHAJCSA-N 646.741 3.619 0 50 KHAA CC[C@@H]1NC(=O)CCCN(S(=O)(=O)CC2CCCC2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704766 FJHZIDZCACDFJV-SANMLTNESA-N 646.782 3.873 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCc3nccc(-c4ccccc4)n3)cc(c1)-n1ccnc1-2 1857726132 GCXRVXUOWCXFFV-UHFFFAOYSA-N 560.614 3.986 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N2CCCCN(C(=O)[C@@H]3CCCO3)CCn3ccnc3-c3ccc(OC)c(c3)OCCC2)c1 2356136919 BCNHHJDBDDYCTD-NDEPHWFRSA-N 642.775 3.837 0 50 KHAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)CNC(=O)c2cc(Cl)ccc2Cl)CCCN1 2356161373 SAFJJXHAMQXENK-QFIPXVFZSA-N 505.446 3.573 0 50 KHAA COCCN(Cc1cc2ccc(C)cc2nc1N1CCN(CCO)CC1)C(=O)c1ccc(C(F)(F)F)cc1 12190736 BJCGCZFFBXOEHX-UHFFFAOYSA-N 530.591 3.965 0 50 KHAA Cc1noc(C)c1CC(=O)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20919473 TWXLJQAOKVJXAV-HHHXNRCGSA-N 517.674 3.864 0 50 KHAA CC[C@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 252540199 OYHHJCJXTQZYCI-HTAPYJJXSA-N 525.646 3.970 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952865019 LKQXOEPKLXRWII-URLMMPGGSA-N 603.720 3.856 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCS(C)(=O)=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775980119 VBMSCFOHXYPAST-ZEQRLZLVSA-N 702.925 3.694 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CCNC(=O)COc2ccc(cc2OC)C1 1775983864 UHMRIFIJLAKYGO-LHEWISCISA-N 693.886 3.523 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc(S(C)(=O)=O)cc1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724120 MRZBJNYQRJLFAM-UHFFFAOYSA-N 602.713 3.818 0 50 KHAA O=C1C[C@H]2CCCCN2CCCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)CCCCN1 2100533030 VSMRTNDNXGJEKY-QGZVFWFLSA-N 534.626 3.957 0 50 KHAA CN(C)c1cccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4cccc5c4CCC5=O)CCCNC(=O)[C@H]3C2)c1 2100533137 BQMPEYCFVNXRRW-JSOSNVBQSA-N 594.712 3.778 0 50 KHAA Cc1cc(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cccc5cc[nH]c45)C[C@@H]3NC(=O)C2)no1 2100533271 IJYCOUHLDPALLA-RSXGOPAZSA-N 541.608 3.504 0 50 KHAA Cc1cccc(-n2cc(CN3CCN(C(=O)[C@@H](C)N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)CC3=O)nn2)c1Br 2325836312 JEWYTWPZSYTZSI-CQSZACIVSA-N 620.291 3.501 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)Cc2cn(C)c3ccccc23)CC1=O 2356134463 ODRKRQSZOSMGNF-PGUFJCEWSA-N 599.776 3.682 0 50 KHAA Cc1c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 832053 UNAUZNBYCPOLHJ-UHFFFAOYSA-N 506.584 3.681 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100839305 SQXCTGUFNRNWSY-QPJBPQEWSA-N 542.613 3.885 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 101128410 BYOTUMNJLJMGRK-JGZDWKDESA-N 547.416 3.649 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 101129087 LXXLLOVYMYAKDP-LCQSEVKBSA-N 594.686 3.920 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)C(C)(C)C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952864419 GQQCPDDLCKWMDL-RRPNLBNLSA-N 595.737 3.947 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1cccc(-c3cccc(F)c3)c1)CCCC(=O)NCCO2 1857703249 OEYACSWIZIKHHQ-UHFFFAOYSA-N 503.574 3.962 0 50 KHAA Cc1ccc(N2CCc3c(cccc3NC(=O)C(=O)N3CCC[C@H](c4n[nH]c(C5CCCCC5)n4)C3)C2)nn1 1875351387 UGZMCISMDXPBON-QFIPXVFZSA-N 528.661 3.858 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 2987575 AZHGBGQRGBCWSD-LMSRTUJASA-N 574.611 3.774 0 50 KHAA CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)O 3875660 GOIQOQCNFWYSTQ-RXMQYKEDSA-N 571.918 3.859 0 50 KHAA in-man CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O 16361478 XGWXZIYSTBFFJV-HXUWFJFHSA-N 509.506 3.999 0 50 KHAA 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@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O 253498187 JLPDBLFIVFSOCC-SUEVNZAASA-N 576.727 3.681 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(-c4nc[nH]n4)c3)c(=O)cc1[C@H](NC(C)=O)CC2 409413408 LACYLJRDQKHEDI-HSZRJFAPSA-N 584.633 3.699 0 50 KHAA O=C1CCN(C(=O)C(F)=C2CCCC2)CCN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)CCN1 952882196 URGXNVDNXJQOMV-UHFFFAOYSA-N 506.504 3.510 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)Cc3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616068466 GEXKADYCUVBXCP-IHLOFXLRSA-N 630.742 3.539 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(Cc2cccc(O)c2)CCCCNC(=O)[C@@H](C)NC1=O 1704327239 AJPOEPRWCFOZSQ-SJHFQCKASA-N 641.813 3.681 0 50 KHAA CC1(C)CC(=O)c2cc(C(=O)NCCCN3CCOCC3)c(=O)n(-c3ccc(Cl)c(Cl)c3)c2C1 20036380 IZTQBQYRIMDRDR-UHFFFAOYSA-N 506.430 3.752 0 50 KHAA COc1ccc(NC(=O)CSc2nc(SCC(=O)Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1 59775840 YKAXRWWMVCLPAZ-UHFFFAOYSA-N 540.671 3.951 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCn3c(=O)c(O)nc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 253414827 YSPKLVVMZUKLMR-IGKIAQTJSA-N 703.818 3.629 0 50 KHAA biogenic CCN1CCN(C(=O)c2cn3ccc(C)cc3n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725665 HVDSNCCGXANQEK-XMMPIXPASA-N 643.789 3.917 0 50 KHAA O=C(COc1ccc(Br)cc1)N1CCN(C(=O)c2cccc(-n3cc(Cn4cnc5ccccc54)nn3)c2)CC1 2325836327 JNJVIMAYDYNHMC-UHFFFAOYSA-N 600.477 3.791 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1 959483 HHVLGQKJCXUSDL-QHCPKHFHSA-N 530.562 3.630 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 2916607 KIDGAZZFPGRGOA-OLROSQPISA-N 533.831 3.920 0 50 KHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14540942 GSIWUAWBYCKYSY-WEWMWRJBSA-N 504.675 3.558 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 16700297 IGIXNSPVNWBWGQ-XXMKCSCWSA-N 522.623 3.603 0 50 KHAA CCOc1ccc(CCNC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1OCC 33354833 USCZSGVFCVBUOU-UHFFFAOYSA-N 592.718 3.779 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2ccc3c(c2)OC(F)(F)O3)CCCNC1=O 1704331338 MRIRVBRJHOGEJK-VWLOTQADSA-N 630.718 3.751 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1cc3ccc(Cl)cc3n1C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772713093 CNICGWDFPNGQCS-ZUKKLESISA-N 675.234 3.715 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cncc(Cl)c4)C3)CN1C(=O)CC2 2356135356 APCBEJZXGHGINW-NZJKTDFXSA-N 583.129 3.907 0 50 KHAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)c(OC)c1OC 20996305 HHXGACAUHKDKFP-AHWVRZQESA-N 521.633 3.943 0 50 KHAA COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586618 WFAHQEFCFNAKRG-NRFANRHFSA-N 569.607 3.642 0 50 KHAA biogenic O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)[C@@H]1c2ccccc2CCN1C(=O)CCn1cc(-c2cccc(NCc3cccs3)c2)nn1 2325830135 AENKMIIHQHJWHE-YJNPBZNESA-N 673.807 3.968 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063934 COBWFSWXDCAOBO-RKKARLDVSA-N 522.026 3.579 0 50 KHAA CCn1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c(C(=O)NCCOC)n1 20215276 LQPOWYUAYFMLNI-UHFFFAOYSA-N 501.543 3.518 0 50 KHAA O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCN1CCOCC1 101625935 BUGWSXIKHRRAFF-LITSAYRRSA-N 572.169 3.720 0 50 KHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1 225501456 MVHWAUFBIFDVFA-XMMPIXPASA-N 502.011 3.843 0 50 KHAA CS[C@@]12c3ccccc3CCN1C(=O)[C@@H]2N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2 231426625 BCAXYFZAWLBROD-MEWSVHOLSA-N 500.576 3.729 0 50 KHAA CC[C@H]1CN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1 1704316277 LOOJHLFYXRXFSI-GCJCAGDSSA-N 657.787 3.606 0 50 KHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875240711 GOBIYLLSHGFJRJ-OAQYLSRUSA-N 505.594 3.557 0 50 KHAA CCNC(=O)c1cccc(CN(C(=O)[C@@H]2CCCO2)[C@@H](C(=O)Nc2ccccc2OC)c2ccc3ccc(O)nc3n2)c1 2325839280 OBIWDZZEEUVKNT-XTEPFMGCSA-N 583.645 3.981 0 50 KHAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(I)cc1 1060774 CNBICHFMGARDMR-NFJKTXFASA-N 507.327 3.834 0 50 KHAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(C)cc2)cc1 1146919 NUFFDDXMLHOTPJ-UHFFFAOYSA-N 533.697 3.947 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2987255 NIVQMOQOMNQKAS-GMPUOFRTSA-N 500.576 3.666 0 50 KHAA Cc1c(C2(c3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C 4020823 KKNWHIJIRRIRAY-UHFFFAOYSA-N 505.578 3.569 0 50 KHAA 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@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@H]1O 253498184 JLPDBLFIVFSOCC-AROZKFDWSA-N 576.727 3.681 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1ccc(-n3ccnc3)cc1)C2 1772713799 UBCCPMGKPKYSNY-MUUNZHRXSA-N 596.688 3.868 0 50 KHAA COc1cc2nc(CSCCNC(=O)[C@H]3Cc4cc(NC(C)=O)ccc4N4C[C@H]5C[C@H](c6cccc(=O)n6C5)[C@H]34)nc(O)c2cc1OC 2084292178 UEOUIQFRIDCZPY-RQVGGTSTSA-N 670.792 3.687 0 50 KHAA O=C(Nc1cncc2ccccc12)[C@]1(CNCc2cnn([C@H]3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21 2325820519 XUPGSFXHGWNLQS-DWACAAAGSA-N 566.083 3.893 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)Cc3coc4cc(C)cc(C)c34)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356161911 PEUSPPZHWZUBQO-FIBWVYCGSA-N 613.667 3.706 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 1205440 VUHXNDYZAKXLMS-BFHGZXLWSA-N 549.468 3.640 0 50 KHAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)[C@@H](C)C1 222114724 CEDRPBBAOWWZTP-HNNXBMFYSA-N 537.487 3.875 0 50 KHAA COc1cc(NC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471455 SVOZNBJZFYYXLJ-MRXNPFEDSA-N 513.499 3.578 0 50 KHAA Cc1cc(C)n(CCC(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c(=O)n1 952857716 VZSHOJLBKZEHIN-UHFFFAOYSA-N 514.626 3.566 0 50 KHAA Cc1nc2ccc(C(=O)N[C@H]3C[C@H]4C(=O)N[C@@H](Cc5ccccc5)c5nc(co5)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c5nc(co5)C(=O)N4C3)cc2nc1C 1857706497 VYUWJYMCZDOJOO-GPIMYJPBSA-N 761.840 3.671 0 50 KHAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 2050024732 CNXUZDQBDKTASE-IBGZPJMESA-N 505.662 3.534 0 50 KHAA Cc1nc2cc(-n3cc(C[C@H]4CCCN4C(=O)[C@@H](NC(=O)COc4ccccc4)C(C)C)nn3)ccc2s1 2325851431 ZOMBCSTXWWUQTR-ZBLYBZFDSA-N 532.670 3.939 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(C)cc2)cc1Br 2857335 FAXZRROLUZCEIV-UHFFFAOYSA-N 513.454 3.893 0 50 KHAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 59596610 YKWIOVOLBUYOAC-DEOSSOPVSA-N 572.131 3.657 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 101017966 JXSQBYVACLNGLD-VVOOWDFBSA-N 603.491 3.595 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C[C@@H]2CCC(=O)N2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817824 SOGSTUNUJBTYRO-SDHOMARFSA-N 693.896 3.928 0 50 KHAA COc1ccccc1-c1noc(CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)n1 1776111691 LNZADLGNHTYFKL-UHFFFAOYSA-N 544.608 3.953 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2cccc(O)c2)CCNC(=O)COc2ccc(cc2OC)C1 1857690403 AWFLMYKEYRMHRG-XIFFEERXSA-N 597.753 3.836 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)c1ccc(N3CCCCC3)cc1)CCCCNC2=O 1857690614 HEQDKQVLSUAEKP-ZTIVLMPMSA-N 800.954 3.775 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)/C=C/c2ccccc2)CC1=O 2356133964 PPTYOCFPJLZKOR-LFHMGQAQSA-N 558.723 3.661 0 50 KHAA CCOC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)CC1 11785711 DPLGJRUYIHPKLS-LJQANCHMSA-N 509.628 3.562 0 50 KHAA COc1ccccc1C(=O)OC[C@@H]1O[C@@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC 101136924 JLVRZJNKSOOYJV-YRIIQKNPSA-N 566.559 3.692 0 50 KHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](C)O 150662354 SVAISIFUGORCSO-AGYDZKFASA-N 667.759 3.869 0 50 KHAA CC(=O)CCC(=O)O[C@@H]1C[C@H](n2cnc3c2N=CN[C@@H]3NC(=O)c2ccccc2)O[C@H]1O[P@](=O)(O)Oc1ccc(Cl)cc1 245254624 BFXPUCOJJXHAIP-LGIRTZQISA-N 631.966 3.950 0 50 KHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@H]2C=Cc3cc(Br)ccc3N12 245256549 RAHSECQGGUPZRL-VTSJOCERSA-N 507.384 3.696 0 50 KHAA O=C1NCCN(C(=O)Cc2c[nH]c3ccccc23)CCCOc2cccc(c2)[C@H]2CN(C(=O)COc3ccccc3)C[C@H]12 1875240514 WCEVVIKRVVQAHZ-IHLOFXLRSA-N 580.685 3.759 0 50 KHAA COc1cncc(-c2cn([C@H](CCC(N)=O)C(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)nn2)c1 2325842914 MVMIUAAMWWUCFC-UZTOHYMASA-N 538.612 3.714 0 50 KHAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCCC5=O)c4)CC[C@@H]32)cc1OC 12197968 OSHLBJBUKMVOLD-VWNXMTODSA-N 505.615 3.526 0 50 KHAA COC(=O)c1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3ccccc3F)C4=O)CC2)cc1 14986606 GCBDLJUAJODCAD-UHFFFAOYSA-N 501.558 3.773 0 50 KHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 15919267 LPRRIDOSKVWVPY-UHFFFAOYSA-N 506.584 3.570 0 50 KHAA COc1ccccc1-c1ccc(C(=O)NCC2(N3CCOCC3)CCCC2)c(N2C[C@H](C)O[C@H](C)C2)n1 20863100 KZBMPEKVHNCBBH-SZPZYZBQSA-N 508.663 3.746 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OCCN3CCCC3=O)cc2)C[C@H]1C 888088803 ROYZEVDAOUZXPT-QJFPOFKISA-N 691.137 3.840 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CCc2c(C)noc2C)CCNC(=O)COc2ccc(cc2OC)C1 1857699304 LUVBAPJCLMCJAW-UUWRZZSWSA-N 642.794 3.695 0 50 KHAA Cc1noc(C)c1C(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)c3cc4ccccc4cn3)CCCNC(=O)[C@H]2C1 1875242169 LEZRIZHMXNKCPB-SXOMAYOGSA-N 567.646 3.737 0 50 KHAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)N3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)c(C)c1C 2325834465 LIHILLBZNPIOCR-LOYHVIPDSA-N 616.784 3.836 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2188931 KETQTWRPOGEMQL-RISWYLRJSA-N 574.611 3.774 0 50 KHAA Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 9210318 BRWDXTRRPQOMEC-UHFFFAOYSA-N 511.611 3.917 0 50 KHAA COc1ccc(OC)c2nc(N3CCN(C(C)=O)CC3)c(CN(C[C@H]3CCCO3)C(=O)c3cccs3)cc12 12213141 ZAMDYXLEVRGCNP-OAQYLSRUSA-N 538.670 3.803 0 50 KHAA O=C(OC[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1 150662388 IMRLNFKFNFLWQF-SKXFTCKDSA-N 812.748 3.973 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(F)c(Cl)c1 229606627 IIPXIDATKIXOBE-SUWCGCSTSA-N 504.743 3.673 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C)C(=O)O 253412900 SKLQNUFSHDVXOT-WSZNKNOJSA-N 597.709 3.915 0 50 KHAA biogenic CCc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(Cl)cc3)(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C2=O)cc1 263586645 WKUKGVKEJAITGE-LWPQGVMLSA-N 559.066 3.995 0 50 KHAA biogenic COCCCN1CC(=O)N[C@H]2CN(C(=O)CCc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952864210 MGDZYALXKXOERA-XZWHSSHBSA-N 602.732 3.970 0 50 KHAA CCOC(=O)/C(=C/C(=O)OC)[C@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 1501071720 YWKLYRGGENOIQH-QFHGNIQSSA-N 542.581 3.620 0 50 KHAA COc1ccccc1N1CCN([C@H]2CCN(Cc3cccnc3)C[C@H]2CCC(=O)NC2CCCC2)CC1 1565529537 KBXYUPDSTSLKQB-VPUSJEBWSA-N 505.707 3.942 0 50 KHAA CCCn1ncc(C(=O)N2CCCC(=O)NC[C@@](CCC(C)C)(C(=O)OCC)Cc3ccc(c(OC)c3)OCC(=O)NCC2)c1C 1775978645 BBFBSIPYHXJYIQ-UMSFTDKQSA-N 641.810 3.686 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1cccc(N3CCCC3=O)c1)CCNC2=O 1857724391 BBJWTMUEKODCTE-MGBGTMOVSA-N 679.778 3.859 0 50 KHAA CC[C@@H](Nc1ccc(S(=O)(=O)NC[C@@H]2CCCC3(CCC3)O2)cn1)c1ccccc1OCC(=O)NC 1875350353 JHDABFVICNYLNX-SIKLNZKXSA-N 516.664 3.540 0 50 KHAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1N[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 1875353210 XXRGAUHYVVRFJK-FQEVSTJZSA-N 576.679 3.594 0 50 KHAA COc1ccc(O)cc1C(=O)N([C@H](C)COc1cccc(C)c1)[C@@H](C(=O)NCC(C)C)c1cnc(N(C)C)nc1 2325823494 VDKFGQGKQKKLBX-JIPXPUAJSA-N 549.672 3.988 0 50 KHAA O=C1CN(C(=O)c2ccc(F)cc2Cl)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2N1 2356160232 JGIPJOUGCIZIGH-VPUSJEBWSA-N 565.045 3.842 0 50 KHAA CC(=O)OCCN1C(=O)c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(CCOC(C)=O)C5=O)c3)cc2C1=O 873025 NVNDYVGPZWTFGU-UHFFFAOYSA-N 572.526 3.589 0 50 KHAA CCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)cc1 1429020 ASEPWYLKHNUTRZ-UHFFFAOYSA-N 531.560 3.794 0 50 KHAA CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 2867091 PFGZCDUNMGOHRH-UHFFFAOYSA-N 506.401 3.903 0 50 KHAA CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1 12135933 UUJAWRCYODDTHS-UHFFFAOYSA-N 531.682 3.746 0 50 KHAA N[C@@H](COP(=O)(O)O)[C@H](O)/C=C/CCCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 77271449 JHROEHVYJZWKKP-RPRIXWAOSA-N 620.794 3.863 0 50 KHAA in-vitro COc1cccc(CO[C@@H]2CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC(=O)N(CCc3ccccc3)C2)c1 102405242 HVFZJSJAUNSXOI-SSEXGKCCSA-N 554.691 3.965 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(c5ncccn5)C[C@H]43)C2=O)cc1 248323296 XPJLYJVASCWDDZ-CUBQBAPOSA-N 531.016 3.967 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccccn2)CCNC(=O)COc2ccc(cc2OC)C1 1857699093 HNYFZOBMJAXQJS-YTTGMZPUSA-N 582.742 3.526 0 50 KHAA Cc1cc(C)n(CCC(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)n1 1857706592 MQYRDFPBJWPXAF-SQUJSISRSA-N 753.949 3.682 0 50 KHAA O=C1CN(Cc2ccccc2C(=O)O)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)CCc1cccc(F)c1)C[C@@H]32 1857725901 SDQDVZXZLRGVDJ-IPZQJPLYSA-N 601.675 3.862 0 50 KHAA CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O 1111579 ZBAOLUOIKMPKKF-UHFFFAOYSA-N 538.445 3.898 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992340 XVLIOFNNYQUJHB-HZHYMEEXSA-N 514.603 3.969 0 50 KHAA CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N 3952532 WURGZWOTGMLDJP-ZCYANPAGSA-N 528.697 3.709 0 50 KHAA investigational COc1cc2c(cc1OC)CN(C(=O)[C@H](CCSC)Nc1ccc3c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)[C@H](C(N)=O)C2 263586045 PECAVQSFOYERFI-ZXRKZBAXSA-N 734.872 3.853 0 50 KHAA biogenic COc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)OCO3)CCCCN(C(=O)[C@@H]1CCOC1)CCCn1ccnc1-2 2100534089 TTYAVRMPMPSAKY-RUZDIDTESA-N 590.677 3.858 0 50 KHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@H](CC)C2 650600 PFWPUTMDCSMGLO-JTQLQIEISA-N 546.456 3.905 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccc(OC)c1OC 666715 ATCVGQYROWSIDX-RTWFUWSXSA-N 516.575 3.546 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccc(F)cc2)cc1OC 59595764 UOKJDYZAOAGXEO-UHFFFAOYSA-N 591.683 3.852 0 50 KHAA COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccc(O)cc1 226170019 HRSWADFWTNGBOC-AQWTWLKTSA-N 518.566 3.727 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3scc4c3OCCO4)CC[C@@H]1OCc1cccc(c1)O2 952863024 ANEGKZKLTSYWBK-DQEYMECFSA-N 607.685 3.760 0 50 KHAA Cc1cnc(CN2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cn1 1775977799 JSXIHOBWRMLEDJ-HOFKKMOUSA-N 632.816 3.861 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCc1c(C)nc(O)nc1C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704551 XAOGYSUTWFAALX-UHFFFAOYSA-N 571.678 3.782 0 50 KHAA O=C(NCc1nc(O)c2c(n1)CCOC2)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302386 NXZYRFUCCIKHTF-XMMPIXPASA-N 506.434 3.759 0 50 KHAA O=C(N=c1ccn(-c2ccc(Br)cc2)[nH]1)NCc1cnn(-c2cccc(Br)c2)n1 1875352639 OAEVGCRFALELGQ-UHFFFAOYSA-N 517.185 3.722 0 50 KHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)c1C 941895 RYIYZBJCEQYNPO-OAQYLSRUSA-N 510.572 3.742 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023363 CKRMEAQSAWWREQ-JWQCQUIFSA-N 522.623 3.821 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(COC)n1 888090549 HXIRFBWQLBDSHJ-PQXCKQOFSA-N 608.696 3.593 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)C3CCCC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952862816 DSYOIYUHALOQLW-SVBPBHIXSA-N 519.642 3.676 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616122613 GZUFAMUDESJKGC-IZLXSDGUSA-N 574.678 3.651 0 50 KHAA O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(c2ccccc2F)CC1 1127272 PUYPTCZEOUHKDP-UHFFFAOYSA-N 500.423 3.882 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 3001840 USKUZQBJQFORBZ-XQJRBFNUSA-N 575.506 3.997 0 50 KHAA COc1ccc2cc([C@@H]3C4=C(O)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@H](C)CC4=Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1 888089659 VNORDVIDXNEKET-PRCLWGOTSA-N 675.094 3.699 0 50 KHAA O=C1COc2cc(cc(C(=O)N3CCc4ccccc4C3)c2)C(=O)N[C@H]2CN(C(=O)c3cccs3)C[C@@H]2Oc2ccc(cc2)CN1 1772705016 JRBRCQSLPKYCTG-KYJUHHDHSA-N 636.730 3.657 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775978443 NXHSLFPFCGXUTD-PMERELPUSA-N 620.682 3.675 0 50 KHAA Cc1ccc(CNS(=O)(=O)c2cnc(NC[C@@H]3CN4CCC[C@H]4CO3)c(Cl)c2)c2ccccc12 1875350258 GPCNMVGWSBZIGK-VQTJNVASSA-N 501.052 3.950 0 50 KHAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 836987 MCDCWLCOKNAASC-GOSISDBHSA-N 520.822 3.903 0 50 KHAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1O[C@H]1CCOC1 11913303 SHPWLIHAIYTTPN-SANMLTNESA-N 503.599 3.937 0 50 KHAA COc1cc([C@@H]2C3=C(COC3=O)N(c3ccccc3)[C@]3(Nc4ccccc4)COC(=O)[C@@H]23)cc2c1OCO2 169680272 XYGODGIBYGKECA-FLFAWLEMSA-N 512.518 3.820 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3c(C)noc3C)CC[C@H]1OCc1cccc(c1)O2 952863073 FFKJYKXFIWNGIO-URLMMPGGSA-N 590.677 3.803 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@@H]1COc3ccccc3O1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857703392 KIZVGOIVRBJNIP-PMERELPUSA-N 555.631 3.877 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3nnc(-c4ccccc4)o3)cc(c1)-n1ccnc1-2 1857726853 GGLDLPQUZAYAFA-UHFFFAOYSA-N 550.575 3.879 0 50 KHAA O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1cc2c(cc1Cl)OCO2 67787866 UGKWEIYCSRXIGR-GGAORHGYSA-N 516.989 3.777 0 50 KHAA C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O 150655319 YHVHQZYJGWGAKN-SUJNADCMSA-N 779.983 3.707 0 50 KHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3ccccc3F)c2=N)cc1 334158302 FOARKXPVIYFCTJ-UHFFFAOYSA-N 503.559 3.659 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)cc2)C[C@H]1C 888088951 ZJOAPWZDBPOHGY-YXUSKKHYSA-N 579.993 3.544 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(OC)o3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952856944 OPZDQIPOOLEBMS-RRPNLBNLSA-N 635.714 3.817 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1oc3cc(C)ccc3c1C)CCCNC(=O)[C@@H](C)NC2=O 1704321713 WVGJRWYMYLQPDB-JOCHJYFZSA-N 572.666 3.699 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)CCc3cccnc3)CCCNC2=O)N(C(=O)Cc2ccc(F)cc2Cl)C1 1704321778 ZOQGMLXQDDAOET-JDXGNMNLSA-N 694.204 3.965 0 50 KHAA Cc1nc(C)c(C(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)CCC2)CN(C(=O)CCc2cccnc2)C[C@@H]43)s1 1875241787 HHFZNLOKDGIIAZ-OOOSNSGVSA-N 617.772 3.914 0 50 KHAA C[C@@H]1NC(=O)CN(Cc2ccccc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356134153 AWZNIXIYKZLVRQ-QHCPKHFHSA-N 538.652 3.837 0 50 KHAA COc1nc2ccccc2nc1CCC(=O)N1CCCCN(S(=O)(=O)N(C)C)CCOc2cccc(c2)-c2nccn2CCC1 2356136009 CPBALBQYEFISLK-UHFFFAOYSA-N 635.791 3.634 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6227190 WKQPGPQTHNIMHR-WWFXOLRUSA-N 544.629 3.977 0 50 KHAA Cc1cc(C)n(CCC(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C[C@@H]2CCCO2)n1 20997618 JIJAAVDVVDGDJD-VWLOTQADSA-N 509.626 3.746 0 50 KHAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cncs3)c(N3CCC[C@@H](O)C3)nc2c1 39515431 RMNIRSLEISKVDG-JOCHJYFZSA-N 507.660 3.616 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 67911424 CPCRJSQNWHCGOP-STOIETHLSA-N 705.839 3.593 0 50 KHAA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 100703066 RSFXNDGBQIKNHZ-OBXYEHHASA-N 547.452 3.548 0 50 KHAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1cc(Br)ccc1N1CCN(CCO)C[C@H]12 248050234 WYIVSGKTNNUPOE-GMAHTHKFSA-N 503.828 3.551 0 50 KHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3csc(-c4cnn(-c5ccccc5)n4)n3)cc2)C1 1875351955 OCZUFRYJEVZWGZ-RTBURBONSA-N 580.692 3.853 0 50 KHAA COc1ccccc1N1CCN(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)CC1 16248048 MEQMTDMRAPOZGE-UHFFFAOYSA-N 506.839 3.770 0 50 KHAA O=C([C@@H]1COc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 19731594 UOAAOVFYCZPOLT-NDEPHWFRSA-N 514.626 3.614 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 100817947 KPYZBESVAWHKJC-VSGBNLITSA-N 591.661 3.984 0 50 KHAA COc1ccccc1[C@@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1 221809119 ZZWWXIBKLBMSCS-HXUWFJFHSA-N 569.636 3.953 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CC1 252535921 HEZOOPPGOJHITB-DRWOTAJISA-N 537.657 3.968 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cc(O)nc4ccccc34)C[C@@H]1NC(=O)CN(C)C2 952864115 LKBYYGHABSUAJO-WNJJXGMVSA-N 568.630 3.713 0 50 KHAA COc1cc(CC(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)cc(OC)c1OC 1616117938 JOMFBEJNMRYYMO-SXOMAYOGSA-N 617.699 3.744 0 50 KHAA CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12 1776010701 PIBARDGJJAGJAJ-NQIIRXRSSA-N 580.418 3.740 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ncc(F)cc4F)C3)[C@@H]2CCCC(=O)N1 1857739824 URFHHVPENVZXKP-XKFLDVJKSA-N 504.622 3.780 0 50 KHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1S(=O)(=O)c1ccc(-c2ccccc2)cc1 1875241393 CKNIYKKKHJRRAI-LOSJGSFVSA-N 533.650 3.512 0 50 KHAA O=C1c2ccccc2C(=O)N1CCCCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(F)cc1F 2820926 LHPZMDQYEJQJFL-UHFFFAOYSA-N 583.613 3.709 0 50 KHAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2ccc(N4CCNC4=O)cc2)C3)cc1OC 11813574 RQJMLHRHDMRJQA-UHFFFAOYSA-N 517.582 3.873 0 50 KHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3n2)cc1OC 33358360 SRMLUZWJGHBUCB-UHFFFAOYSA-N 527.931 3.538 0 50 KHAA CC(C)N1Cc2cc(S(C)(=O)=O)ccc2N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)S1(=O)=O 67961274 QUSLYAPLTMMCFE-UHFFFAOYSA-N 546.690 3.775 0 50 KHAA in-vitro CC(=O)Nc1cccc(Nc2c(C)c(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2ccc(I)cc2F)c1 97972383 VUCVSBZRQBGJPT-UHFFFAOYSA-N 615.403 3.940 0 50 KHAA CCc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)o1 1615708694 KVRKKYSDHDNJGS-FTJBHMTQSA-N 560.651 3.658 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1c[nH]nc1-c1cccc(F)c1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775981692 MXYGKZLZEPWKTJ-NDEPHWFRSA-N 618.666 3.870 0 50 KHAA CC[C@H]1CNC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N(c2cccc(C(F)(F)F)c2)CC=CCC[C@@H](N)C(=O)N1 2325888486 XYSRYOGSDCKKRR-GHTZIAJQSA-N 573.037 3.856 0 50 KHAA O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccnc1Nc1ccccc1F 2332237278 WDMPUZRXHYYSKY-UHFFFAOYSA-N 548.596 3.807 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)NCc2ccccc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356138680 PFZYAEKFLHIFTB-QHCPKHFHSA-N 581.677 3.547 0 50 KHAA Cc1ccc(N(Cc2ccc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)cc2)S(C)(=O)=O)cc1C 1141790 NWDOZDZDAYMDPD-UHFFFAOYSA-N 515.657 3.918 0 50 KHAA CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 12413681 AZYINLWWYGYKCB-UHFFFAOYSA-N 504.498 3.629 0 50 KHAA COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1I 16425558 VZBVLZMHRPKLOJ-UHFFFAOYSA-N 512.325 3.624 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19898291 BSJQWSCBLGKGEA-FTJBHMTQSA-N 515.566 3.612 0 50 KHAA CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)OC 27645380 PVGJCQKBOXAJIF-FGSIDSNESA-N 510.697 3.516 0 50 KHAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)C[C@@]3(O)C(=O)Nc4cc(Br)ccc43)cc2)cc1 170619974 SQVNLMCRJZXUJL-QHCPKHFHSA-N 515.385 3.971 0 50 KHAA CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@@]12C 242547642 KPDOJFFZKAUIOE-JQVAILCGSA-N 514.571 3.690 0 50 KHAA endogenous,in-man O=C(c1ccc2c(c1)OCO2)N1CCCCN(C(=O)[C@H]2CCc3ncnn3C2)CCCn2ccnc2-c2cccc(c2)OCC1 2356137067 QJWHZRLPJFWQTK-SANMLTNESA-N 611.703 3.667 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br 19758470 KBRMQAVCWVDHGL-UHFFFAOYSA-N 518.359 3.691 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 207646568 PSSMFCODGOWOEB-RYCDKEGDSA-N 733.723 3.683 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090424 XVTPDPUKVFNJHD-IVEGNSNUSA-N 594.020 3.847 0 50 KHAA CCN1CCN(C(=O)c2ncc(F)cc2F)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875241635 DCIXVHRJTNWQJU-HXUWFJFHSA-N 626.705 3.634 0 50 KHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)c3ccc(OC)c(OC)c3OC)CC2=O)cc1 101785676 ZEGOLOOXIVYOKV-QHCPKHFHSA-N 552.599 3.930 0 50 KHAA CCOC(=O)N1CCN(C(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1 150653233 HSUGBSPPJWDPMK-AHWVRZQESA-N 656.802 3.697 0 50 KHAA biogenic Cc1cnn(CCC(=O)N2CC(=O)N[C@@H](CC(C)C)c3nc(cs3)C(=O)N[C@@H](Cc3ccccc3)c3nc(C)nn3CC(=O)N[C@@H](C(C)C)C2)c1 1704323479 XHYSCAGUXPDLFO-YTCPBCGMSA-N 716.913 3.538 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 9226867 UGKGRMLKDPEGDH-UHFFFAOYSA-N 515.657 3.790 0 50 KHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCc5ccc(Cl)cc5)C4)c3C2=O)cnn1C 12097761 XNUXINYAFIUEPY-LJQANCHMSA-N 506.006 3.711 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cnn(C)c3)cnc2n1CCCc1ccccc1 14746290 OITINAVFNIOTSM-OAQYLSRUSA-N 516.602 3.776 0 50 KHAA CC[C@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H](C(C)C)C(=O)N1C 248199745 UQCSETXJXJTMKO-PGLSYKPZSA-N 653.858 3.543 0 50 KHAA biogenic Cc1ncc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cn1 1772817515 NXRUNMBQEDPKOS-NVQXNPDNSA-N 646.799 3.501 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1212239 PRJFWJDJTYZWHK-QWSHFYNQSA-N 507.793 3.807 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1 150386896 HIBLMEKDRQGKOF-ZAQUEYBZSA-N 821.031 3.503 0 50 KHAA CC1(C)[C@]2(C(=O)NCCN(CCNC(=O)[C@@]34CC[C@@](C)(C(=O)C3)C4(C)C)CCNC(=O)[C@]34CC[C@](C)(C(=O)C3)C4(C)C)CC[C@@]1(C)C(=O)C2 226442055 SEJRDGJLSUYKMR-NUVCBEFGSA-N 680.931 3.994 0 50 KHAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 247923877 PLLFGMUIEJUCAR-CWTOASCOSA-N 524.529 3.831 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 252538748 NGNJDHFKWCNQAJ-UKILVPOCSA-N 646.770 3.756 0 50 KHAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1cnc[nH]1 888088602 IAZNHZRVNAIBCU-AHWVRZQESA-N 591.709 3.916 0 50 KHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)OCO4)cc1 1857526480 JAPQKIURSWGHJE-CTNGQTDRSA-N 569.614 3.694 0 50 KHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCc2c3c(c(O)c5c2OCO5)C(=O)N(C)CC3)OCO4)cc1 1857526825 ZXUKQMCCJZMZEF-UHFFFAOYSA-N 558.543 3.758 0 50 KHAA Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 1875254492 SGCNIOOKMFMWIU-PSWAGMNNSA-N 520.674 3.868 0 50 KHAA CC(C)(C)OC(=O)[C@]1(Cc2cn(C3CCC(C(=O)Nc4ccc5oc(O)nc5c4)CC3)nn2)CCCO1 2325851044 NOEDAUMTNNOPTR-MKTSZQRWSA-N 511.579 3.928 0 50 KHAA COc1ccc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 39357921 BLDCAMMRNHFZKG-SFTDATJTSA-N 535.641 3.790 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC 59620577 BRWCWEBEFGECBT-UHFFFAOYSA-N 574.055 3.664 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC 59758381 RDEYELSQNYNHFG-UHFFFAOYSA-N 573.693 3.712 0 50 KHAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12 257373297 UVFAEQZFLBGVRM-NRPAOZQWSA-N 763.889 3.540 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)/C=C/c2ccccc2)CCNC(=O)COc2cc(ccc2OC)C1 1775981431 TWNYPANHCBAJJT-FNHJWNSXSA-N 605.732 3.534 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(NC(=O)OC)cc(C(F)(F)F)c2)s1 1875340225 QSCOGDGPBKHJKI-UHFFFAOYSA-N 507.556 3.948 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(S(=O)(=O)c1cc(Cl)ccc1Cl)CCCNC2=O 2356138108 FBLWBQIROIPXCG-SANMLTNESA-N 653.589 3.619 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090427 XVTPDPUKVFNJHD-ZQQKKWTNSA-N 594.020 3.847 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)CCc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952858548 CEPWRTGNQJGKPK-IOWSJCHKSA-N 644.769 3.929 0 50 KHAA Cc1noc(C)c1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1 952863202 SXJMEGWIPGQNDO-URLMMPGGSA-N 574.678 3.723 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(CCC(C)(C)O)cc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772714327 LQZHQWYVRKEMTB-QYKOWSPFSA-N 747.938 3.740 0 50 KHAA Cc1ocnc1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817298 BTTWQVKRAUQVJU-RDPSFJRHSA-N 635.772 3.699 0 50 KHAA CCc1c(C)cc(C(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)c(=O)n1C 1857724657 LYEJVSGBQPFFOE-XJFCNFDWSA-N 527.621 3.729 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cccc4nccnc34)C[C@@H]21 1875240914 IZKAJVAIWRSMAS-RBBKRZOGSA-N 510.550 3.807 0 50 KHAA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 9601168 SGBYAELFNOOCSU-UHFFFAOYSA-N 511.604 3.784 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 13775353 LXFMOUCNYFXHOI-QQYUXEJHSA-N 515.635 3.622 0 50 KHAA CCOC(=O)c1cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)ccc1Cl 59587376 RFKHDPXAIWTUQW-UHFFFAOYSA-N 522.414 3.959 0 50 KHAA CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](N)Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1 161585625 BIIQEMGIHKZLOH-RPWUZVMVSA-N 712.484 3.711 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C)o2)C[C@H]1C 888089778 HHSNUDQAMWGQQM-ZVAKJRDMSA-N 567.982 3.740 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccsc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704322113 HEUOYBSCAKAASL-VCITYQBUSA-N 675.852 3.686 0 50 KHAA CCN1CCN(C(=O)c2c(C)nn3c(C)cc(C)nc23)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725057 UKNQFLLZXYHEBI-RUZDIDTESA-N 672.831 3.929 0 50 KHAA COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3ccc(OC(F)F)cc3)CC[C@H]1O2 2356161657 DHROTUOYIHTFPM-LOSJGSFVSA-N 595.599 3.706 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1118106 NUMURZJLPUQIOH-UHFFFAOYSA-N 545.683 3.868 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1219435 PPTPPSYPEVNVBA-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA O=c1c2cc(I)cc(I)c2ncn1Cc1ccccc1F 19800288 LNYAKZNABVBGAE-UHFFFAOYSA-N 506.056 3.793 0 50 KHAA COC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 19891886 QCZQCQCZWMZCBE-RPWUZVMVSA-N 527.618 3.692 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(Cc2cccc(C)n2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704313057 LIKUAXKOMWXGJL-MUVBGPTCSA-N 670.855 3.688 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817568 DSNNXLWSPMRLGZ-ZEQRLZLVSA-N 653.875 3.998 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccnc2)CCCNC(=O)c2csc1n2 1772818389 RSEVHSPACNZPDR-NVQXNPDNSA-N 631.784 3.798 0 50 KHAA COc1ccc(CN2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4ccc5nc[nH]c5c4)CCCNC(=O)[C@H]3C2)cc1OC 1875240070 HHOUWYZEOQQYCB-SXOMAYOGSA-N 583.689 3.837 0 50 KHAA COc1ccc(CN(C(=O)c2cn(C)c(O)n2)[C@H](C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnc(C)cc2OC)cc1NC(C)=O 2325851705 GTRLOWOMPGRWMD-IADCTJSHSA-N 679.775 3.704 0 50 KHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1 872946 WOLRTYKJTDWYGN-FQEVSTJZSA-N 542.876 3.906 0 50 KHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)n1 1870155 RSBXSAAEYIRUHU-UHFFFAOYSA-N 567.434 3.626 0 50 KHAA CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)c2ccccc2S3(=O)=O)CC1 8597944 BSGCLGKLOVPUGV-UHFFFAOYSA-N 507.587 3.597 0 50 KHAA O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 19892189 LFCUISJZCHFOJR-IZZNHLLZSA-N 502.567 3.964 0 50 KHAA COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1 84618892 YTEVTHHGQMUPHC-UHFFFAOYSA-N 549.074 3.996 0 50 KHAA in-vitro COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C 226902479 WWHDJJDKTKLCPB-JIMJEQGWSA-N 542.523 3.838 0 50 KHAA CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCN(C(=O)c2ccc(CSc3ccccc3)o2)CCCNC1=O 1704323043 OGZHFGOWHHIBQT-VUGUGDOLSA-N 675.852 3.687 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)c1cc(-c3ccccc3)on1)CCNC2=O 1857724408 CCXYYWSOSUHLFI-JOCHJYFZSA-N 635.681 3.751 0 50 KHAA COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccc(Cl)cc2)cc1 1804753 DKDGWPYUBGYOKW-UHFFFAOYSA-N 530.031 3.975 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccccc1OC 6226427 VJDLXSFJVKGNHW-IMEWXKHHSA-N 543.439 3.578 0 50 KHAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CC(=O)OC)cc1 15799230 OYGZNSAVDWZOHQ-LJQANCHMSA-N 523.533 3.998 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCN3Cc4ccccc4C3=O)CC[C@@H]1OCc1cccc(c1)O2 1616117851 HPTIZRWODCFFOA-JSOSNVBQSA-N 626.710 3.612 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1cc[nH]c1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704324318 NJKJHWPTZKOTCF-GMQQYTKMSA-N 673.844 3.585 0 50 KHAA Cn1cnc2cc(C(=O)N3CCCC(=O)N4CCCC[C@H]4CCc4cccc(c4)OCC3)ccc2c1=O 1857706999 VQENSIYBGALLKE-QHCPKHFHSA-N 502.615 3.562 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(Cl)cc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857709333 RLUDZAKXMCLXAC-WLTLZYEPSA-N 716.195 3.765 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2075629 GHFDAGCJKVLYDL-LYFUXTGPSA-N 549.432 3.828 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8837224 MPVNZYCZEUIMSE-ZDGAQAAHSA-N 506.624 3.939 0 50 KHAA CCOC(=O)C1CCN(C(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(Cl)cc2)CC1 16293426 MPFDYRZDORKXKD-UHFFFAOYSA-N 509.024 3.736 0 50 KHAA COc1cc2c(cc1OC)[C@]13CCN4CC5=C(C6=C7CN8CC[C@]9%10c%11cc(OC)c(OC)cc%11N%11C(=O)C[C@H](O6)[C@H]([C@H]7C[C@@H]89)[C@@H]%11%10)O[C@@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 247923973 DDRMQYJDYAFROU-YUPVYXKQSA-N 758.872 3.888 0 50 KHAA CCOC(=O)/C(=C/C(=O)OC)[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 1501071713 YWKLYRGGENOIQH-HMTMYYNQSA-N 542.581 3.620 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1onc3ncccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857688819 FXQHFMWVXSFXPR-OUUVOGBVSA-N 749.873 3.628 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3conc3-c3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857709200 KQICWQHWPKWQNJ-NKPXBTBWSA-N 748.797 3.766 0 50 KHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)c3cc4ncccn4n3)c1)CC2 14987388 CHKSNCKEQVDPMA-LJQANCHMSA-N 501.587 3.502 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838231 YVIFCVZWCUUTAM-KEPJHFNWSA-N 584.650 3.921 0 50 KHAA COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585336 HODVUYVVHMVLLV-NRFANRHFSA-N 539.581 3.633 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3c(C)nn(C)c3C)CC[C@H]1OCc1cccc(c1)O2 952862112 LJSGUFKXDGUTPW-XZWHSSHBSA-N 603.720 3.549 0 50 KHAA COCCN1CC[C@H](C(=O)N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC3=O)C1 1857673776 XOYPRXVZHNECHL-NDEPHWFRSA-N 702.805 3.643 0 50 KHAA CCCn1cc(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)/C=C/c4ccccc4)C[C@@H]3c3cccc(c3)OCC2)c(C)n1 1875242395 QHQJSOXITCEDFV-HAEZBAOHSA-N 569.706 3.898 0 50 KHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)c1 2954857 IQEPVNGEHQVDAZ-GJISQHIDSA-N 514.607 3.542 0 50 KHAA O=c1ccn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c(=S)[nH]1 230288822 DPTFURUZUAETMI-VNSJUHMKSA-N 502.592 3.534 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)C[C@@H]1NC(=O)CN(C)C2 952862420 MRMWVGWFDLNIIT-NYDCQLBNSA-N 630.717 3.837 0 50 KHAA O=C1NCCCN(C(=O)Cn2ncc3ccccc32)CCOc2cccc(c2)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]12 1875240976 MDSLFVHSIDHIMQ-CKZNVODNSA-N 577.685 3.719 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2cc(-c3ccccc3)on2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940196963 IDIBBUQGGFGGJA-AREMUKBSSA-N 584.677 3.777 0 50 KHAA O=C1C[C@H]2CCCCN2CCCCN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)CCCN1 2100533684 DYVBKCJOIKOQJX-XMMPIXPASA-N 511.688 3.647 0 50 KHAA CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CCC(Cc5ccccc5)CC4)nc(C)n3n2)cc1 9727770 YVJPUTOYKFFBKT-UHFFFAOYSA-N 526.685 3.890 0 50 KHAA COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@H]12 16294378 FDVAJUIZJBFVQA-XPWALMASSA-N 510.924 3.808 0 50 KHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221574503 KDZNBNNSMQHVIF-MUCKBHKGSA-N 504.970 3.953 0 50 KHAA COc1ccc(-n2nc(C(=O)N3CCCNC(=O)c4nn(C)c5c4C[C@@H](CC5)N(C)C(=O)CCC3)cc2-c2ccccc2)cc1 1857723979 GHZZDMRSUFXLSJ-RUZDIDTESA-N 609.731 3.653 0 50 KHAA C[C@H]1C[C@H](n2cc(C3(O)CN(C(=O)c4ccc(CCc5ccccc5)cc4)C3)nn2)c2ccsc2S1(=O)=O 2325852692 OLBPAFPJRKJTFO-CYFREDJKSA-N 548.690 3.624 0 50 KHAA Cc1ccc(C)c(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)c1 2799700 SCWIWWOKMCDNTF-CVDCTZTESA-N 572.690 3.780 0 50 KHAA COCc1nnc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)s1 252553157 VGTJRMVBXLXYLE-JOCHJYFZSA-N 625.748 4.472 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](CCSC)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 824905709 NTWHPZCCWSJXCJ-KJWPAHLWSA-N 617.724 3.958 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@H](CC(=O)NCCN3CCOCC3)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088631 JOPFUTCNKWBLQX-FIBWVYCGSA-N 658.796 3.897 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)Cc3cccs3)C[C@H]2C(=O)N1 1704322021 CBZVYPGZHIKXQF-YTMGIYEPSA-N 591.778 3.546 0 50 KHAA COc1ccc(S(=O)(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1OC 1857703045 GDZUKZFIGZVSAZ-QFIPXVFZSA-N 516.660 3.881 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@@H](C)n1c(CC(C)C)nc3ccccc31)CCCC(=O)NCCO2 1857713672 CARWVWNKTIQQCC-JOCHJYFZSA-N 533.673 3.652 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)c2ccc(F)cc2F)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857741126 DJFVHHUEMHXVRX-AZGAKELHSA-N 634.640 3.571 0 50 KHAA Cc1nc(-c2cccc(C(=O)N3CCCNC(=O)c4nn(C)c5c4C[C@@H](CC5)N(CCC(C)C)C(=O)CCC3)c2)no1 1875241852 FZTROAMUJCCDIN-XMMPIXPASA-N 575.714 3.567 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2nn(Cc3ccccc3)c3ncccc23)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533315 KBHZKSBZWFJZIY-SSEXGKCCSA-N 648.768 3.915 0 50 KHAA Cc1nc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(C(=O)Cc4c[nH]c5ccccc45)CC(=O)N[C@H]3C2)cs1 2356163364 ZJCQJTQBYNRMBK-VPUSJEBWSA-N 571.703 3.901 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2913229 OBORMRQPFNPBJF-ZSJKCPIUSA-N 528.586 3.689 0 50 KHAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNS(=O)(=O)c1cccc2nsnc12 102627464 LKWBTLBATRXLTN-UHFFFAOYSA-N 553.710 3.688 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3ccncc3C)CC[C@@H]1OCc1cccc(c1)O2 952861962 JNIWQGZLQKIBEK-NSOVKSMOSA-N 558.635 3.631 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(S(=O)(=O)c2ccc(-c3onc(C)c3C)s2)CCCNC(=O)COc2ccc(cc2)C1 1800411781 OAXCGMXRWGZGSH-XIFFEERXSA-N 704.868 3.634 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 1148313 VFLONKGJITYOBZ-NRFANRHFSA-N 562.442 3.609 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccccc1Cl 2121477 QWPWUGFPQUSOFT-WQLLJXGDSA-N 561.841 3.943 0 50 KHAA CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 4097787 KPDOJFFZKAUIOE-WNGDLQANSA-N 514.571 3.690 0 50 KHAA biogenic,in-vitro COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3sccc3C)C2)nn1 12244736 GKSVTADTPNINIZ-MJGOQNOKSA-N 507.538 3.585 0 50 KHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14753859 RZGVGLUAHWENNC-HKUYNNGSSA-N 519.602 3.969 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3c(OC)ccc4ccccc34)C2)cc1 102335879 DZBWTCVUDPPXIU-WIOYSNFSSA-N 540.707 3.896 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)C3CCCCC3)C[C@@H]1OCc1cccc(c1)O2 952869501 MLXKEQHFVFIHOP-VMPREFPWSA-N 594.709 3.613 0 50 KHAA CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC 1772572850 STPSLAZMEWZDAJ-AREMUKBSSA-N 604.106 3.863 0 50 KHAA C[C@H](c1ccc(F)c(Br)c1)n1cc(C2(O)CN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)C2)nn1 2325831161 AFPQMFGNJWBHQD-GOSISDBHSA-N 603.452 3.891 0 50 KHAA C[C@@H]1NC(=O)CN(Cc2cc3ccccc3n(C)c2=O)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356134492 PGPANSDZWMMBDU-DEOSSOPVSA-N 619.726 3.689 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9847160 RNKMUJWWYCYKOF-UHFFFAOYSA-N 527.599 3.895 0 50 KHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891949 OMGRQXIGGXUGOC-OFVILXPXSA-N 518.566 3.663 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](COc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 101124057 SJAGZVWUFNLCRK-XMHIYREPSA-N 617.003 3.618 0 50 KHAA COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC(C)=O)c(OC)c2)cc(OC)c1OC(C)=O 238753577 FEDJEJQAGQWOHV-LFVIRAHLSA-N 502.516 3.647 0 50 KHAA biogenic CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2cc(Cl)ccc2OCC(=O)O)CC1=O 2356162552 MYHGXUBKAPOZGM-MGBGTMOVSA-N 627.182 3.738 0 50 KHAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 16213875 FMUXBIBXBGSMPH-UHFFFAOYSA-N 500.020 3.893 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 150496357 CAOODUHAMWSFCN-OWXSRONMSA-N 623.481 4.000 0 50 KHAA CC[C@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C 248199747 UQCSETXJXJTMKO-VMYGDBAISA-N 653.858 3.543 0 50 KHAA biogenic Cc1cccc(CN2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)n1 1615708636 VLSBXBQEOYJZRD-SXOMAYOGSA-N 514.626 3.852 0 50 KHAA Cc1cc(C)cc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)c1 2802715 VREZYAOALYAHLB-CVDCTZTESA-N 572.690 3.780 0 50 KHAA CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 4245675 YJQPYGGHQPGBLI-CTDWIVFPSA-N 612.632 3.627 0 50 KHAA biogenic COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1C1CCN(CCc2ccccc2)CC1 14968681 WJSKSTBUEQMBSE-HOFKKMOUSA-N 502.659 3.838 0 50 KHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 59603152 UWJSQVPILBZZHT-UHFFFAOYSA-N 543.667 3.704 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 100838687 HGVBCOUCQHHWPY-ULWNEYHBSA-N 545.661 3.712 0 50 KHAA COc1ccc(CNC(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1 252537670 MAHXDBMKDZEIKY-XMMPIXPASA-N 561.635 3.600 0 50 KHAA CSCc1ccc(C(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)o1 1772714353 MYUDVTVLRQELGF-XCZPVHLTSA-N 591.686 3.642 0 50 KHAA Cc1cc(C)n(CCC(=O)N2CC(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](C)c3nc(co3)C(=O)N[C@H](CC(C)C)C2)n1 2356135686 OSSHLHKSAGCMNX-LGPLSSKUSA-N 674.828 3.912 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1OC 1119452 SNJIRPPAKDAPAO-GOSISDBHSA-N 511.600 3.600 0 50 KHAA COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc(OC)c1OC 2856157 UCLILQPNAHWUCL-UHFFFAOYSA-N 501.586 3.640 0 50 KHAA CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)sc(C)c1C 19799509 UPSYSSVZWWPAKK-UHFFFAOYSA-N 515.661 3.685 0 50 KHAA CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)ccc1OC(C)=O 100840038 RAZKXFGYUQOSSX-CRCYZHLCSA-N 564.660 3.767 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 150400963 LEUVYQNLTXFOMN-GKKFRVOYSA-N 645.788 3.573 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)C[C@]3(O)C(=O)Nc4cc(Br)ccc43)cc2)cc1 170619975 SQVNLMCRJZXUJL-HSZRJFAPSA-N 515.385 3.971 0 50 KHAA CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 218241178 DLTXJYDTAMDTLN-JWQCQUIFSA-N 533.691 3.789 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)CCc3ccncc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952864052 HVIOWYXPCLNQRG-URLMMPGGSA-N 556.663 3.514 0 50 KHAA Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NCC2CCOCC2)C(C)(C)C)cc1 2325899711 SEORMHBCFRBZMS-DLTDCEFJSA-N 542.746 3.688 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2704092 SDLQXRBWYCFOLS-IECPXTFPSA-N 583.641 3.863 0 50 KHAA COc1cc(CN(Cc2ccncc2)C(=O)Cc2ccc(F)cc2)cc(OC)c1OCCN1CCOCC1 14881604 JXIJEIWBBLNPJW-UHFFFAOYSA-N 523.605 3.720 0 50 KHAA O=S(=O)(O)CCCP(CCCCP(CCCS(=O)(=O)O)c1ccccc1)c1ccccc1 44831069 PXGJFMNOYRCWTM-UHFFFAOYSA-N 518.574 3.937 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)C(C)C)C3=O)cc1 150393573 RECVFYCWCFKSGW-SSEXGKCCSA-N 701.685 3.638 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OCCN3CCCC3=O)cc2)C[C@@H]1C 888088801 ROYZEVDAOUZXPT-MCBNUAMVSA-N 691.137 3.840 0 50 KHAA O=C(c1cscn1)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856881 INWMFDSBPIOIME-IGKIAQTJSA-N 512.595 3.589 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2912692 VZOQQNWFXJGEKT-ZGOFBEGVSA-N 544.629 3.977 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 19891606 VDIOAEFPLCUVSL-OCCSQVGLSA-N 522.391 3.820 0 50 KHAA COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl 70647168 MMHHPKCJJIFLBQ-QFIPXVFZSA-N 569.445 3.576 0 50 KHAA in-man CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)NC(=O)N[C@H]1c1ccco1 138423776 ADWZXTZJADMINM-DEOSSOPVSA-N 553.593 3.523 0 50 KHAA Cc1ccc(C(=O)N[C@H](Nc2ccc(S(N)(=O)=O)cc2)C(Br)(Br)Br)cc1 1446589 IWSQDXKKQZMQAR-HNNXBMFYSA-N 570.101 3.649 0 50 KHAA CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 59603597 RZZORHVASCSGPF-UHFFFAOYSA-N 539.374 3.703 0 50 KHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)c3ccc(OC)c(OC)c3OC)CC2=O)cc1 101785683 ZEGOLOOXIVYOKV-HSZRJFAPSA-N 552.599 3.930 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2 252568960 VROQZVAFUZNIKA-JRPPSYLASA-N 561.679 3.992 0 50 KHAA CC(C)Cc1cc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)n(C)n1 1704319444 WEAXBUNFNNHVOE-LJAQVGFWSA-N 661.207 3.836 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC(=O)N1CC2 1704321169 FTUHNQDPUUVMJX-WJOKGBTCSA-N 599.688 3.628 0 50 KHAA COc1cc(OC)c(C(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3cccc(OC)c3CNC(=O)[C@@H](C(C)C)NC(=O)C2)cc1OC 1857702426 AVOCNMFISZKDJT-UUWRZZSWSA-N 706.793 3.945 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cccc(N3CCNC3=O)c2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857706267 NLCCLOUOYJGQFS-NDEPHWFRSA-N 688.757 3.723 0 50 KHAA O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)[C@@H]1CCCc2sc(=Nc3ccccc3)[nH]c21 1875351493 YCMAPCHELDYYII-FYYLOGMGSA-N 597.763 3.979 0 50 KHAA Cc1ccc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C3(CCOCC3)C2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 1875352656 ONSBGASEDPXTAY-VSKRKVRLSA-N 523.630 3.739 0 50 KHAA O=C1CO[C@H](C(=O)N2CCCCN(C(=O)Cc3ccc(F)cc3F)CCOc3cccc(c3)-c3nccn3CCC2)[C@@H](c2cccnc2)N1 2356140205 YMZHDPZHJOLCST-NOCHOARKSA-N 672.733 3.942 0 50 KHAA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCc1ccc(S(=O)(=O)Cc2ccccc2)cc1 1111192 VKVLARVCSSSKDR-UHFFFAOYSA-N 528.380 3.762 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1OC 2840413 JTFQJFXTZYTSBR-UHFFFAOYSA-N 538.655 3.925 0 50 KHAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CCn3cccn3)cnc21 14537834 LUZFPBXVYJEXMH-IBGZPJMESA-N 504.591 3.738 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)Cc3cccc(O)c3)C[C@@H]1NC(=O)CC2 952857903 SKKRTXYECZCARB-IZZNHLLZSA-N 516.594 3.984 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3nnc4n3CCCCC4)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616067751 AZPLURKHYMWXBV-IZLXSDGUSA-N 632.762 3.574 0 50 KHAA Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1 1774020797 AJTLGUJXIKEZCQ-JGCGQSQUSA-N 787.834 3.578 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cnc(C5CC5)nc4)C3)[C@@H]2CCCC(=O)N1 1857740729 XCGVALLCPUZXBF-VCPJMCHLSA-N 509.695 3.774 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccc2c(c1)OCO2 2870403 ZZZIAXPRJWIWPI-UHFFFAOYSA-N 571.555 3.640 0 50 KHAA CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 197555666 RICZEKWVNZFTNZ-WITCLMPNSA-N 707.979 3.622 0 50 KHAA CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1 257355578 BKKXTJSPNFZTMN-YULOIDQLSA-N 584.581 3.848 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)Cc3ccccc3C)C[C@@H]1OCc1cccc(c1)O2 952857465 OBORVCSFVKXLSK-CONSDPRKSA-N 616.715 3.584 0 50 KHAA O=C(CCc1ccncc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952863546 QBJCNJWWKLGXSR-IGYGKHONSA-N 534.620 3.847 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(CN4CCC(C)CC4)o3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857714597 YBNANMRNOXBEML-SQCIDMTNSA-N 782.899 3.936 0 50 KHAA CCN1CCN(C(=O)c2cnc(O)c(Cl)c2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725565 CQIKIOMQHVXPFE-HXUWFJFHSA-N 641.169 3.715 0 50 KHAA Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cc1N1CCNC1=O 1857740156 BBNPACGQINTYHA-WEVICVSQSA-N 565.759 3.945 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1=O 2356134418 LZQXLAONLSCCIQ-SSEXGKCCSA-N 621.175 3.603 0 50 KHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1Cl 2862191 JKGDMFHSNYPGHY-UHFFFAOYSA-N 534.803 3.993 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21 504217251 KGEPVCXTBBKCDN-SARJXXFBSA-N 654.757 3.995 0 50 KHAA biogenic COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 888089782 HWNYWJMPCZWKQB-KNVNMRGYSA-N 640.045 3.561 0 50 KHAA CCCn1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)c(C)n1 952863461 BBIDEZZHVUIVKC-RRPNLBNLSA-N 559.667 3.704 0 50 KHAA CCc1cc(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3cccc(OC)c3OCCCn3cc(nn3)CC2)cs1 952865250 QDXLBZHXVYUGCI-NDEPHWFRSA-N 630.771 3.536 0 50 KHAA CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCc1c[nH]c3ccccc13)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1772493148 WQJKTDRTGLBKGK-RJRVYABOSA-N 535.648 3.812 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cc3ccccc3n1C)C2 1772703256 KKGZJBNQAFAYBF-MUUNZHRXSA-N 666.779 3.823 0 50 KHAA CCn1ccc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cc1=O 1772817444 MBWVQVIRDBEEHX-FIPFOOKPSA-N 675.837 3.584 0 50 KHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)c2o1 1776111727 NCVQZYIEDMGFOP-HXUWFJFHSA-N 548.577 3.641 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1c(C)ncnc1C)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857696942 FZOXWVMXGDYEKD-UVMMSNCQSA-N 779.895 3.807 0 50 KHAA COc1cc(C(=O)N2CCCNC(=O)c3nn(C)c4c3C[C@@H](CC4)N(CCC(C)C)C(=O)CCC2)nc2ccccc12 1857740265 LCPVUTSOQYRZIJ-JOCHJYFZSA-N 574.726 3.765 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801046 AQHSLNROTRXCJZ-SELCKXMFSA-N 633.606 3.779 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)Cc1ccccc1F)CCN(C(=O)c1cnn(C)c1)CCC(=O)NC[C@H]1CCCN3C1 1875241795 HSMACPXCXLKHQS-XMMPIXPASA-N 701.800 3.583 0 50 KHAA COc1ccc([C@H]2C[C@@H](NS(=O)(=O)c3cnc(NCCC4CCS(=O)(=O)CC4)c(C(F)(F)F)c3)C2)cc1 2325823050 CYPDHWCZXQEOFO-KDURUIRLSA-N 561.648 3.960 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2ccc(=O)n(C)c2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356136658 DAEODBFQVKCWBY-BYXVTNLJSA-N 695.827 3.816 0 50 KHAA CC(=O)NCCNC(=O)c1cc(NCc2ccc(F)cc2F)cc(S(=O)(=O)Nc2ccccc2C)c1 14533863 QPCVVYSOZSRJDS-UHFFFAOYSA-N 516.570 3.552 0 50 KHAA N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 77271437 NYQVYZZGZCNEMF-RPRIXWAOSA-N 540.815 3.746 0 50 KHAA in-vitro CCCN(CCO)C(=O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1 100961825 MBGZYWFOXIKSEX-BHBYDHKZSA-N 536.736 3.817 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586236 RPFFFTCNLHJQSE-DEOSSOPVSA-N 629.714 3.884 0 50 KHAA biogenic CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704327876 UCJOAOKOGJXKAS-ZOWCYTSZSA-N 669.823 3.624 0 50 KHAA COc1ccc2cc1OCCCN(Cc1ccccn1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775977030 DDNQRRFZLIQBEX-AREMUKBSSA-N 569.662 3.682 0 50 KHAA O=S(=O)(Cc1cccc(F)c1)N1CCC(c2nc(-c3ccc(I)o3)no2)CC1 1857799588 MSUQZMOGGLXKDZ-UHFFFAOYSA-N 517.320 3.783 0 50 KHAA Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(CCN4CCC(C(N)=O)CC4)cc3)c12 1875312967 LFFIEENIGVMVIU-UHFFFAOYSA-N 502.644 3.997 0 50 KHAA CNC(=O)[C@@H](c1cc(OC)ccc1OCc1ccccn1)N(Cc1ccsc1-n1cccc1)C(=O)CN1CCOC1=O 2325839196 LOIBIJNGTBWXQS-HHHXNRCGSA-N 589.674 3.790 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccc3c(c1)OCC(=O)N3)CC(=O)N[C@H]2C(C)C 2356136928 BVYPXHZCFKUGHH-CERFGUIQSA-N 699.790 3.572 0 50 KHAA CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@H]3CC[C@@]5(C)O)[C@H]12 252693178 BMDQWPICGOIWPR-FMEYVDOXSA-N 637.814 3.954 0 50 KHAA biogenic CC(C)CC(=O)N1CCCN(Cc2cccc(-n3cccn3)c2)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1ccc2c(c1)OCO2 1704341472 SSMHSGHWQPMXSQ-CONSDPRKSA-N 642.801 3.790 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc3nc(C)sc3c2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775978349 RQHBLMGTDOHPDK-WRONEBCDSA-N 647.802 3.753 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(Cc1cc3c(cc1Cl)OCO3)CCCNC2=O 2100533883 KAOOVHKNGMVGTN-FQEVSTJZSA-N 544.096 3.701 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 2987573 AZHGBGQRGBCWSD-RISWYLRJSA-N 574.611 3.774 0 50 KHAA CCOc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 102549381 DMGPYIXNLKQXDC-OFNKIYASSA-N 531.535 3.614 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccccc3C(F)(F)F)C2)cc1 102713059 ODPPRZRALZNGLH-ZNLUXHQJSA-N 528.618 3.753 0 50 KHAA CCNc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)s1 952863430 AKOLOQNCOOGGEY-IZZNHLLZSA-N 591.734 3.996 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1ccc(N3CCCC3)c(Cl)c1)CCCNC(=O)[C@@H](C)NC2=O 1704326385 BGAIRRBKXMOLNF-JOCHJYFZSA-N 608.143 3.590 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)c1c(C)nc3sccn13)CCNC(=O)CC2 1857726128 FZKYDLHENWDJMC-XMMPIXPASA-N 617.728 3.923 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)c1csc([C@@H](N)CC(C)C)n1)CCNC2=O 1875241122 OJSCYQALCUQSHV-QPPBQGQZSA-N 660.801 3.598 0 50 KHAA CC(C)C[C@@H]1CN(C(=O)Cc2cn3ccsc3n2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1 2356161328 PWJWPEVVCLKUEE-KIFXHHALSA-N 688.836 3.961 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 4544597 UXDPXZQHTDAXOZ-IMTNLAROSA-N 705.839 3.593 0 50 KHAA in-man CCCN1CCC(N[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)CC1 23359215 ZZUQUIUCBZHFDF-UIOOFZCWSA-N 527.109 3.835 0 50 KHAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1OC(=O)c1ccnn1C 226825032 OQJYFRXZUDHKGP-JIMJEQGWSA-N 524.533 3.699 0 50 KHAA COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)COC(C)=O)CC[C@@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350038 UGJSVPCWYNRIBK-IFBSPGEWSA-N 692.799 3.856 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC2=O)N(C(=O)c2cc(C)oc2C)C1 1704316081 JPVNLZUEJLZOFZ-ZCYQVOJMSA-N 622.744 3.801 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1ccncc1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857704421 RFXRCXTZIMHKKZ-CMVGPNDKSA-N 750.853 3.796 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1cn3ccsc3n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857705455 IKSPIQLTJJSENN-JSRYUEOTSA-N 753.930 3.801 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CN1CCOC1=O)CCCCN(C(=O)CCc1nc(-c3ccccc3OC)no1)CCCn1ccnc1-2 2100533595 ACJONIFZHKFMLT-UHFFFAOYSA-N 701.781 3.922 0 50 KHAA COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NS(=O)(=O)c3ccccc3Cl)C[C@H]1C(=O)NCc1nc-2oc1C 2356138025 FJTNPGNMCYPOIP-BLFHIAQRSA-N 738.219 3.825 0 50 KHAA CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12 150413672 KGEPVCXTBBKCDN-PKPOIFFHSA-N 654.757 3.995 0 50 KHAA CCc1cc(O)nc(-c2cccc(N(C(=O)c3coc(-c4cccnc4)n3)[C@@H](C(=O)NC)c3cc(C(=O)OC)n(C)c3)c2)n1 2325851217 SFCGHPBRWGXYHF-AREMUKBSSA-N 595.616 3.721 0 50 KHAA Cc1nc(N2CCN(C)CC2)ncc1C(=O)N1CCCCN(C(=O)c2ccccn2)CCOc2cccc(c2)-c2nccn2CCC1 2356137947 BKOVOPWSWGYKRN-UHFFFAOYSA-N 637.789 3.643 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 8816953 KAKKGXRJYUQTRF-XSZPGNIMSA-N 504.608 3.847 0 50 KHAA CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@@]12C 38433350 LTJSBYAKDOGXLX-JTJCPSTFSA-N 514.615 3.884 0 50 KHAA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 59641288 YWJQDAMMNWFDRE-OFCKJYIJSA-N 530.602 3.674 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)N(Cc3ccc(OC)c4ccccc34)C2)nn1 102664099 QFOYNKVINGELSO-YWEHKCAJSA-N 572.641 3.530 0 50 KHAA COc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 225517011 JULFTMOYLZJICT-QHCPKHFHSA-N 503.577 3.746 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252523240 CEHCYBDPJUBIFE-ZORMNXRFSA-N 700.789 3.566 0 50 KHAA O=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@H]2CCN(c3cncc(C(=O)N4CCCC4)n3)C[C@H]2N1 1616069682 NITYGLZJBRSEAU-JSOSNVBQSA-N 640.741 3.708 0 50 KHAA Cc1c(Br)cccc1-n1cc(CCC2(O)CN(C(=O)[C@@H](C)N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)C2)nn1 2325831843 RONKAWVOFJCLCH-CQSZACIVSA-N 607.292 3.836 0 50 KHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1 1204373 KSUDXVDWCSSSHE-OWMRDYPQSA-N 517.401 3.551 0 50 KHAA Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)ccc1Br 2888568 OMYCLARKBHTDSY-UHFFFAOYSA-N 520.405 3.685 0 50 KHAA O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1 11785521 YHSOQOUYNWDKKB-NQIIRXRSSA-N 542.558 3.503 0 50 KHAA COc1cc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)cc2c1OCO2 23362837 FASHPJNHTKPDGP-ZCYQVOJMSA-N 505.590 3.655 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCc3scnc3C)C[C@@H]1NC(=O)CN(C)C2=O 952861516 CCJNMMHYJAZGSO-LOSJGSFVSA-N 562.692 3.873 0 50 KHAA Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1Br 8456249 SVHQROLGRUFHQQ-UHFFFAOYSA-N 507.454 3.990 0 50 KHAA CCc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)C2=O)cc1 13959414 IYSCPNWELIZLAB-IEUSDUHPSA-N 506.566 3.920 0 50 KHAA CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)C1 15069000 QBWRXXYDMGDLCI-JOCHJYFZSA-N 509.647 3.881 0 50 KHAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 59778541 RHURNZXCIKKGCQ-UHFFFAOYSA-N 541.630 3.541 0 50 KHAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H](c4ccc(O)cc4)N3[C@H]2C(=O)N1c1ccccc1 226772414 DDMNJAQPCYBXCE-NHODMIADSA-N 586.604 3.543 0 50 KHAA COc1cc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471010 JZVFTAWGDYCWKJ-SFHVURJKSA-N 517.490 3.803 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCC3CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088350 PJJOTDHQZDWHBO-CUNXSJBXSA-N 537.657 3.826 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3cccc(OC)c3OC)CC[C@H]1OCc1cccc(c1)O2 952865675 VEMYODKFQDVHND-WUFINQPMSA-N 603.672 3.897 0 50 KHAA CC1(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC(=O)C(C)(C)C(=O)CCC1=O 25757060 GRHMHYHGQHYGMZ-UHFFFAOYSA-N 504.620 3.778 0 50 KHAA COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O 263586806 YEENOBDAEQKHKL-OAQYLSRUSA-N 577.586 3.731 0 50 KHAA biogenic Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNc1cccc3c1C(=O)N([C@@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 1774020800 CZRLOIDJCMKJHE-BJKOFHAPSA-N 699.193 3.819 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2cc(-c3ccccn3)[nH]n2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857706425 QWDHIJJEIZGBIQ-PMERELPUSA-N 633.713 3.508 0 50 KHAA C[C@H]1CN(C(=O)c2cccc(CCN3C(=O)COCC3=O)c2)C[C@@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1 2325836156 FEUNHTIOPMRLIC-HDICACEKSA-N 619.937 3.890 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2915690 XOQMGVKXSBSJEX-WLJFKGHSSA-N 527.440 3.878 0 50 KHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 244735065 NSODTIBRLQHEEU-KPOFERKLSA-N 521.702 3.892 0 50 KHAA CC(C)c1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)on1 952869684 YRUDTVQKMVPEHD-VMPREFPWSA-N 604.704 3.664 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccccc1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772714507 UHFRXPCLPFKMIA-DEOSSOPVSA-N 529.593 3.589 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4sc5c(c4C(=O)OC)CCCCCC5)CC3)nc21 2863850 CJJOHYGFUAMVRC-UHFFFAOYSA-N 584.724 3.536 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 16730431 AEHQNBBFMZVEKJ-DPWKNNTCSA-N 509.436 3.793 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150661840 GTZJXEKBDFHJCO-PNGGRJFUSA-N 654.621 3.521 0 50 KHAA biogenic COc1c(N2CCN(C(=S)N[C@H]3C[C@H]4C=C[C@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 253387444 HNTLCLKKNJADHY-JXSLOMFPSA-N 526.634 3.532 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253390375 GVUYKDYEPJVYJM-PIQROAPUSA-N 651.115 3.962 0 50 KHAA CCCNC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cc(OC(C)C)cc(c3)C(=O)N(CC)CC(=O)N[C@H]2C1 952856353 GAGLPGIPFLXUNX-SVBPBHIXSA-N 552.672 3.937 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)Cn3ncc4ccccc43)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615710039 ZUBGPOARBVVPHP-VEEOACQBSA-N 627.742 3.992 0 50 KHAA Cc1cccc2c1NC(=O)C2(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O 4020647 FBPXCOLEYVRPSM-UHFFFAOYSA-N 519.605 3.877 0 50 KHAA COc1ccc(CNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 243914969 BLDCAMMRNHFZKG-RTWAWAEBSA-N 535.641 3.790 0 50 KHAA COc1ccc(O)cc1C(=O)N([C@@H](C)COc1cccc(C)c1)[C@H](C(=O)NCC(C)C)c1cnc(N(C)C)nc1 2325823493 VDKFGQGKQKKLBX-IDISGSTGSA-N 549.672 3.988 0 50 KHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3N2)cc1OC 2948340 RQMWPLBXSULEEJ-MAUKXSAKSA-N 531.963 3.666 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5928220 LFJZJAOIFHWEHJ-OYDLWJJNSA-N 527.618 3.994 0 50 KHAA O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1 8687374 PLNRXNZWMSENFG-RUZDIDTESA-N 518.566 3.665 0 50 KHAA biogenic COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 248243384 KDZNBNNSMQHVIF-GFXAMXPBSA-N 504.970 3.953 0 50 KHAA COc1ccc2cc([C@@H]3C4=C(O)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@@H](C)CC4=Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1 888089657 VNORDVIDXNEKET-MUEWYIGZSA-N 675.094 3.699 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc(C(C)C)nc3O)C[C@@H]1OCc1cccc(c1)O2 952857168 MBZNPGYBMWPZBC-KYJUHHDHSA-N 647.729 3.571 0 50 KHAA CC(C)CCCC(=O)N1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772704908 NDMLKRBAWIWBAT-NSOVKSMOSA-N 549.668 3.699 0 50 KHAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@H](CO)C1)C(=O)c1cc(C)c(C)[nH]c1=O 20119369 OGJJSCKFCBXSAS-IBGZPJMESA-N 513.038 3.691 0 50 KHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CSc3nnc(C)s3)CC2=O)cc1 102407692 XGRMYKDRRHZBOV-OAQYLSRUSA-N 530.647 3.543 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(Br)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 248341884 ZXKWAJAZDIDWSO-WIOPSUGQSA-N 511.420 3.711 0 50 KHAA COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 1772768779 ZDNGJXBUEQNFBQ-XMSQKQJNSA-N 550.637 3.864 0 50 KHAA COc1cc(CN(C(=O)c2ccc(NC(C)=O)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 11786149 KZHUWDHZKFEFSR-SANMLTNESA-N 530.625 3.981 0 50 KHAA CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl 100037521 AHHPZGUFLGCZCF-HSZRJFAPSA-N 538.984 3.604 0 50 KHAA in-vitro CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nnnn1-c1ccccc1 253409573 MBCPNJDRPRVRRT-YARCDQIQSA-N 655.756 3.982 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253414122 WOCXSWOZSWYOKM-MYIHVTGJSA-N 615.749 3.622 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3nnc4n3CCCCC4)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856698 CYAUEDJKIJNQTL-VMPREFPWSA-N 630.746 3.976 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cnn3cccc(C)c23)CCNC(=O)COc2ccc(cc2OC)C1 1775981774 IDSVKMRTAPCWAR-PGUFJCEWSA-N 649.789 3.727 0 50 KHAA CCN1CCN(C(=O)CCn2nc(C)c(C(C)=O)c2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724470 GGZZJHOJAQGJQK-AREMUKBSSA-N 677.847 3.754 0 50 KHAA CC(C)CCN1C(=O)CCCN(C(=O)c2cn3cc(Cl)ccc3n2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857726680 CCGWWTCJBNEYKF-OAQYLSRUSA-N 568.122 3.509 0 50 KHAA COC(=O)c1cc(-c2cn(Cc3ccccc3C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccc(Br)cc3)nn2)n(C)n1 2325835915 XXUYTMKTDXFARV-SANMLTNESA-N 601.465 3.787 0 50 KHAA COc1cc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc4ccccc4c3)s2)cc(OC)c1OC 2912604 PFCZCXMYTMJYSJ-UHFFFAOYSA-N 513.597 3.986 0 50 KHAA C[C@H](C(=O)N1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1)c1n[nH]c(=O)c2ccccc12 12208490 IFDRJEDAVSEOAA-IBGZPJMESA-N 527.625 3.694 0 50 KHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)c2ccc(F)cc2)cc1 59620519 HZPQKNWCBPHEDC-UHFFFAOYSA-N 541.601 3.531 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1Cl 100534001 TVFVXDQDJPAPFP-ZMUHTPIZSA-N 533.831 3.920 0 50 KHAA COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618135 SXMGFSQHPNWMIK-HSZRJFAPSA-N 503.577 3.746 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(S(=O)(=O)c4ccccc4)C3)[C@@H]2CCCC(=O)N1 1857741154 FUYAOJCSJQSRSI-KQEUKVRNSA-N 503.709 3.655 0 50 KHAA COc1cccc(/C=C/c2cc(C(=O)NC[C@H]3CN4CCN3CC4)c3cc(Br)ccc3n2)c1 2325856007 YPERGRSSVDHWGS-XYASWCNUSA-N 507.432 3.906 0 50 KHAA Cc1c(Cl)cccc1S(=O)(=O)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1 14996385 POWFVMDHLRVURU-UHFFFAOYSA-N 516.067 3.508 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 84654307 LAJAFFLJAJMYLK-CVOKMOJFSA-N 539.080 3.550 0 50 KHAA in-vitro O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101728536 IATFPLVBITVLSQ-FTRWYGJKSA-N 510.397 3.791 0 50 KHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(I)cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)c1F 150629419 DVHKRIBRFIPGBW-UHFFFAOYSA-N 668.456 3.592 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 334162407 SVDMEFSBHJNWAF-NRFANRHFSA-N 644.651 3.708 0 50 KHAA COCc1nc(-c2cccc(NC(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n[nH]1 409413526 NRCPISHKHRWCBP-XMMPIXPASA-N 628.686 3.845 0 50 KHAA COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415495 LUWPHSCLUGZDGE-WINIVTDRSA-N 521.522 3.811 0 50 KHAA biogenic CCn1ncc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4ccc(cc4OC)CCC(=O)N(CCCOC)CC(=O)N[C@H]3C2)c1C 952862475 AAGXZLALDIVCGM-XZWHSSHBSA-N 647.773 3.740 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccc3nc[nH]c3c1)CCNC2=O 1875242085 MXHFHIOWFXXGEY-SSEXGKCCSA-N 636.713 3.608 0 50 KHAA Cc1nc(C)c(C(=O)N2C[C@@H]3c4cccc(c4)OCCCN(C(=O)c4nn(C)c5ccccc45)CCNC(=O)[C@H]3C2)s1 1875242647 YRIOOKLCWNFWJS-RPBOFIJWSA-N 586.718 3.544 0 50 KHAA O=C(O)[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)[C@H]([C@@H]2CCCO2)C1 1875343813 VIZPCAXWABMFPX-PVAVHDDUSA-N 543.461 3.796 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 2874833 NGNYLMGVDUEABP-UHFFFAOYSA-N 531.656 3.803 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2909821 YYBKVLXKEOEBCE-LMSRTUJASA-N 574.611 3.774 0 50 KHAA IC(I)=C(I)I 6827597 ZGQURDGVBSSDNF-UHFFFAOYSA-N 531.638 3.853 0 50 KHAA COc1ccc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)c(OC)c1OC 19839692 YDLVFAZGBNCULA-UHFFFAOYSA-N 521.614 3.661 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)NCCNC(=O)c1ccc(CN(Cc2ccccn2)C[C@H](O)CN(Cc2ccccn2)Cc2ccccn2)nc1 200395610 PNPDCNDQKOQNLS-ZSSMXNEGSA-N 880.133 3.581 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 248323040 XJUIYSBCARVXIM-DHLKQENFSA-N 500.521 3.968 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3cccnc3)CC[C@H]1OCc1cccc(c1)O2 952863420 IWDSRBPXHJWXJK-URLMMPGGSA-N 572.662 3.593 0 50 KHAA COCc1cccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@@H]3C2)n1 1615706458 COOGCRHHORVFBR-FTJBHMTQSA-N 531.609 3.891 0 50 KHAA Cc1ccsc1C(=O)N1C[C@@H]2NC(=O)c3cc(cc(C(=O)N4CCCCCC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772713793 TXPXPYBKIRPRKJ-NSOVKSMOSA-N 616.740 3.783 0 50 KHAA CCn1cc(C(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3ccc(c(OC)c3)CNC(=O)[C@H](C)NC(=O)[C@H](CCc3ccccc3)NC(=O)C2)c(C)n1 1857702154 BTCDMAOYZVKULS-GVYVVWIYSA-N 781.911 3.925 0 50 KHAA CN(Cc1nccn1C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccc(Cl)c2)C3=O)CC1 12241418 OTYXZQAXFCWKAB-UHFFFAOYSA-N 506.006 3.745 0 50 KHAA COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 100209754 AZEGDOUPYCRDCM-UHFFFAOYSA-N 558.498 3.997 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1 252549417 RDVLNWVVJVTYLP-OAKWKCRVSA-N 666.797 3.653 0 50 KHAA CN(c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1139846 HEKWPLMVDUAZKC-UHFFFAOYSA-N 541.573 3.935 0 50 KHAA CCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)CC1 2884929 FXHPWQXMYBONMJ-YLJYHZDGSA-N 525.528 3.911 0 50 KHAA CCOC(=O)COc1ccc(Br)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC 59758387 XGPSOPMRCDOVRE-OAQYLSRUSA-N 562.442 3.609 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 150353820 MGOWNVYDCIBVKC-FNHRVDEZSA-N 797.972 3.547 0 50 KHAA CC1(C)[C@@H](C(=O)OC[C@@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1 245326037 IQISTGJVJKTXQY-QBBRLUAFSA-N 716.964 3.899 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCC3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252570404 WRFPQGVXIVYYND-RSXGOPAZSA-N 613.777 3.939 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCSCC3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252570411 WRVNQOQBAGEAIM-AJTFRIOCSA-N 569.724 3.875 0 50 KHAA CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O 299817453 DAXMBTMYJCYTRG-IRCPNMLKSA-N 780.949 3.631 0 50 KHAA biogenic,in-vitro CS(=O)(=O)N(CC(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1)c1cccc(F)c1 1857704208 INOCVXLGKZMSCD-DEOSSOPVSA-N 545.677 3.607 0 50 KHAA CCCn1cc(C(=O)N2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)c(C)n1 1875240444 CWAMWDNNLFJAHP-SSEXGKCCSA-N 642.761 3.647 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CCCCc1cccnc1)CCCCN(C(=O)CCn1nnnc1C)CCCn1ccnc1-2 1940193743 WTKHGOZRVHFJRT-UHFFFAOYSA-N 643.793 3.972 0 50 KHAA CCOCCC(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)c3cc(Cl)ccc3C)CCCNC(=O)[C@H]2C1 1940196012 CMVOCGBLARFKSD-FTJBHMTQSA-N 542.076 3.658 0 50 KHAA C/C(=C\C(=O)OCCOC(=O)/C=C(\C)NC1CC(C)(C)NC(C)(C)C1)NC1CC(C)(C)NC(C)(C)C1 19638791 ZRZCMRIKBDTTFV-IWGRKNQJSA-N 506.732 3.678 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 59602965 QANWBSLNRZAKBA-UHFFFAOYSA-N 546.045 3.867 0 50 KHAA CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@H]4OC(C)(C)O[C@H]43)c2n1 118117164 WLEOHEIRUFTYCF-FYEBJQQMSA-N 562.643 3.812 0 50 KHAA in-vitro COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@H]3c4ccccc4O[C@@]312 245238388 MQEURDQIWDOYMT-VWEAEVHASA-N 518.978 3.567 0 50 KHAA CNc1ncccc1C(=O)N1CC(=O)N[C@@H](CC(C)C)c2nc(cs2)C(=O)N[C@@H](Cc2ccccc2)c2nc(C)nn2CC(=O)N[C@@H](C(C)C)C1 1704323494 QIRHVIGGGRBMNP-HZFUHODCSA-N 714.897 3.694 0 50 KHAA COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3cccc(-n4nc(C)cc4C)c3)C[C@@H]1NC(=O)CC2 1772816832 CXFSZPWDEWURPV-NYDCQLBNSA-N 623.710 3.527 0 50 KHAA O=C(O)CCN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H]4[C@H]3Sc3c(sc(=O)n3-c3ccccc3)[C@H]4c3ccccc3)[C@H]2C1=O 1775953577 ZQDILCLXKJGWQQ-PCDYTHKASA-N 532.643 3.847 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3nc4ccc(F)cc4[nH]3)CCN(Cc3ccccc3)CC2)o1 1776111629 ICJAMPNKYVHUFR-UHFFFAOYSA-N 504.562 3.910 0 50 KHAA O=C(NCc1ccccc1-n1cc(COc2cc(Br)ccc2C(=O)O)nn1)c1cncs1 1875326389 IVYCNGALVCFDRY-UHFFFAOYSA-N 514.361 3.694 0 50 KHAA Cc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(Cl)cc1 16474454 RMDBIDPKOFYAHB-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150399375 MJVSCJVBTFEIMJ-SUUDBTLLSA-N 644.105 3.913 0 50 KHAA COCCN1CC[C@@H](C(=O)N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(c(OC)c2)Oc2ccc(cc2OC)CNC3=O)C1 1772703653 PECUNBVWZGEJNY-MUUNZHRXSA-N 702.805 3.643 0 50 KHAA Cc1ncc(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)cn1 1772818333 QIXLPJRFXSKHFP-IGKIAQTJSA-N 658.785 3.731 0 50 KHAA COC(=O)COc1c(OC)cccc1-c1nc(-c2ccc(O)c(OC)c2)c(-c2oc(C)cc(=O)c2O)[nH]1 1857526383 DGEVLRPOFKCKPM-UHFFFAOYSA-N 508.483 3.653 0 50 KHAA COc1ccc(S(=O)(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1OC 1857703044 GDZUKZFIGZVSAZ-JOCHJYFZSA-N 516.660 3.881 0 50 KHAA CC[C@@H]1NC(=O)CCCN(S(=O)(=O)c2cccc3c2OCCO3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857706935 CBRJMPVBMJQJPW-VWLOTQADSA-N 698.770 3.513 0 50 KHAA COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 2258499 DTBUNAMOYCNMOI-UHFFFAOYSA-N 503.020 3.907 0 50 KHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1 2997042 HVRVOOITCMJRPR-JCAJYURWSA-N 545.480 3.988 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 13774802 AODHWPKOIOACSC-IDQDRXHYSA-N 519.406 3.732 0 50 KHAA CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1)C(F)(F)F 150407466 FKSKQNCJWGNUPQ-HSZRJFAPSA-N 651.542 3.977 0 50 KHAA COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221574444 KDZNBNNSMQHVIF-QUIZSENMSA-N 504.970 3.953 0 50 KHAA CC(C)[C@H]1CCc2nc(O)c(C(=O)N3CCN(CCNC(=O)Nc4ccc(Cl)cc4)CC3)cc2C1 2325879361 RSOLYTSUBKMXJL-SFHVURJKSA-N 500.043 3.781 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(-c5cnn(C)c5C)on4)C3)CN1C(=O)CC2 2356138181 HBTQUVVVWJKVJY-CKOJHNACSA-N 632.762 3.555 0 50 KHAA Cc1cc(C)n(CCC(=O)N(Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)C[C@@H]2CCCO2)n1 12200336 ABMMJZOXTJWIPW-MHZLTWQESA-N 517.674 3.971 0 50 KHAA O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1)N1CCOCC1 20478578 JDZLRRCQBMPUGO-UHFFFAOYSA-N 515.488 3.533 0 50 KHAA NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1 43202993 XEAOPVUAMONVLA-QGZVFWFLSA-N 520.892 3.916 0 50 KHAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100839019 LNTZFUYFKVABGF-KEQCBNTKSA-N 534.634 3.856 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(Br)c1 226930484 YYWTXARKPVSGJI-FBAVSBLXSA-N 531.204 3.643 0 50 KHAA CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(=O)NC[C@H]3CCCN(C3)c3nc4cc(OC)c(OC)c(OC)c4cc3CN(CC)CC2)cc1 1857726330 LYNQLBSIWBZXKI-RUZDIDTESA-N 710.898 3.650 0 50 KHAA Cc1noc(C)c1CCC(=O)N1CCCNC(=O)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]2c2cccc(c2)OCC1 1875240326 AEABCDJGLCKCQB-UGEYZCCUSA-N 570.690 3.907 0 50 KHAA Cc1ccccc1-c1ncc(CN2CCCNC(=O)c3nn(C)c4c3C[C@@H](CC4)N(C)C(=O)CCC2)s1 1875241219 QRQQWTHZMBEENS-HXUWFJFHSA-N 520.703 3.584 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2704627 LQXJTECVLGIFQZ-IECPXTFPSA-N 583.641 3.863 0 50 KHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)c3cc4ncccn4n3)c1)CC2 14987385 CHKSNCKEQVDPMA-IBGZPJMESA-N 501.587 3.502 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(Cc4nc5ccccc5c(=O)[nH]4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653159 NVZWRJJLLVMJSO-LJAQVGFWSA-N 696.805 3.636 0 50 KHAA biogenic Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2CCCN21 245311624 PESJDMASHKWDJY-ORQYLMBXSA-N 500.780 3.842 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3ccc(F)cc3)C[C@H]2C(=O)N1 1704321402 MUZWWVNENBRDLQ-SNEHJHCBSA-N 589.712 3.695 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(CN3CCCC3)o1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533952 MVGPIBOACVSJOQ-LJAQVGFWSA-N 654.768 3.516 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(C(=O)Cn1nc(C)c3ccccc3c1=O)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C 2356137356 WMZGFMPAAVBRAD-XDAJTCOGSA-N 708.776 3.697 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)CC(C)C)C[C@H]1C(=O)NCc1nc-2oc1C 2356138604 NJZRQKWOUXTENX-GMAHTHKFSA-N 576.650 3.851 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 1187664 FRPQUUYXULHXTP-IBYCJETLSA-N 530.602 3.674 0 50 KHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)C1 101598738 VDTDSTGQCUXQHV-NHCUHLMSSA-N 536.698 3.868 0 50 KHAA CCOC(=O)c1c(-c2ccccc2)c2n(c1C)[B-](F)(F)n1c3c(c(-c4ccccc4)c1=C2)C(=O)[N+](C)=CC=3 198041490 HOVIXHKFXQSZNA-UHFFFAOYSA-N 511.337 3.669 0 50 KHAA Nc1ccc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)cc1OC(F)(F)F 225500408 WETVVWQSJOFLFL-XMMPIXPASA-N 512.532 3.983 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC(OCc4cccnc4)CC3)cc(c1)-n1ccnc1-2 1875242443 TXBQMARJUFVYMW-UHFFFAOYSA-N 553.619 3.773 0 50 KHAA Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 1875254493 SGCNIOOKMFMWIU-ZEQRLZLVSA-N 520.674 3.868 0 50 KHAA COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1 3824080 WDERJSQJYIJOPD-UHFFFAOYSA-N 507.587 3.846 0 50 KHAA in-vivo CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21 202250893 RYAYYVTWKAOAJF-QISPRATLSA-N 618.537 3.961 0 50 KHAA Cc1ncsc1C(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952865217 VJQSAOUGVYLGKL-LBNVMWSVSA-N 526.622 3.898 0 50 KHAA COc1ccc2cc(-c3nc(-c4oc(C)cc(=O)c4O)c(-c4ccc(O)c(OC)c4)[nH]3)c(=O)n(C)c2c1 1857526771 XNFWUZGXZIVABN-UHFFFAOYSA-N 501.495 3.953 0 50 KHAA CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857700582 WWQUWBKDQDFCSF-HSZRJFAPSA-N 520.717 3.741 0 50 KHAA COc1ccccc1N1CCN(C(=O)c2cccc(C(=O)N3CCN(c4ccccc4OC)CC3)c2)CC1 830010 LICYPTOKHVLFLU-UHFFFAOYSA-N 514.626 3.629 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc3scnc3c2)CCCNC1=O 1704317115 GHCDAHOJKCAYMP-VWLOTQADSA-N 621.789 3.679 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1cc(C)no1)CCCNC2=O 1704321816 GCKLJWJTVRXRQP-UHFFFAOYSA-N 538.576 3.524 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(Cc1nccs1)CCCC(=O)NC[C@](CC1CC1)(C(=O)NCCc1cccc(F)c1)C2 1857705569 MUGBDMZCJMFTDB-PGUFJCEWSA-N 665.832 3.886 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ncc(F)cc2F)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707651 XQVFSINLLYMNOR-DEOSSOPVSA-N 641.647 3.867 0 50 KHAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3csc(-c4cnn(-c5ccccc5)n4)n3)cc2)C1 1875351954 OCZUFRYJEVZWGZ-OALUTQOASA-N 580.692 3.853 0 50 KHAA Cc1ncc(-c2ccc(C)c(S(=O)(=O)N3CCCOc4cccc(c4)-c4nccn4CCNC(=O)[C@@H](CC(C)C)NC(=O)C3)c2)o1 2100532901 JYMXITQPZIGQIY-MUUNZHRXSA-N 648.786 3.942 0 50 KHAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](C[C@H](NC(=O)Cn3ccc(O)nc3=O)C3CCCC3)C2)s1 2325826275 WJKBIEPZIWHHFL-ICSRJNTNSA-N 514.692 3.925 0 50 KHAA COc1ccc(OC)c([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1 2748872 FKBQGRSMQJSEOA-JOCHJYFZSA-N 573.343 3.949 0 50 KHAA Cc1ccc(C)c(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)c1 2799698 SCWIWWOKMCDNTF-WMZHIEFXSA-N 572.690 3.780 0 50 KHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)cc1 15919303 CUVSMLCDYZKCME-UHFFFAOYSA-N 521.043 3.585 0 50 KHAA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(OCC(=O)Nc2ccccc2OC)cc1Br 59608164 BSTKIBYFLMXEOW-JOCHJYFZSA-N 564.458 3.840 0 50 KHAA CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1 584905324 VWRXSIAIHJZTCV-MHZLTWQESA-N 604.727 3.627 0 50 KHAA in-vitro Cc1cccc(=O)n1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(OCC4CC4)cc(c3)C(=O)NCCC(=O)N[C@H]2C1 952865143 TZBJQPLZKREBKX-IOWSJCHKSA-N 628.726 3.564 0 50 KHAA CCOC(=O)CCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C)C 2357001749 DCENHWUVADDCEN-VMPREFPWSA-N 666.845 3.602 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cn(C)nc3C)cnc2n1CCc1ccccc1 20999060 BVMMVZFNAHMTFY-HXUWFJFHSA-N 516.602 3.695 0 50 KHAA COc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(OC)cc3nc2N2CCOCC2)c(OC)c1 102461721 ZYNZEQNZVLSPNX-UHFFFAOYSA-N 562.667 3.752 0 50 KHAA CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccc(Br)cc12 220982349 YYNXHOYMVINQSA-XKZIYDEJSA-N 539.455 3.867 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(CC[C@H]3CCS(=O)(=O)C3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816697 AAXJKCSANFXFII-VWLOTQADSA-N 693.819 3.973 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)[C@@H]3CCCO3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817060 FWHJIULCKVVTNO-LJAQVGFWSA-N 645.709 3.854 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(Cc1cc(C)[nH]n1)CCN(C(=O)c1ccc2c(c1)OCO2)CCC(=O)NC[C@H]1CCCN3C1 1857725744 KWQWFDFJDKCSNI-XMMPIXPASA-N 699.809 3.902 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccc5cc[nH]c5n4)C3)CN1C(=O)CC2 2356135309 YLJQJTMIQMFGMZ-RWUBSVTLSA-N 587.721 3.735 0 50 KHAA CCN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 8892110 GVTGSVYSLOYASZ-SFTDATJTSA-N 512.676 3.668 0 50 KHAA CN(C)CCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2c[nH]c3ccccc23)C1 14542456 VUOLMFCIIJWAIG-BJKOFHAPSA-N 501.675 3.801 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2 252533155 FZYHNOKJUJWBQL-XMMPIXPASA-N 560.651 3.767 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC(=O)N1CC2 1704318003 MHHLJGFBCIMONN-MGBGTMOVSA-N 599.684 3.856 0 50 KHAA O=S(=O)(c1cccs1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20455369 JFSJQDNDZYVJNZ-UHFFFAOYSA-N 512.701 3.693 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)c2ccc(C)cc2)cc1OC 100584494 QDOINEUQWBUKEW-UHFFFAOYSA-N 539.654 3.565 0 50 KHAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N([C@@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 230524773 LKEGXJXRNBALBV-IZZNHLLZSA-N 785.283 3.682 0 50 KHAA in-vitro CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)cc1 245242215 JUSRNNUNIFANQZ-VTQWSVQKSA-N 512.562 3.601 0 50 KHAA COCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253535710 BAXUFZZDKHXVAY-HSZRJFAPSA-N 555.672 3.598 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccc(O)c3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952864410 GOWXYDXMKYSNAM-URLMMPGGSA-N 589.689 3.961 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)c1ccccn1)CCCNC2=O 1704321090 BCWHNBJSGXPFII-UHFFFAOYSA-N 520.561 3.694 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccccc3)CC(=O)N1CC2 1704324030 LNMBVDDXYPSOJN-GDLZYMKVSA-N 516.594 3.729 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(-n3nc(C)cc3C)cc2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775984234 KUDVGRCJFCDGQS-UDNBHOFDSA-N 670.815 3.638 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1141777 BMCSPJQDRBHJII-UHFFFAOYSA-N 531.656 3.624 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 2851818 SAXUZSGFWUUQTN-UHFFFAOYSA-N 516.019 3.859 0 50 KHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)c3cnn4cccnc34)c1)CC2 14879025 DDQYNGLQRSTUFK-IBGZPJMESA-N 501.587 3.502 0 50 KHAA COc1cc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c(OC)cc1NC(=O)c1ccccc1 16425520 URDBLTDEGDTEIK-UHFFFAOYSA-N 510.550 3.964 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@H]3Cc4ccccc4CN3C)CC2)c1)Cc1cccs1 20119152 SOBGGWPIEZIFQC-GDLZYMKVSA-N 518.727 3.960 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3ccccc3OCCCN3CCCCC3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704322940 MHDXZKIHECLDEN-IUDBTDONSA-N 635.850 3.627 0 50 KHAA CNC(=O)[C@H](c1c(C)nn(-c2ccc(F)cc2F)c1C)N(CCCOC1CCC1)C(=O)c1ccc2c(c1)OCC(=O)N2 2325839405 RXMICRPMIJFMBV-NDEPHWFRSA-N 581.620 3.987 0 50 KHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)S(=O)(=O)c1ccc(F)cc1F 12571389 QMAVMSIPIGLZDZ-QHCPKHFHSA-N 501.555 3.798 0 50 KHAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(I)cc1 245242302 ZGACTHLXNWBWBX-LLKJBZILSA-N 500.336 3.655 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3csc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952865750 RVBOOTZCFPAQJH-AHWVRZQESA-N 548.665 3.565 0 50 KHAA COc1ccc2c(c1)OCCn1cc(nn1)COc1c(cccc1OC)CN1CCC3(CC1)CCN(CC3)C2=O 1704322979 RFKUVAZSLWNKAT-UHFFFAOYSA-N 547.656 3.785 0 50 KHAA CCCn1cc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)c(C)n1 1704330431 CBKHDPGFDKLHEL-UKOABYEESA-N 685.870 3.531 0 50 KHAA CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(Cc2ccc(OC)cc2)o1 1875258547 PZRLKIUQJRCXBO-UHFFFAOYSA-N 546.671 3.973 0 50 KHAA COC(=O)CCCC(=O)N1CCCCN(Cc2cncnc2)CCCOc2cc(ccc2OC)-c2nccn2CC1 2356134978 KZDWESIIQJDYAM-UHFFFAOYSA-N 564.687 3.586 0 50 KHAA CCOc1ncccc1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)NCCCc3cc(cc(OC)c3OC)CCC(=O)N1C2 2356135576 KSMNCVHMEUNRHQ-RELGLDOUSA-N 592.737 3.652 0 50 KHAA CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@H]2C1 245326458 KIPYSZPQMVMUOI-YIXXDRMTSA-N 527.021 3.572 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(CN4CCCC4)o3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952856062 GCEGKEDVSLLEBZ-KYJUHHDHSA-N 600.716 3.988 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(CC(=O)Nc1nnc([C@@H]3CCCO3)s1)CCCNC2=O 1704317304 IPJVCMRYHMBPNG-DEOSSOPVSA-N 626.711 3.800 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CN2CCCCCC2)CCCNC(=O)c2csc1n2 1772816913 DWTSAORBOHMEFA-OUTSHDOLSA-N 665.886 3.965 0 50 KHAA CCN1CCN(C(=O)Cc2csc(C)n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724235 QSEMSDMTXRVCIF-JOCHJYFZSA-N 624.808 3.655 0 50 KHAA Cc1nc(C)c(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CCCN(C(=O)c3cnc4ccnn4c3C)CCCO5)C2)s1 1875241114 OEETZSGBOKDZEC-OGVWKLGRSA-N 643.770 3.551 0 50 KHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 2099651 VUOFIHCZMOIBFY-HSZRJFAPSA-N 570.554 3.697 0 50 KHAA biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 59627387 VRDFLZMUULWXPZ-UHFFFAOYSA-N 561.682 3.812 0 50 KHAA O=C(CCC(=O)C(=O)OCC(=O)c1ccc(Br)cc1)OCC(=O)c1ccc(Br)cc1 2923947 XHLXSAHAYGHCMT-UHFFFAOYSA-N 540.160 3.713 0 50 KHAA CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1 43100709 LIRYPHYGHXZJBZ-UHFFFAOYSA-N 615.403 3.940 0 50 KHAA fda COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cc(CC(C)C)[nH]n3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952868189 CVYOVZAAWJSJGZ-IZEXYCQBSA-N 615.731 3.872 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3ccc4c(c3)OCCO4)CC[C@@H]1OCc1cccc(c1)O2 1616114631 YJNKJWNKIOGGFZ-IZLXSDGUSA-N 601.656 3.651 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc3ccccc3s1)CC(=O)N[C@H]1CN(C(=O)Cc3cccnc3)C[C@H]21 2100533581 VQOPXOHFZDJOFO-RPBOFIJWSA-N 584.698 3.883 0 50 KHAA O=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 22853506 CWJMMBAMVSGZNS-UHFFFAOYSA-N 528.653 3.741 0 50 KHAA COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2NC(=O)CC(=O)c2ccc(N)cc2)cc(C(=O)OC)c1 25694164 HQFQGMKZOWYVJN-UHFFFAOYSA-N 520.494 3.632 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(F)cc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1775981588 MGTLKAPKDYXHSV-YTTGMZPUSA-N 632.129 3.927 0 50 KHAA NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)c2cccc(NC(=O)c3cc(O)nc4ccccc34)c2)c1 2325878194 HQAPACMEMDCBBD-RUZDIDTESA-N 509.566 3.895 0 50 KHAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 12382665 OZEJXHFDKCQDDI-UHFFFAOYSA-N 507.656 3.686 0 50 KHAA COc1cccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)c1 22515469 UVVDDEVDBASRNG-UHFFFAOYSA-N 500.020 3.893 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 150390452 PAZMJVBCHJQBGP-YOGOOIESSA-N 730.318 3.745 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCC3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252570402 WRFPQGVXIVYYND-AOYPEHQESA-N 613.777 3.939 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc3c(c2)OCO3)c1O 253496503 IJIKMRGKUQQPNT-SFHVURJKSA-N 538.553 3.644 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1O 888090443 ZDSNGEFQUMXJTI-XCRXPNQSSA-N 610.019 3.553 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)c3ccc(O)cc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952865825 UCSXKPWACCDDKT-WUFINQPMSA-N 543.620 3.505 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cscn2)CCCNC(=O)c2csc1n2 1772817255 JZKQGUPXTUBHCG-CYFREDJKSA-N 637.813 3.859 0 50 KHAA CS(=O)(=O)N(CC(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1)c1cccc(F)c1 1857704209 INOCVXLGKZMSCD-XMMPIXPASA-N 545.677 3.607 0 50 KHAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)NCc2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1 2049252004 RBYBTPOBUIZZRZ-UHFFFAOYSA-N 546.576 3.954 0 50 KHAA COC(=O)C1(n2cc(CNC(=O)NC3CCCCCC3)nn2)CCN(C(=O)c2[nH]c3ccccc3c2Br)CC1 2325831387 GFXQSIHQJXVJCR-UHFFFAOYSA-N 600.518 3.848 0 50 KHAA CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 35851315 XQVVPGYIWAGRNI-QFIPXVFZSA-N 521.666 3.557 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97962757 KIILUPQAHLQZDF-AJASBIQKSA-N 623.687 3.649 0 50 KHAA CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4)c(=O)n32)ccc1OC(C)=O 100840037 OGSXHDDNXMVDEU-XGLZOBASSA-N 564.660 3.767 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150401199 IGAJVHTWPFMWPC-PGFYKJRFSA-N 644.105 3.913 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)c1cccnc1)CCCNC2=O 1704318138 OGWYXPMBEABQBD-UHFFFAOYSA-N 520.561 3.694 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(Cl)ccc1C(=O)N1CC[C@H]3CN(C2)C[C@H]31 1704321367 KSCWNTLAYPHTEX-FDDCHVKYSA-N 524.021 3.648 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(CC=C(C)C)CCNC2=O 1875242226 NKYCZDHVYMFDFS-MUUNZHRXSA-N 560.699 3.858 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(-c3cc(F)cc(N4CCOCC4)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328554 XYTSCRUXVBFGND-UHFFFAOYSA-N 590.681 3.597 0 50 KHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Br)c1 2868475 JKRKQBKLOWLBFA-UHFFFAOYSA-N 518.437 3.659 0 50 KHAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 2881375 LVRXUDSJCLTDGC-UHFFFAOYSA-N 507.410 3.557 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992470 ZHRMBRJTRFOMAB-BQKWAYIGSA-N 500.576 3.666 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 101813494 IWOLKNXGXZJHEV-LXDBFJOSSA-N 630.694 3.733 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccccc5Br)o4)[C@H]3SC2)s1 150399694 WXVSYCYRIXCOJE-LAUBAEHRSA-N 623.532 3.926 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cnc(C)nc3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862573 BOXNBACKMFREER-XZWHSSHBSA-N 645.757 3.622 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)Cc3ccc(-c4ccccc4)cc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704322954 MIUAWKAFZOKYIS-FKAPRUDGSA-N 598.744 3.608 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCc1c(C)noc1C)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775981940 YZWFMIIOXLXBFU-HHHXNRCGSA-N 629.714 3.851 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCc3nc(N)n[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442595 BPZGVXWKZJSCAN-LAUBAEHRSA-N 605.648 3.847 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1nn(C)c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)/C=C/c3ccccc3)C[C@H]21 1940196915 DQHRPSRVSRJQIK-FZGADZDUSA-N 607.711 3.878 0 50 KHAA CN(C)S(=O)(=O)c1ccc(C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c2ccc(F)cc2F)cc1 2898307 JAPFYVSCDIDDRJ-UHFFFAOYSA-N 541.576 3.938 0 50 KHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 101129404 BWNYMIWJAVTGHJ-KMBIYUNPSA-N 550.633 3.521 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cnsc2)CCCNC(=O)c2csc1n2 1772817908 IZBVDWJYLLVVNY-RDPSFJRHSA-N 637.813 3.859 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3ncccc3c1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775980231 VIDPIRZBUATKAR-LJAQVGFWSA-N 585.661 3.889 0 50 KHAA COc1ccc([C@H](CC(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)c2ccc3cccnc3c2O)cc1 1857526352 CCBMEAHPAQFONP-QFIPXVFZSA-N 555.587 3.850 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(Cc2ccc(-n3ccnc3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534045 RBDRYVYVBBNZAY-GDLZYMKVSA-N 569.710 3.668 0 50 KHAA CN(Cc1ccc(OC2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)cc1)Cc1cnn(C)c1 11790975 UUBAJJBAEHILQF-UHFFFAOYSA-N 503.647 3.572 0 50 KHAA CN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 14752276 CIMHCGZMCRPZAC-UHFFFAOYSA-N 501.675 3.972 0 50 KHAA CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 141405844 OQKYSKQSCSKLKF-AFGJWPEXSA-N 568.699 3.702 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653770 CEHCYBDPJUBIFE-CMVGPNDKSA-N 700.789 3.566 0 50 KHAA biogenic CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2cc(C)nc3ccc(F)cc23)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1857704490 UJNWIDQTNWZKAT-BGOLNKOXSA-N 659.763 3.831 0 50 KHAA Cc1ccccc1-n1c(S[C@H](C)C(=O)N2CCOCC2)nc2ccc(I)cc2c1=O 1050623 UICLQODEBPGCQS-OAHLLOKOSA-N 535.407 3.638 0 50 KHAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 19921028 MVXZWUIEUSJAIH-UHFFFAOYSA-N 507.612 3.507 0 50 KHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)c1 102312284 LULAWDWJHNKUEZ-AREMUKBSSA-N 548.636 3.834 0 50 KHAA CCOC(=O)C1=C(CSc2nnc(-c3ccc(OC)c(OC)c3)n2CCCOC)NC(=O)N[C@H]1c1ccco1 138485203 FFNDLHPXBGOLHT-QFIPXVFZSA-N 557.629 3.555 0 50 KHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCCN21 245311627 PESJDMASHKWDJY-YDSTWLSQSA-N 500.780 3.842 0 50 KHAA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cc4c(cc3C)OCO4)c2=O)=N1 409333639 IDALYJZHYIFWMH-YOURIZNBSA-N 510.999 3.877 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC)c(OC)c2OC)C[C@H]1C 888090025 WSXVIBSYQAHQQG-WXRAPXCJSA-N 654.072 3.864 0 50 KHAA COc1ccc2cc1OCCN(C(=O)[C@@H](O)c1ccccc1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857726266 ZOZLRATUYGLKGG-PMERELPUSA-N 554.647 3.835 0 50 KHAA CC(=O)N(CC(=O)N[C@H](c1ccccc1)c1cccs1)S(=O)(=O)c1ccc(Br)cc1 2325851201 RNBIJSXZSMWCLZ-OAQYLSRUSA-N 507.431 3.954 0 50 KHAA Cc1ccc(-c2cc(C(=O)N3CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(cc4)C3)n[nH]2)o1 1704324049 VGTSOKHZHHCRNJ-WHODAWOQSA-N 709.848 3.907 0 50 KHAA CC[C@@H](C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)n1cc(C(C)=O)c2ccccc21 1857674129 SGQQHZYVJFIBOG-QHCPKHFHSA-N 539.032 3.606 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(-c4ccccc4)no3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857709111 GCNLHVTXVUGEES-NKPXBTBWSA-N 748.797 3.766 0 50 KHAA Cn1cncc1C(=O)N1CCCCOc2cccc(c2)[C@H]2CN(C(=O)c3csc4ccccc34)C[C@@H]2NC(=O)C1 2100533287 IUHKOCCHGMJPHT-NOZRDPDXSA-N 557.676 3.674 0 50 KHAA CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(OCC(=O)Nc2ccccc2OC)cc1Br 59608167 BSTKIBYFLMXEOW-QFIPXVFZSA-N 564.458 3.840 0 50 KHAA CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 59620745 FMRKWDJKWGWFGP-UHFFFAOYSA-N 528.030 3.852 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100729651 SKBYFNOLLVETRR-UGUGFTGJSA-N 536.053 3.969 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)Cc3ccc4c(c3)OCO4)CC[C@@H]1OCc1cccc(c1)O2 1615709476 XLVOKJGZIUROEI-IZLXSDGUSA-N 601.656 3.537 0 50 KHAA O=C(NS(=O)(=O)C1CN(C(=O)OCc2ccccc2)C1)c1cn(-c2ccccn2)nc1-c1cccc(Br)c1 1875351382 UEYQFCARFLRKCR-UHFFFAOYSA-N 596.463 3.777 0 50 KHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2867068 MAOBJZNXSOHLFN-AWEZNQCLSA-N 503.422 3.981 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1ccccc1 14745399 BNEAGOBBDMSMGN-XMMPIXPASA-N 533.629 3.606 0 50 KHAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC2CCCC2)CC1 15000370 KBXYUPDSTSLKQB-AHKZPQOWSA-N 505.707 3.942 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3cccn3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253413483 UWQQQAHXOUOQNJ-OUTSHDOLSA-N 576.694 3.954 0 50 KHAA biogenic CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21 1775964708 KGEPVCXTBBKCDN-AQFFLVTOSA-N 654.757 3.995 0 50 KHAA COc1cccc(CCN2C(=O)c3cccc(N4CCC(C(=O)N(C)Cc5cscn5)CC4)c3C2=O)c1 12151824 QSDKIIVMXTUXRY-UHFFFAOYSA-N 518.639 3.865 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N[C@H](C(=O)O)C(C)C 253415034 ZKSVNIVLMIZLIZ-UDHADFHQSA-N 597.709 3.915 0 50 KHAA biogenic COc1ccc(C)cc1NC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)c3nc(co3)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c3nc(co3)C(=O)N2C1 1857713994 GWDHIQCAPFEDPN-UDPMZSKESA-N 740.818 3.820 0 50 KHAA Cc1cccn2ncc(CN3CCCCN(C(=O)[C@H]4CCC(=O)NC4)CCCOc4cccc(c4)-c4nccn4CC3)c12 2356134110 YTLFUYOCWDGJIX-MHZLTWQESA-N 583.737 3.926 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1csc(-c3ccccc3)n1)CCCNC2=O 2356135498 HFVSLCGJJACPDU-NDEPHWFRSA-N 631.759 3.887 0 50 KHAA Cn1c(=O)c2c(nc3n(-c4ccc(OC(F)F)cc4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 1414403 ZHDFDWOMNVBBAC-UHFFFAOYSA-N 516.302 3.707 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 6487583 ZZZCFNBBQNVYLT-ZVYKEMNCSA-N 577.442 3.577 0 50 KHAA COc1ccc(Cl)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 16226954 CTPVEQZHWLJCCT-UHFFFAOYSA-N 500.020 3.893 0 50 KHAA CCOC(=O)[C@@H](C)Oc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 59608103 DCQXFZAURBOJFY-PEBXRYMYSA-N 590.427 3.841 0 50 KHAA COc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3ccoc3)CCCNC(=O)CC2)N(C(=O)Cc2cn(C)c3ccccc23)C1 1704322877 PJQRLKAOYUCAPG-NYDCQLBNSA-N 683.806 3.862 0 50 KHAA Cc1nc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)CCc3nc4ccccc4[nH]3)N(C(=O)c3ccccc3)CCC2)cs1 1704339842 OVPGGWCBMGMEFN-SVEHJYQDSA-N 641.798 3.815 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCc1c(C)noc1C)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772713631 NTPDEZJAKIUYJS-SANMLTNESA-N 590.677 3.903 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccccn2)CCCNC(=O)c2csc1n2 1772817826 SRIVFGWCXHYAAC-NVQXNPDNSA-N 631.784 3.798 0 50 KHAA CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857699049 GECVVSIVKBNIEX-VWLOTQADSA-N 564.774 3.556 0 50 KHAA Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](C)C(=O)N1C2 2100532979 QPZHOVDTKNNTAV-OLMVTEPOSA-N 611.743 3.745 0 50 KHAA CCC(CC)C(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N1CCN(C(C)=O)CC1)C[C@@H]1CCCO1 20992690 RJNTUWUMDHHOOF-QHCPKHFHSA-N 526.678 3.864 0 50 KHAA COC(=O)C[C@@H](c1cccc(OCc2ccccn2)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225421670 CHKXUEIZAAMJBY-ZYVVXELTSA-N 583.641 3.795 0 50 KHAA biogenic COC(=O)C[C@@H](c1ccc(OC)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586568 VVMPUIHXSNDVNO-QFIPXVFZSA-N 509.555 3.625 0 50 KHAA biogenic CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 651453 FERIHNHMYQKFFG-RQLGBQGVSA-N 504.015 3.569 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccccc1 8443358 TUFKKRVWKDFJCK-YMFQVDJJSA-N 513.413 3.569 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCCn3cccn3)C[C@H]1NC(=O)CC2 1616107742 DWCFXZBMTGPPNX-RPBOFIJWSA-N 518.614 3.713 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(CCn3c(=O)oc4ccccc43)C[C@@H]21 1940196366 GBQRNXBNBURQTL-LEWJYISDSA-N 515.566 3.631 0 50 KHAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9226903 WWRNCHIISTXWHA-UHFFFAOYSA-N 527.668 3.934 0 50 KHAA O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386914 WDFFNWMSDVKUTC-XRSDMRJBSA-N 816.908 3.539 0 50 KHAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247923883 PLLFGMUIEJUCAR-XDZXDJIYSA-N 524.529 3.831 0 50 KHAA COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 257348599 HHMSCOMQIOBRAH-AMJHRXDASA-N 538.637 3.737 0 50 KHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2cccc(I)c2)C3=O)cc1 1209969 UQEFYNBVLRQDHZ-UHFFFAOYSA-N 533.299 3.623 0 50 KHAA O=S(=O)(c1ccc(Br)cc1)N(CCO)C[C@@H](O)Cn1c2ccccc2c2ccccc21 2843273 NYNSZUCKHYIRQF-GOSISDBHSA-N 503.418 3.601 0 50 KHAA COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(=O)O 217928203 DEOYAAARPBIWRY-FQEVSTJZSA-N 532.549 3.714 0 50 KHAA biogenic CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O 253387753 IWRKIHCCVLZYGK-OPXMRZJTSA-N 555.672 3.966 0 50 KHAA biogenic COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585337 HODVUYVVHMVLLV-OAQYLSRUSA-N 539.581 3.633 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCCN(S(=O)(=O)N4CCCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585965 OJTOQAJKIWTRSX-SMCANUKXSA-N 727.925 3.955 0 50 KHAA biogenic CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccccc2)CCNC(=O)c2csc1n2 1772713843 UHKSWCRMXPUBTL-ZEQRLZLVSA-N 614.728 3.934 0 50 KHAA O=C1CN(S(=O)(=O)c2cccnc2C(F)(F)F)CCCOc2cccc(c2)CC[C@@H]2CCCCN12 1857705814 WYMGOUBDKMZLMC-IBGZPJMESA-N 511.566 3.888 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 100839409 DDNQBIOKCHENKE-ASSGYOTOSA-N 536.650 3.994 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1 102434163 GAFOZYYABFYZLX-IGKIAQTJSA-N 548.713 3.748 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NC3CC3)c(=O)cc1[C@H](NC(C)=O)CC2 253535669 AYWVEQHGNDLQJU-ISKFKSNPSA-N 537.657 3.968 0 50 KHAA O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 817090720 OARRSEGERNEBOZ-UHFFFAOYSA-N 562.673 3.962 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc3c(nc1OC)CN(C1CCCC1)C3=O)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1800430411 MQMMRCJMEKTWJJ-HKBQPEDESA-N 688.782 3.643 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 2194891 OKVPEGBSIYWOJR-VFJWVMJUSA-N 521.664 3.765 0 50 KHAA O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 2952637 XGSISNLNKQEVSW-UHFFFAOYSA-N 520.632 3.875 0 50 KHAA COc1cc(C[C@@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC 16293661 BPHBVORMMUZMAZ-MHZLTWQESA-N 507.518 3.691 0 50 KHAA CC(C)c1ccc(C[C@@]2(CN3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 252695033 TYSSDOSRRAGTPQ-FIGFEWNMSA-N 538.648 3.903 0 50 KHAA biogenic CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccccc2)CCNC(=O)COc2ccc(cc2OC)C1 1775982280 NOOIHBLDEDNRDJ-MGBGTMOVSA-N 595.737 3.771 0 50 KHAA Cc1c(NC(=S)N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872963 AJKYPQZLHLAYRK-HXUWFJFHSA-N 526.877 3.826 0 50 KHAA CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1 84617535 YUAALFPUEOYPNX-UHFFFAOYSA-N 516.071 3.615 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 100842280 SSTFVLQSSNSNRY-JODDPADKSA-N 530.602 3.540 0 50 KHAA COc1ccc(Cl)cc1N(S(=O)(=O)c1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 101859266 CZVURRDTUCRLDL-UHFFFAOYSA-N 552.030 3.850 0 50 KHAA COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N2CCN(C(C)=O)CC2)C[C@H]2CCCO2)c1 102584068 RXQZRXINTCQHHS-RUZDIDTESA-N 562.667 3.751 0 50 KHAA C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 257372910 ZBWAKFNKDRNXJH-ZAERNJGSSA-N 548.680 3.989 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccccc3N3CCOCC3)CC(=O)N1CC2 1704326800 NEBQFOKPIJYQBA-MGBGTMOVSA-N 601.700 3.566 0 50 KHAA Cn1nccc1CNc1ccc(C(=O)N2CCN(Cc3cc(Br)ccc3F)CC2)c(O)c1 2325852583 LOIKKEZAGJZJKY-UHFFFAOYSA-N 502.388 3.597 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2912843 GPVUSKXBAOEQJY-AFHVAHMMSA-N 543.439 3.578 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21 504217252 KGEPVCXTBBKCDN-XGZSKPFMSA-N 654.757 3.995 0 50 KHAA biogenic COc1ccc2cc1OCCN(C(=O)c1c(C)oc3c1C(=O)CCC3)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1704330807 GPAUUSGTFMUPNI-QFIPXVFZSA-N 587.629 3.620 0 50 KHAA O=C(Nc1cccc(Cc2nn[nH]n2)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871559 QDNPGOZPWUDBOU-SANMLTNESA-N 524.606 3.698 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 226930500 BMCKFOUFCLGLHJ-KCXPTXFHSA-N 520.305 3.899 0 50 KHAA CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]543)[C@]12C 242547645 KPDOJFFZKAUIOE-YXSJHQAESA-N 514.571 3.690 0 50 KHAA endogenous,in-man CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1 249841076 SPXIXMYOIAPHLD-BWLNYXSBSA-N 541.695 3.621 0 50 KHAA COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 253855644 WKPWGQKGSOKKOO-OZCWVJQJSA-N 692.206 3.534 0 50 KHAA in-man COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3c(C)nc4ccc(C)cn34)C[C@@H]1NC(=O)CN(CCCO)C2=O 952857312 LLOZWYSCOLZDPF-NSOVKSMOSA-N 641.725 3.506 0 50 KHAA CCCC(=O)N1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)c2cc(-c3ccccc3)n(C)n2)Oc2ccc(cc2OC)CCC(=O)NCCC1 1704315966 GONVTKKHMQJZOW-IZEXYCQBSA-N 672.827 3.735 0 50 KHAA CC(C)C(=O)N1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1 1772816784 ASIOVZIVMWEFPW-SVEHJYQDSA-N 707.923 3.983 0 50 KHAA O=C(Cc1ccccc1)NCC(=O)N1CCc2nc(=NCc3cccc(Oc4ccccc4)c3)[nH]cc2C1 1857609879 VJTPGNHHVJQXES-UHFFFAOYSA-N 507.594 3.547 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2cn(C)nc2-c2ccccc2)CCNC(=O)COc2cc(ccc2OC)C1 1857698098 XIKZFPOXIGECOS-PSXMRANNSA-N 645.801 3.895 0 50 KHAA COCCC(=O)N1CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)c2cc(C)cc(F)c2)CC1 1875241640 VFPCPAJBXSYRTR-XMMPIXPASA-N 679.790 3.952 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)c1cc3c(OC)cccc3[nH]1)CCNC2=O 1875241869 XFPUMAKPZUOYBS-OAQYLSRUSA-N 637.697 3.586 0 50 KHAA C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)C1=O 2325878519 SBJSBNVFRZSGKM-VWLOTQADSA-N 551.401 3.572 0 50 KHAA O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1 1117736 UPEPXNZRICTYQP-UHFFFAOYSA-N 508.419 3.690 0 50 KHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1C 2836583 UZACYBKCTXMOQL-UHFFFAOYSA-N 579.464 3.809 0 50 KHAA CCCC[C@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 4544599 UXDPXZQHTDAXOZ-NEWHGAANSA-N 705.839 3.593 0 50 KHAA in-man CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 6163216 BFIDPAFMVVKSJG-DEOSSOPVSA-N 535.622 3.572 0 50 KHAA O=C1N[C@@H]2[C@H](CCCCC(=O)OCCCCCCNC(=O)c3cc(-c4cccs4)on3)SC[C@@H]2N1 95910941 KZZXSHXZDYGEDW-XJABCFGWSA-N 520.677 3.962 0 50 KHAA in-vitro CCOc1ncccc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CC(=O)N(CC)CC(=O)N[C@H]2C1 952862729 DMJPMLAQODFDTP-NSOVKSMOSA-N 572.662 3.593 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)CCc3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615692781 GRQRWHYNCBUCPU-WDYNHAJCSA-N 556.663 3.514 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8441755 SUKFWAXOMXHPFT-PGGUJSHWSA-N 504.999 3.842 0 50 KHAA COc1cc(C(=O)NCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccc(C)cc3)c2=N)cc(OC)c1OC 334158440 OCCWJZMVVNXFKD-UHFFFAOYSA-N 575.647 3.546 0 50 KHAA O=C1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCCOc2cccc(c2)CC[C@H]2CCCCN12 1857696906 QFFCWXPQNRQYJO-JOCHJYFZSA-N 514.644 3.635 0 50 KHAA COc1ccccc1-c1cccc(C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)c1 1857706710 OEOMCSACMWVPHA-UHFFFAOYSA-N 522.001 3.787 0 50 KHAA Cc1cc(-n2cc(CN3CCN(C(=O)c4ccc(N5C(=O)c6ccccc6C5=O)cc4C)CC3=O)nn2)ccc1Br 2325835438 LIWHEMLGYAPMCX-UHFFFAOYSA-N 613.472 3.932 0 50 KHAA COc1cc(F)c(CN2CCCCNC(=O)[C@@]3(CCCc4ccccc43)NC(=O)CN(CCC(C)C)C(=O)C2)cc1OC 2356133948 OVQVKRVBUYVEAJ-XIFFEERXSA-N 596.744 3.778 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C)CC2)c1)Cc1cccs1 20119149 SOBGGWPIEZIFQC-LJAQVGFWSA-N 518.727 3.960 0 50 KHAA COc1cc(CNS(=O)(=O)c2cccc3c(S(=O)(=O)NCc4cc(OC)c(OC)c(OC)c4)cccc23)cc(OC)c1OC 150353707 XMCUJGVSAKOMEV-UHFFFAOYSA-N 646.740 3.848 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccccc5Br)o4)[C@@H]3SC2)s1 150399697 WXVSYCYRIXCOJE-UWJYYQICSA-N 623.532 3.926 0 50 KHAA CC(C)CCN1C(=O)CCCN(C(=O)c2cn(C)c3ccccc23)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740720 WORBWAJHDCZPII-JOCHJYFZSA-N 546.716 3.700 0 50 KHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2nn(Cc3ccccc3)c3ncccc23)CCCN1 1875240111 ILWGJFPSIQJAEH-VWLOTQADSA-N 538.652 3.512 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)cc2)cc1 628113 WZYXAEVSRZIQAD-UHFFFAOYSA-N 538.047 3.578 0 50 KHAA Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)CC1 16285725 QBXZUXRAUIVAKE-UHFFFAOYSA-N 506.068 3.987 0 50 KHAA O=C(C[C@@]1(O)C(=O)Nc2cc(Br)ccc21)c1cccc(NS(=O)(=O)c2ccccc2)c1 170619976 RCJMCEQIYHTORS-QFIPXVFZSA-N 501.358 3.663 0 50 KHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221574556 KDZNBNNSMQHVIF-CBUXHAPBSA-N 504.970 3.953 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccsc2)C[C@H]1C 888088943 YGTNUCVZMRZMBO-ZHJPETKGSA-N 570.023 3.900 0 50 KHAA COC(=O)c1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090499 DJEQVHFRSSLUSC-QSYBJQNPSA-N 622.030 3.625 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)C3(COC)CC3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952866007 WBMLEKXNZTXBHN-NSOVKSMOSA-N 579.694 3.771 0 50 KHAA COc1ccccc1-c1noc(C2CCN(C(=O)C(=O)Nc3cccc(CN4C(=O)c5ccccc5C4=O)c3)CC2)n1 1875351589 BFRGXPGXSDTTFI-UHFFFAOYSA-N 565.586 3.886 0 50 KHAA COc1ccc2cc1OCCCN(S(=O)(=O)c1ccc(-c3ccon3)s1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940194894 ALJJCIDFDHOYJQ-SANMLTNESA-N 690.804 3.592 0 50 KHAA O=C(Cn1cc(NC(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1)NCc1ccco1 1062120 PSYLMFYMLVNUOE-VQTJNVASSA-N 513.480 3.902 0 50 KHAA Cc1ccn(CCC(=O)N(Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)C[C@H]2CCCO2)n1 14954478 BNBJAUGMBLLMLF-AREMUKBSSA-N 503.647 3.663 0 50 KHAA CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 71788180 OXEDICXRSSILSN-GOTSBHOMSA-N 510.587 3.757 0 50 KHAA in-vitro COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C/C=C/c3ccc(OC)cc3)C2)nn1 102652646 HVISMYWOCNAZFV-FAJVEGQNSA-N 543.546 3.737 0 50 KHAA O=C(N[C@@H](COc1ccccc1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O 1875343731 SIHWPDXMTCMFER-VWNXMTODSA-N 506.580 3.560 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCc1nc3ccccc3s1)CCCNC2=O 2356135155 RKBFCPSQMDJJBB-PMERELPUSA-N 633.775 3.692 0 50 KHAA O=C(NCCn1ccnc1)c1cc(NCc2cccc(-c3ccco3)c2)cc(S(=O)(=O)N2CCCC2)c1 14538644 WMJHHUFFCRFOCA-UHFFFAOYSA-N 519.627 3.970 0 50 KHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699904 KVPVJGHDFPBLQB-OWXSRONMSA-N 506.624 3.984 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 100035683 FHZQVUQHQIUSPM-PKZQBKLLSA-N 571.630 3.876 0 50 KHAA in-vitro CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccc(-c3ccc(OC)cc3)o2)C1 102391593 WIRHDLOCEZDWGL-SANMLTNESA-N 563.651 3.702 0 50 KHAA O=C(OC[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1 150662389 IMRLNFKFNFLWQF-ZYADHFCISA-N 812.748 3.973 0 50 KHAA C[C@@H]1CN(C(=O)c2ccc(CNC(=O)C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)cc2)C[C@@H](C)O1 1875350828 BIPJVGDAUPRKAQ-WOJBJXKFSA-N 538.608 3.643 0 50 KHAA CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H](C)[C@@H]1O 8214621 JLPDBLFIVFSOCC-XYXFTTADSA-N 576.727 3.681 0 50 KHAA biogenic,investigational COc1ccccc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 12547042 JTJOQMMFYBYTAZ-UHFFFAOYSA-N 514.047 3.888 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c(OC)c(OC)c2)c1O 253496619 XYDSYKLPSQADMM-IBGZPJMESA-N 584.622 3.941 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615710477 MGDZYALXKXOERA-IHLOFXLRSA-N 602.732 3.970 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)CCCc1ccc(F)cc1)CCCCNC2=O 1857706745 PIMDRYVRWWVNSV-WRORMCJSSA-N 777.891 3.633 0 50 KHAA O=C1NCCN(C(=O)c2ccc3c(c2)OCO3)CCCOc2cccc(c2)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]12 1875239974 BTXOATRGRYSQDC-SISBPESGSA-N 567.642 3.712 0 50 KHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1OC 3051637 PZGNZOGEACVUCQ-KRWDZBQOSA-N 506.795 3.815 0 50 KHAA CN1CCC(N(C)C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(Cl)c3)C4=O)CC2)CC1 11973456 LKFJDEBJYKBDIS-UHFFFAOYSA-N 509.050 3.905 0 50 KHAA COc1cccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(OC)cc3nc2N2CCOCC2)c1 12099124 CVXVOSSBLXWLTA-UHFFFAOYSA-N 532.641 3.744 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)cc1Cl 13896696 ITRBFMORAQBKHZ-UHFFFAOYSA-N 520.460 3.573 0 50 KHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cccc4nccnc34)C2)c1 14543768 SHGVZHFXGLSYAZ-RUZDIDTESA-N 510.594 3.751 0 50 KHAA CCOc1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5Cl)sc4n3)CC2)cc1 59560491 UHDUJXYNHZMHDQ-UHFFFAOYSA-N 510.019 3.828 0 50 KHAA O=C(Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1)c1ccccc1 204300675 MMIZOEMKWWGUGO-POHJQOBCSA-N 557.534 3.814 0 50 KHAA COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1c[nH]nc1C1CCCCC1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952856309 XOXMVLZHEFCQBG-PMERELPUSA-N 668.799 3.682 0 50 KHAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1357109743 TXLUZGFDBDQACL-LJAQVGFWSA-N 871.912 3.757 0 50 KHAA Cc1nn(C)c(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)CCc2ccc4c(c2)OCO4)CCCN3C(=O)c2ccccc2)c1Cl 1704339958 RSTPYUNKKUKERM-SVBPBHIXSA-N 677.202 3.598 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)COc2ccc(Cl)cc2C)CCNC(=O)COc2cc(ccc2OC)C1 1775983133 SFNTWXOWGAQXLK-UUWRZZSWSA-N 658.192 3.862 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc[nH]1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1875240413 RUOLNUDCMHPRDH-UHFFFAOYSA-N 513.598 3.743 0 50 KHAA CCc1ccc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2C)C(=O)NC)c2ccc(Cl)cc2)s1 2325865427 BTGANUGFDCYPLS-JTHBVZDNSA-N 534.103 3.765 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(F)cc5Cl)o4)[C@@H]3SC2)s1 2798182 KGENILPLYCDKQX-UWJYYQICSA-N 597.071 3.956 0 50 KHAA O=C(COc1ccccc1)Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 4124973 QFAJIDHGUBTOEX-UHFFFAOYSA-N 504.037 3.650 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 100596514 FRPQUUYXULHXTP-OFCKJYIJSA-N 530.602 3.674 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 100838690 HGVBCOUCQHHWPY-ZCCPQQFYSA-N 545.661 3.712 0 50 KHAA O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101728533 IATFPLVBITVLSQ-TWOQFEAHSA-N 510.397 3.791 0 50 KHAA O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1cc(-c2ccc(F)c(F)c2)on1 1775976136 JZOVESPDBDCVGJ-UHFFFAOYSA-N 506.512 3.503 0 50 KHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)CNC(=O)c2cc(Cl)ccc2Cl)CCCN1 2356161372 SAFJJXHAMQXENK-JOCHJYFZSA-N 505.446 3.573 0 50 KHAA COCc1c(C(=O)NCC2(N3CCOCC3)CCCC2)c(=O)cc(C)n1CCc1cccc(Cl)c1 20997628 ZMXBGQAHFYSAOX-UHFFFAOYSA-N 502.055 3.574 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 225518988 RWOUOOQJXSSANA-QHCPKHFHSA-N 515.385 3.971 0 50 KHAA COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2ccc(OC)cc2)N2C=Cc4ccccc4[C@@H]32)cc1 245310984 KVJDWPTYZIFSHS-YYGZZXRFSA-N 509.562 3.854 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3c(C)noc3C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088776 RCOMDGPURXEPNP-HJPURHCSSA-N 564.639 3.585 0 50 KHAA CCc1ocnc1C(=O)N1CC[C@H]2OCc3cccc(c3)Oc3ccc(cc3OC)CCC(=O)N(CCCOC)CC(=O)N[C@H]2C1 952862439 KEYLDHMGNBJKPS-XTEPFMGCSA-N 634.730 3.765 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccc(SCCO)cc3)CC[C@H]1OCc1cccc(c1)O2 952863476 ACBSPNRSKSUJAL-XZWHSSHBSA-N 619.740 3.964 0 50 KHAA CC(C)CC(=O)N1CCCN(Cc2ccc3c(c2)OCCO3)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)C1Cc2ccccc2C1 1704343409 BYJUHJWXFVBRJZ-CONSDPRKSA-N 616.803 3.819 0 50 KHAA CCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1857672582 GKDDCPWAYYAKHP-CPJSRVTESA-N 596.779 3.889 0 50 KHAA COc1ccc2cc1OCCN(C(=O)C1CCN(C(C)=O)CC1)CCCCN(C(=O)CCn1cnc3ccccc3c1=O)CCCn1ccnc1-2 2100533716 WXGGRFHXLRTQAW-UHFFFAOYSA-N 697.837 3.837 0 50 KHAA CNC(=O)C[C@H](NC(=O)c1ccc([C@@H]2C[C@H](OC)CN(C(=O)[C@@H]3CCCN3C(C)=O)C2)cc1)c1cccc(C(F)(F)F)c1 2325868639 DSRPXYZTIINBAD-BDGPUAICSA-N 602.654 3.654 0 50 KHAA CCn1c(SCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)nnc1-c1cc(C(F)(F)F)n(C)n1 2800519 PQIFKTOZEPXQID-UHFFFAOYSA-N 525.524 3.786 0 50 KHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O 12245908 DJVWFBWSNJVXGW-SAGWHXFDSA-N 515.610 3.686 0 50 KHAA Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn([C@H](C)OC(=O)C(C)C)n2)cc1)[C@@H]1CCCNC1 219162387 WIRFGLSNTOSWHI-NZQKXSOJSA-N 557.659 3.561 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(S(=O)(=O)c2cccc(Cl)c2C)CCNC(=O)COc2cc(ccc2OC)C1 1857704027 AGQJCWRZORKKRV-JGCGQSQUSA-N 664.221 3.645 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857709021 ZXBCFVKKFKAZFY-YTTGMZPUSA-N 649.752 3.850 0 50 KHAA CCN1CCN(C(=O)CCc2c(C)nn(C)c2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724155 NYFDAJPTNXPYAE-RUZDIDTESA-N 649.837 3.631 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc(S(C)(=O)=O)cc4)C3)[C@@H]2CCCC(=O)N1 1875240408 RNYUTQRFBPAEJL-MTNUWKHNSA-N 545.746 3.510 0 50 KHAA O=C(O)c1cnc([C@H]2CCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)nc1 2325869513 RFJQXACLASFPIS-LJQANCHMSA-N 531.388 3.715 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1 2915249 YWHXJXXVLLSJIS-JYWRCUDFSA-N 519.406 3.819 0 50 KHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)cc1 17545346 AEJKFMZISYFLLE-UHFFFAOYSA-N 543.552 3.616 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 38535714 HCIYZCVSPKOWKO-QFIPXVFZSA-N 521.599 3.544 0 50 KHAA COc1cccc(C(=O)N(Cc2cc3c(OC)ccc(OC)c3nc2N2CCN(C(C)=O)CC2)C[C@@H]2CCCO2)c1 102584065 RXQZRXINTCQHHS-VWLOTQADSA-N 562.667 3.751 0 50 KHAA N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 150660443 YQUHACPEXSVYDL-WKHSNOJSSA-N 753.900 3.551 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3cccc(-n4cccn4)c3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952862771 QTANKQSCHHEAPO-VBTAUBHQSA-N 639.753 3.980 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)CCCCc3ccccc3)C[C@H]2C(=O)N1 1704324418 PIVKNPPPXFACFF-XWOOJMLESA-N 689.898 3.775 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1857706785 QTMMEFHEWKRVNW-ZEQRLZLVSA-N 653.875 3.821 0 50 KHAA Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCO[C@H](C)C2)n1Cc1cscc1C(F)(F)F 1875343295 HEQCUCUUITYBPS-CYBMUJFWSA-N 514.599 3.900 0 50 KHAA Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)c3ccccc3OC(F)F)C[C@@H]1NC2=O 2356162029 UTCMULOPZFJZLR-ZCYQVOJMSA-N 565.573 3.697 0 50 KHAA CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 822115 VTSHHBVTDCNOCW-UHFFFAOYSA-N 500.598 3.787 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2916399 VBKDQAGVGZOXHO-ZMUHTPIZSA-N 533.831 3.920 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 2997044 HVRVOOITCMJRPR-JAORQVBISA-N 545.480 3.988 0 50 KHAA Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NC4CCCC4)cc32)c(C)c1 8596263 WWOFASHEXINCFM-UHFFFAOYSA-N 514.582 3.732 0 50 KHAA CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 102575365 DWPFQWHIYOVPDL-NRFANRHFSA-N 538.695 3.565 0 50 KHAA COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415496 LUWPHSCLUGZDGE-XHCCPWGMSA-N 521.522 3.811 0 50 KHAA biogenic CN1CC(=O)N[C@H]2CN(C(=O)c3ncoc3C3CC3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952862589 PFQLNNHOUMTCBG-IZZNHLLZSA-N 558.635 3.665 0 50 KHAA CCCCCN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772703467 XGXJNSKKVGZSBX-SVBPBHIXSA-N 507.631 3.536 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)[C@H](O)C2CCCCC2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857702552 NPSQECXSHQZRAQ-SUYBVONHSA-N 640.753 3.821 0 50 KHAA O=C(NCCC(=O)N1CC(O)(CCc2cn(-c3ccc(Cl)c(Br)c3)nn2)C1)NC12CC3CC(CC(C3)C1)C2 2325831971 WAXOZIKARRJZQG-UHFFFAOYSA-N 605.965 3.847 0 50 KHAA CCNC(=O)c1cccc(CN(C(=O)[C@@H]2CCCO2)[C@H](C(=O)Nc2ccccc2OC)c2ccc3ccc(O)nc3n2)c1 2325839279 OBIWDZZEEUVKNT-XCZPVHLTSA-N 583.645 3.981 0 50 KHAA CC(C)Oc1ccc(CN2CCNCC2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O 210903750 XGKULGPEBBYKCA-UHFFFAOYSA-N 645.204 3.955 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 245329117 XPYVIZGEBVODKI-AZTPLLCYSA-N 529.678 3.887 0 50 KHAA COC(=O)CCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253414278 WYPOOWVGCOBRAW-DEOSSOPVSA-N 597.709 3.905 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952865615 SYYIPQVIMDUWPY-NSOVKSMOSA-N 560.651 3.986 0 50 KHAA CCc1nc(C)c(CN2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)c3ccc(cc3)C2)[nH]1 1704302742 AWWCMPLXCWETPN-URFPSXGRSA-N 687.886 3.578 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)c3cccc(F)c3F)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1 1704326795 NBTIGXSNTLTILF-YRVWTACLSA-N 829.946 3.542 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857707482 UTXQMQCXAXIMBI-QFIPXVFZSA-N 514.644 3.650 0 50 KHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)Cc1ccc(-c2ccccc2)cc1 1857739027 ADUCSJUEHAYURE-RRPNLBNLSA-N 511.622 3.893 0 50 KHAA CCOc1cc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)ccc1OCC(=O)N1CCCCC1 1875255109 VSKZHMZCKKUKBX-UHFFFAOYSA-N 507.631 3.645 0 50 KHAA CCOC(=O)C1(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)CCN(C(=O)c2ccccc2OCc2cn3cccc(C)c3n2)CC1 2325831281 CWAFEVUAGYBQBU-UHFFFAOYSA-N 749.877 3.843 0 50 KHAA C[C@H](NC(=O)CCC(=O)NCC(=O)c1cc2c(s1)CCCC2)C(=O)c1ccc(Br)cc1 2325851012 NAXGTYQGLUWBMT-AWEZNQCLSA-N 505.434 3.856 0 50 KHAA CCOC(=O)C1=C(CN(Cc2cccnc2)C(=O)c2cccc(F)c2)NC(=O)N[C@@H]1c1cccc(F)c1 12412627 DHAZGJKLRWCOGA-XMMPIXPASA-N 506.509 3.874 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3cc(C)nc4ccc(Cl)cc34)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704319980 ZYOTYVABHQYXJA-KMRXNPHXSA-N 608.139 3.522 0 50 KHAA Cc1ncncc1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772818092 ZCLHKLKASRXGHW-NVQXNPDNSA-N 646.799 3.501 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccccn2)CCNC(=O)COc2ccc(cc2OC)C1 1857699092 HNYFZOBMJAXQJS-JGCGQSQUSA-N 582.742 3.526 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc(C)c3[nH]c(=N)sc3c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533527 TYKUYHPZHGZVGR-SANMLTNESA-N 667.792 3.658 0 50 KHAA CCOC(=O)c1ncoc1CNC(=O)[C@@H](C1CCC2(CC1)CC(OC)(OC)C2)N(C(=O)CCCNC(=O)C1CC1)[C@H]1C[C@@H](OC(F)F)C1 2325850551 BCARNHDPLDCNCZ-QSEAXJEQSA-N 682.762 3.701 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(Cc1[nH]nc3ncccc13)CC(=O)N[C@H]2C(C)C 2356136575 ZXMJYAWAEXAGHC-ZHCYEPILSA-N 655.785 3.872 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2cnn(Cc3ccccc3)c2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356138340 JSTFTYBBNMRXBZ-VWLOTQADSA-N 632.725 3.722 0 50 KHAA C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O 34109427 CUDQRGCYJUHPER-KXVAGGRESA-N 504.708 3.974 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)nc4cc(C)ccn34)C[C@@H]1NC(=O)CN(C)C2 952864531 XAJAVLGLILRLBG-LSYYVWMOSA-N 569.662 3.723 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)Cc3cnc4c(C)cccn34)CC(=O)N1CC2 1704323868 IDUFWRYHNPCUCQ-YTTGMZPUSA-N 584.673 3.614 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccc(Cl)cc4)no3)CCSCC2)o1 1776111547 DVOQUYRLWSADNO-SFHVURJKSA-N 582.100 3.804 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)C(C)C)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857706993 VNUCPOOBIMANHR-HVNZXBJASA-N 715.848 3.743 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3noc(C4CCCC4)n3)cc(c1)-n1ccnc1-2 1857725819 OGUWCBRHLDGTND-UHFFFAOYSA-N 528.569 3.527 0 50 KHAA CC[C@H](C)c1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1 9972539 HSIJCMRKJVSZBX-INIZCTEOSA-N 509.607 3.865 0 50 KHAA COc1cc(OC)c([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888090185 HRWINWZKZZUYQF-PPQRUJIESA-N 654.072 3.864 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)CCc3ccncc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952857246 BMRKBAXJZVCESR-IOWSJCHKSA-N 644.769 3.929 0 50 KHAA O=C(CCc1cccnc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952862407 JDOWSEIRAUBSEC-IGYGKHONSA-N 534.620 3.847 0 50 KHAA O=C(O)COc1ccc(Cl)cc1CN1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772701757 MRYIBKYBVDOUGY-JDXGNMNLSA-N 636.101 3.663 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(N3CCCC3=O)cc1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772713370 KJRITBNJVMSFKB-MHZLTWQESA-N 612.683 3.716 0 50 KHAA O=C1CN(C(=O)c2csc3ccccc23)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1 1857740596 LQQJHENTMDRKBH-NDEPHWFRSA-N 637.766 3.699 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cnn(-c5ccccn5)c4C)C3)CN1C(=O)CC2 2356133828 GOFPMCDOQWUQDC-BUAQGSAMSA-N 628.774 3.748 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(C)cc2)cc1OC 839935 IWXUENMMZBLNFC-UHFFFAOYSA-N 550.637 3.644 0 50 KHAA COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2979712 DGRNSISICVTODQ-UHFFFAOYSA-N 516.572 3.564 0 50 KHAA C[C@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 12380905 IYVXJVVIUYHDPF-HXUWFJFHSA-N 523.611 3.745 0 50 KHAA CCN1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc4ccccc34)C2)CC1 102084215 OMDJAJTZWXIFCI-PXJZQJOASA-N 528.697 3.944 0 50 KHAA COc1cc(CN(C(=O)Cc2ccc(N3CCNC3=O)cc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 102439292 DLMXSQBVSDVGCS-VWLOTQADSA-N 591.734 3.851 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCCOC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252527632 DAWRLKNRIOIVCW-JPYJTQIMSA-N 555.672 3.595 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3cc4c(cc3OC)OCO4)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952862602 PHKZUQAKTDWZRV-CMVGPNDKSA-N 647.725 3.532 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CCn3cccn3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952863810 VOUCSVGBUSCSIS-VMPREFPWSA-N 589.693 3.631 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CN2CCCCC2)CCCNC(=O)c2csc1n2 1772816966 CDAHLCUQSTUJIV-FIPFOOKPSA-N 651.859 3.575 0 50 KHAA CCOc1ccc(CCn2c(-c3ccccc3)c(C)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC 9060370 XTVCPKMXBIPGRA-UHFFFAOYSA-N 501.587 3.702 0 50 KHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14753853 RZGVGLUAHWENNC-IEBWSBKVSA-N 519.602 3.969 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4ccc5c(c4)OCO5)C3)cc2)CC1 20774970 NINXJGWXOQMZRY-JOCHJYFZSA-N 509.603 3.621 0 50 KHAA Cc1noc(C)c1CC(=O)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 20919481 TWXLJQAOKVJXAV-MHZLTWQESA-N 517.674 3.864 0 50 KHAA COc1cc(CC(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)cc(OC)c1OC 952863464 JOMFBEJNMRYYMO-RRPNLBNLSA-N 617.699 3.744 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cc(C)on3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615708058 FXPWPDNPZRZKAM-SXOMAYOGSA-N 578.666 3.552 0 50 KHAA COc1ccc2cc1OCCCN(Cc1cccnc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775977810 MKJBZBFKFOCSJN-AREMUKBSSA-N 569.662 3.682 0 50 KHAA COc1ccc2cc1OCCN(Cc1cccnc1N)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857726548 WOSBESBIEHRVAO-UHFFFAOYSA-N 526.641 3.752 0 50 KHAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20214511 BVIJDJPFADWCBG-QGZVFWFLSA-N 503.625 3.736 0 50 KHAA Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 59620952 WLOPDCYPYVFVLK-UHFFFAOYSA-N 528.030 3.955 0 50 KHAA COC(=O)C[C@@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1cc2cccc3c2n(c1=O)CCC3 263585012 DDXXKORQOWXPNM-XMMPIXPASA-N 586.641 3.877 0 50 KHAA biogenic COc1ccccc1CCC(=O)N1C[C@@H]2NC(=O)CN(C)Cc3ccc(OC)c(c3)Oc3cccc(c3)CO[C@H]2C1 952863048 AVPIHIVBNNFVSP-YZNIXAGQSA-N 559.663 3.787 0 50 KHAA CCn1nc(C(C)C)cc1C(=O)N1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1 1704321475 QCKSSGINMHVVQB-UKOABYEESA-N 699.897 3.956 0 50 KHAA COCC1(CCN=c2[nH]cncc2C(=O)NCc2cc(Cl)c(I)cc2OC)CCC1 1875361064 OPZPCEDPOKAXCU-UHFFFAOYSA-N 544.821 3.714 0 50 KHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3coc4c3C(=O)CCC4)C2)c1 14532670 PMRSYHNNWLYQOQ-DEOSSOPVSA-N 516.594 3.920 0 50 KHAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 59627196 YFZGLNXRCNRAOX-UHFFFAOYSA-N 533.485 3.535 0 50 KHAA CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 252540181 OVHLXQDNXUCYJG-BTYSJIOQSA-N 652.770 4.500 0 50 KHAA CC[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 504671872 KUQWGLQLLVFLSM-CMWVUSIZSA-N 757.951 3.895 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 888090004 VTIRCRXBUYWTGW-AYUPETMSSA-N 610.019 3.553 0 50 KHAA CCCn1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OCC)cc(c4)C(=O)N(C)CC(=O)N[C@@H]3C2)c(C)n1 1616108680 IQFCKEWAFHUZPA-WDYNHAJCSA-N 589.693 3.794 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc(C3CC3)nc3ccccc13)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704321304 IDUWHEIMBIGVIQ-WJOKGBTCSA-N 610.715 3.776 0 50 KHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccco4)no3)c2o1 1772491403 WGQWTJKNUAEWQH-SFHVURJKSA-N 537.550 3.839 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cccc(F)c1F)C2 1772702848 DVCFIKDBEHGUPL-AREMUKBSSA-N 649.695 3.610 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)CN1CCc3ccccc3C1)CCCC(=O)NC[C@@](CC1CC1)(C(=O)NCc1nc3ccccc3n1C)C2 1875251650 JNBZHOITLAPEBF-QLKFWGTOSA-N 763.940 3.519 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 1187463 YMAXUHFJORDAQI-PNZYDNNZSA-N 517.607 3.605 0 50 KHAA O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(C(=O)O)cc4)C5=O)cc3C2=O)cc1 2027955 SZSLBMJOAGIDNE-UHFFFAOYSA-N 560.474 3.915 0 50 KHAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC 2878089 IKZMRTHPEQXSCD-UYAOXDASSA-N 509.657 3.978 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 6226421 FGJCKDZFEFGXMR-RQLGBQGVSA-N 573.465 3.587 0 50 KHAA COC(=O)CCCCCNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253395961 ARUUKXUVKKDUAW-MBSDFSHPSA-N 583.682 3.513 0 50 KHAA biogenic Cc1c(C)[n+]([O-])c([C@H](c2cc3ccccc3nc2N(C)C)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587601 IWFPJTTUMRALSJ-XMMPIXPASA-N 528.609 3.985 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CN1CCCCC1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857699228 IPGCIXUESINGID-DODOAAEWSA-N 770.928 3.573 0 50 KHAA O=C(Nc1cnc2ccc(Br)cc2c1)C(=O)N1CCC(NC(=O)c2ccc(Br)o2)CC1 1875351605 BVLSPHNKSVHKID-UHFFFAOYSA-N 550.207 3.712 0 50 KHAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 2050024733 CNXUZDQBDKTASE-LJQANCHMSA-N 505.662 3.534 0 50 KHAA C[C@@H]1CN(C(=O)c2cccc(Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)c2)CCN1c1cc(N(C)C)ncn1 2325831348 FHLICQURAMEGLV-MRXNPFEDSA-N 612.483 3.823 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3c(-c4ccccc4)ccnc3C)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356162710 PRRFJWBEDGYGRZ-SMCANUKXSA-N 622.678 3.785 0 50 KHAA COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1 14970387 OZSZELOMMMKWTM-HHHXNRCGSA-N 508.626 3.960 0 50 KHAA COC(=O)C[C@H](c1ccc(SC)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225428423 XNHPSQKIKXNIER-ZWCUEREDSA-N 522.623 3.543 0 50 KHAA biogenic COc1cc(NC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470730 BPLYWJQLJBSZTK-QGZVFWFLSA-N 529.542 3.866 0 50 KHAA CCCn1cc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)c3ccc(cc3)C2)c(C)n1 1704330026 UBQXPIWXBLUQRQ-DWGXZPSZSA-N 715.896 3.539 0 50 KHAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[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)O[C@]12CC[C@@H](C)CO2 1772820023 WXMARHKAXWRNDM-QRYFKREOSA-N 576.771 3.538 0 50 KHAA O=C1NCCN(C(=O)c2cncc(F)c2)CCCOc2cccc(c2)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]12 1875240436 CTUIHKSOFBTXLN-JFLQFVQQSA-N 542.611 3.517 0 50 KHAA O=C(c1cccc(Cn2ccc(C(F)(F)F)n2)c1)N1CCO[C@H](c2cn(-c3ccc4nc[nH]c4c3)nn2)C1 2325853585 VTIAEUQLUPLURK-QFIPXVFZSA-N 522.491 3.621 0 50 KHAA O=C([C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386907 LAHSREHZVZNJHJ-XPSQVAKYSA-N 788.854 3.799 0 50 KHAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@@H]2CCCN21 245247818 XVLANHLWJJOTKO-DWKCODDLSA-N 500.780 3.842 0 50 KHAA CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCc1c[nH]c3ccccc13)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1775969177 WQJKTDRTGLBKGK-OYCGUKPQSA-N 535.648 3.812 0 50 KHAA COc1ccc2cc1OCCN(S(=O)(=O)c1cnn(C)c1C)CCCCN(C(=O)c1cc3c(nc1OC)CCC3)CCCn1ccnc1-2 1940195631 SZIJUNHJXGUXCM-UHFFFAOYSA-N 677.828 3.889 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc4ccccc4c3)C2)cc1 12166778 IYNIYFUQMTUOMN-RCXJIHSJSA-N 510.681 3.887 0 50 KHAA CCn1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 13959695 FUBNQLDDXDNITQ-JDCXBEBJSA-N 504.015 3.744 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@@H]3SC2)s1 150385911 LPDOFRDFUJHKKS-IERDGZPVSA-N 616.596 3.719 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252537261 KURPDORKXWBTDI-AREMUKBSSA-N 615.731 3.799 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[C@@H]21 253406755 JFJIELREPXLGPS-YOLRXJNRSA-N 546.668 3.980 0 50 KHAA biogenic N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1cccc(Br)c1 334158299 FMJYTVZVKDQINZ-UHFFFAOYSA-N 550.438 3.974 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)CCCNC(=O)c2csc1n2 1772818142 NBYUGFJLNUIFRI-SVEHJYQDSA-N 737.930 3.798 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCc3cc(=O)n(C)c(=O)n3C)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443266 BSHQEKKUJZFASF-NBGIEHNGSA-N 661.708 3.544 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccc(-n3ccnc3)cc2)CC1=O 2356134647 WHZHEMIHZGKTKF-UUWRZZSWSA-N 584.765 3.807 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@@H]1c1ccccc1Cl 659581 DJRTVLRFQRPAQK-QWSHFYNQSA-N 507.793 3.807 0 50 KHAA O=C(O)CC[C@@H](NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 100813747 VALXZLYABQRCIW-KAYWLYCHSA-N 590.629 3.898 0 50 KHAA COc1ccc(C[C@]2(CCc3ccccn3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1OC 16293262 QAPKFMPSMIQBCP-MUUNZHRXSA-N 503.555 3.861 0 50 KHAA C[C@@]1(CO)CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@]1(C)CO 43205342 JUOWWGNRWRLBSV-MEKGRNQZSA-N 619.097 3.994 0 50 KHAA in-vitro CCOP(=O)(CCOCCOCCOCCOCCOCCP(=O)(OCC)OCC)OCC 96308239 GAJCGHAUFHRSDD-UHFFFAOYSA-N 522.509 3.602 0 50 KHAA in-vitro COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc4c(c3)CCCO4)C[C@@H]1OCc1cccc(c1)O2 952857806 OZSMGZZMPNRRQZ-CDZUIXILSA-N 644.725 3.672 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2nnc3n2CCCCC3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704126 FDQPPLCXKFMHBG-VWLOTQADSA-N 663.751 3.512 0 50 KHAA CCc1noc(C)c1C(=O)N1CCCNC(=O)[C@H]2CN(Cc3ccc(F)cc3OC)C[C@@H]2c2cccc(c2)OCC1 1875239864 KCOGASVQHMHKAS-FTJBHMTQSA-N 564.658 3.950 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2cc(-c3ccsc3)[nH]n2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356134302 IUARBQJEOOMQQW-NRFANRHFSA-N 624.727 3.929 0 50 KHAA CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 1174329 QYBNPUHCGFFZDG-UHFFFAOYSA-N 513.641 3.939 0 50 KHAA CCCCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1538588 CQVJTTOZTTVVBK-UHFFFAOYSA-N 510.602 3.524 0 50 KHAA in-vitro CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 150391936 AQHSLNROTRXCJZ-GLSNPSABSA-N 633.606 3.779 0 50 KHAA COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)OCC(=O)Nc1ccccc1OC)C2=O 150394166 PECBDCCBVCCEKH-MUUNZHRXSA-N 665.655 3.889 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3cc4c(nc3O)CCCC4)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616107007 DAERHUONRFISIL-IHLOFXLRSA-N 598.700 3.779 0 50 KHAA COc1ccccc1-c1noc(CCCC(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)n1 2100532820 BIRMUSPJCYLRQV-MUUNZHRXSA-N 657.772 3.890 0 50 KHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1OCCO 16448306 OXZDMXFWCYZSRN-FQEVSTJZSA-N 506.422 3.650 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)C3CCN(C(=O)C4CCCC4)CC3)C[C@@H]1NC(=O)CN(C)C2=O 952857046 HGLDZUWSBCPQPS-JDXGNMNLSA-N 602.732 3.514 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952867105 IPUDOKJKYLGWCI-URLMMPGGSA-N 588.705 3.580 0 50 KHAA CCOC(=O)c1c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)sc(Cc2ccc3c(c2)OCO3)c1C 952961953 VDFIADCDJCYFLC-UHFFFAOYSA-N 549.561 3.997 0 50 KHAA COCc1nc([C@@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)c2ccc(OC)cc2)n[nH]1 1776111771 PCORMXPKEYMXMI-NDEPHWFRSA-N 587.677 3.757 0 50 KHAA CS(=O)(=O)c1cc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)ccc1Cl 2325870713 LTJLPWJFRKRMGY-UHFFFAOYSA-N 516.178 3.807 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1cccc(OC)c1 708759 MZBXHZXWZGBXHK-LWUPDDLQSA-N 544.585 3.765 0 50 KHAA O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccc2c(c1)OCCO2 2879482 JMJTXSQJOQBOFK-UHFFFAOYSA-N 500.960 3.880 0 50 KHAA O=S(=O)(NCCN1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1Cl 231430311 CMDOCZIDJFHPCC-UHFFFAOYSA-N 547.313 3.585 0 50 KHAA O=C1[C@@H]2[C@H](CCS(=O)(=O)c3ccccc3)[C@@H]3C[C@@H]4[C@@H]5[C@H]6C[C@@]4(S(=O)(=O)c4ccccc4)[C@@H]1[C@@H]6[C@H]2[C@@H]35 247703121 BDGOYPZTCYTJMT-BVPPJJAQSA-N 508.661 3.656 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc4c(c3)OCO4)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616111603 NSZIMJLXAPIUFZ-IZLXSDGUSA-N 617.699 3.984 0 50 KHAA COc1cc2ccc1OCCCN(C(=O)C[C@@H]1CCC(=O)N1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775980566 ZUUATLNKVHFPAB-LSYYVWMOSA-N 670.767 3.544 0 50 KHAA Cn1c(C2CC2)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2F)c(=O)n1-c1ccccc1 2325876217 NJTJDOXAKVKQCD-QHCPKHFHSA-N 534.613 3.721 0 50 KHAA CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c(C)c(C(=O)N(C)C)sc21 2956862 FMNJHHJTRVBPAH-UHFFFAOYSA-N 562.648 3.602 0 50 KHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)c1 6243437 SVMOSFMYAUQLJB-OGRZUZBBSA-N 511.603 3.891 0 50 KHAA Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)nn1CC(=O)NCc1ccco1 12845848 HKWJGTZIVNVBMJ-UHFFFAOYSA-N 513.436 3.675 0 50 KHAA Cc1nc(Cl)ccc1Cn1cc([C@@H]2COCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)s2)nn1 2325843199 YPTOUXVYSXAPBU-MSOLQXFVSA-N 535.457 3.603 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCCNC(=O)[C@@]2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1 2356139491 YWYFXFSJARQJNM-UMSFTDKQSA-N 606.812 3.676 0 50 KHAA COc1ccc(OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 1204488 AHIUPFNEFIVMFW-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2289403 MPVNZYCZEUIMSE-CBYYHRJHSA-N 506.624 3.939 0 50 KHAA CC[C@H](Sc1nnc(NC(C)=O)s1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 9408705 JFRPNZIQIILBKR-ZDUSSCGKSA-N 513.468 3.753 0 50 KHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14753855 RZGVGLUAHWENNC-PKOBYXMFSA-N 519.602 3.969 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C 20602341 VOCOFENPNQQEHE-AQIZGWBQSA-N 515.639 3.917 0 50 KHAA CCc1ccc(CN2C[C@@H](n3nnc(C(=O)OC)c3C(=O)OC)C[C@H]2C(=O)Nc2cccc(SC)c2)cc1 102669568 FDOLQNZQMWZTNX-UNMCSNQZSA-N 537.642 3.590 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc(Br)cc1 226930527 XXIGMZDLNOQPQR-KCXPTXFHSA-N 531.204 3.643 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C)on3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952861890 FXPWPDNPZRZKAM-RRPNLBNLSA-N 578.666 3.552 0 50 KHAA O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)[C@@H]1CCCc2sc(=Nc3ccccc3)[nH]c21 1875351496 YCMAPCHELDYYII-JTHBVZDNSA-N 597.763 3.979 0 50 KHAA COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1OC 16294337 LUDPBZLGLHLJLB-UHFFFAOYSA-N 519.019 3.573 0 50 KHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1 59620926 BJYQXBSBJARXOS-UHFFFAOYSA-N 543.667 3.947 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 150357281 BFPUTOLDOXKQRH-UIHGZKEASA-N 622.291 3.758 0 50 KHAA COc1ccc([C@@H](CC(=O)NCCn2ccc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263587583 IPHSPIDULNAANR-HXUWFJFHSA-N 506.555 3.973 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)Cc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615705871 IPUDOKJKYLGWCI-WDYNHAJCSA-N 588.705 3.580 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)Cc3cccnc3)CCCNC2=O)N(C(=O)c2ccccc2SC)C1 1704323285 FREFBTGPDQETSM-XCZPVHLTSA-N 659.809 3.575 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CC2CC2)CCCNC(=O)c2csc1n2 1772817331 KOTGMDKEYRNINM-LVXARBLLSA-N 608.790 3.889 0 50 KHAA Cc1c(N(C)S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)ccc2Cl)c(=O)n(-c2ccccc2)n1C 2325876077 KAWYCIWFBPSKQJ-UHFFFAOYSA-N 566.083 3.861 0 50 KHAA COc1cc(OC)cc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@@H]2CCCO2)c1 15068210 KFGSBZOYWQAVMY-DEOSSOPVSA-N 521.614 3.919 0 50 KHAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)C3CCCCCC3)C[C@@H]2Oc2ccc(cc2)CN1 1772703005 FOZJRHWEXXTRJA-VMPREFPWSA-N 561.679 3.843 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CCc2cc(Cl)no2)CCNC(=O)COc2ccc(cc2OC)C1 1857688821 GEFUMFRAAIYVAG-YTTGMZPUSA-N 649.185 3.731 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc3ncccc3c2)CCNC(=O)COc2cc(ccc2OC)C1 1857703507 SMJXXOLHUYNUFG-PGUFJCEWSA-N 630.742 3.683 0 50 KHAA Cc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)N(C)c3ccccc3)c2=O)cc1C 2956831 LRCVJRFRXYEGBO-UHFFFAOYSA-N 504.612 3.504 0 50 KHAA COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(N3CCOCC3)cc2)ccc1O[C@@H]1CCOC1 11913302 SHPWLIHAIYTTPN-AREMUKBSSA-N 503.599 3.937 0 50 KHAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1OC 105876838 QSIDVCLVXSBIIK-SFHVURJKSA-N 520.822 3.744 0 50 KHAA CN(CCN(C)c1ccc(S(N)(=O)=O)cc1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 1875313430 NVOPMLOMYTWMLU-UHFFFAOYSA-N 532.670 3.524 0 50 KHAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 1466553 JTZUKTHWMYGGAT-UHFFFAOYSA-N 502.596 3.967 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1Cl 2879108 TWEODZUMVQTJIT-UHFFFAOYSA-N 502.976 3.949 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2913226 OBORMRQPFNPBJF-QARYAGPDSA-N 528.586 3.689 0 50 KHAA Cc1n[nH]c(C)c1CCN1C(=O)c2cccc(N3CCN(C(=O)Cc4c(F)cccc4Cl)CC3)c2C1=O 12246819 HULIFIJMYYKJQW-UHFFFAOYSA-N 523.996 3.549 0 50 KHAA CCOC(=O)c1sc(NC(=S)Nc2ccc(N3CCOCC3)c3nonc23)c(C(=O)OCC)c1C 16345762 ZHHDIEZYRNSAMA-UHFFFAOYSA-N 519.605 3.592 0 50 KHAA COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3 118228002 IVROMYPOGKZNLP-FDOFPDFBSA-N 554.644 3.717 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C[C@H]1C 888088470 BEAYLDNBJYAFTR-VOZGCOFFSA-N 654.072 3.864 0 50 KHAA CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1127537 QUIOLHNTPQKMHH-UHFFFAOYSA-N 508.387 3.994 0 50 KHAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1 20481931 SVDROTLGFZLTFC-UHFFFAOYSA-N 507.612 3.791 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 244773962 PJLKIVGZOCUNIT-OQVKNVBVSA-N 577.431 3.645 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OC)c2OC)C[C@H]1C 888089183 NIZZQMDTDLTDNN-PPPMQJFDSA-N 624.046 3.856 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccc(OCc3ccccn3)cc1)CCCNC(=O)[C@@H](C)NC2=O 1704337278 YXDSKYVCVLCTHX-RUZDIDTESA-N 597.720 3.670 0 50 KHAA COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)CCC(=O)N(C)C)c(N3CCOCC3)nc2c1 19143815 HRUXJJZYBJPAIG-UHFFFAOYSA-N 522.621 3.659 0 50 KHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)NCCc5ccccc5F)C4)c3C2=O)CCO1 39359964 METGDJBUEGSLHG-SFTDATJTSA-N 507.606 3.955 0 50 KHAA CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1-c1ccc(C)cc1-n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC 195816129 BZVZVGLAIFTNGR-UHFFFAOYSA-N 746.835 3.869 0 50 KHAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 245325686 HGVOGCMCCHQBNI-ROVDASJOSA-N 613.411 3.923 0 50 KHAA C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O 253697220 AHHKCKIAGSAXCR-RRRZDJKESA-N 758.814 3.732 0 50 KHAA biogenic COCCN1CC(=O)N[C@H]2CN(C3CCCCC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952867822 SECSOLYNJABGAU-FIBWVYCGSA-N 565.711 3.927 0 50 KHAA CC(C)n1cc(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)CCS(=O)(=O)c3ccccc3)N(C(=O)c3ccccc3)CCC2)cn1 1704338216 PDKSJIZTCWNSGF-CDZUIXILSA-N 662.857 3.542 0 50 KHAA Cc1ccc(C)c(CC(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)c2cc(C)on2)CCCN3C(=O)c2ccccc2)c1 1704341204 YQYKZTJXJVGYJY-JDXGNMNLSA-N 599.732 3.697 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)C2C(C)(C)C2(C)C)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818067 YIYXZRMGKQXZHV-RDPSFJRHSA-N 620.776 3.912 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2c[nH]nc2C2CCCCC2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100532926 MKPRQXNLCDZHRD-HHHXNRCGSA-N 589.741 3.893 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)/C=C/c1ccccc1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533254 HPSBQMQUIPRIGJ-NRZVBSRUSA-N 573.694 3.530 0 50 KHAA C[C@@H]1NC(=O)CNC[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356138706 QGJOEMDFZDRZPQ-WMQCIHAUSA-N 560.705 3.565 0 50 KHAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 12190323 KQRXMQHZFKMXQE-HHHXNRCGSA-N 534.657 3.817 0 50 KHAA CN1CCC(N2CCN(C(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)CN3Cc3cccc(F)c3)CC2)CC1 15003561 DRWXYEVSZOOCLD-SXOMAYOGSA-N 514.686 3.938 0 50 KHAA CCOc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5ccc(F)cc5)cc4)CC3)C2=O)c1 15321395 DFIILJKWLOWXBI-AREMUKBSSA-N 501.558 3.910 0 50 KHAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 20220615 NNIJMVJFXWSTJS-UHFFFAOYSA-N 511.575 3.826 0 50 KHAA CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C 49823175 UQCSETXJXJTMKO-UMURLBKASA-N 653.858 3.543 0 50 KHAA biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1OC 59626647 HZMITRRUPLAXTP-UHFFFAOYSA-N 559.666 3.566 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(-c4nc[nH]n4)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585166 FVMBWZLKKVHDBZ-QHCPKHFHSA-N 584.633 3.699 0 50 KHAA biogenic O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)[C@H]1CCCc2sc(=Nc3ccccc3)[nH]c21 1875351495 YCMAPCHELDYYII-GMAHTHKFSA-N 597.763 3.979 0 50 KHAA CCCCCOCC(=O)N([C@@H](C(=O)NCCSC)c1cnc2c(c1)COC2)[C@@H](COCC)C(C)C 2325839457 UQSATNMIUOVHQH-UKILVPOCSA-N 509.713 3.729 0 50 KHAA Cc1c(NC(=O)c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c(=O)n(-c2ccccc2)n1C 3185470 LJMYBUKMWQNBAM-UHFFFAOYSA-N 536.592 3.787 0 50 KHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)ccc1OCCO 16448307 OXZDMXFWCYZSRN-HXUWFJFHSA-N 506.422 3.650 0 50 KHAA COc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)c(OC)c1 59738513 WDFLLGFBXQPSPC-UHFFFAOYSA-N 530.046 3.901 0 50 KHAA COC(=O)C[C@@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1c(-c2ccccc2)nc2sccn12 888089236 PTSGJIQTMSYFDJ-IBGZPJMESA-N 503.584 3.899 0 50 KHAA CCN1CCN(C(=O)c2ccccc2-n2cnnc2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724891 RCCNDSFVPRUGFE-XMMPIXPASA-N 656.788 3.542 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1sc(C)nc1C)CCCNC(=O)[C@H]1CN(C(=O)c3cnc4c(c3)CCCC4)C[C@H]21 1875240331 AIXYESUKUFCOLJ-FTJBHMTQSA-N 617.772 3.939 0 50 KHAA CN(CCCCCNS(=O)(=O)c1cc(C(F)(F)F)cnc1N1CC[C@H]2[C@H](C[C@H]2O)C1)Cc1ccccc1 1875350275 HKDUELHGZIYBQE-AKIFATBCSA-N 540.652 3.888 0 50 KHAA COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)O)C[C@H](c4cnn(C)c4)C3)c(Cl)cc2Cl)cc1 1875350820 BGLAORCSWQMMEQ-ROUUACIJSA-N 595.505 3.587 0 50 KHAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)C[C@H]1NC(=O)c2ccccc21 20775786 WUTYKVQWOGRTPR-RUZDIDTESA-N 520.655 3.643 0 50 KHAA NC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 888088857 URPPHEWURHCWMY-FKIGELJASA-N 623.706 3.690 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCc3c(C)nc4ncnn4c3C)C[C@@H]1NC(=O)CC2 952856019 BZSXFMGNQZYNIW-RRPNLBNLSA-N 584.677 3.723 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H](NC(C)=O)C(C)C)CC1)C(=O)NC2 1772714417 POEVNUQFJJDREE-MGBGTMOVSA-N 688.778 3.835 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)Cn3c(C)cc(C)nc3=O)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817361 NJRDHDRLQAKINN-UHFFFAOYSA-N 711.772 3.548 0 50 KHAA COc1cccc(-c2cc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@]4(CCCc5ccccc54)C(=O)NCC3)n[nH]2)c1 2356135574 KSHAKYCVCIIIMY-DHUJRADRSA-N 628.774 3.660 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 2681915 XFMSQZJGZOZDCE-CVGPFBNFSA-N 510.637 3.537 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(C)cc1 101126079 QVMFUNWXHFCFAW-FJWZAKCXSA-N 555.450 3.795 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 150496355 CAOODUHAMWSFCN-ZMIGGIFCSA-N 623.481 4.000 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c3c(c2)OCO3)c1O 253496458 CPNTZOZNHQRMGO-GOSISDBHSA-N 568.579 3.653 0 50 KHAA O=C(NCC(=O)N1CCN(c2ccccc2)CC1)N[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1 1875351607 BWLGKQBFQTVDIX-XMMPIXPASA-N 504.553 3.821 0 50 KHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)OCC(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)c3)cc21 1875352040 RBTWPMASDWOLJH-UHFFFAOYSA-N 563.636 3.701 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(c3cc(C)nc4ccccc34)C[C@@H]1NC2=O 2356160458 SSXGQBIMTDEFIW-SVEHJYQDSA-N 538.604 3.627 0 50 KHAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc(C)c(C)cc3Br)n2C)cc1 1143589 FZBGLUMGXKAPHR-UHFFFAOYSA-N 532.464 3.793 0 50 KHAA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Br)cc2)n1C 59620879 NOMRDMVUCIYRDQ-UHFFFAOYSA-N 538.855 3.943 0 50 KHAA CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@@]12C 73170143 YCXUCEXEMJPDRZ-KIQCDBGESA-N 572.695 3.881 0 50 KHAA endogenous,in-man COc1cc(COc2ccc(CN(C(=O)c3cnc4ccccn4c3=O)[C@H]3CCCCNC3=O)cc2)cc(OC)c1 102059768 RKKOUWGLIXFTSX-MHZLTWQESA-N 556.619 3.602 0 50 KHAA COCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)o1 102674355 CYQVSISHQAUNFC-GJZUVCINSA-N 529.597 3.526 0 50 KHAA CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 150391934 AQHSLNROTRXCJZ-IJXSEIHBSA-N 633.606 3.779 0 50 KHAA CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 245256328 OXQWRDPRSYEMRK-VUFPWPNPSA-N 562.670 3.637 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3ccc4nc(C)[nH]c4c3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1772702235 JEFMIDBOHHZECI-SIRPASBQSA-N 779.939 3.615 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772713735 RGYJGTVLFOSNDY-PBLVZDHJSA-N 617.839 3.722 0 50 KHAA CC[C@@H](C(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1)n1cccn1 1857699845 ACUFMSZSXOZSDW-SANMLTNESA-N 529.641 3.885 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)COc3ccccc3Cl)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857710896 WHUNCPSIPBPBGO-FFEOCEQPSA-N 746.221 3.530 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3ccccc3F)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386849 AHSMGFYRMICMAP-UHFFFAOYSA-N 519.602 3.684 0 50 KHAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(OC)c1 2867047 LBEHZTMAMFMIQM-UHFFFAOYSA-N 504.410 3.730 0 50 KHAA COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(I)cc2)CC1 2870355 LYPJYJKNCQMMFB-UHFFFAOYSA-N 514.385 3.648 0 50 KHAA COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCc2ccco2)cc1OC 8817720 BKWSRTRWPMGNCD-UHFFFAOYSA-N 520.563 3.767 0 50 KHAA O=C(OCc1ccccc1)N1CCN(c2ccc(N3C[C@H](CN4C(=O)c5ccccc5C4=O)OC3=O)cc2F)CC1 101174945 XIFWGKOTCLDCLY-JOCHJYFZSA-N 558.566 3.906 0 50 KHAA COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225421020 WXVATYYFWFGAHK-NWSQWKLXSA-N 564.635 3.617 0 50 KHAA biogenic CSCC[C@H](NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 1772493017 QIPATFSKWBFSNR-SFLYRZDNSA-N 587.698 3.949 0 50 KHAA CC(C)OCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817438 MBFMWZWRROIWTE-LVXARBLLSA-N 626.805 3.514 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1775964702 GTZJXEKBDFHJCO-ZMRHCNNRSA-N 654.621 3.521 0 50 KHAA CCOC(=O)[C@@H](NC(=O)c1cccc(-n2cc([C@H](C)NC)nn2)c1)c1ccc(Br)c(Cl)c1 2325842762 HUWOJEFMYQFHBU-RBZFPXEDSA-N 520.815 3.998 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccc([C@@H]3Cc4ccccc4C(=O)O3)n2)cc1)c1ccccc1 1122638 MNMFEYNSEYCBMC-QHCPKHFHSA-N 500.536 3.984 0 50 KHAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3ccc(F)cc3)c(N3CCOCC3)nc2c1 12329373 SCYZHVQLHHYWPU-UHFFFAOYSA-N 520.605 3.874 0 50 KHAA Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](CC(C)C)[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)c3ccccc32)cc1 247998328 RHPXSPCRSBATBH-PTLRTPRYSA-N 536.632 3.999 0 50 KHAA COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1sc(C(C)C)nc1C)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952863534 BMPZEPNCYIZKFQ-MHZLTWQESA-N 659.813 3.800 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)CCc3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615693940 NWMAZDCEVDEJPC-JSOSNVBQSA-N 644.769 3.929 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1775964700 GTZJXEKBDFHJCO-HXPZKNJNSA-N 654.621 3.521 0 50 KHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1I 1104507 BFZHPMAMLGTTGT-UHFFFAOYSA-N 515.354 3.809 0 50 KHAA Cc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2c(C)noc2C)cc1 8595498 OLZRNHUHWBJJKI-UHFFFAOYSA-N 503.024 3.797 0 50 KHAA COc1ccc(C[C@@]2(CCc3ccccn3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1OC 16293259 QAPKFMPSMIQBCP-NDEPHWFRSA-N 503.555 3.861 0 50 KHAA COc1ccc(C(=O)OCc2c3c(c(OC)c4c2OCO4)[C@H]([C@H]2OC(=O)c4c2ccc(OC)c4OC)NCC3)cc1 44459643 PAWXSZRZCVJSBP-RPWUZVMVSA-N 563.559 3.905 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 207646651 PSSMFCODGOWOEB-XLFRZKAGSA-N 733.723 3.683 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@@H]21 252428213 UUCPNUROIKNHRV-BSCSFOQCSA-N 526.589 3.744 0 50 KHAA O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O 409444132 JPMRHWLJLNKRTJ-VXKWHMMOSA-N 538.464 3.958 0 50 KHAA biogenic Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1cncc(O)c1)CCCC(=O)N[C@H]2Cc1ccccc1 1800430677 VPCBUMWKQAIRKI-IGKIAQTJSA-N 659.769 3.733 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)Cc4cn5ccsc5n4)C3)[C@@H]2CCCC(=O)N1 1857741057 ALPJDCWONWINRX-LBDJIDRHSA-N 527.735 3.745 0 50 KHAA Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 1875351869 MBSRHHWWYUBELR-UHFFFAOYSA-N 549.605 3.620 0 50 KHAA CSCCNC(=O)[C@H](C1CCN(CC2CC2)CC1)N(C[C@H](C)NC(=O)OC(C)(C)C)C(=O)CSC(F)(F)F 2325838899 CDZJJTSUKNNUNQ-UWJYYQICSA-N 584.771 3.951 0 50 KHAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)CC2)c1C 2325844615 MMBBNLLMNPZXLX-UHFFFAOYSA-N 622.763 3.820 0 50 KHAA CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(c1ccc2c(c1)CCO2)[C@@H](C(=O)NC)c1cccc(-c2ccncc2)c1 2325851257 UGEWNEHHOFAPDF-XTEPFMGCSA-N 562.692 3.708 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 707235 YWJQDAMMNWFDRE-IBYCJETLSA-N 530.602 3.674 0 50 KHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)c1 6242537 SVMOSFMYAUQLJB-ASSGYOTOSA-N 511.603 3.891 0 50 KHAA O=C(O)Cn1cnc2ccc(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)cc2c1=O 14632712 VZGHGQCDHTXSNJ-UHFFFAOYSA-N 510.550 3.552 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 216196332 IWOLKNXGXZJHEV-BCJPODAPSA-N 630.694 3.733 0 50 KHAA COC(=O)c1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090497 DJEQVHFRSSLUSC-ISBPLYNLSA-N 622.030 3.625 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ccc(OCCO)cc3)CC[C@@H]1OCc1cccc(c1)O2 952867573 PRFIWCGLSKUWQS-CONSDPRKSA-N 589.689 3.658 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ncc(O)nc3=O)[C@H](O[C@H]3CCCCO3)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 1772665149 NBPFGUBSWGSNAZ-PIGSMKKWSA-N 631.682 3.540 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(CC[C@H]3CCS(=O)(=O)C3)CC1)C(=O)NC2 1772702202 QAKARGYQPNTTDW-VWLOTQADSA-N 693.819 3.973 0 50 KHAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)C1c3ccccc3C2(CO)c2ccccc21 1060769 CNBICHFMGARDMR-YCIYHOANSA-N 507.327 3.834 0 50 KHAA N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 3831000 AUYYCJSJGJYCDS-GFCCVEGCSA-N 650.976 3.953 0 50 KHAA biogenic,investigational CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 29492382 JYXQDTXKCOFSGR-UHFFFAOYSA-N 634.780 3.779 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3ccccc3C(F)(F)F)C2)cc1 102713062 ODPPRZRALZNGLH-WEYGHZABSA-N 528.618 3.753 0 50 KHAA COc1ccc(-c2cc(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)no2)cc1OC 1775975561 DBNKMPYGTONKRY-CQSZACIVSA-N 525.377 3.544 0 50 KHAA CCOC(=O)CN1C(c2ccccc2)=c2cc(Br)ccc2=N[C@@H]1c1cc(OC)c(OC)cc1OC 1875353251 YOORMLASKMDBMH-MHZLTWQESA-N 539.426 3.829 0 50 KHAA CC(C)(C)OC(=O)N1CC[C@@H](c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)C1 1875387284 ZQBDOEWRXNLYIL-HSZRJFAPSA-N 580.711 3.679 0 50 KHAA CCOC[C@@H](C(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC)n1cc(-c2ccc(Cl)s2)nn1 2325842924 NBRPOXRIOCQBNR-INIZCTEOSA-N 512.419 3.997 0 50 KHAA CC(C)CCC(=O)N1CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C)NC(=O)C1 2356134587 SYYCZCPYHRLUMC-QFIPXVFZSA-N 546.672 3.600 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 2851067 PQHMPGLLMQMLKO-UHFFFAOYSA-N 546.443 3.659 0 50 KHAA CCN1CCC(Nc2cnc3c(c2)c(NC(=O)[C@@H]2CCOC2)c(C(=O)OC)n3CCc2ccccc2)CC1 14532789 CDVGBHHYIKHXBK-OAQYLSRUSA-N 519.646 3.937 0 50 KHAA COc1cc(CN(C(=O)c2cccc(N3CCNC3=O)c2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 102107435 MMINKHZXXXLSQD-SANMLTNESA-N 557.651 3.552 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(Cl)cn2)CCCCNC(=O)[C@@H](C)NC1=O 1704324897 XIQOBAMXTYNNER-XGJRVREISA-N 675.230 3.664 0 50 KHAA Cc1cn(-c2cc(NC(=O)C(=O)N[C@@H](C)c3ccc(N4CCNC4=O)cc3)cc(C(F)(F)F)c2)cn1 1875351631 CTEAAJKJWLTVQU-HNNXBMFYSA-N 500.481 3.545 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3cccc(F)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386953 GSEHEOOJIUXTJH-UHFFFAOYSA-N 519.602 3.684 0 50 KHAA NC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)CC1 1109816 LZCSKTASFRODML-UHFFFAOYSA-N 563.301 3.671 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cccs1 6226419 VVLSSMDATQEAIE-GTENMVSRSA-N 519.442 3.631 0 50 KHAA CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nc(-c4cc(Br)ccc4O)n[nH]3)ccc21 9235768 DHBQULRYKBPRSX-UHFFFAOYSA-N 517.409 3.827 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2ccccc2Cl)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772714614 ZYJGLXOZNMUIGN-KZFQQWRHSA-N 710.276 3.619 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)C(c1ccccc1)c1ccccc1 1857740430 IOWAIXUWQUDFDK-BJKOFHAPSA-N 515.585 3.646 0 50 KHAA O=C(N[C@@H]1CCN(Cc2cn(Cc3ccc(F)nc3Br)nn2)C1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 2325830412 IIMJBVSKPPXZAA-HXUWFJFHSA-N 608.451 3.743 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(c3ncccc3C(F)(F)F)C[C@@H]1NC2=O 2356160543 XGFRULGPIIXGRL-FCHUYYIVSA-N 556.541 3.574 0 50 KHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)Nc2ccc(I)cc2)cc1 2856815 HJWKBJQOHUZHFQ-UHFFFAOYSA-N 511.370 3.691 0 50 KHAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891947 OMGRQXIGGXUGOC-BWKNWUBXSA-N 518.566 3.663 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 100837940 NFGBDWKUKVZQEP-ASSGYOTOSA-N 536.650 3.994 0 50 KHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)cc1 245242213 JUSRNNUNIFANQZ-KEOUNRCPSA-N 512.562 3.601 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCn3nc(C)c(C)c3C)CC[C@@H]1OCc1cccc(c1)O2 952863771 FXMWWPIRPCCOKL-KYJUHHDHSA-N 603.720 3.825 0 50 KHAA CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCOc4cccc(c4)CC[C@H]4CCCCN4C(=O)C3)ccc21 1857706381 HWXXTUMQSOHTGG-RUZDIDTESA-N 539.698 3.773 0 50 KHAA O=C(CN1CCN(c2ncc(S(=O)(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)cc2Cl)CC1)Nc1ccccc1Cl 2325826170 RHZJJJXRXSWRSU-UHFFFAOYSA-N 681.046 3.748 0 50 KHAA Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3C)CC2)c(C)c1 2325846564 JVMHAAAUBNZCEH-AREMUKBSSA-N 645.782 3.962 0 50 KHAA Cn1c(SCc2ccccc2F)nnc1[C@H](Cc1ccccc1)NC(=O)c1cnc2ccccn2c1=O 11999513 HABVZHOSHSFTFM-QFIPXVFZSA-N 514.586 3.968 0 50 KHAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2cn(C)c4ccccc24)CC3)cc1 14744045 RJUUIRGRSAKNBQ-UHFFFAOYSA-N 517.674 3.590 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1oc(C)nc1C)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775983101 XPDZPKSEHQACKZ-XMMPIXPASA-N 601.660 3.532 0 50 KHAA CC[C@@H]1NC(=O)CCCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707012 WCRJXKFQOTWSRD-MHZLTWQESA-N 712.797 3.904 0 50 KHAA O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)[C@H]1c2ccccc2CCN1C(=O)CCn1cc(-c2cccc(NCc3cccs3)c2)nn1 2325830133 AENKMIIHQHJWHE-NDOVKIIASA-N 673.807 3.968 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 96022193 CDIQJJXFIHSFKD-QTTRZTASSA-N 564.660 3.911 0 50 KHAA O=C(O)CC[C@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 100813741 VALXZLYABQRCIW-SVBPBHIXSA-N 590.629 3.898 0 50 KHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101732003 GDVPJAMJKAFXSN-NHUSPQTBSA-N 514.363 3.872 0 50 KHAA CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 169722865 AUPKCQXNRAZESL-GOTSBHOMSA-N 538.597 3.674 0 50 KHAA CS[C@]12c3ccccc3CCN1C(=O)[C@@H]2N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2 231426654 BCAXYFZAWLBROD-RBOWJBJUSA-N 500.576 3.729 0 50 KHAA CC[C@@H]1NC(=O)CCCN(Cc2cnn(CC)c2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704663 AUGWAJXCRARJLA-SANMLTNESA-N 608.715 3.770 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(S(=O)(=O)CC4CCCC4)C3)[C@@H]2CCCC(=O)N1 1857741078 BMLZCDHIQMDBJG-DLCDSXJVSA-N 509.757 3.786 0 50 KHAA C[C@@H]1CN(c2cccc(CN(C)C(=O)NCc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)c2)S(=O)(=O)C1 1875334414 NAGBXVIWFZSQJI-LJQANCHMSA-N 553.651 3.585 0 50 KHAA CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)CC1 11785712 DPLGJRUYIHPKLS-IBGZPJMESA-N 509.628 3.562 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888089631 TYKQAYWEXLQESB-DGPUCJDLSA-N 624.046 3.856 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3scnc3C)C[C@H]1NC(=O)CN(C)C2=O 1615702373 CCJNMMHYJAZGSO-RPBOFIJWSA-N 562.692 3.873 0 50 KHAA Cc1nc(-c2ncccn2)nc(O)c1CC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 1875351207 OCSONSKTEIKDPE-HXUWFJFHSA-N 532.944 3.658 0 50 KHAA COc1ccccc1N1CC=CC[C@@]2(CCCNC2)C(=O)N2CC3(CCC[C@H]3NC(=O)c3cc(ccc3Cl)S1(=O)=O)C2 2325894026 LBECUQVSBQKXKS-OFSOJUDTSA-N 613.180 3.985 0 50 KHAA O=C1CC[C@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)[C@H](Cc5ccccc5)Cc5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1 2325899649 PKUUJTCZDVYHIF-AMGIVPHBSA-N 617.077 3.631 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc5oc6ccccc6c5cc4OC)CC3)nc21 29061254 RLDHZDLWWBILNU-UHFFFAOYSA-N 558.620 3.937 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 226930510 BMCKFOUFCLGLHJ-FBAVSBLXSA-N 520.305 3.899 0 50 KHAA COC[C@@H]1CCCN1S(=O)(=O)N1CCC2(CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)Oc1ccc(c(OC)c1)CNC2=O 1772817619 GNBXSYBJCOYMOI-MHZLTWQESA-N 724.833 3.504 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3ccccc3OCCO)C[C@@H]21 1875240797 ZWRMHDMVKWOWKF-XZOQPEGZSA-N 504.583 3.595 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 73308439 OJXJFHGWKNZSAB-ZNUYJXQUSA-N 532.618 3.787 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 101128416 BYOTUMNJLJMGRK-WYWXSHKMSA-N 547.416 3.649 0 50 KHAA COc1cccc(-n2c(S)nc(=O)c([C@H](c3ccc(OC)c(CN4CCOCC4)c3)c3c(O)nc(S)n(-c4cccc(OC)c4)c3=O)c2O)c1 150450565 LKLLSCQONSLJLQ-HHHXNRCGSA-N 717.826 3.805 0 50 KHAA Cc1ccc(C(OC[C@@H]2O[C@H](n3cc(Br)c(=O)[nH]c3=O)[C@@H](O)[C@@H]2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 229867016 SKUBMCFJEDLPSK-UMNYJUJISA-N 607.501 3.852 0 50 KHAA C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)[C@H](CCC[C@]56CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]5(O)C6)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@H]1O 670420050 YSSVAEDGJWDCGZ-NRYYFGNUSA-N 778.977 3.782 0 50 KHAA CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(-c3ccccc3Cl)o2)CCN(C)C(=O)[C@@H](C)NC1=O 1704322624 NGEWPOXHEBAIJV-KFBGVAQWSA-N 790.343 3.835 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1 2915391 CRZJKRXJKBINQQ-VVOOWDFBSA-N 557.466 3.886 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2NC1(C)C 4044203 WFZFBVKGISZJBD-UHFFFAOYSA-N 579.674 3.691 0 50 KHAA COc1cc(CN(C(=O)Cc2c(C)noc2C)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12282080 KQEOEEDUCQFPSG-QFIPXVFZSA-N 526.659 3.926 0 50 KHAA COc1cc2c(cc1OC)CN(C(=O)c1ccccc1NC(=O)N1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)CC2 225418730 JAZWDHQMDTZARE-KNQAVFIVSA-N 528.609 3.715 0 50 KHAA biogenic CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O 936069565 MLSQGNCUYAMAHD-XNLKTEQOSA-N 838.878 3.857 0 50 KHAA world CC(C)=CCN1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1 1772817813 SAKLFVRNSPFPDT-OFVILXPXSA-N 564.712 3.670 0 50 KHAA COc1cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cc(OC)c1OCCCN 1857706801 RDHQSDIVJHHZDL-XMMPIXPASA-N 539.673 3.670 0 50 KHAA COc1ccc(O)cc1C(=O)N([C@@H](C)COc1cccc(C)c1)[C@@H](C(=O)NCC(C)C)c1cnc(N(C)C)nc1 2325823495 VDKFGQGKQKKLBX-KDYSTLNUSA-N 549.672 3.988 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71788149 OFIBQNGDYNGUEZ-KAHNYGAISA-N 594.734 3.991 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cn[nH]c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 888089460 DXFNTHPFNPDYKA-QFQXNSOFSA-N 549.628 3.661 0 50 KHAA Cc1nc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)cs1 952857424 GRERUAORASARNK-AZGAKELHSA-N 548.665 3.565 0 50 KHAA COCC[C@]1(C(=O)NCC2=CCCCC2)CNC(=O)CCCN(C(=O)Cc2cnc3c(C)cccn23)CCCNC(=O)COc2ccc(cc2)C1 1875241152 PNMZSAHVGNQBLW-LDLOPFEMSA-N 700.881 3.691 0 50 KHAA Cc1nc2ccc(C(=O)N3C[C@@H]4c5cccc(c5)OCCCCN(C(=O)c5cc(C(F)F)nn5C)CC(=O)N[C@H]4C3)cc2[nH]1 2100534003 PAABBIYNYJVJMT-GJZUVCINSA-N 605.646 3.582 0 50 KHAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1108699 VZMCOWAOUATIPC-NRFANRHFSA-N 501.495 3.568 0 50 KHAA CN(c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1)S(C)(=O)=O 1145617 QQWWDGKPTWLIOI-UHFFFAOYSA-N 508.021 3.570 0 50 KHAA O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 59895827 RRXZVGQUXUQKFP-QFIPXVFZSA-N 554.477 3.696 0 50 KHAA Cc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cc1N1CCNC1=O 1616092562 ZSDNPZIIIWZQSC-VEEOACQBSA-N 625.726 3.638 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)c1ccc[nH]1)CCCNC2=O 1704319595 XLFHNBSVSPUWMB-UHFFFAOYSA-N 508.550 3.627 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(ccc1C)C(=O)NCC1CCN(CC1)C2 1704324016 KSKSALFAJLENRK-UHFFFAOYSA-N 505.619 3.599 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)Cn2c(C3CC3)nc3ccccc32)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533053 XEOAUFXGTKRJPF-MUUNZHRXSA-N 611.747 3.736 0 50 KHAA CCOC(=O)C1=C(CN(Cc2cccnc2)C(=O)c2cccc(F)c2)NC(=O)N[C@H]1c1cccc(F)c1 12412630 DHAZGJKLRWCOGA-DEOSSOPVSA-N 506.509 3.874 0 50 KHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 59626696 QFXNBFUPMOVHGE-NRFANRHFSA-N 532.391 3.975 0 50 KHAA CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O 242648587 RCINICONZNJXQF-CFFZJTKFSA-N 853.918 3.736 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3ccncc3)C[C@@H]1NC(=O)CN(C)C2=O 952865321 WFBCSPGDEMZDRE-IZZNHLLZSA-N 500.599 3.544 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2nn(C)c3ccccc23)CCCCNC(=O)[C@@H](C)NC1=O 1704323598 WTXYFBINJTWYGM-WHODAWOQSA-N 693.849 3.502 0 50 KHAA CC(C)CCCC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)c3nc(co3)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c3nc(co3)C(=O)N2C1 1857708189 KDBXBSSWPXDINR-KFERARGMSA-N 689.814 3.624 0 50 KHAA CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21 14954335 YOVNFNXUCOWYSG-UHFFFAOYSA-N 570.610 3.839 0 50 KHAA in-vitro 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(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 85432544 JXLYSJRDGCGARV-CFWMRBGOSA-N 810.989 3.991 0 50 KHAA biogenic,fda O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc(C(=O)N2CCOCC2)c1 2861639 KILUOJCIXGEBEP-UHFFFAOYSA-N 503.378 3.702 0 50 KHAA CCc1cccc(CC)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682398 KSGBJDPBZKJQSQ-VWLOTQADSA-N 541.695 3.514 0 50 KHAA COC(=O)c1cc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1Cl 9235113 FMWRUHXUQWUPBT-UHFFFAOYSA-N 514.995 3.623 0 50 KHAA CCc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc32)cc1 17434269 VCATVUYXJVDITA-UHFFFAOYSA-N 567.690 3.535 0 50 KHAA CCSc1nnc(C(F)F)n1N(C(=O)c1nn(CC)cc1Cl)C(=O)c1nn(CC)cc1Cl 20613823 JUURAFAJVYLWJQ-UHFFFAOYSA-N 507.354 3.686 0 50 KHAA CS[C@]12c3ccccc3CCN1C(=O)[C@H]2N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc2c(c1)OCO2 231426708 BCAXYFZAWLBROD-JHXDXHAQSA-N 500.576 3.729 0 50 KHAA CCN1CCN2c3cccc(Cl)c3C[C@]3(C(=O)N(CCc4ccc(OC)c(OC)c4)C(=O)N=C3O)[C@H]2C1 245326457 KIPYSZPQMVMUOI-KCWPFWIISA-N 527.021 3.572 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321771 ZCANIGZHDRVVIU-FOPBOCKXSA-N 653.824 3.570 0 50 KHAA COCCN1CC[C@H](C(=O)N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(c(OC)c2)Oc2ccc(cc2OC)CNC3=O)C1 1772703657 PECUNBVWZGEJNY-NDEPHWFRSA-N 702.805 3.643 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cccn1C)CCN(C(=O)COc1ccccc1)CCC(=O)NC[C@H]1CCCN3C1 1857724220 QENAWSAYYJOPQJ-AREMUKBSSA-N 698.821 3.885 0 50 KHAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)C1 2356136706 GIWZQVBPPJTZFR-UIQPELRASA-N 726.864 3.614 0 50 KHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1ccc(OC)cc1OC 55154609 KUNGUKGQOSTSED-KXBFYZLASA-N 500.901 3.922 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NC3CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252536887 JSIRWDYHBDRQHP-FYYLOGMGSA-N 555.697 3.675 0 50 KHAA CCc1nccn1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)NCCCCN(Cc1ccc3c(c1)OCCO3)CCCN2C(=O)c1ccccc1 1704322577 JFGBVBHCJHBSPY-KYJUHHDHSA-N 642.801 3.521 0 50 KHAA Cc1ccnc(C2CCN(C(=O)c3ccc(NC[C@@H](O)c4cc(Cl)c5c(c4)OCCO5)nc3)CC2)n1 2325825443 QEUUELSUTWMMRR-OAQYLSRUSA-N 509.994 3.770 0 50 KHAA O=C(NCCCCNC(=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 100698639 JAQGDCMPYKVIFT-CONSDPRKSA-N 628.685 3.944 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 888090284 PTUNZIVNXRTTKH-PIKZIKFNSA-N 682.778 3.657 0 50 KHAA CCNc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616092714 WMFZAOFQQDGJFB-RPWUZVMVSA-N 577.707 3.986 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cccnc1C(=O)N1CCC3(CCCN(C2)C3)CC1 1704325161 XSGSAWTUTQYYBX-UHFFFAOYSA-N 532.645 3.562 0 50 KHAA CCCc1nc(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CN(C(=O)c3ccc4c(c3)CCO4)CCCO5)C2)cs1 2100533117 ATYAZAZFTZVBFB-CAQRMWTPSA-N 616.740 3.690 0 50 KHAA CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 2877795 YBKKKZXYLZRBLA-UHFFFAOYSA-N 514.003 3.890 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@@H]1c1ccccc1 2987386 RXQJVXJLWTWRFV-CNSVBDKNSA-N 513.413 3.569 0 50 KHAA CN(c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1)S(C)(=O)=O 8682805 JNRNSBINLGNSBE-UHFFFAOYSA-N 545.727 3.955 0 50 KHAA CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csc(-c3cccs3)n2)C1 102253855 QKVTUYWFZSPKCO-NRFANRHFSA-N 540.711 3.652 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2n[nH]c3c2CCC3)CCCNC(=O)c2csc1n2 1775982277 NMYXQPZCOJYFGL-NVQXNPDNSA-N 660.826 3.614 0 50 KHAA CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)[C@@H]1CCS(=O)(=O)C1 1875252638 RAUZLYHLBGZYQB-LJQANCHMSA-N 545.752 3.707 0 50 KHAA O=C(Nc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(-c3nn[nH]n3)c(Cl)c2)C1)c1cccs1 2325843512 HKLFUBYGYPMRTA-CYBMUJFWSA-N 507.963 3.826 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 207646609 PSSMFCODGOWOEB-PZLFKVRWSA-N 733.723 3.683 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)C3CCC3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952863381 ILMVZDSRNNCTJN-WUFINQPMSA-N 593.721 3.701 0 50 KHAA COc1ccc2cc1OCCN(Cc1[nH]cnc1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1875242360 OORPIWCPBPJMHR-UHFFFAOYSA-N 514.630 3.806 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(=O)c3cc(-n4cccn4)ccc3Cl)C[C@@H]1NC2=O 2356161603 BFSIMNYUBMKNQI-RRPNLBNLSA-N 634.064 3.774 0 50 KHAA CCc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)cc1 2802923 XQTSIHBXMNIBOJ-WMZHIEFXSA-N 572.690 3.725 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)[C@H]3CCCCN3C)cc12 20136664 QIVJWFSDEOUNAF-HSZRJFAPSA-N 508.619 3.695 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 59626540 JJMFZHIVCJTNTF-UHFFFAOYSA-N 588.752 3.639 0 50 KHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3[nH]2)cc1 100503632 QLGFXYQFIJFZCC-PLBXOQJTSA-N 516.557 3.853 0 50 KHAA COc1ccc(CC(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1OC 106419000 UPDLDZLBXBHRML-SFHVURJKSA-N 520.822 3.744 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(-c3cnco3)cc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772713265 FNPVBHZUDITGDT-LSJJIYBBSA-N 728.851 3.692 0 50 KHAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1 1875352148 VGNRCGJJAXRIQX-LPPUWEFUSA-N 524.577 3.640 0 50 KHAA O=C(N[C@@H]1CCCN(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)C1)c1ccc(-n2ncc3ccccc32)c(Cl)c1 2325831937 UUTLMCAPIUUJDG-AREMUKBSSA-N 683.221 3.666 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 1205438 VUHXNDYZAKXLMS-FUJWGRRUSA-N 549.468 3.640 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2997378 XOHUXXQJUYVFNS-JZVSFUAJSA-N 563.857 3.928 0 50 KHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCc5ccccc5F)C4)c3C2=O)CCO1 11788594 METGDJBUEGSLHG-NHCUHLMSSA-N 507.606 3.955 0 50 KHAA CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O 43129461 GBJVVSCPOBPEIT-UHFFFAOYSA-N 587.549 3.617 0 50 KHAA investigational COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc3cccc4c3n(c2=O)CC4)C[C@H]1C 888089821 KHOYRUSPKQFPAF-OWSVUMFQSA-N 657.079 3.710 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)Cc3cccc(O)c3)C[C@H]1NC(=O)CC2 1616071553 SKKRTXYECZCARB-FTJBHMTQSA-N 516.594 3.984 0 50 KHAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857698021 DZTOAEBYBFEMIG-DEOSSOPVSA-N 518.662 3.689 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)CCCn2cncn2)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356135261 WMTPUEPOPTVQMJ-DFCKQENNSA-N 697.847 3.876 0 50 KHAA CCCCC/C=C\C/C=C\C=C\C=C\[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](O)CCCC(=O)O 64858145 PYSODLWHFWCFLV-MUKKKGQZSA-N 568.733 3.661 0 50 KHAA in-vitro COCCCN1CC(=O)N[C@H]2CN(C(=O)C(C)C)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952863068 FKIBPWDFHFWESC-IZZNHLLZSA-N 539.673 3.598 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)[C@H]3CCCO3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817059 FWHJIULCKVVTNO-GDLZYMKVSA-N 645.709 3.854 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H](C)N)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818059 XXEQREOBDWDUPP-PUHATCMVSA-N 639.848 3.606 0 50 KHAA CC(C)(O)CN1CCN(CCc2cn([C@@H]3C[C@H]4CC[C@@]3(NC(=O)c3cc5c(F)c(Br)ccc5[nH]3)C4)nn2)CC1 2325830244 CPFLBSYMICPIHQ-MVIMSGIFSA-N 602.553 3.506 0 50 KHAA Cc1ccc(C)c(N(CC(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)c1 866593 UCZMPUHDKWGKOI-UHFFFAOYSA-N 507.612 3.610 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C(=O)OC)c1C 2855036 PDLNTFVOOGZXBQ-UHFFFAOYSA-N 515.661 3.932 0 50 KHAA COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)NCc2cccnc2)cc1OC 33355582 RZRNVYVOQXSYMW-UHFFFAOYSA-N 531.590 3.569 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 59603384 DYRRVGXIRGEGIN-UHFFFAOYSA-N 575.709 3.877 0 50 KHAA O=C1NCCN(C(=O)c2cnc3cccnn23)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cc4ccccc4s3)C[C@H]12 1875241600 BZUZTQHZVDNDTA-RPBOFIJWSA-N 594.697 3.841 0 50 KHAA O=C(CCc1ccccc1)NC1CCN(C(=O)COc2ccc(-c3cccnc3N3CCOCC3)cc2)CC1 1875387674 RWLZRWYSGPJQMA-UHFFFAOYSA-N 528.653 3.704 0 50 KHAA CS(=O)(=O)N(CC(=O)N1CCCCN(C(=O)c2cnc3cccnn23)CCOc2cccc(c2)-c2nccn2CCC1)c1cccc(F)c1 2356137547 PHJLUVUQJQAYQJ-UHFFFAOYSA-N 688.786 3.732 0 50 KHAA COc1cc(OC)cc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@H]2CCCO2)c1 15068212 KFGSBZOYWQAVMY-XMMPIXPASA-N 521.614 3.919 0 50 KHAA O=C(O)c1c(I)cc(I)c(NC(=O)C(F)(F)F)c1I 159688459 SKYNNLIHNAVAPI-UHFFFAOYSA-N 610.833 3.699 0 50 KHAA COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618157 BDBSOYKLKLBHKE-HSZRJFAPSA-N 503.577 3.746 0 50 KHAA O=C(c1cccc(O)c1)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952857163 IFLSJPJLNXZYEQ-FIBWVYCGSA-N 521.577 3.838 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3cncc(C(=O)N4CCCC4)n3)C[C@@H]1NC(=O)CC2 952862794 LQZMUOPMOOWDAP-IZZNHLLZSA-N 557.651 3.740 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3sc(C)nc3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952864136 LOXNANPPAJNGCL-WNJJXGMVSA-N 608.761 3.868 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3scc4c3OCCO4)CC[C@@H]1OCc1cccc(c1)O2 1616108254 OYNFJGVESIJUOG-RPBOFIJWSA-N 607.685 3.712 0 50 KHAA O=C(CCS(=O)(=O)c1ccccc1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857700347 ABOQUTQVZZEEAV-XMMPIXPASA-N 512.672 3.866 0 50 KHAA COC(=O)C1(n2cc(-c3nc4ccccc4n3C)nn2)CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2Br)CC1 2325836854 XHVPXDFTQXZHOR-UHFFFAOYSA-N 607.444 3.724 0 50 KHAA Cc1sc2nc(SC[C@H](O)CCS(=O)(=O)NC(C)(C)C)n(-c3ccc(F)cc3)c(=O)c2c1C 2325874582 SHIOGLXWQMDDES-QGZVFWFLSA-N 513.682 3.764 0 50 KHAA C[C@]1(c2ccc(Br)cc2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)NCc3ccncc3)c2)C1=O 2325878518 SBJSBNVFRZSGKM-RUZDIDTESA-N 551.401 3.572 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(c3cc(C)nc4ccccc34)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356163068 VZBHXAIHEYJTBN-FIBWVYCGSA-N 568.630 3.635 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)o3)c(=O)n2[C@H]1c1ccccc1Cl 2917055 QHKBRAAYZRJZAX-BXBOZWQASA-N 554.793 3.649 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N3CCCCC3)cc2)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1857703967 XUYQHFRNBDLAIQ-UKJJDJLKSA-N 659.832 3.826 0 50 KHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2sccc2S(C)(=O)=O)NC(=O)N1Cc1nccs1 1875322488 VCCZJWKODNQGFQ-LJQANCHMSA-N 503.627 3.892 0 50 KHAA COc1ccc(C)cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(C)cc1 1148704 YPHXPUPDTOARSQ-UHFFFAOYSA-N 531.656 3.542 0 50 KHAA CC(C)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682351 PWOGWTPEWURYSB-RUZDIDTESA-N 527.668 3.513 0 50 KHAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1)Cc1ccon1 12039676 VGDHHNMQPJQLIK-JOCHJYFZSA-N 503.603 3.767 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccccc1 150359399 YXKFEKMKUXSGCQ-GTENMVSRSA-N 672.282 3.713 0 50 KHAA CC(C)c1ccc(C(=O)N2C[C@@H]3NC(=O)CCNC(=O)CCc4ccc(cc4)Oc4cccc(c4)CO[C@H]3C2)c(O)n1 952864701 OJPYPBWHJLXWBD-NSOVKSMOSA-N 572.662 3.681 0 50 KHAA Cc1c(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)CCSc3ccc4c(c3)OCCO4)N(C(=O)CC(C)C)CCC2)cnn1C 1704343342 GVVPQEYUKRJSPL-YTMVLYRLSA-N 654.878 3.628 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(S(=O)(=O)c2ccc(C)s2)CCNC(=O)COc2ccc(cc2OC)C1 1857702388 LKIDMKAPEVFNMM-WJOKGBTCSA-N 651.848 3.689 0 50 KHAA Cc1cc(NS(=O)(=O)c2c[nH]c3ncc(Br)cc23)cnc1NC(=O)c1cccc(O)c1 1875351001 HZAOWIKTGAPUIZ-UHFFFAOYSA-N 502.350 3.788 0 50 KHAA CC(=O)O[C@@H]1C2=C(O)[C@H]3[C@H](OC(C)=O)[C@H]4[C@H]5[C@H](OC(C)=O)[C@@H](C(O)=C6[C@H](OC(C)=O)c7cc(C)cc(O)c7C(=O)[C@@]653)[C@@]24C(=O)c2c(O)cc(C)cc21 2332925094 CZOHKEPYIVXWKN-MLBJRJKYSA-N 714.676 3.995 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)CCn3ccc(C)n3)cc12 14886309 BWBXDHPEUSVDPX-UHFFFAOYSA-N 519.602 3.806 0 50 KHAA CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO 44583820 YQZGQQAPWBBCSS-UHFFFAOYSA-N 510.734 3.869 0 50 KHAA COc1cc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470729 BPLYWJQLJBSZTK-KRWDZBQOSA-N 529.542 3.866 0 50 KHAA COc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1 514252142 PVQUVXVUIZZLMP-UHFFFAOYSA-N 533.633 3.601 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3nnc4n3CCCCC4)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952857210 AZPLURKHYMWXBV-WUFINQPMSA-N 632.762 3.574 0 50 KHAA COc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)c1 1115054 MSYYCVVDKWZKPN-CYBMUJFWSA-N 504.410 3.808 0 50 KHAA COc1cc(OC)c(CNC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC)c1 71788093 RGZYXRAMAQAJGQ-DEOSSOPVSA-N 534.565 3.711 0 50 KHAA Cc1ccc(S(=O)(=O)c2ccc(C)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1S(=O)(=O)N1CCC(C)CC1 100390177 PUCSZGFXWLDYRB-UHFFFAOYSA-N 568.783 3.977 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 101129095 LXXLLOVYMYAKDP-UQDCTOEPSA-N 594.686 3.920 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5)o4)[C@@H]3SC2)s1 150385890 CORSGIMRKGJABE-UTKZUKDTSA-N 623.532 3.926 0 50 KHAA O=C(c1ccccc1O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952864093 LFFBVSRHBRLCKS-BHBYDHKZSA-N 521.577 3.838 0 50 KHAA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1063335 SJYULUDDECIHGX-UHFFFAOYSA-N 529.427 3.697 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c(OC)c1 1141796 KDWYAXRPOKLRPP-SFHVURJKSA-N 511.600 3.600 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3cnc(Cl)n3)(C5)C4)cc2)no1 12649616 HWPVFVMKOCNGIF-IWENEADUSA-N 517.011 3.963 0 50 KHAA COc1cc(CNCc2cc3ccc(SC)cc3nc2N2CCN(C(C)=O)CC2)cc(OC)c1OC 14955996 VCQQDZJTEOHELJ-UHFFFAOYSA-N 510.660 3.941 0 50 KHAA C[C@@]1(CO)CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)C[C@@]1(C)CO 95570551 JUOWWGNRWRLBSV-ACHIHNKUSA-N 619.097 3.994 0 50 KHAA CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)ccc1OC(C)=O 97957678 KMRIJMKGZMGUGA-XGLZOBASSA-N 564.660 3.767 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)C2CCC2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857698949 BNPIHPSKTBRAKE-DEOSSOPVSA-N 582.673 3.680 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cccc4c3OCCO4)C[C@@H]21 1875241815 IRZJUDWZMKLQTG-LEWJYISDSA-N 516.550 3.635 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(-c3cccc(N4CCCC4=O)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328345 MNAVMSBTFUFMCZ-UHFFFAOYSA-N 570.675 3.748 0 50 KHAA O=C(CCn1cc(Br)c(O)nc1=O)N[C@H](Cc1ccncc1)c1ccc(Cl)c(Cl)c1 2325860759 STEZOMVBKVKSEP-QGZVFWFLSA-N 512.191 3.904 0 50 KHAA CN(C)C(=O)Cn1ccc2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc21 2325870781 OSIQTESXZLPOEG-UHFFFAOYSA-N 527.784 3.793 0 50 KHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3N2)cc1OC 2948335 RQMWPLBXSULEEJ-QAPCUYQASA-N 531.963 3.666 0 50 KHAA Cc1cc(C)n(CCC(=O)N(Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)C[C@H]2CCCO2)n1 12200348 ABMMJZOXTJWIPW-HHHXNRCGSA-N 517.674 3.971 0 50 KHAA CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3-4)cc2)s1 103818870 NMJHZHKTSMHXJI-UHFFFAOYSA-N 526.621 3.914 0 50 KHAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](CC(=O)O)[C@H]3CCOC(C)(C)C3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 229965247 BZDDSQKYWNEMFG-UGAWWLGDSA-N 567.676 3.683 0 50 KHAA biogenic O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(I)cc1 245242303 ZGACTHLXNWBWBX-RUXLODGWSA-N 500.336 3.655 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)C3CC3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856932 JSDFVQZIJRAOBQ-SVBPBHIXSA-N 535.641 3.754 0 50 KHAA O=C(c1cccnc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952864046 XGVBTDOOANCSKM-LITSAYRRSA-N 506.566 3.528 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3ccc(SCCO)cc3)CC[C@@H]1OCc1cccc(c1)O2 1616117190 ACBSPNRSKSUJAL-IHLOFXLRSA-N 619.740 3.964 0 50 KHAA O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N[C@@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875351146 MHTAGGAXUPAUNW-LJQANCHMSA-N 585.411 3.647 0 50 KHAA O=C(NCCCCNC(=O)[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 100698645 JAQGDCMPYKVIFT-IOWSJCHKSA-N 628.685 3.944 0 50 KHAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@H]1C=C(C)[C@@]2(C)[C@@H]2C(=O)N(c3ccccc3OCC)C(=O)[C@H]12 250508426 GZPLGBMBZBCHRF-WWDCXRTJSA-N 514.578 3.991 0 50 KHAA COCCCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 252550597 SUWAAFUACJNYIL-XMMPIXPASA-N 569.699 3.988 0 50 KHAA Cc1ccccc1S(=O)(=O)Nc1ccc(C(=O)C[C@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 253428796 RHQLKYMOQPFZSI-HSZRJFAPSA-N 515.385 3.971 0 50 KHAA Cn1c(N2CC[C@H](NC(=O)c3cc(-c4ccccc4)nc4c(Br)cc(Br)cc34)C2)cc(=O)n(C)c1=O 2325833647 OYMRORPACROHJK-KRWDZBQOSA-N 613.310 3.833 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 409414612 NIKKHWLRKHCEOZ-CVHNBLGKSA-N 657.724 3.858 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(-c4cc[nH]n4)cc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857741226 JMSOVRPPBMITAX-QENKKFDHSA-N 747.813 3.501 0 50 KHAA Cc1nc(C2CCCCC2)sc1C(=O)OCC(=O)N(CC(C)C)c1c(O)nc(=O)n(CC(C)C)c1N 2325825872 FYQVWOJLIKOJLE-UHFFFAOYSA-N 519.668 3.846 0 50 KHAA Cc1ccc(C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)Cn2cc(C3(O)CCC(F)(F)CC3)nn2)C(C)C)cc1 2325850872 KIQCOPUQBSESDX-JTHBVZDNSA-N 519.637 3.969 0 50 KHAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 2881626 CILRJJLOGOOUFT-FQEVSTJZSA-N 507.678 3.661 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@H]21 245231626 GTVSMISIUWRXAW-HNTSVLKXSA-N 586.641 3.925 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2 252523091 BWLXCNYANJTCOS-FOIQADDNSA-N 578.691 4.247 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCO3)C[C@@H]1C 888090056 YZGJIJPIBYZGOO-CAJSAYRESA-N 608.003 3.567 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2cc(OC)c(OC)cc2F)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772817747 QWTOTMYOBPQVAD-FBPNTFGJSA-N 725.863 3.553 0 50 KHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cccn(Cc2c(Cl)cccc2Cl)c1=O 1857708047 RGIODVFDHGZVES-LEWJYISDSA-N 597.499 3.814 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)c1ccccc1)CCNC(=O)CC2 1857725708 JBXDAHAWXPCVTM-AREMUKBSSA-N 557.647 3.906 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCN(Cc2ccc3c(c2)CCO3)CCCC1=O 2356135761 SAGVDJPJJDWVLB-MGBGTMOVSA-N 560.739 3.556 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2997105 SWCSYHMQRDJCBY-RISWYLRJSA-N 514.603 3.969 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccccc2F)ccc1OCCc1ccccn1 11788778 CNSMQULHLVUWMA-QHCPKHFHSA-N 527.618 3.710 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3cccc(OC)c3)C2)nn1 102599927 XEAVKMBYNLOQGD-SQHAQQRYSA-N 525.609 3.795 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 150468076 CERBXARKRWKKSV-LYFUXTGPSA-N 732.334 3.730 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3c(c2)OCO3)c1O 253496491 GUFRSRQLUSNDOE-IBGZPJMESA-N 517.538 3.760 0 50 KHAA CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]5CC[C@]43O[C@@H]3OC(=O)C[C@H]53)C2)[C@@H]1O 257346829 ADDYOHTYICXYDD-UTDVKTQGSA-N 534.690 3.554 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585350 HRSFOYQQSYSADT-JDXGNMNLSA-N 713.898 3.565 0 50 KHAA biogenic CCCc1ncncc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CC(=O)N(CC)CC(=O)N[C@H]2C1 952864544 IYCCJVAXOOCARZ-VMPREFPWSA-N 571.678 3.542 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(CC2=Cc3cc(OC)ccc3OC2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772703745 PSTSXXJBEWTBCV-AIQCZSQRSA-N 731.895 3.681 0 50 KHAA Cc1nc(C(C)C)sc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)c3nc(co3)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c3nc(co3)C(=O)N2C1 1857708281 ZGOINJWYLMRONU-UNOIIGIYSA-N 744.875 4.000 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CCc1c(C)nc3ncnn3c1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857726897 HPKRTXYMNCVEAC-UHFFFAOYSA-N 622.730 3.788 0 50 KHAA Cc1ccc(C(=O)c2ccc(CC(=O)N3CCN(Cc4cn(-c5ccc(Br)c(Cl)c5)nn4)C(=O)C3)n2C)cc1 2325831310 DRPKYRRIWWTFOE-UHFFFAOYSA-N 609.912 3.975 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc3c(c2)CCCO3)CC1=O 2356134545 RUVORKRDTSHDLW-UMSFTDKQSA-N 588.749 3.587 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@H](C)c5ccco5)C4)c3C2=O)n1 12157470 KJXBVSUDGZLGEK-RTWAWAEBSA-N 503.603 3.825 0 50 KHAA CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O 101130734 RGVXILBFEFBEJB-GKTKDVHMSA-N 594.686 3.776 0 50 KHAA COC(=O)c1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090498 DJEQVHFRSSLUSC-JETDLAQASA-N 622.030 3.625 0 50 KHAA Cc1c(C(=O)N=c2ccn(-c3ccc(Cl)cc3-c3nn[nH]n3)[nH]2)cnn1-c1ccc(Br)cc1 2325871402 KJOHZYNMIHOUQJ-UHFFFAOYSA-N 524.770 3.637 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@H](C)COC)cc12 14746304 YFYVSLOEQLRWNE-QGZVFWFLSA-N 507.591 3.969 0 50 KHAA COC(=O)c1ccc(CNC(=O)CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2)o1 16381541 HAPCEBLXARSBNY-UHFFFAOYSA-N 508.556 3.643 0 50 KHAA CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4[C@H](OC(C)=O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O 257347193 YPNKFZBWKYXERF-QOWRYTELSA-N 676.800 3.793 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1O 888090441 ZDSNGEFQUMXJTI-AYUPETMSSA-N 610.019 3.553 0 50 KHAA COCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1775980013 RASWAOSQAFALSB-GOTSBHOMSA-N 640.832 3.906 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@H](c1cccnc1)N1CCOCC1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704687 BNJFVKTXGOYYLY-XIFFEERXSA-N 597.716 3.506 0 50 KHAA COc1cccc2[nH]c(C(=O)N3CCNC(=O)[C@H](Cc4ccccc4)NC(=O)c4coc(n4)[C@@H](CC(C)C)NC(=O)c4cc(on4)C3)cc12 1857740295 MDDBVDUBRZLHHM-AHKZPQOWSA-N 667.723 3.783 0 50 KHAA COCCNC(=O)CNC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc3c(cc12)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(C)=O 2049252007 SEGNYJXHJHVOHZ-MHZLTWQESA-N 657.720 3.698 0 50 KHAA Cc1cccc(C)c1NC(=O)C(=O)N1CCC[C@@H](N2CCN(C(=O)C3CC(c4ccc(OC(F)(F)F)cc4)C3)CC2=O)C1 2325843555 ILPSNLSWGOYPSX-KXTRFFEISA-N 600.638 3.996 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)CCCOc2ccccc2)CC1=O 2356133957 PFGBGMGDRYUYAA-UMSFTDKQSA-N 590.765 3.807 0 50 KHAA CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 12503957 YUMYYTORLYHUFW-MSKIIMLESA-N 527.687 3.548 0 50 KHAA in-vivo CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1 55865535 RHJLQMVZXQKJKB-FPHSVDBKSA-N 574.747 3.660 0 50 KHAA in-vivo CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 100842276 SSTFVLQSSNSNRY-RFCREXOLSA-N 530.602 3.540 0 50 KHAA CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1 169683457 IKXRJUVYEZFYKB-RHNDQADUSA-N 541.695 3.621 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@H](N1CCOCC1)CC2 306122919 LAJAFFLJAJMYLK-NVYVXJCQSA-N 539.080 3.550 0 50 KHAA in-vitro COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)Cc3csc(-c4ccccc4)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321720 XEMKBURJJDICOT-YKTXNGGMSA-N 718.921 3.595 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(S(=O)(=O)c2ccc(-c3onc(C)c3C)s2)CCCNC(=O)COc2ccc(cc2)C1 1800411777 OAXCGMXRWGZGSH-MGBGTMOVSA-N 704.868 3.634 0 50 KHAA CCN1CCN(C(=O)c2cc(C(F)F)[nH]n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726162 HLVJCUZGQWJBJC-LJQANCHMSA-N 629.709 3.622 0 50 KHAA CCc1ccc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2F)C(=O)NC)c2ccc(Cl)cc2)s1 2325865921 UUPXUIJDDCPHRB-RBBKRZOGSA-N 538.066 3.596 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCn4nc(C)c(C(C)=O)c4C)C3)CN1C(=O)CC2 2356138315 LUKJFDXAUYNWRR-MKYKQAKUSA-N 635.806 3.651 0 50 KHAA CCOC(=O)c1c(NC(=O)CSc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)sc(C(C)=O)c1C 6492012 QCZMZCGNGPULFQ-UHFFFAOYSA-N 504.590 3.969 0 50 KHAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 14412899 MPRNXMADABBISO-UHFFFAOYSA-N 513.641 3.690 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCN(C)CC3)cnc2n1CCc1ccccc1 14741215 ORRBURGNYVYXDV-FQEVSTJZSA-N 505.619 3.547 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 100838228 BHNWLALMNLONQE-KMBIYUNPSA-N 550.633 3.521 0 50 KHAA COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 245328197 TYBYZVMWOIUZKT-OIKPOIBNSA-N 522.565 3.675 0 50 KHAA CCCn1cc(C(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)C2)CN(C(=O)c2ccc5ncccc5c2)C[C@@H]43)c(C)n1 1875242199 MQQIGGKRFLIMRN-JADSYQMUSA-N 622.726 3.809 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)CN1CCc3ccccc3C1)CCCC(=O)NC[C@](CC1CC1)(C(=O)NCc1nc3ccccc3n1C)C2 1875251651 JNBZHOITLAPEBF-VZUYHUTRSA-N 763.940 3.519 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2912848 GPVUSKXBAOEQJY-ZRELAVNMSA-N 543.439 3.578 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 2920307 NVTWCZHNVZTEKJ-CVGPFBNFSA-N 513.015 3.859 0 50 KHAA CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(S(C)(=O)=O)nc4ccccc43)n2)CC1 205743316 PGTXVGREXBMCCY-UHFFFAOYSA-N 604.781 3.693 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccoc1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704336009 SMHHGURPHZHKKW-GMQQYTKMSA-N 674.828 3.850 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccccc2OC(F)F)CCNC(=O)COc2cc(ccc2OC)C1 1857702264 GHRQXLXZKGVIGV-MGBGTMOVSA-N 645.700 3.736 0 50 KHAA CC[C@H]1CNC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N(c2cccc(C(F)(F)F)c2)CC=CCC[C@H](N)C(=O)N1 2325888488 XYSRYOGSDCKKRR-RXVVDRJESA-N 573.037 3.856 0 50 KHAA Cc1c(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)OC34CCCCC4)cc2)c(=O)n(-c2ccccc2)n1C 8768223 LSUPJLBIORQNKY-JOCHJYFZSA-N 502.571 3.941 0 50 KHAA COc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cc(C)ccc5C)CC4)nc3s2)cc1 34871864 SWVZXSCZMBUZSC-UHFFFAOYSA-N 504.616 3.793 0 50 KHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 409413084 BOKFRCUIQUEYSU-FATZWSQISA-N 530.669 3.931 0 50 KHAA biogenic COCCCN1CC(=O)N[C@H]2CN(Cc3ccncc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862634 COTUJDFVOGIJIK-XZWHSSHBSA-N 602.732 3.970 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](Cc3ccccc3)c3nnc4ccccn34)CCSCC2)o1 1776111486 BDNADFGURHFPEV-HXUWFJFHSA-N 504.612 3.952 0 50 KHAA Cc1ccnn1CCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1857688924 MHXMEGCUVCAYHF-FIPFOOKPSA-N 662.842 3.684 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)c1ccc3nc(C)c(C)nc3c1)CCNC2=O 1875241865 JMLXZCGVTXKNJX-HSZRJFAPSA-N 648.724 3.656 0 50 KHAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2c(O)nc3ccccn3c2=O)cc1 2049513510 QCWBAMKLYCHKJK-QFIPXVFZSA-N 500.530 3.910 0 50 KHAA COC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 1193975 GXSXVVGAZGUZFG-UHFFFAOYSA-N 549.001 3.986 0 50 KHAA CCCCn1c(=O)nc(O)c2c1nc(CCC(=O)Nc1ccc(NC(=O)NC[C@@H]3CCCO3)cc1)n2CC(C)C 1875257273 QFRJKWHTQAUDEC-NRFANRHFSA-N 553.664 3.627 0 50 KHAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCCCN(S(C)(=O)=O)CCOc4cccc(c4)-c4nccn4CCC3)cc2n1 2356136102 GSWIWMQVWIVENS-UHFFFAOYSA-N 619.670 3.887 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2075631 GHFDAGCJKVLYDL-BYHQVZLYSA-N 549.432 3.828 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 2879801 FKZSPJOPAVQQJZ-UHFFFAOYSA-N 516.019 3.859 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2912686 VZOQQNWFXJGEKT-BIWBSIMWSA-N 544.629 3.977 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2918518 QAZVASHKMXBZDQ-QKSFETHESA-N 506.624 3.904 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838356 NFMCLBVGGQRLPA-PIXWUVMMSA-N 594.686 3.776 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(C)C[C@H]43)C2=O)cc1 248323041 XJUIYSBCARVXIM-WIOPSUGQSA-N 500.521 3.968 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3c(C)noc3C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088935 YEDYWLPGPZBDAY-DEOSSOPVSA-N 578.666 3.976 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(C(=O)Nc3ccccc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952857611 RIIOGPYTQCHCSV-FIBWVYCGSA-N 602.688 3.826 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(S(=O)(=O)c2cccc(Cl)c2C)CCNC(=O)COc2cc(ccc2OC)C1 1857704028 AGQJCWRZORKKRV-YTTGMZPUSA-N 664.221 3.645 0 50 KHAA CCc1c(C(=O)N2CC[C@H]3Oc4ccc(cc4)CNC(=O)COc4cc(ccc4OC)C(=O)N[C@H]3C2)[nH]c2ccccc12 2356161628 CFCSLVSGWHTYNN-RRPNLBNLSA-N 582.657 3.840 0 50 KHAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C3CCCCCC3)C2)c1C(=O)OC 11911149 CVJLDQXKODIUPJ-ICSRJNTNSA-N 515.636 3.550 0 50 KHAA Cn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 59626457 PKVFGMGETASSMU-UHFFFAOYSA-N 528.354 3.698 0 50 KHAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 109111075 KDURKTFMNXPNSU-IEDZMLGPSA-N 586.638 3.517 0 50 KHAA biogenic O=C(Cc1ccccc1)NN1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 216120937 UMULKYSESROUSY-MVPRIQTCSA-N 571.071 3.720 0 50 KHAA COc1c(N2CCN(C(=S)N[C@H]3C[C@H]4C=C[C@H]3C4)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 253387445 HNTLCLKKNJADHY-OSAWLIQMSA-N 526.634 3.532 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)CCN3Cc4ccccc4C3=O)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616092669 NTQNIKDMIBTYMN-JSOSNVBQSA-N 610.711 3.532 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)COc2cccc(Cl)c2)CCNC(=O)COc2cc(ccc2OC)C1 1775976540 BBJXNAALCWJSNT-XIFFEERXSA-N 644.165 3.553 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CN1CCCCC1)CCCC(=O)N[C@H]2Cc1ccccc1 1775980740 ABAAVYABXMLKMJ-SVEHJYQDSA-N 663.845 3.805 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(Cc1c(C)nn(C)c1C)CCCCNC2=O 1857705286 APWSYTVALOIIFD-JGCGQSQUSA-N 634.778 3.629 0 50 KHAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)Cc2cccs2)cc1 59596546 NYBSFZGFUNBZNW-OAQYLSRUSA-N 536.635 3.530 0 50 KHAA CC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1 100190624 DUDJNQNGJZMKQN-UHFFFAOYSA-N 530.054 3.884 0 50 KHAA CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)ccc1OC(C)=O 101130731 RGVXILBFEFBEJB-WQNUKSJVSA-N 594.686 3.776 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2ccccc2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857739938 AEIAPQJTXTXFIH-NDEPHWFRSA-N 566.662 3.723 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)c1cc3c(nc1OC)CCC3)CCNC(=O)CC2 1875242737 ZGSXCOJUUZMJRR-NDEPHWFRSA-N 628.726 3.798 0 50 KHAA COc1ccc(O)cc1C(=O)N([C@H](C(=O)NCC(C)C)c1cnc(N(C)C)nc1)[C@H](C)COc1cccc(C)c1 2325823496 VDKFGQGKQKKLBX-ZBLYBZFDSA-N 549.672 3.988 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cccc3cc[nH]c23)CC1=O 2356135065 OKINOGJGCBWGLO-MGBGTMOVSA-N 571.722 3.743 0 50 KHAA Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 1031993 TYKRKVIKOGAHIV-UHFFFAOYSA-N 504.612 3.935 0 50 KHAA COc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1 8597732 VOKFQDAZKRGQKV-XMMPIXPASA-N 500.935 3.649 0 50 KHAA CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC(C)C 20214208 DRNOCGVFAGPQLA-UHFFFAOYSA-N 517.633 3.642 0 50 KHAA COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225426153 OFDYUIDJOABOBZ-NHCICSSKSA-N 534.609 3.609 0 50 KHAA biogenic COC(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586843 YOTUOWWGXKPQHB-NRFANRHFSA-N 569.607 3.642 0 50 KHAA biogenic CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CN(C(=O)c2csc(-c3ccc(C(F)(F)F)cc3)n2)C[C@H](Cc2ccccc2)NC1=O 1704321377 LGZVSHJFDVGXNL-LAZUHDBESA-N 712.795 3.649 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)Cc2c(F)cccc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1775979832 NKNVYVOUEBQOIB-MGBGTMOVSA-N 646.156 3.856 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@@H](C)C(N)=O)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443416 PWUIJWRMIDYFDF-PWNDQGHQSA-N 597.020 3.547 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)[C@@H](O)c2ccccc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857696933 FTDGLQGNAWBGSU-HVNZXBJASA-N 634.705 3.614 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2060492 WTGRYZFHZMWJOO-GTWFGUSFSA-N 514.603 3.969 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCNc3ncccn3)c(=O)cc1[C@@H](NC(C)=O)CC2 253414787 YPJXFJMMSIVMJS-VWLOTQADSA-N 618.735 3.854 0 50 KHAA biogenic COc1ccc(CCn2c(=O)nc(O)c3cc4c(nc32)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C4=O)cc1 824668756 PJWDJDBQWSRYQK-WYIRRWHOSA-N 592.004 3.808 0 50 KHAA biogenic CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2ccncc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1857707332 OIMQGPTWOHZLCR-HKBQPEDESA-N 601.144 3.543 0 50 KHAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1 2881910 UZNQIAFLRUMVDC-KRWDZBQOSA-N 526.884 3.852 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2909562 RFFJGOBINCSFCT-NVINZXKXSA-N 559.644 3.612 0 50 KHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2CCc2ccccc2)sc2c1CCCC2 3625040 PJUMEJUJRRYFJV-UHFFFAOYSA-N 512.657 3.916 0 50 KHAA CC(=O)O[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 39262617 GCZABPLTDYVJMP-TVQWTUMOSA-N 504.491 3.583 0 50 KHAA in-vitro O=C(Nc1ccc(I)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl 59766030 RQYUHTLEEFNPDJ-UHFFFAOYSA-N 548.208 3.912 0 50 KHAA COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 68249103 CMJCXYNUCSMDBY-ZDUSSCGKSA-N 540.021 3.908 0 50 KHAA world COc1cc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(=O)O 217928292 DEOYAAARPBIWRY-HXUWFJFHSA-N 532.549 3.714 0 50 KHAA biogenic CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1 252549416 RDVLNWVVJVTYLP-GIKDVTHCSA-N 666.797 3.653 0 50 KHAA COc1cc(Br)c(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)cc1C(=O)O 1875343445 IYYQQSOVWPSCTC-UHFFFAOYSA-N 503.758 3.502 0 50 KHAA O=C1O[C@@H](C(=O)N2CCn3ncc(-c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)c3C2)Cc2c(F)cc(Br)cc21 2325832977 WNVICRUDHPXPHM-AREMUKBSSA-N 617.439 3.606 0 50 KHAA CN1C(=O)N[C@@](C)(c2ccc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871554 PZNBJRNEBHKQOZ-JOMNFKBKSA-N 568.655 3.991 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2918880 NKYCFKVUGUWAIV-VLOXRPPESA-N 557.466 3.974 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 4262460 UXDPXZQHTDAXOZ-STOIETHLSA-N 705.839 3.593 0 50 KHAA biogenic,in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5707037 RRRJTMPSYKCMGZ-UPVQGACJSA-N 512.603 3.897 0 50 KHAA Cc1nn(CC(=O)N2CCCC2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 12845888 ZBJXMYMSFHGITC-WMZOPIPTSA-N 505.501 3.824 0 50 KHAA CC(C)NS(=O)(=O)c1cc(NCc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccc3c(c2)COC3)c1 14744335 DLQPYDZFPAAYFL-UHFFFAOYSA-N 509.584 3.997 0 50 KHAA 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 98052859 RCINICONZNJXQF-YUKVPPSFSA-N 853.918 3.736 0 50 KHAA biogenic,in-man COc1cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)cc(OC)c1OCCCN 1857706800 RDHQSDIVJHHZDL-DEOSSOPVSA-N 539.673 3.670 0 50 KHAA CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N(C)Cc2ccccc2N2CCOCC2)CC1 1875334419 NMCLKASFYFTRHB-UHFFFAOYSA-N 505.585 3.635 0 50 KHAA O=C(NCC(=O)N1CCN(c2ccccc2)CC1)N[C@H](c1cccc(C(F)(F)F)c1)C1CCOCC1 1875351606 BWLGKQBFQTVDIX-DEOSSOPVSA-N 504.553 3.821 0 50 KHAA C[C@@H](C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2nc1O 1875353275 YXWFKUGTTWINPZ-GOSISDBHSA-N 511.600 3.791 0 50 KHAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)c(OCC(=O)OCC)c(OC)c2)NC(=S)N1 1123675 KFZZSNFYXGNISZ-GOSISDBHSA-N 515.426 3.536 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2302026 ILPRIKGUYOUMGN-VZIOXZNFSA-N 510.637 3.537 0 50 KHAA O=C(N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 4552309 AIJAKDWIPKLHEV-SXOMAYOGSA-N 526.593 3.718 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(OCc5ccccc5)cc4)CC3)nc21 29748993 QSIDZUBYHBSBPU-UHFFFAOYSA-N 544.637 3.608 0 50 KHAA CC(C)[C@@H](C(=O)NCCCCCCCNC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 97950521 NCVSSISBNFBYRI-MKPDMIMOSA-N 588.705 3.811 0 50 KHAA COc1ccc(CN2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)c3cc(S(=O)(=O)N5CCN(Cc6ccc(OC)cc6)CC5)ccc3-4)CC2)cc1 150499482 LMVZWYIJMGERIR-UHFFFAOYSA-N 716.882 3.928 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccncc2Cl)CCCCNC(=O)[C@@H](C)NC1=O 1704322888 PLFAHHNQHAIKOC-XGJRVREISA-N 675.230 3.664 0 50 KHAA C[C@H](OC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1875352230 YCYLSCXMSBFCJC-AWEZNQCLSA-N 546.399 3.533 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(C)cc2C)cc1 627997 IGCUBJICDCFTEF-UHFFFAOYSA-N 515.657 3.842 0 50 KHAA O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)N1CCOCC1 823364 MPTXKDUYVIRACY-UHFFFAOYSA-N 550.823 3.907 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2918894 MYSZFADBIAZXSV-JUTHHCEFSA-N 573.465 3.587 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2997338 GZHVNCQXZHEMQH-KLKBWYFJSA-N 544.629 3.977 0 50 KHAA CCn1cc(C(=O)NCCCN2CCC[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 17357037 XHCLGPOEADWLEO-QFIPXVFZSA-N 550.725 3.620 0 50 KHAA CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1[C@H](C)Oc1ccc(F)cc1F 20214748 UFDZGTMNDPUKNN-LBPRGKRZSA-N 510.592 3.914 0 50 KHAA CCN(CC)c1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N(CC)CC)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N2CCOCC2)n1 198087831 GBORDDCHFBZYGE-MDZDMXLPSA-N 840.990 3.573 0 50 KHAA CCc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)C(=O)N(CCCO)CC(=O)N[C@H]3C2)s1 952862472 AFQDCSJPMQBVMR-UIOOFZCWSA-N 607.729 3.866 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)CCc1c[nH]c3ccccc13)CCNC2=O 1857725807 NWOFPACFLZMPPA-HSZRJFAPSA-N 635.725 3.896 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3cn4ccsc4n3)C[C@@H]21 1875239881 PGCGZGPRZULFBO-VQTJNVASSA-N 518.595 3.502 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Cl)c(Cl)cc1Cl 1058958 KQHCUKRIANMFRR-UHFFFAOYSA-N 540.878 3.836 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl 2279141 CQZHLTMLEZBRCF-CVGPFBNFSA-N 513.015 3.859 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 101783218 QDCBEGXXNGZTON-QNYAKKFESA-N 572.593 3.742 0 50 KHAA O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(N2CC[C@H]3[C@@H](CCCN3Cc3ccccc3)C2)nc1 1875325658 RWGZVASGIMRTHN-VXNXHJTFSA-N 529.607 3.856 0 50 KHAA COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)c(Cl)c1)n2CC(=O)O 2325893115 SODCACLOSHDAPG-UHFFFAOYSA-N 504.870 3.667 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cccs1 6488175 RFIBIXYCJPBILM-GTENMVSRSA-N 519.442 3.631 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cnn(C)c3)cnc2n1CCCc1ccccc1 14746291 OITINAVFNIOTSM-NRFANRHFSA-N 516.602 3.776 0 50 KHAA CCOC(=O)c1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59775426 YGFVQVNBBAJQSU-UHFFFAOYSA-N 558.609 3.732 0 50 KHAA NC(=O)c1ccc(NC(=O)c2cc(I)cc(I)c2I)cc1 150445332 PUEWLXGWQXKSQX-UHFFFAOYSA-N 617.950 3.852 0 50 KHAA O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN([C@H](c4ccc(Cl)cc4)c4nnnn4C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 245242148 CXXROTRHFWUWOR-LFOZJFAMSA-N 554.006 3.920 0 50 KHAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@@H](Oc3ccccc3)[C@H]2/C=C/c2ccccc2)O1 253390526 SIJCESLFPDXFCO-XFXIWISRSA-N 507.583 3.755 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3c(C)nn4c(C)cc(C)nc34)CC[C@@H]1OCc1cccc(c1)O2 952867877 UYRTUPXRCWUMMU-VMPREFPWSA-N 626.714 3.895 0 50 KHAA O=C1CCc2cc(-c3csc(NC(=O)C(=O)N4CCC[C@H](CNC(=O)Nc5cccc(F)c5)C4)n3)ccc2N1 2325872523 BECUEJFMOXNJCR-MRXNPFEDSA-N 550.616 3.833 0 50 KHAA Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2cccc(Cl)c2)n(C)c1=O 720452 QPRXEBRLQOLKKX-UHFFFAOYSA-N 553.950 3.765 0 50 KHAA CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)C1 15069002 QBWRXXYDMGDLCI-QFIPXVFZSA-N 509.647 3.881 0 50 KHAA CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@H]3CC[C@@]5(C)O)[C@@H]12 252693179 BMDQWPICGOIWPR-PRJNQOARSA-N 637.814 3.954 0 50 KHAA biogenic COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(Cc3ccc(C(C)C)cc3)C2)nn1 299758061 ADLLBXBWQCVCER-KCWPFWIISA-N 514.630 3.844 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCC3CCCC3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952864318 ZZCXHUHCRIJHHI-NSOVKSMOSA-N 593.721 3.898 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1cc(CN3CCCCC3)cs1)CCCNC(=O)[C@@H](C)NC2=O 1704324144 XTGVKAZTNPRVBO-XMMPIXPASA-N 593.798 3.743 0 50 KHAA COc1cc(-c2[nH]c(-c3cccnc3-n3cnc(Br)n3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526510 JZXVHQZXKWISET-UHFFFAOYSA-N 537.330 3.830 0 50 KHAA CCOC(=O)CSc1nnc2n(CC(=O)OCC)c3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3 1077910 HWUWMLBMRYMMLN-UHFFFAOYSA-N 510.616 3.534 0 50 KHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccc(OC)c(OC)c3OC)C(C(=O)OC)=C2)cc1 1140855 WSBXQSSUKAYNEQ-UHFFFAOYSA-N 511.527 3.607 0 50 KHAA Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC[C@H]1CCCO1 4030428 NCGKYMQMCVUZEC-JOCHJYFZSA-N 531.638 3.834 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc4c(c3)OCCO4)CC(=O)N1CC2 1704328358 ZEURLKIQIBPXAF-WJOKGBTCSA-N 574.630 3.501 0 50 KHAA CCOc1ncccc1C(=O)N1CCCCNC(=O)c2ccc(OC)c(c2)Oc2cccc(OC)c2CNC(=O)[C@@H](C(C)C)NC(=O)C1 1857698961 CGFSFZQBTPYCER-WJOKGBTCSA-N 661.756 3.713 0 50 KHAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 20602120 DBVFVOHJSOLEPE-JGTYQCAFSA-N 518.042 3.878 0 50 KHAA COc1cc(NC(=O)CNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)ccc1N1CCCCS1(=O)=O 263586648 WMKLHCDOVWDFRH-VWLOTQADSA-N 680.780 3.852 0 50 KHAA biogenic COc1cc2ccc1CNC(=O)C1(CCN(C(C)=O)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816955 BXYPVGJVNRBIGP-UHFFFAOYSA-N 589.645 3.695 0 50 KHAA Cn1cnc2cc(C(=O)N3CCCC(=O)N4CCCC[C@@H]4CCc4cccc(c4)OCC3)ccc2c1=O 1857706998 VQENSIYBGALLKE-HSZRJFAPSA-N 502.615 3.562 0 50 KHAA Cc1cc(C(=O)N2CCC(C(=O)Nc3cccc(-c4nn[nH]n4)c3)CC2)c2ccc(Br)cc2n1 2325871488 NDDPOPMXBGDKKE-UHFFFAOYSA-N 520.391 3.977 0 50 KHAA Cc1cc(C)n2nc(C)c(C(=O)N3CC(=O)N[C@@H](C(C)C)c4nc(cs4)C(=O)N[C@H](C(C)C)c4nc(c(C)o4)C(=O)N[C@H](C)C3)c2n1 2356135455 FMOLOGOTSWNCCH-JHTITAFHSA-N 663.805 3.622 0 50 KHAA CCN1CCN(C2CCN(C(=O)c3ccc(-c4ccccc4OC)nc3N3C[C@H](C)O[C@H](C)C3)CC2)CC1 23095261 MVRMXOCBASIKPJ-ZRZAMGCNSA-N 521.706 3.613 0 50 KHAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 100832107 VKJJCLVHFFZCTE-HXUWFJFHSA-N 528.436 3.800 0 50 KHAA O=P(O)(O)COc1ccccc1OCCOc1ccccc1OCCOc1ccccc1OCP(=O)(O)O 110282425 LOSRDQMOKAZQEU-UHFFFAOYSA-N 570.424 3.630 0 50 KHAA COC(=O)[C@H](CCSC)NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 253400252 DTTXIPZWZMWXGI-HPJWIMSGSA-N 629.776 3.710 0 50 KHAA biogenic COc1cccc(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)c1C 952858206 ZDFAMVPWPAUTFJ-LSYYVWMOSA-N 543.620 3.716 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]1OCc1cccc(c1)O2 952862070 JLKKQURIVHGPLT-VMPREFPWSA-N 620.751 3.727 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)CCNC(=O)COc2ccc(cc2OC)C1 1775982029 GGBNIOCOZPBKSV-PGUFJCEWSA-N 662.788 3.556 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccc(N(C)C)nc2)CCNC(=O)COc2ccc(cc2OC)C1 1857704335 OIIITPBNFYYSIH-UUWRZZSWSA-N 625.811 3.592 0 50 KHAA CCN1CCN(C(=O)Cc2cn3ccsc3n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726009 DZWBQWDAXYWOBT-JOCHJYFZSA-N 649.818 3.599 0 50 KHAA O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)N[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875350603 UANLQUXJLUXSAV-LJQANCHMSA-N 541.515 3.665 0 50 KHAA O=C1N[C@H](C(=O)N2CCCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CCOc3cccc(c3)-c3nccn3CCC2)CO1 2356138772 QBCQWBRXDDDHGV-DEOSSOPVSA-N 635.665 3.760 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2OC)cc1 59738484 NHXQKWQWONVAML-UHFFFAOYSA-N 530.046 3.901 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)cc1 225519019 RWOUOOQJXSSANA-HSZRJFAPSA-N 515.385 3.971 0 50 KHAA CC(=O)c1c(C)nn(CCC(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)c1C 1616109482 IMSSVJLBGYVNCK-IZLXSDGUSA-N 601.704 3.581 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1ccc(-c3cc[nH]n3)o1)C2 1772713982 VYDKHPSNRLBDRC-MUUNZHRXSA-N 655.756 3.674 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(S(=O)(=O)Cc1ccc(F)cc1)CCNC(=O)CC2 1857723989 GOSIKWJTWZCSGL-HHHXNRCGSA-N 625.719 3.734 0 50 KHAA Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(OC(F)(F)F)cc3)C2)n1 12452440 ZAPQLBBPMFTTDU-YADHBBJMSA-N 523.625 3.891 0 50 KHAA Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(OCCc2ccccc2F)c1)[C@H]1CCCCNC1=O 14982481 ZVIAOWSCRVSFBL-DEOSSOPVSA-N 515.607 3.912 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1cccc(Cn3nc(C)cc3C)c1)CCCNC2=O 2356134352 JYINKOPXUVMAHA-YTTGMZPUSA-N 656.788 3.625 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)Cc4csc(C)n4)C3)CN1C(=O)CC2 2356134370 KNRZBMMZSAHJHK-FBILRYNDSA-N 582.767 3.552 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CN1CCOC1=O)CCCCN(C(=O)c1ccc(N(C)C)cc1)CCn1ccnc1-2 2356134410 LUXSXAXXXSBZPL-UHFFFAOYSA-N 618.735 3.611 0 50 KHAA COC(=O)[C@@H](NC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C)C(C)C 253397979 BUORYWXMOPJOPI-FAQZDJIUSA-N 597.709 3.613 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC)c(OC)c2OC)C[C@@H]1C 888090022 WSXVIBSYQAHQQG-DLGJVBJMSA-N 654.072 3.864 0 50 KHAA CCN1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724028 IRRMZETUDGRCTD-RUZDIDTESA-N 681.856 3.511 0 50 KHAA CCc1c(C(=O)N2C[C@H]3CCC[C@H]2[C@@H]3c2cn([C@@H](C)c3ccc(Br)c(C)c3)nn2)cnc2c1c(=O)n(C)c(=O)n2C 2325832704 PANWZQXPVXMTCA-JKDBKWGBSA-N 620.552 3.875 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2067149 OBOMQHBXQPCFBE-FNGUVFISSA-N 513.413 3.569 0 50 KHAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(OCC)c1OCC 5948468 RLJVHLNYYWSATP-UHFFFAOYSA-N 514.648 3.678 0 50 KHAA Cn1c(=O)c2c(-c3ccccc3)n(-c3cc(Br)c(N)c(Br)c3)cc2n(C)c1=O 12428157 UKSAAYSIOHMRRJ-UHFFFAOYSA-N 504.182 3.802 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1 102290761 JHYRTJIAYJYKSP-RUZDIDTESA-N 547.656 3.996 0 50 KHAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12 257373296 UVFAEQZFLBGVRM-GHFJTSGJSA-N 763.889 3.540 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3ccccc3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952864816 PJOLQONOOCYERJ-VMPREFPWSA-N 601.700 3.561 0 50 KHAA COc1cc(OC)c(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)cc1OC 1875240097 IALOWJYPJLPXDI-LEWJYISDSA-N 548.592 3.890 0 50 KHAA COc1ccc(CN(C(=O)c2cn(C)c(O)n2)[C@@H](C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnc(C)cc2OC)cc1NC(C)=O 2325851707 GTRLOWOMPGRWMD-RNWIMVQKSA-N 679.775 3.704 0 50 KHAA COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)ccc1OC 217890630 PDOAFNLPYNXTQM-INIZCTEOSA-N 548.500 3.881 0 50 KHAA biogenic COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1cc(C)nc3c(C)cc(C)cc13)CCCNC(=O)CC2 952865174 NTIURFXQRPFHSV-SANMLTNESA-N 645.801 3.886 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857707258 KMCNOMHYAMNSOP-SQIDWUMKSA-N 687.886 3.824 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1=O 2356134417 LZQXLAONLSCCIQ-PMERELPUSA-N 621.175 3.603 0 50 KHAA CCOc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)cc1 2799175 SMCUQUKSMDGNFQ-AUSIDOKSSA-N 588.689 3.562 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2997380 GQFTXVMUDVHCTA-RISWYLRJSA-N 574.611 3.774 0 50 KHAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(OC)c(OC)c3)c(N3CCOCC3)nc2c1 14990824 MBIFYPIPKSMYJP-XMMPIXPASA-N 521.614 3.919 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)OC)c1C 16361025 KMLVMHRNKMBMTH-UHFFFAOYSA-N 518.661 3.606 0 50 KHAA CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 257459696 JXLYSJRDGCGARV-LANBUECVSA-N 810.989 3.991 0 50 KHAA in-vitro CCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)n1 8917473 SXULTOGYXWZLJL-AWEZNQCLSA-N 504.859 3.834 0 50 KHAA C[C@@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCCC5)CC4)cc3c(C(=O)O)c2C1 9970043 NVGFCHFUTAGAED-GOSISDBHSA-N 513.660 3.861 0 50 KHAA COC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1C[C@](O)(C/C=C/[Si](C)(C)C)[C@H]5[C@@]2(C(=O)OC)[C@H]4C[C@]3(O)C/C=C/[Si](C)(C)C 247502625 FZMYMLQTAIMKJG-WHPZNBKXSA-N 532.826 3.960 0 50 KHAA CCN1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)c2csc3c2CCCC3)N(C(=O)CC(C)C)CCC1 1704337273 UIUNFMISCMRIJI-URXFXBBRSA-N 516.752 3.707 0 50 KHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 1143462 QPGZXHWWSVUVPF-UHFFFAOYSA-N 532.464 3.967 0 50 KHAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 113079832 DALMAZHDNFCDRP-VMPREFPWSA-N 601.704 3.614 0 50 KHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 245238365 LZCWKWTUAHYDHP-DTSZKROOSA-N 595.092 3.667 0 50 KHAA CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2cccnc2)no1 1776111752 OGZQTSNNJPTZJH-QGZVFWFLSA-N 516.645 3.864 0 50 KHAA CCN1CCN(C(=O)c2cnn3cccc(C)c23)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724906 RLSFCTCHPAXLAS-XMMPIXPASA-N 643.789 3.917 0 50 KHAA CCOC(=O)C1(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)CCN(C(=O)c2cccc(OCc3cn4cc(C)ccc4n3)c2)CC1 2325835979 ZJONJSSSOZXGAY-UHFFFAOYSA-N 749.877 3.843 0 50 KHAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)C(=O)N2CCc3ccc(Br)cc3[C@@H]2CO)c1 2325878719 ZFXZAUBNFPDHPU-QHCPKHFHSA-N 537.414 3.828 0 50 KHAA CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5707039 RRRJTMPSYKCMGZ-VWNXMTODSA-N 512.603 3.897 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccccc1 8443357 TUFKKRVWKDFJCK-UBXANZILSA-N 513.413 3.569 0 50 KHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1C(=O)OC(C)C 20294944 HVMMPGOJOQVEMW-UHFFFAOYSA-N 527.474 3.784 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252552904 VFFGQQZCIHBJFT-RUZDIDTESA-N 632.714 3.633 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccccc3-c3ccccc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1 1704328405 NZTDVKXBIVNWNM-QWWNLRCWSA-N 683.850 3.722 0 50 KHAA COc1ccc(C(=O)[C@@H](NC2CCN([C@@H]3CCc4ccccc4NC3=O)CC2)c2oc(C)cc(=O)c2O)cc1 1776111617 HNUHSMFQPYJJJX-AOYPEHQESA-N 531.609 3.594 0 50 KHAA CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2cc3ccccc3o2)Cc2ccc(cc2)OCCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O 1857704328 NZNSCKXJZIECBH-WMVJKMFWSA-N 677.762 3.559 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940195520 VBKGZWXWRLPNHT-AREMUKBSSA-N 574.657 3.743 0 50 KHAA Cc1noc(C)c1C(=O)N1CCCOc2cccc3c2OC[C@@]2(CNC(=O)CCC1)CN(C(=O)c1ccc(Cl)cn1)C[C@@H]32 2100534180 XESYXQSBYPPAKY-GTYOFVGBSA-N 608.095 3.780 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3ccccc3OCc3ccccc3)C[C@@H]1NC2=O 2356161747 IDILDZPKFQEGQA-CMVGPNDKSA-N 637.689 3.993 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2997340 GZHVNCQXZHEMQH-LKWZWFHSSA-N 544.629 3.977 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 11967805 CSJUUOGIFYNWAL-GDLZYMKVSA-N 540.708 3.752 0 50 KHAA CCOC(=O)C1=C(CN(Cc2cccnc2)C(=O)c2ccc(OC)cc2)NC(=O)N[C@H]1c1cccc(F)c1 12412623 ITQXLQLUPFIJOD-VWLOTQADSA-N 518.545 3.743 0 50 KHAA CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1 101361982 BKKXTJSPNFZTMN-CPKBAGSISA-N 584.581 3.848 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(c3cc(N)nc(SC)n3)C[C@H]1NC(=O)CC2 1616091252 KSEVYJZZJGBEBH-RTWAWAEBSA-N 521.643 3.808 0 50 KHAA COc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1206713 PPPXOMXCGOVFIN-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(C(=O)O)c4)C5=O)cc3C2=O)c1 4065213 WQYGJLQUPWBGBF-UHFFFAOYSA-N 620.482 3.748 0 50 KHAA CCOC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 59651257 HPTNBPFMUFHRCP-UHFFFAOYSA-N 558.609 3.732 0 50 KHAA COc1cc2c(cc1OC)[C@]13CCN4CC5=C(C6=C7CN8CC[C@]9%10c%11cc(OC)c(OC)cc%11N%11C(=O)C[C@H](O6)[C@H]([C@H]7C[C@@H]89)[C@@H]%11%10)O[C@@H]6CC(=O)N2[C@@H]1[C@H]6[C@H]5C[C@H]43 247923961 DDRMQYJDYAFROU-CQKCHWCNSA-N 758.872 3.888 0 50 KHAA Cc1c(C)[n+]([O-])c([C@H](c2cccc(OC(F)F)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588046 OLEJFOPCMNXYKJ-HXUWFJFHSA-N 500.498 3.972 0 50 KHAA CCOc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OC)cc(c4)C(=O)NCCCC(=O)N[C@H]3C2)o1 952858168 VYCHSXNKHKNQLJ-UIOOFZCWSA-N 577.634 3.919 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)Cc1cc3c(cc1Cl)OCCO3)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100532824 BPDWHGQFHDHNSF-NDEPHWFRSA-N 688.181 3.681 0 50 KHAA Cc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)[C@H]2COc3ccccc3O2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325831729 OZPIJADBGZXGQT-UFHPHHKVSA-N 605.634 3.666 0 50 KHAA C[C@]1(C2CC2)NC(=O)N(c2ccc(CNC(=O)c3c(Cn4cc(-c5cc(F)c(F)cc5F)nn4)nn4c3CCC4)cc2)C1=O 2325831901 SQPMJXZBCLAVJM-SSEXGKCCSA-N 604.593 3.708 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)Cc4ccc5c(c4)OCO5)C3)CN1C(=O)CC2 2356134232 FNETXBYYCQQFLI-OIKPOIBNSA-N 605.732 3.516 0 50 KHAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 12416543 TXTDUYJAYZROHX-ASSGYOTOSA-N 511.603 3.891 0 50 KHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC)c(OC)c5)CC4)c3C2=O)cc1 14882869 NRQAZOBUUMQOQZ-UHFFFAOYSA-N 501.583 3.831 0 50 KHAA CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](CCCCC(=O)O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 64858085 OAAJIKJWVLPDPR-VVDZJJGOSA-N 609.786 3.806 0 50 KHAA in-vitro COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)Cc1cc(OC)c(OC)c(OC)c1)CCCCNC2=O 1857702966 KMPQAXBHHYAVCJ-PGUFJCEWSA-N 720.820 3.874 0 50 KHAA O=C1COc2ccc(S(=O)(=O)N3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)cc2N1 1857705727 SNFKXPPLSADNEN-QFIPXVFZSA-N 513.660 3.668 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H](Cn3ccnc3)c3ccccc3)cc(c1)-n1ccnc1-2 1857725881 QXKORTVMKXQTOZ-AREMUKBSSA-N 548.603 3.924 0 50 KHAA CC(C)CCN1C(=O)CCCN(C(=O)c2cc(-c3ccccc3)no2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857739910 YNNGFZKJLBZAHK-HSZRJFAPSA-N 560.699 3.863 0 50 KHAA 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@H](OC(C)=O)C[C@@]43O)C2)O[C@@H](C)[C@H]1O 2053472081 JLPDBLFIVFSOCC-BUOBBKCLSA-N 576.727 3.681 0 50 KHAA CCOC(=O)[C@H](NC(=O)c1cccc(-n2cc([C@H](C)NC)nn2)c1)c1ccc(Br)c(Cl)c1 2325842763 HUWOJEFMYQFHBU-RNODOKPDSA-N 520.815 3.998 0 50 KHAA O=C(NS(=O)(=O)c1cc(F)c2ccccc2c1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 2325871603 RPWTVHJVXIHYHU-UHFFFAOYSA-N 567.664 3.604 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2865529 UPPUUISIEOAUQO-UHFFFAOYSA-N 500.005 3.966 0 50 KHAA O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@H]2CCCCN2)C1 60325171 BSMCAPRUBJMWDF-QGZVFWFLSA-N 531.316 3.781 0 50 KHAA in-vitro CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ON=C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)[C@@H]2C1=O 221558213 UOIZHPBMVCRLQB-CKNLXJGOSA-N 592.749 3.602 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c3c(c2)OCO3)C[C@@H]1C 888089487 HMBLDLRTELJKAI-COQSSRMXSA-N 638.029 3.576 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc3ccccc3n(C)c2=O)C[C@@H]1C 888090310 RCIMECCMTVFODW-HXPQZFLZSA-N 645.068 3.691 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccoc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615706548 NNUHHXJAQPTLRR-SXOMAYOGSA-N 563.651 3.849 0 50 KHAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br 1126664 OUNNUYXTYZVASU-JOCHJYFZSA-N 532.391 3.975 0 50 KHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 2853465 PPJJVUUYVNKUQM-UHFFFAOYSA-N 510.568 3.787 0 50 KHAA CCOC(=O)N1CCC(Nc2cnc3c(c2)c(NC(=O)CCc2ccccc2)c(C(=O)OC)n3C)CC1 14537119 ATIMTLUZOMTJDM-UHFFFAOYSA-N 507.591 3.964 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1csc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857706399 INLAYQJRJCHCMH-UNPOMIEPSA-N 728.920 3.857 0 50 KHAA O=C1NCCN(C(=O)COc2ccc(F)cc2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4cc[nH]c4c3)C[C@H]12 1875242310 RQQIQVRZSWOBCA-WDYNHAJCSA-N 584.648 3.969 0 50 KHAA Cc1nn(CC(=O)N2CCCC2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 12845894 ZBJXMYMSFHGITC-SJLPKXTDSA-N 505.501 3.824 0 50 KHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 247804755 YGUJCLINQPHMLA-YYHMRPRLSA-N 596.687 3.834 0 50 KHAA O=C(Cc1ccccc1)NN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254486338 UMULKYSESROUSY-WKDWLMTLSA-N 571.071 3.720 0 50 KHAA C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1 725382019 PUIXMSRTTHLNKI-UHFFFAOYSA-N 561.470 3.545 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)Cc3ccsc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615694688 XKWOPUSLLFMUOL-SXOMAYOGSA-N 547.677 3.790 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3cccn4c(Br)cnc34)no2)CC1 2325849886 DHIBQBGRRDVJGM-UHFFFAOYSA-N 546.403 3.502 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4cn5ccccc5n4)C3)cc2)CC1 14992768 VTSBZJVTOLDQIC-HSZRJFAPSA-N 505.619 3.540 0 50 KHAA CN1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14536065 IQHYAPBFOCHOMD-ZWEKWIFMSA-N 504.675 3.558 0 50 KHAA COc1ccccc1C(=O)OC[C@H]1O[C@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC 101136923 JLVRZJNKSOOYJV-YTEUAAESSA-N 566.559 3.692 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1cncc(Cl)c1)CCNC2=O 1875240974 MBNABKOYFOWSSN-MUUNZHRXSA-N 632.121 3.780 0 50 KHAA CC(=O)O[C@@H]1C2=C(O)[C@H]3[C@H](OC(C)=O)[C@H]4[C@H]5[C@H](OC(C)=O)[C@@H](C(O)=C6[C@H](OC(C)=O)c7cc(C)cc(O)c7C(=O)[C@]653)[C@@]24C(=O)c2c(O)cc(C)cc21 2332925092 CZOHKEPYIVXWKN-BYZRQQNSSA-N 714.676 3.995 0 50 KHAA COc1cc(C[C@@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OC)c1OC 16293614 COPQEPDMDAYYPS-NDEPHWFRSA-N 503.555 3.861 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 59603169 LGLPDPAAQIIUAW-UHFFFAOYSA-N 561.682 3.568 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 252527545 CVOPJGXEVFAMOX-NIQGLAOKSA-N 594.753 3.900 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)CCCn1nnc(-c3ccc(F)cc3)n1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356139918 MONAEHXSOGFXRY-MERSGSKISA-N 708.821 3.613 0 50 KHAA C[C@@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 95561079 RERVSJVGWKIGTJ-AJMCURBUSA-N 518.691 3.923 0 50 KHAA biogenic,in-vitro COCCCN1CC(=O)N[C@@H]2CN(C(=O)C3CCC3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615703511 ILMVZDSRNNCTJN-IZLXSDGUSA-N 593.721 3.701 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@@H](c1cccnc1)N1CCOCC1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704686 BNJFVKTXGOYYLY-MGBGTMOVSA-N 597.716 3.506 0 50 KHAA O=C(Cc1csc(NC(=O)c2ccccc2I)n1)N[C@H](CO)[C@@H]1CCc2ccccc21 2325861320 MMSBHJZDNHXQSC-YLJYHZDGSA-N 547.418 3.750 0 50 KHAA O=C1CCCN1CCCN(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C(=O)c1ccco1 12217718 ZPZXIPYSMOZRJN-UHFFFAOYSA-N 502.615 3.808 0 50 KHAA O=C1CCCN1CCCN(Cc1cc2cc3c(cc2nc1N1CCC(O)CC1)OCO3)C(=O)CC1CCCC1 14884870 CYDDVUVKBUIXQD-UHFFFAOYSA-N 536.673 3.846 0 50 KHAA CCOC(=O)[C@H](C)Oc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 59608105 DCQXFZAURBOJFY-FPTDNZKUSA-N 590.427 3.841 0 50 KHAA O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1 244852695 UWWJSPVLMATXKH-GMVCYHGDSA-N 502.308 3.680 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(CO)cc3)C[C@@H]1NC(=O)CC2 952865747 RQZYMPMUBYGGGR-IZZNHLLZSA-N 516.594 3.842 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](CCS(C)(=O)=O)c3nc(-c4ccc(Cl)cc4)no3)CCSCC2)o1 1776111546 DVOQUYRLWSADNO-GOSISDBHSA-N 582.100 3.804 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)Cc1cnc3c(C)cccn13)CCNC(=O)CC2 1857724290 SZNDAGVRVNIXDQ-NDEPHWFRSA-N 625.726 3.791 0 50 KHAA CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 651507 ZOZLEAOLXSYANB-RQLGBQGVSA-N 503.653 3.769 0 50 KHAA CO[C@@H]1[C@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 11616153 YJQPYGGHQPGBLI-TXGFFYAOSA-N 612.632 3.627 0 50 KHAA biogenic,world CCN(CC)C(=O)CO[C@@H]1CN(CCc2ccccc2)C(=O)CN(C(=O)c2csc(-c3cccs3)n2)C1 102253860 QKVTUYWFZSPKCO-OAQYLSRUSA-N 540.711 3.652 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)[C@H]21 253406753 JFJIELREPXLGPS-MMOLPGFLSA-N 546.668 3.980 0 50 KHAA biogenic COc1c(O)cc2oc(-c3cc(CC[C@H](C)CO)c4c(c3)C[C@@H](O)C(C)(C)O4)c(OC)c(=O)c2c1O 299817394 AOOXRYIETPBDAU-ORAYPTAESA-N 500.544 3.524 0 50 KHAA biogenic COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cc4c(nc3O)CCCC4)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952859230 PPDZRFGABQTEMG-NYDCQLBNSA-N 640.737 3.930 0 50 KHAA COc1ccc(-c2ccc(C(=O)N3CCc4ncn5c4[C@@H]3c3cccc(c3)OCCCNC(=O)C5)o2)cc1 1775980761 JKWFJXIRNPSXEW-MHZLTWQESA-N 512.566 3.838 0 50 KHAA CC(C)(C)NC(=O)[C@H](c1cccc(CC2CCC2)c1)N(CC[C@H](O)C1CCCC1)C(=O)CCn1cc[nH]c(=O)c1=O 2325839390 RLHUVYFUIQPHRD-XCZPVHLTSA-N 566.743 3.695 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(OC)cc3)C2=O)cc1 1123536 HFTYQDURCLJRIH-QHCPKHFHSA-N 545.548 3.967 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5928162 LFJZJAOIFHWEHJ-QDSKXPNFSA-N 527.618 3.994 0 50 KHAA COC(=O)CN[C@H](c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 19772757 CZVMEYOPRBGLDF-HSZRJFAPSA-N 524.843 3.615 0 50 KHAA COc1ccc(CCN2C(=O)c3cccc(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)c3C2=O)cc1OC 105700133 NNJCMJOQPTXYGO-UHFFFAOYSA-N 567.598 3.611 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(N)=O)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 306122918 LAJAFFLJAJMYLK-KHWIFYOGSA-N 539.080 3.550 0 50 KHAA in-vitro CC(C)CCC(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1 1800430758 YKOBZHQVVLRGKR-LVXARBLLSA-N 594.738 3.666 0 50 KHAA CCOC(=O)C1(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)CCN(C(=O)c2cc(-c3cnn(C)c3)nc3c(C)c(C)ccc23)CC1 2325835127 FGLZYVUIICFJEP-UHFFFAOYSA-N 748.893 3.873 0 50 KHAA CC(C)[C@@H]1CCc2nc(O)c(C(=O)N3CCN(CCNC(=O)Nc4ccc(Cl)cc4)CC3)cc2C1 2325879360 RSOLYTSUBKMXJL-GOSISDBHSA-N 500.043 3.781 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc4c(c3)OCCO4)C2)nn1 102014751 GLLWQVVCTILGGO-RSXGOPAZSA-N 553.619 3.557 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386876 GJYWUHFTRFTHQD-LQFQNGICSA-N 748.924 3.747 0 50 KHAA CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1 249841081 SPXIXMYOIAPHLD-HGJUGZPSSA-N 541.695 3.621 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](c2ccc(OC)cc2)c2ncn(C)n2)cc1 824692100 JPVOGORRFTVCFT-XMMPIXPASA-N 514.538 3.955 0 50 KHAA COc1ccc(F)c(F)c1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 1704321606 BPMSFKOFSCHXLQ-YPLLZZNTSA-N 637.728 3.842 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2cc3c(cc2OC)OCCCO3)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772702893 XEBKLVSGUUVPLY-AIQCZSQRSA-N 749.910 3.566 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1csc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857690641 INLAYQJRJCHCMH-JSRYUEOTSA-N 728.920 3.857 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(S(=O)(=O)c1sc3ccc(Cl)cc3c1C)CCCC(=O)NCCO2 1857711546 GANQPMRSAZLTBA-UHFFFAOYSA-N 550.102 3.881 0 50 KHAA O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(N2CC[C@@H]3[C@H](CCCN3Cc3ccccc3)C2)nc1 1875325659 RWGZVASGIMRTHN-WXFUMESZSA-N 529.607 3.856 0 50 KHAA O=C(N[C@H](Cc1cc(Br)cc(Br)c1)C(=O)O)[C@H]1COc2c(F)cc(F)cc2C1 2325877126 JXPVPVISWARQJC-BDJLRTHQSA-N 519.136 3.853 0 50 KHAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 671164 GOKXZCLHNIGYJG-UHFFFAOYSA-N 505.390 3.641 0 50 KHAA CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 12854702 ZBURYZRCYPMSSO-UHFFFAOYSA-N 511.600 3.678 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 96022230 OTWCFKHAYSGFFF-IZBTWGKQSA-N 603.491 3.595 0 50 KHAA C[C@]1(C2=NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1 141411921 PBCOIJSATMQQKO-WIEQDCTASA-N 606.776 3.663 0 50 KHAA Cc1c(C(=O)N2CCN(Cc3cn(-c4ccc(Cl)c(Br)c4)nn3)C(=O)C2)nnn1-c1ccc2ncccc2c1 2325830237 CMDJKTUWPPOCKL-UHFFFAOYSA-N 606.872 3.605 0 50 KHAA COC(=O)[C@H](Cc1cn(-c2ccc(Br)cc2C)nn1)NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 2325832564 LBSCNCSTPCMJOX-VWLOTQADSA-N 601.461 3.860 0 50 KHAA COCCN(Cc1cc2ccc(OC)cc2nc1N1CCN(C(C)=O)CC1)C(=O)/C=C/c1ccc(OC)cc1 12127094 JDPBMPPMYFNSQY-KPKJPENVSA-N 532.641 3.609 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 13897362 SLLFRGFUJSGQFU-DLBLZJNESA-N 514.559 3.757 0 50 KHAA CO[C@@H]1[C@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 17611745 YJQPYGGHQPGBLI-ONJQCEQUSA-N 612.632 3.627 0 50 KHAA biogenic CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc(Br)c1OCC(=O)Nc1ccc(C)cc1 59626691 QFXNBFUPMOVHGE-OAQYLSRUSA-N 532.391 3.975 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(O)c3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615710120 GOWXYDXMKYSNAM-WDYNHAJCSA-N 589.689 3.961 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(O)c3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616110858 OPPVIESGMDCIMM-IZLXSDGUSA-N 543.620 3.505 0 50 KHAA Cc1cc(C(=O)Nc2ccc3nc(CN4CCN(C)CC4)[nH]c3c2)nn1-c1cccc(Br)c1 2325879986 OWLXOAUPNLZJAR-UHFFFAOYSA-N 508.424 3.819 0 50 KHAA Nc1c(Cl)cc(-n2c(=O)c3cc4c(=O)n(-c5cc(Cl)c(N)c(Cl)c5)c(=O)c4cc3c2=O)cc1Cl 677616 DHYVDGGWAKBHNS-UHFFFAOYSA-N 536.158 3.669 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(C)cc(I)cc3C)n2C)cc1OC 1119588 UMFPTKUBHDFBSH-UHFFFAOYSA-N 595.463 3.715 0 50 KHAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2C)cc1 1144659 YAGGWWHAGIDOEZ-UHFFFAOYSA-N 538.855 3.829 0 50 KHAA COc1ccc(CCN2C(=O)N[C@@](NC(=O)c3ccc(C(C)(C)C)cc3)(C(F)(F)F)C2=O)cc1OC 12381677 AFUZICOSHXTYHJ-XMMPIXPASA-N 507.509 3.784 0 50 KHAA COc1ccc2[nH]cc(CCNC(=O)/C(=C/c3cn(S(=O)(=O)N(C)C)c4ccccc34)NC(=O)c3ccc(OC)c(OC)c3)c2c1 150348234 IZCUHDDRRPMNHR-NTFVMDSBSA-N 645.738 3.933 0 50 KHAA C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1 220197997 WNEODWDFDXWOLU-QHCPKHFHSA-N 664.811 3.574 0 50 KHAA in-vitro COC(=O)[C@H](CC(C)C)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253401953 FYFCUXOWQQZYCS-ZCYQVOJMSA-N 597.709 3.759 0 50 KHAA biogenic COc1ccc([C@H](CC(=O)Nc2ccc3oc(=O)ccc3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415580 QTODVYRXSBZQEC-SFHVURJKSA-N 507.495 3.947 0 50 KHAA biogenic O=C(c1ccc(Cl)cc1F)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O 952863541 QAHNSXNGBZKBDL-UHFFFAOYSA-N 526.012 3.677 0 50 KHAA Cc1ncsc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@@H]2C1 1615709501 PNXUIPVMZLCZKE-RPBOFIJWSA-N 548.665 3.565 0 50 KHAA Cc1cc(CC(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(C(=O)COc4cccc(F)c4)CC(=O)N[C@H]3C2)cc(C)n1 2100533905 KUWPFCNCUMZSSA-IHLOFXLRSA-N 588.680 3.571 0 50 KHAA C[C@@H](NC(=O)CCC(=O)NCC(=O)c1cc2c(s1)CCCC2)C(=O)c1ccc(Br)cc1 2325851013 NAXGTYQGLUWBMT-CQSZACIVSA-N 505.434 3.856 0 50 KHAA C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)C(=O)Nc4ccc(-n5cc(Cl)cn5)c(Cl)c4)CC3)cc2NC1=O 2325879033 FZUAUYWBDAIMOA-AWEZNQCLSA-N 556.406 3.959 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2cncc(Cl)c2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356136234 LUCGGSDVCWEAKD-FQEVSTJZSA-N 588.068 3.526 0 50 KHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 1145709 BVFGDXBJJCLAEV-UHFFFAOYSA-N 504.536 3.694 0 50 KHAA CN(C)c1cccc2c(S(=O)(=O)NCCCNS(=O)(=O)c3cccc4c(N(C)C)cccc34)cccc12 2169473 GVQXAPGVWXVSSZ-UHFFFAOYSA-N 540.711 3.772 0 50 KHAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc(F)c5)CC4)c3C2=O)c1OC 12150095 MOSHNFALBVIKLZ-UHFFFAOYSA-N 517.557 3.530 0 50 KHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(O)c(Br)c1Cl 59630739 XTNQQVHYAQVSPI-KRWDZBQOSA-N 524.755 3.870 0 50 KHAA O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386909 LAHSREHZVZNJHJ-UWXQCODUSA-N 788.854 3.799 0 50 KHAA CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4C(=O)C3)ccc21 1857706382 HWXXTUMQSOHTGG-VWLOTQADSA-N 539.698 3.773 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@@H]3c3cccnc3)cc(c1)-n1ccnc1-2 1857726509 UXUVOCNZISHCQU-XMMPIXPASA-N 509.566 3.929 0 50 KHAA Cc1c(Br)cccc1-n1cc(CCC2(O)CN(C(=O)[C@H](C)N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)C2)nn1 2325831842 RONKAWVOFJCLCH-AWEZNQCLSA-N 607.292 3.836 0 50 KHAA O=C(Cc1noc(C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)n1)NCc1ccccc1 2325850383 WNXQSPVSRODBGZ-UHFFFAOYSA-N 516.623 3.699 0 50 KHAA O=C(CSc1nnc(NC(=O)CCn2cnc3ccccc3c2=O)s1)Nc1ccc(Cl)cc1 9226861 SMZIURCDQMKVMB-UHFFFAOYSA-N 500.993 3.661 0 50 KHAA O=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@@H]2CCN(c3cncc(C(=O)N4CCCC4)n3)C[C@@H]2N1 952857760 NITYGLZJBRSEAU-IOWSJCHKSA-N 640.741 3.708 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CCn2nc(C)c(C(C)=O)c2C)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857701039 OFQFWLSKIWOTLD-NDEPHWFRSA-N 692.789 3.986 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccncc2)CCNC(=O)COc2ccc(cc2OC)C1 1857703194 MOFPPRKMMPHTIA-YTTGMZPUSA-N 582.742 3.526 0 50 KHAA CCn1c(SCc2nc3c4c(C)c(C(=O)OC)sc4ncn3n2)nnc1-c1cc(C(F)(F)F)nn1C 2798725 RPLKLMAGOXYDBQ-UHFFFAOYSA-N 537.553 3.757 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97962759 HCAFFKXWUDUWRS-AJASBIQKSA-N 641.677 3.788 0 50 KHAA COc1ccccc1C(=O)OC[C@@H]1O[C@H](OC(=O)c2ccccc2OC)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1OC 101136899 GDOCPQULOBIKRA-GMVMSBRFSA-N 594.569 3.608 0 50 KHAA COc1ccc([C@H](CC(=O)NC[C@H]2OCCc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585204 GHOQXMLZHZXOAL-NZQKXSOJSA-N 509.555 3.632 0 50 KHAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 824692118 NQFYMDMJSKUITR-OAQYLSRUSA-N 519.506 3.958 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(Cc3ccc(C(=O)N(C)C)o3)CC[C@@H]1OCc1cccc(c1)O2 1615703812 BXKPBGWWLPWOLE-IZLXSDGUSA-N 590.677 3.534 0 50 KHAA Cc1oc2c(c1C(=O)N1C[C@@H]3C[C@H]1C(=O)NCCCCN(Cc1ccc(S(C)(=O)=O)cc1)CCCN3C(=O)CC(C)C)C(=O)CCC2 1704321578 ANUXMYKUQHFNBT-XCZPVHLTSA-N 668.857 3.771 0 50 KHAA Cc1cc(CC(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)on1 1800430568 QZCWMFCNLJMDMA-CUBQBAPOSA-N 661.785 3.858 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857688905 CTDJGZJKVOJYSG-HKBQPEDESA-N 702.828 3.946 0 50 KHAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCCN(Cc3cnc4ccccn34)CC(=O)N[C@H]2C1 1940196891 BMWNMWCLSQNXCQ-WDYNHAJCSA-N 570.694 3.657 0 50 KHAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)C(=O)c2ccc(S(N)(=O)=O)c(C)c2)c(F)c1 2325899611 NZKSPEKXGDHNOX-UHFFFAOYSA-N 547.008 3.674 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)/C=C/c2ccccc2)CC1=O 2356133965 PPTYOCFPJLZKOR-UOWVKITDSA-N 558.723 3.661 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 229606650 IIPXIDATKIXOBE-FBAVSBLXSA-N 504.743 3.673 0 50 KHAA Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@@H]5O4 254136735 APSUXPSYBJVPPS-FYKDBAFPSA-N 661.799 3.824 0 50 KHAA in-vitro COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415111 UAWOKHDTIZDFHQ-MSLLRLGPSA-N 537.705 3.541 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616091171 DATMHMSUCPRVNE-WDYNHAJCSA-N 616.715 3.610 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(Cc3cccc(OCc4ccccn4)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321521 RRZXXWNYFHHJFR-MCRCAKTESA-N 714.908 3.877 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)Cc3ccc(Cl)cc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857713811 OXDDEYWJWQIZSA-FUTYZAMJSA-N 730.222 3.694 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(-c3cccc(CN4CCCC4=O)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328246 HSMQLECLHZUWKS-UHFFFAOYSA-N 584.702 3.744 0 50 KHAA Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8666214 CLOPBGDTJPRBKQ-UHFFFAOYSA-N 519.458 3.744 0 50 KHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1C 253388504 MHYRXIQJRCPVSR-PDTFHCFTSA-N 502.574 3.843 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ncoc3C3CC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952858179 WNUFQRQLOKROIX-UIOOFZCWSA-N 558.635 3.665 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2F)CCCCNC(=O)[C@@H](C)NC1=O 1704327263 BBIWJAFUKPCBQR-JHIPEVQNSA-N 657.787 3.755 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)c2cccc(Cn3nc(C)cc3C)c2)CCCNC(=O)COc2ccc(cc2)C1 1775979694 OCOPEFUMWPBTTP-DIPNUNPCSA-N 675.827 3.614 0 50 KHAA O=C1CC[C@@H](C(=O)O)NC(=O)[C@@H]2C[C@@H](NC(=O)CC(c3ccccc3)c3ccccc3)CN2C(=O)[C@@H](NC(=O)c2ccc(N3CCCC3)c(Cl)c2)CCCCN1 1857706175 CLQKFSDMCORNIV-VUBDAARWSA-N 785.342 3.996 0 50 KHAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 678230 PEQMRJGFUPDQBT-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA COCCN1CCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 14989005 GPGXESSLKXXDCF-UHFFFAOYSA-N 500.647 3.784 0 50 KHAA CC(C)[C@H](C(=O)NCCCCCCCNC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 97950522 NCVSSISBNFBYRI-KAYWLYCHSA-N 588.705 3.811 0 50 KHAA CCCOC(=O)CNc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O 229591965 RVVDXQKCGASQPS-JVYBIVSJSA-N 688.715 3.872 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2 252536175 HTNBHYVJVSOPRP-VGSWGCGISA-N 585.661 3.856 0 50 KHAA COc1cc(Cl)cc2cc(C(=O)N3CCCCNC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)c4cccc(n4)NCCNC(=O)C3)oc12 1857740076 GVQATPMRXLYQSF-MHZLTWQESA-N 686.169 3.893 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)OCO3)CCCNC(=O)[C@H]1CN(C(=O)Cc3ccc(Cl)cc3)C[C@H]21 1875242680 ZLEZMZJPRPSXGK-FTJBHMTQSA-N 620.102 3.903 0 50 KHAA CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC(c2cnn(C)c2)CC1 2325820460 XROVABSMCXQYBH-LJQANCHMSA-N 505.493 3.533 0 50 KHAA Cc1ccc(C)c(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)c1 2799697 SCWIWWOKMCDNTF-AUSIDOKSSA-N 572.690 3.780 0 50 KHAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1n[nH]cc1I 8441846 WLLUECNDZPSRLA-UHFFFAOYSA-N 511.192 3.824 0 50 KHAA c1ccc(COCCOCCOCCOCCOCCOCCOCCOCCOCc2ccccc2)cc1 514250892 SENSDOKALMLHTH-UHFFFAOYSA-N 550.689 3.536 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)C(C)C)CCCC(=O)N[C@H]2Cc1ccccc1 1772817770 WXRJQTWQZXRUCG-DHLKQENFSA-N 608.765 3.975 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(CC(C)C)CCCCNC2=O 1857699311 MHTBCYJUGPJQNR-GDLZYMKVSA-N 568.715 3.735 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3ccc(Br)cn3)c2)cc1 1875353202 XOYRCJMEUXPQKC-UHFFFAOYSA-N 534.388 3.757 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1ccccc1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356134230 FLVGHYRKTDCEHT-ZQMYSKGWSA-N 580.711 3.654 0 50 KHAA CCc1cn([C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O 136649161 NPKMNEQELHMKIT-PWRODBHTSA-N 533.364 3.776 0 50 KHAA Cc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)c(C)s1 952856733 FZCFCOIYBIZASS-NSOVKSMOSA-N 606.745 3.626 0 50 KHAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)c3cc4ccccc4o3)C[C@@H]2Oc2ccc(cc2)CN1 1772714291 JPMZRPIXYHRZSC-FIBWVYCGSA-N 581.625 3.932 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3-c3ncc[nH]3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857739449 KHHKLWMFFSEZEW-NVVBLERKSA-N 747.813 3.501 0 50 KHAA C[C@]1(CN=c2[nH]c(C(=O)NC3(Cc4ccc(F)cc4Br)CCOCC3)cs2)CSCCO1 1875360927 MECBPMAVTOIWQQ-NRFANRHFSA-N 544.512 3.922 0 50 KHAA COc1cc(=O)c(C(=O)N2CCCC[C@H]2Cc2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)nn1-c1ccc(F)cc1 2325835212 HGCWJKYQZDZKHW-DQEYMECFSA-N 650.509 3.950 0 50 KHAA O=C(Cc1ccc(-n2cnnn2)cc1)N1CCCCN(S(=O)(=O)c2ccccc2)CCOc2cccc(c2)-c2nccn2CCC1 2356138117 HSRLHSPJFFRUOS-UHFFFAOYSA-N 640.770 3.851 0 50 KHAA CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@@H](CO)NC(=O)c2ccccc2)n1C 1057538 SNCLQMAPOHGSSF-LJQANCHMSA-N 579.464 3.737 0 50 KHAA COc1ccc(CCNC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccccc2)cc1OC 100726994 QNURWTXGWCKTFK-JOCHJYFZSA-N 567.067 3.753 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(Cc3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862004 HSPAFNLYAJKIFJ-XZWHSSHBSA-N 602.732 3.970 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)CCNC(=O)COc2ccc(cc2OC)C1 1775982028 GGBNIOCOZPBKSV-DHUJRADRSA-N 662.788 3.556 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CC(C)C)CCNC(=O)COc2ccc(cc2OC)C1 1775984286 MWSGQCDUGCEINI-WJOKGBTCSA-N 575.747 3.503 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801059 LLIDXSLTGXJBBQ-YJWDFKAOSA-N 647.427 3.684 0 50 KHAA COC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1189237 VHNBKSDDYIGZGF-UHFFFAOYSA-N 512.584 3.941 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2997382 GQFTXVMUDVHCTA-LMSRTUJASA-N 574.611 3.774 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1OC 100811423 RHVWNFVCPCWEGX-XSZPGNIMSA-N 544.585 3.765 0 50 KHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCN(c6ccc(F)cc6)CC5)C4)c3C2=O)CCO1 102710938 SDFDJLRDHZMDAR-XUZZJYLKSA-N 548.659 3.945 0 50 KHAA CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1 164626042 RICZEKWVNZFTNZ-MGAMHGSISA-N 707.979 3.622 0 50 KHAA COC(=O)C[C@H](c1ccc(OC)cc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586567 VVMPUIHXSNDVNO-JOCHJYFZSA-N 509.555 3.625 0 50 KHAA biogenic CC1(C)CC(CC(=O)N2C[C@@H]3NC(=O)c4cc(cc(OCC5CC5)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)CC(C)(C)N1 1772714432 QETYXRTZALWHBE-KYJUHHDHSA-N 618.775 3.819 0 50 KHAA CC(C)(C)OC(=O)NC1CCN(c2ccc(-c3noc(CNS(=O)(=O)c4ccc(Br)s4)n3)cn2)CC1 1875353230 NGKHILCEZVYELI-UHFFFAOYSA-N 599.533 3.928 0 50 KHAA CCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2F)C(=O)NC)c2ccc(Cl)cc2)s1 2325865922 UUPXUIJDDCPHRB-UNMCSNQZSA-N 538.066 3.596 0 50 KHAA COc1cc(-c2noc(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)n2)cc(OC)c1OC 2325873809 UNKXSTHMFRCGRS-MUUNZHRXSA-N 514.538 3.952 0 50 KHAA CCc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2879357 AKAPNZAMQCVPJP-UHFFFAOYSA-N 515.657 3.787 0 50 KHAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2CC)sc2c1CCCC2 13959535 JHYDPFVQWHRQPF-GZTJUZNOSA-N 515.661 3.776 0 50 KHAA CCN(CC)CCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(OC)c(OC)c2)C3=O)CC1 14979884 HDEYMGPKTNPJSJ-UHFFFAOYSA-N 536.673 3.517 0 50 KHAA CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1 150656106 RZKSQRIPRKWVBU-MHZLTWQESA-N 669.818 3.678 0 50 KHAA in-vitro COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(C)cc2OC)[C@@H](C)C1 221710394 YBZUZBBGITXJHL-HNNXBMFYSA-N 537.487 3.711 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253414861 YVENAQWGBZZIQM-PWMMPXSUSA-N 626.820 3.997 0 50 KHAA biogenic COc1ccc([C@H](CC(=O)NCCn2ccc3ccccc32)c2c(O)cc(C)oc2=O)c(OC)c1OC 263587582 IPHSPIDULNAANR-FQEVSTJZSA-N 506.555 3.973 0 50 KHAA CSc1ncccc1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 1704319400 VXNLCPZQNFCDOF-YTMGIYEPSA-N 618.804 3.672 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1csc(C)n1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775980062 SBOXSFSIIXYROL-HSZRJFAPSA-N 603.701 3.692 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)Cc1ccc(F)cc1Cl)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100534189 XRSFWQKODHGAHX-GDLZYMKVSA-N 614.118 3.852 0 50 KHAA Cn1c(=O)c2c(ncn2C[C@@H](COCc2ccccc2Cl)OCc2ccccc2Cl)n(C)c1=O 1133040 WXHIVVZZPCXDJQ-SFHVURJKSA-N 503.386 3.543 0 50 KHAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 20602119 DBVFVOHJSOLEPE-LYRGBEMXSA-N 518.042 3.878 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 150353025 CPCRJSQNWHCGOP-SOURRSHESA-N 705.839 3.593 0 50 KHAA in-vitro CC(C)(C)c1ccc(C(=O)N2CCC[C@H](C[C@H](NC(=O)Cn3ccc(O)nc3=O)C3CCCC3)C2)s1 2325826276 WJKBIEPZIWHHFL-QUCCMNQESA-N 514.692 3.925 0 50 KHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br 2858768 IZAFHDHKESSHSV-UHFFFAOYSA-N 503.440 3.823 0 50 KHAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 95615431 HWYBGIDROCYPOE-WEAQAMGWSA-N 764.950 3.613 0 50 KHAA biogenic,in-vitro CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2)OCO3)c1O 253496540 MEUIXRPNVDFYJD-IBGZPJMESA-N 547.564 3.769 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H]2CCCN2C(N)=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800430278 CKZPPCMEODZMPV-DPZBCOQUSA-N 708.911 3.802 0 50 KHAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(C(C)=O)CC1)Oc1ccc(cc1)OCCNC2=O 1857698630 AZJWKDLHWPLDHH-UHFFFAOYSA-N 577.609 3.825 0 50 KHAA COc1ccc(C(=O)N2CCOc3cc(ccc3OC)-c3nccn3-c3cc(CN4CCOCC4)cc(c3)C2)c(OC)n1 1857724326 VOKNLNOKPUAPHI-UHFFFAOYSA-N 585.661 3.827 0 50 KHAA COCCn1cnc2c1c(=O)n(CC(=O)Nc1cccc(-c3nc4ccc(Cl)cc4[nH]3)c1)c(=O)n2Cc1ccccc1 1875350890 DMPBKXCBCFHURV-UHFFFAOYSA-N 584.036 3.890 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)Cn1c(C)cc(=O)c3ccccc31)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356134500 PODGUJHOJXGOBK-KMBRMNQNSA-N 675.812 3.664 0 50 KHAA CCOC(=O)c1cc2c(n(-c3ccc(C(=O)NCCc4ccc(OC)c(OC)c4)cc3)c1=O)CCCC2=O 12410859 TWJHRHXJSUHLNV-UHFFFAOYSA-N 518.566 3.523 0 50 KHAA CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nc(=O)cc(N)n2CCc2ccccc2)nc1C 12418489 AISCUGVPNINJBA-INIZCTEOSA-N 501.634 3.519 0 50 KHAA O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 59873959 ISEQUZDLJCSFHL-UHFFFAOYSA-N 560.404 3.763 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@@H]3SC2)s1 150385915 LPDOFRDFUJHKKS-KKSFZXQISA-N 616.596 3.719 0 50 KHAA CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N([C@H](c4ccc(Cl)cc4Cl)c4nnnn4-c4c(C)cccc4C)C[C@@]34C=C[C@H]2O4)CC1 226927327 XXYCGVNNGXOORK-GEKUDGJBSA-N 666.566 3.758 0 50 KHAA Cc1cc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)CCc3nc(-c4ccccc4F)no3)N(C(=O)c3ccccc3)CCC2)no1 1704360446 YWJPTVNLKFMSFZ-SVEHJYQDSA-N 671.730 3.659 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(=O)n(Cc5cnc(C)c6c5COC(C)(C)O6)c(=O)n(C)c4nc3C[C@H]1C)C2=O 1848443088 VBAMTZWOOICROF-GSLRCMBYSA-N 663.083 3.552 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)Cc1c(C)[nH]c2ccccc12 2100532917 LEUQTFAFTXHCMM-BJKOFHAPSA-N 560.695 3.597 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(-c3cc[nH]n3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534205 YBXGYUBMWGZPIZ-MUUNZHRXSA-N 583.693 3.512 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2NC1(C)C 4045100 AZFOECVMEWUBPW-UHFFFAOYSA-N 563.675 3.991 0 50 KHAA COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4nc5c(c(C(=O)O)c4c3)CCCC5)CC2)cc1 8583183 MASSXRHEDIJROK-UHFFFAOYSA-N 537.638 3.538 0 50 KHAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl 9892443 JQNYIFLYCFSCLC-NRFANRHFSA-N 515.954 3.902 0 50 KHAA O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 51012109 LERUCXZJJQBRNT-BOPFTXTBSA-N 523.343 3.777 0 50 KHAA Cc1nc(C)c(C(=O)N2CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C2)s1 2356139620 USPDNGXMRSSURF-FQEVSTJZSA-N 587.706 3.551 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccccc1 2911738 GDWMOPDNWWGMJQ-ZRELAVNMSA-N 543.439 3.578 0 50 KHAA O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 4256982 DEGJZKQJDRMMKH-UHFFFAOYSA-N 524.371 3.661 0 50 KHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC(=O)O 16382376 DRHDIAHNWTUDOH-IBGZPJMESA-N 504.337 3.578 0 50 KHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 245256550 RAHSECQGGUPZRL-ZRGHIBABSA-N 507.384 3.696 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)cc1 245391927 NYIWAIRPVICZMQ-UBFVSLLYSA-N 502.523 3.932 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)C1CCC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704323629 XJKWYWLOZGDHPW-GMQQYTKMSA-N 662.861 3.743 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1cscn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857704219 IWZBEEUAEGIGRD-IGGSKGJRSA-N 714.893 3.548 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1 150386893 HIBLMEKDRQGKOF-LQDDJWCHSA-N 821.031 3.503 0 50 KHAA COc1cc(NC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470999 JNGCQZSYWVBFCA-OAHLLOKOSA-N 543.525 3.586 0 50 KHAA CCCc1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4ccc(cc4OC)CCC(=O)N(CCCOC)CC(=O)N[C@H]3C2)n[nH]1 952862723 QLRCRDAMORDOHU-XZWHSSHBSA-N 647.773 3.891 0 50 KHAA COCc1noc(CN2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(c(OC)c2)Oc2ccc(cc2OC)CNC3=O)n1 1772713523 KOUWDHJRYOJCMM-UHFFFAOYSA-N 673.723 3.878 0 50 KHAA CCN1CCN(C(=O)Cn2cc3ccccc3n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875241104 NTMXSPFOFZFNQA-XMMPIXPASA-N 643.789 3.697 0 50 KHAA CCOC(=O)[C@H](C)Oc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 59608100 DCQXFZAURBOJFY-RCDICMHDSA-N 590.427 3.841 0 50 KHAA COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1 98052704 TXDIRJCYNAWBOS-UHFFFAOYSA-N 609.131 3.971 0 50 KHAA in-vitro COc1c(I)cc(I)cc1/C=c1\sc2nc3ccccc3n2c1=O 100055078 OEUDRJQZPBNOCN-AUWJEWJLSA-N 560.154 3.675 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100729649 SKBYFNOLLVETRR-FEYWKWKCSA-N 536.053 3.969 0 50 KHAA O=C(c1cc2ccccc2oc1=O)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 102700872 FMUCAQGLFHUUGF-UHFFFAOYSA-N 525.536 3.733 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)CCc2ccccc2F)CCCNC1=O 1704322910 LXIPWTJLJKWHEZ-NDEPHWFRSA-N 610.756 3.528 0 50 KHAA O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)N[C@@H](Cc1csc2ccccc12)C(=O)O 1875322442 SXOJAEYMWNPXAT-JYFHCDHNSA-N 527.602 3.527 0 50 KHAA Cc1ccc(CNS(=O)(=O)c2cnc(NC[C@H]3CN4CCC[C@@H]4CO3)c(Cl)c2)c2ccccc12 1875350257 GPCNMVGWSBZIGK-UXHICEINSA-N 501.052 3.950 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCn3c(=O)nc(O)c4ccccc43)cc2)c(Cl)c1 1875361480 SXWYOTQNUSIFAT-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4csc(-c5ncccn5)n4)C3)CN1C(=O)CC2 2356138233 JEOWTCZTBZWPCE-FBILRYNDSA-N 632.787 3.772 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2992662 JXIHTFIZMMAXKH-HZHYMEEXSA-N 514.603 3.969 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c2ccccc21 9137905 PHRKHOCXTCXDIV-VFJWVMJUSA-N 521.664 3.623 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857699301 LSIBCRHRXMHIAM-LJAQVGFWSA-N 689.785 3.775 0 50 KHAA COc1cc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl 16425095 XPNSNHCYVPHYAJ-HXUWFJFHSA-N 507.996 3.815 0 50 KHAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(OC(=O)c3ccnn3C)cc2)C1=O 137884108 MEHWUOBAAVYLLW-KKUQBAQOSA-N 508.534 3.999 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 252428469 GMTDULDKXZXKGK-GAMNASPQSA-N 605.485 3.636 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 824692133 SIJJGJADJVFPOS-RCPZKCPKSA-N 585.657 3.861 0 50 KHAA biogenic COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1cc(-c3ccc(Cl)cc3)[nH]n1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952863170 UFXVRZWQCBGSBQ-PMERELPUSA-N 697.196 3.955 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2c(OC)ccc(F)c2F)CCNC(=O)COc2cc(ccc2OC)C1 1857696591 IKZKEDRXTDRECQ-XIFFEERXSA-N 631.717 3.781 0 50 KHAA COc1cc(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)nc2ccccc12 2100533726 XGCGQYMOPCDSJB-HHHXNRCGSA-N 598.704 3.679 0 50 KHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1I 670836 RQELMWJJMDBUEQ-UHFFFAOYSA-N 500.358 3.727 0 50 KHAA COc1cc2c(cc1OC)n(CC(=O)c1ccc(C)cc1C)c(=O)n1nc(CCn3nc(C)cc3C)nc21 8602024 VRRYUNDTLAYOPD-UHFFFAOYSA-N 514.586 3.617 0 50 KHAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 9262357 ULLJFJXTMPACHA-SFHVURJKSA-N 523.537 3.520 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)CCn4cnc5ccccc5c4=O)C3)[C@@H]2CCCC(=O)N1 1875242354 OIVXITKADBEIIT-QEKPYRHXSA-N 563.743 3.593 0 50 KHAA CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126744 OIKXLYHYPUHWIQ-NYHFZMIOSA-N 518.035 3.788 0 50 KHAA CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1 1139950 MYTAANOTELCROK-NRFANRHFSA-N 515.566 3.665 0 50 KHAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)nc21 2751076 SNENOCAZWRPCBD-UHFFFAOYSA-N 548.654 3.938 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccn4)n3Cc3ccco3)cc2)nc(C)n1 2865793 PNLAUHFMUYNEQZ-UHFFFAOYSA-N 576.664 3.920 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 9183467 MRPOTHXTANKAHP-GZAQXOQPSA-N 527.646 3.980 0 50 KHAA O=C(N[C@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1)c1ccccc1 12376228 BKTLQYSAXGYAOV-YENACGQESA-N 529.681 3.684 0 50 KHAA CCOC(=O)c1cnc(SCC(=O)Nc2ccc(I)cc2C(C)C)nc1N 16474333 WIOYWCCPUJBHCG-UHFFFAOYSA-N 500.362 3.694 0 50 KHAA CNC(=O)[C@@H]1C[C@H](NCc2cc(OC)c(OC)c(OC)c2)CN1CC(c1ccccc1)c1ccccc1 23359540 MFLGDVYTPDGGDA-AHWVRZQESA-N 503.643 3.823 0 50 KHAA O=C(CC1=Nc2nnc(CCCCc3nnc4n3C(=O)C(CC(=O)c3ccc(F)cc3)=N4)n2C1=O)c1ccc(F)cc1 100721320 LPUOYMMYZWAUEH-UHFFFAOYSA-N 570.516 3.712 0 50 KHAA COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CCN(c5ccc(Cl)cc5)C[C@H]43)C2=O)cc1 248114040 AGBIDCNUBOAWSN-CUBQBAPOSA-N 516.985 3.869 0 50 KHAA CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O 575598518 JHWYIECNPLLVMW-UHFFFAOYSA-N 979.923 3.704 0 50 KHAA in-vitro CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc3nccnc3c2)CCCCNC(=O)[C@@H](C)NC1=O 1704331318 MBQNUXIOMSVWSU-VCXVHRGASA-N 691.833 3.559 0 50 KHAA CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(c1ccc2c(c1)CCO2)[C@H](C(=O)NC)c1cccc(-c2ccncc2)c1 2325851254 UGEWNEHHOFAPDF-IAPPQJPRSA-N 562.692 3.708 0 50 KHAA CCOc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(C)cc1 627987 QSTHRRZNPONGED-UHFFFAOYSA-N 531.656 3.624 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(Cl)ccc2OC)cc1OC 2924239 WPOQOYPQHJZYGQ-UHFFFAOYSA-N 534.974 3.929 0 50 KHAA 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 96006020 RCINICONZNJXQF-MZXODVADSA-N 853.918 3.736 0 50 KHAA biogenic,fda CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 1119717 GDSGUWLIWGGOPO-UHFFFAOYSA-N 513.641 3.939 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@@H]1c1ccccc1 8425026 BMWDAZCMEHUHOB-GOOXQAOHSA-N 514.559 3.611 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)Cc5ccsc5)C4)c3C2=O)n1 11911341 RYZMXAGHAYOSDD-OAQYLSRUSA-N 505.644 3.733 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)cc2)ccc1OCCc1ccccn1 15000357 DOIOTCZFGDWZFZ-DEOSSOPVSA-N 527.618 3.710 0 50 KHAA O=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)[C@@H]4[C@H]23 101144445 JJXNGNLGGBRBAD-OJQOUNFDSA-N 505.826 3.507 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252693318 CBWJKXILXQCQBK-SVXFZJLFSA-N 517.667 3.661 0 50 KHAA biogenic CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2ccccn2)no1 1776111939 YLASRNULKLSVRR-QGZVFWFLSA-N 516.645 3.864 0 50 KHAA C[C@H](OC(=O)Cc1csc(N2CCCNC2=O)n1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 1875361461 SRAONQZDXVPUHC-NSHDSACASA-N 507.544 3.577 0 50 KHAA COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NC(=O)CCC(C)C)C[C@H]1C(=O)NCc1nc-2oc1C 2356134147 AUEOSSTZNXWISL-PSUQPPDWSA-N 661.756 3.746 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1oc3c(OC)c(OC)ccc3c1C)CCCNC2=O 2356138032 FSXFHVZWFBFVHE-NDEPHWFRSA-N 662.744 3.835 0 50 KHAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)cc3)nc2n1 8671516 XZWYUOHQPZZLRD-UHFFFAOYSA-N 516.574 3.870 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 100536036 AIXHWPLLBBKJBU-VLOXRPPESA-N 604.466 3.729 0 50 KHAA O=C(CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCC(O)CC1 100962527 VAHJQFINIGMFKQ-FREGXXQWSA-N 534.720 3.569 0 50 KHAA CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(=O)cc(C)oc12 823828123 VFKMSTFFOJDEBC-HSZRJFAPSA-N 513.550 3.867 0 50 KHAA biogenic COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4nn[nH]c4c3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952856937 OKXAXXBNGNBEFU-URLMMPGGSA-N 614.703 3.527 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2F)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704319629 YUAYNESPMNIVDM-YBINWJFRSA-N 687.813 3.763 0 50 KHAA COc1ccc2cc1Oc1cc(F)cc(c1)CNC(=O)C1(CCN(Cc3cnc(N(C)CC(=O)O)nc3)CC1)Oc1ccc(cc1)OCCNC2=O 1772817701 QFVHGONUCBXZMV-UHFFFAOYSA-N 714.751 3.790 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2ccncc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1857707333 OIMQGPTWOHZLCR-WJOKGBTCSA-N 601.144 3.543 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3ccc(-n4cccn4)cc3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328374 OOGFHWRQTMALCB-UHFFFAOYSA-N 567.675 3.731 0 50 KHAA CCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c(=O)c2c1C 1778413 AKULRTFATYTHLT-UHFFFAOYSA-N 503.602 3.699 0 50 KHAA CCOc1cc2[nH]c(=O)n(CCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OCC 8608387 FDRXYJRCLXYWOS-UHFFFAOYSA-N 529.037 3.660 0 50 KHAA COC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1 35242934 PXQGWXHZDAQHIQ-XMMPIXPASA-N 510.388 3.670 0 50 KHAA CCOC(=O)c1[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C 100661287 OEGWXTGGOBTXPN-UHFFFAOYSA-N 532.546 3.512 0 50 KHAA COc1ccc([C@@H](c2c(O)n(-c3ccccc3OC)c(S)nc2=O)c2c(O)nc(S)n(-c3ccccc3OC)c2=O)cc1CN1CCOCC1 150392221 ZCCRHJPDABXPPM-HHHXNRCGSA-N 717.826 3.805 0 50 KHAA COc1ccc([C@H](c2c(O)nc(O)n(Cc3ccc(F)cc3)c2=O)c2c(O)[nH]c(=O)n(Cc3ccc(F)cc3)c2=O)cc1CN1CCCCC1 150454834 RRYLZEPWZOBEJF-UHFFFAOYSA-N 687.700 3.760 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCn1c(=O)c(O)nc2ccccc21 253413545 VBLOJECEQVAKDG-DBAPWXNWSA-N 685.778 3.922 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2)OCO3)c1O 253496541 MEUIXRPNVDFYJD-LJQANCHMSA-N 547.564 3.769 0 50 KHAA Cc1ccc2c(C)cc(N3C[C@@H]4NC(=O)c5cccc(c5)OCCCn5cc(nn5)CO[C@H]4C3)nc2c1C 952858187 XURNUTXJEUHGGM-UIOOFZCWSA-N 512.614 3.738 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1cccc(-n3cnnc3)c1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857699548 SOJLFFRSODOTMT-IVUOSGLUSA-N 816.916 3.981 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)[C@@H]1CCCN(CC(N)=O)C1)CCc1c([nH]c3ccccc13)C2 1857705345 CXZWWCDWKPWRHT-JOCHJYFZSA-N 518.658 3.508 0 50 KHAA Cc1cccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)CC4CCCC4)CCCNC(=O)[C@H]3C2)n1 1875241220 QUCCBBNEJKFXMQ-FTJBHMTQSA-N 518.658 3.553 0 50 KHAA O=C(NCCN1CCc2c(Br)cccc21)c1ccc2[nH]nc(I)c2c1 2325854339 YOSUFQUVXGVPOD-UHFFFAOYSA-N 511.161 3.723 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3ccccc3C(F)(F)F)C[C@@H]1NC2=O 2356160115 DOTRXIKYYXDKFH-BJKOFHAPSA-N 583.563 3.815 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2672053 XNGIPRYAMFZHLZ-ORDRXGECSA-N 586.069 3.987 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2913197 MICQXLBTZNVAMU-ZRELAVNMSA-N 543.439 3.578 0 50 KHAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCC2)C3=O)C1)N1CCN(c2ccccc2F)CC1 11788131 FOVUQJJUIDLFSF-FQEVSTJZSA-N 504.606 3.930 0 50 KHAA COc1ccc(CCNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 104300300 AVIIALQDRNSGCN-FGZHOGPDSA-N 549.668 3.833 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 109250521 XLXZHWVDVTYQRH-RWTNITNYSA-N 543.041 3.868 0 50 KHAA CC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H](C)C(=O)O)[C@@H]2NC(C)=O)cc1 245229385 WODZXGDTHGVULD-BGYKGZGESA-N 513.587 3.781 0 50 KHAA COc1ccc(CCOc2c(OC)cccc2[C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1 253399644 DDZBARZFLXSSHM-XMMPIXPASA-N 536.625 3.977 0 50 KHAA biogenic COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccccc3N3CCOCC3)CC(=O)N1CC2 1704326801 NEBQFOKPIJYQBA-XIFFEERXSA-N 601.700 3.566 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCCc1c[nH]c3ccccc13)CCCNC2=O 2356140126 VIINZJIZYAOFAP-YTTGMZPUSA-N 629.762 3.954 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992472 ZHRMBRJTRFOMAB-GMPUOFRTSA-N 500.576 3.666 0 50 KHAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)NCC[C@@H]3CCCN3C)C2)cc1OC 14541214 GZPDWWAPWJRVPK-ARNLJNQMSA-N 513.654 3.961 0 50 KHAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1Br 59768738 QFXKBFMQIMNPQP-GOSISDBHSA-N 557.518 3.992 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccsc2)C[C@H]1C 888088942 YGTNUCVZMRZMBO-NQWLWARPSA-N 570.023 3.900 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3cc(C4CC4)nc4ccccc34)C[C@@H]1NC2=O 1704323185 AAJPIRJVCPRZPN-IZEXYCQBSA-N 592.652 3.831 0 50 KHAA COc1ccc(OC)c(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 833284 KVYYVJHAWRGFKT-UHFFFAOYSA-N 514.600 3.541 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(C)c(C)c5)o4)[C@@H]3SC2)s1 2802847 JYROKFSUCDZEHO-XXBNENTESA-N 572.690 3.780 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2915523 YDNLCCLZLLIVQI-LMSRTUJASA-N 574.611 3.774 0 50 KHAA C[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 19794894 YKMYRAXRCXQAPE-NHTMILBNSA-N 507.675 3.646 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100722080 CDUTXCYNEZJVSE-ORDRXGECSA-N 597.649 3.737 0 50 KHAA CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1 257355577 BKKXTJSPNFZTMN-KCPYNUOSSA-N 584.581 3.848 0 50 KHAA Cc1cc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc(S(N)(=O)=O)c1C 1857702184 CMPIDRGCBBWXDS-XMMPIXPASA-N 527.687 3.580 0 50 KHAA CCCn1cc(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CN(C(=O)Cc3c[nH]c4ccccc34)CCCO5)C2)c(C)n1 2100533207 FYXQMWBEKDUSHT-JADSYQMUSA-N 624.742 3.671 0 50 KHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)c1ccc(OC)c(OC)c1 1195441 UZHBTROFMUDBHF-UHFFFAOYSA-N 535.640 3.758 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1 150653786 RDVLNWVVJVTYLP-JSXXVDJESA-N 666.797 3.653 0 50 KHAA biogenic COCCN1CC(=O)N[C@H]2CN(Cc3ccnc(C(C)C)n3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952863751 SJXKDYNLOFQFBA-IZEXYCQBSA-N 617.747 3.708 0 50 KHAA COc1ccc2cc1OCCCN(Cc1ccccc1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775980723 INUBWNCERCMADL-MHZLTWQESA-N 520.630 3.700 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)[C@H]1CC[C@@H](O)CC1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857702217 FFYBOTWOIQOMAB-UVNAAMCPSA-N 771.912 3.638 0 50 KHAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)N3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)c(C)c1C 2325834464 LIHILLBZNPIOCR-KYJUHHDHSA-N 616.784 3.836 0 50 KHAA COc1ccccc1NC(=O)[C@@H]([C@H](NC(=O)OC(C)(C)C)C1(C)CC1)N(CCC(=O)N(C)C)C(=O)c1cc(C)nc(O)c1 2325839234 MGPFVOLZQZTARU-FTJBHMTQSA-N 597.713 3.725 0 50 KHAA COc1cc2ccc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)Cc1nc(-c3ccccc3)oc1C)CCCNC2=O 2356162115 YDDMHDUUOOBLSX-HKBQPEDESA-N 643.745 3.656 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@@H]1c1ccccc1 651594 BZKBQPSLCXJGDW-FBHQFGEZSA-N 504.999 3.556 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccc(F)cc1 2107545 UUHVDKLPINKQBB-GJFKPFFXSA-N 516.598 3.740 0 50 KHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)c1 2882078 LDODWIBIYBCYSB-UHFFFAOYSA-N 512.993 3.967 0 50 KHAA COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2891658 NXCCIXDSSMDWCZ-UHFFFAOYSA-N 516.572 3.564 0 50 KHAA CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 12413668 QNTYZYVAYFNLAP-BALBBAFXSA-N 506.680 3.813 0 50 KHAA COc1cc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NC2CCCCCC2)ccc1OCc1ccccc1 20293889 LALTWVNVGQPEAJ-RPBOFIJWSA-N 504.635 3.915 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(I)c(OCC(=O)OC)c(OCC)c1 59608439 ZHOMPOSEALRJOU-NRFANRHFSA-N 580.375 3.570 0 50 KHAA Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)C[C@]2(O)C(=O)Nc3ccc(Br)cc32)c1 253427120 LBSMSBOBKJDKOA-HSZRJFAPSA-N 515.385 3.971 0 50 KHAA CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1 253483338 YAXUZSCFKGIITL-IJZNWVRDSA-N 589.714 3.787 0 50 KHAA COc1ccc2c(c1)C=C(CN1CCCOc3cc(ccc3OC)-c3nc(c(C)o3)CNC(=O)[C@H](C(C)C)NC(=O)C1)CO2 1775984168 ISLKKLLRGSEXOX-HKBQPEDESA-N 604.704 3.985 0 50 KHAA CCN1CCN(C(=O)c2cc3c(nc2OC)CCC3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875242710 YNVLVTXCPQDCFY-HSZRJFAPSA-N 660.816 3.854 0 50 KHAA O=S(=O)(c1cccc2c(S(=O)(=O)N3CCN(c4ccccc4)CC3)cccc12)N1CCN(c2ccccc2)CC1 705078 YEDBALOBNVOEEK-UHFFFAOYSA-N 576.744 3.862 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2302028 ILPRIKGUYOUMGN-QCHPHUCNSA-N 510.637 3.537 0 50 KHAA COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)cc1OC 8593609 ULMWROONSBYZET-UHFFFAOYSA-N 515.610 3.758 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)C[C@@]3(O)C(=O)Nc4cc(Br)ccc43)c2)cc1 225780648 KKIVTWIJVOCNHU-QHCPKHFHSA-N 515.385 3.971 0 50 KHAA Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)C[C@@H]2C)c1 245343649 VCYXWCSGHJRLKN-KNXBSLHKSA-N 519.092 3.680 0 50 KHAA COc1ccc(CCOc2c(OC)cccc2[C@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)cc1 253399642 DDZBARZFLXSSHM-DEOSSOPVSA-N 536.625 3.977 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253410196 MXUIRDGANIEINE-DEOSSOPVSA-N 568.715 3.513 0 50 KHAA biogenic CCCn1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)c(C)n1 1616107412 BBIDEZZHVUIVKC-SXOMAYOGSA-N 559.667 3.704 0 50 KHAA COc1ccc(CN(C(=O)c2cn(C)c(O)n2)[C@H](C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c2cnc(C)cc2OC)cc1NC(C)=O 2325851704 GTRLOWOMPGRWMD-BTYSJIOQSA-N 679.775 3.704 0 50 KHAA CC[C@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O 3830950 OIRFJRBSRORBCM-RXMQYKEDSA-N 570.934 3.736 0 50 KHAA biogenic,world COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@H](CC2=c3ccccc3=NC2)NC(=O)c2ccccn2)c(OC)c1 64859441 ZQAPBXGGAPWCDF-HKBQPEDESA-N 586.696 3.869 0 50 KHAA in-vitro CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)NC(=O)N[C@H]1c1ccco1 138416944 FULFZRQMDDARBS-DEOSSOPVSA-N 588.038 3.782 0 50 KHAA CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@@H](N2CCN(CCO)CC2)C3)ncc1Cl 146980606 BCSHRERPHLTPEE-OAQYLSRUSA-N 580.133 3.843 0 50 KHAA CCN(CCCNC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 245343041 CRQWXIBZKSRTPM-LEWJYISDSA-N 507.081 3.667 0 50 KHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 253488209 ZNUNINODJIXIFE-HNRABGRISA-N 554.990 3.914 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cc3c(nc2OC)CCC3)CCNC(=O)COc2ccc(cc2OC)C1 1857701321 SBFJXLADPXJQCS-PSXMRANNSA-N 666.816 3.663 0 50 KHAA O=C(CC12CCC(CC1)C2)NS(=O)(=O)c1cnn2c1CN(C(=O)c1cc(Cl)c(Cl)s1)CC2 1875342168 AXHXNICMIZROPF-UHFFFAOYSA-N 517.460 3.683 0 50 KHAA CO[C@@H]1C[C@@H]2CN(C(=O)c3cc(O)nc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc34)Cc3cccnc3N2C1 1875351215 ONOIIDSWSQNVDL-NHCUHLMSSA-N 563.611 3.525 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)Cc2cc3c(cc2Cl)OCCO3)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356135246 VTULNXLCVIJQKI-QFIPXVFZSA-N 659.143 3.831 0 50 KHAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)NCc1ccco1 1131436 WIMUVDKMSRBLKL-UHFFFAOYSA-N 565.579 3.954 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1 2855832 QIDCRTQXURMNLH-UHFFFAOYSA-N 593.443 3.501 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992664 JXIHTFIZMMAXKH-VFHYMGCCSA-N 514.603 3.969 0 50 KHAA CC[C@@H](Sc1nnc(NC(C)=O)s1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 9408706 JFRPNZIQIILBKR-CYBMUJFWSA-N 513.468 3.753 0 50 KHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3ccccn3)C4=O)CC2)CC1 102026989 CHFBUIWHUKHLJE-UHFFFAOYSA-N 553.663 3.842 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2 207616070 LAJAFFLJAJMYLK-WTNSVLODSA-N 539.080 3.550 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C)nc(C)n3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952856790 RBXDADVKHDASFV-URLMMPGGSA-N 603.720 3.663 0 50 KHAA CC(C)CC(=O)N1CCCN(CC(C)C)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)COc1cccc(Cl)c1 1704338607 VRYDCGZDMWMUTJ-AHWVRZQESA-N 549.156 3.821 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4n[nH]c5ccccc45)C3)[C@@H]2CCCC(=O)N1 1857740443 ODPHGFUDESOWDH-COINGHCMSA-N 507.679 3.983 0 50 KHAA CCN1CCN(C(=O)c2cn(-c3ccccc3)nn2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875239970 BQDIDTUTQOASJB-XMMPIXPASA-N 656.788 3.542 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3cc4c(nc3O)CC(C)(C)CC4)no2)CC1 2325850089 LRHGEWNRMOKQFA-UHFFFAOYSA-N 526.615 3.707 0 50 KHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 2855429 OTFWWYXAWYGWHP-UHFFFAOYSA-N 514.531 3.541 0 50 KHAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@H]2CCCO2)c(OC)c1 11999073 JIOBYLUQXVPEPE-XMMPIXPASA-N 521.614 3.919 0 50 KHAA CSc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cncs3)c(N3CCOCC3)nc2c1 20599736 CDUOZRNEWGYLRG-UHFFFAOYSA-N 525.700 3.905 0 50 KHAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 59596607 YKWIOVOLBUYOAC-XMMPIXPASA-N 572.131 3.657 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)NCc2nc(N)n[nH]2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848442714 GTCGDOBZECSPTR-OSXTUODASA-N 622.034 3.574 0 50 KHAA O=C1C[C@@H]2CCCCN2CCCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)CCCCN1 2100533029 VSMRTNDNXGJEKY-KRWDZBQOSA-N 534.626 3.957 0 50 KHAA CC(C)(C)OC(=O)NC1(CNC(=O)N[C@@H]2CCN(c3ccccn3)C2)CCN(Cc2ccccc2)CC1 2325874899 AFRWLGYHUSZPNH-HSZRJFAPSA-N 508.667 3.519 0 50 KHAA CCN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 8892111 GVTGSVYSLOYASZ-NHCUHLMSSA-N 512.676 3.668 0 50 KHAA CO[C@@H]([C@H](C)C(=O)O)[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C 584908999 ZXLUKLZKZXJEFX-WALYMESLSA-N 656.854 3.883 0 50 KHAA biogenic,in-vitro CCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C4CC4)no3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952856724 FVTGKQIJIALIJR-SVBPBHIXSA-N 558.635 3.665 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1csc(-c3cccs3)n1)CCCNC(=O)[C@@H](C)NC2=O 1704318675 PPARBBKVZRQYKO-LJQANCHMSA-N 593.735 3.521 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2ccc(OC)c(COC)c2)CCNC(=O)COc2cc(ccc2OC)C1 1800430743 XBRIRTYGMYWKPP-DHUJRADRSA-N 639.790 3.650 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(S(=O)(=O)c1cccnc1C(F)(F)F)CCCCNC2=O 1857704634 ADUXEJDMIFUKHQ-GDLZYMKVSA-N 721.755 3.881 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cnn(-c3ccccc3OC)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940197210 ZGIPWTWCDCUATO-LJAQVGFWSA-N 677.762 3.522 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2ccccc2-n2cccn2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356136858 MQYALTZDRVKBCU-DEOSSOPVSA-N 618.698 3.663 0 50 KHAA O=C(Cn1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)cn1)NCc1ccco1 1062114 PSYLMFYMLVNUOE-UXHICEINSA-N 513.480 3.902 0 50 KHAA COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCN(C)CC3)CN(Cc3ccc4ccccc4c3)C2)cc1 23353874 JXBFZGOZULWQSS-GGXMVOPNSA-N 500.687 3.850 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 109250525 XLXZHWVDVTYQRH-MFUBYVTQSA-N 543.041 3.868 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC)cc2)C(C)C)C3=O)cc1 150393566 RECVFYCWCFKSGW-PMERELPUSA-N 701.685 3.638 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccccc5Br)o4)[C@H]3SC2)s1 150399687 WXVSYCYRIXCOJE-DYESRHJHSA-N 623.532 3.926 0 50 KHAA NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O 207703472 RANYIWAZSQWERN-WLENULPWSA-N 518.511 3.918 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccsc2)C[C@@H]1C 888088941 YGTNUCVZMRZMBO-MYNNCKKGSA-N 570.023 3.900 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 888089030 DLKJOZNHJHLRFM-DGPUCJDLSA-N 624.046 3.856 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3ccc(C(F)(F)F)nc3)C[C@H]2C(=O)N1 1704324825 VJGXCJRTUVBKRM-DJLKULAQSA-N 640.707 3.969 0 50 KHAA COCC1(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1 1772817762 RBPYIFULWHKKAD-OFVILXPXSA-N 638.816 3.515 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCC(=O)Nc3ccccc3)C[C@@H]21 1875240412 CLLQNUYICGBASK-XZOQPEGZSA-N 529.593 3.969 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 3001849 DSXDPPBBBMWODW-PNZYDNNZSA-N 506.624 3.939 0 50 KHAA CN(Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1)Cc1cccs1 11880663 ATVFOFGIVOHLMU-UHFFFAOYSA-N 503.665 3.905 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccccc1 13897365 SLLFRGFUJSGQFU-FCKOQQNDSA-N 514.559 3.757 0 50 KHAA COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)[C@@H](O)c5ccc(Cl)cc5)CC4)c3C2=O)c1 101820680 RHMNQNBTNFAUSH-SANMLTNESA-N 534.012 3.570 0 50 KHAA O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@@H](C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)c2ccccc21 150343515 PPVLOBOBMGTZAY-JGCGQSQUSA-N 633.661 3.585 0 50 KHAA COc1cc([C@@H](CC(N)=O)c2oc(CN3CCCCC3)cc(=O)c2O)ccc1OCCc1ccc2c(c1)CCO2 253413818 VTHNZASEKJBNDI-XMMPIXPASA-N 548.636 3.904 0 50 KHAA biogenic COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@@H](NC(C)=O)C(C)C)CC1)C(=O)NC2 1772714418 POEVNUQFJJDREE-XIFFEERXSA-N 688.778 3.835 0 50 KHAA CCc1nccn1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCCN(C(=O)C3CCCCC3)CC(=O)N[C@H]2C1 2100533089 ZSTQCRQPCOTQDB-SXOMAYOGSA-N 549.716 3.528 0 50 KHAA Cc1cc(C)n(CCC(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CCCN(C(=O)c3ccc4c(c3)CCO4)CCCO5)C2)n1 2100534077 SJPHCNPVPVYSIG-RHBXAEEVSA-N 641.769 3.651 0 50 KHAA CCCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@@H](C)C2 2111033 XMUHKZXPSINUBB-SNVBAGLBSA-N 546.456 3.905 0 50 KHAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1cn(-c2ccccc2)nc1-c1ccco1 19833457 CGCGXLJWJMKHOW-UHFFFAOYSA-N 521.570 3.746 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 252694545 LYMXNSRLLOTYJX-FXILAVBZSA-N 517.667 3.661 0 50 KHAA biogenic COc1ccc(CO[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](OC)CO[C@H](Sc4ccccc4)[C@@H]3OC)[C@@H](OC)[C@H]2OC)cc1 257356275 HEMGOLCDXSTGKQ-YAELQOFVSA-N 564.697 3.919 0 50 KHAA O=C1Cc2cc(C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4S(=O)(=O)CC3CCN(CCCC(F)(F)F)CC3)c(Cl)cc2N1 521836533 OTEIUEJPHNOGBG-ACDBMABISA-N 591.096 3.944 0 50 KHAA COC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O 1772491125 MKSSQIPSMKGBQX-MWIKPFACSA-N 654.628 3.649 0 50 KHAA CCCn1ncc(C(=O)N2CCCC(=O)NC[C@](CCC(C)C)(C(=O)OCC)Cc3ccc(c(OC)c3)OCC(=O)NCC2)c1C 1775978651 BBFBSIPYHXJYIQ-UUWRZZSWSA-N 641.810 3.686 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 15321550 JCDYJRVXFXOPEV-QHCPKHFHSA-N 517.607 3.610 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1OC 59771543 HZCQGMNAQANVRF-UHFFFAOYSA-N 530.046 3.901 0 50 KHAA CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252694566 MKUWTLUBAZBQTF-CWBXHPNXSA-N 517.667 3.661 0 50 KHAA biogenic COC(=O)CN[C@@H](c1cccc(Cl)c1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 253430550 FHYXRBHOOLCUAS-QHCPKHFHSA-N 524.843 3.615 0 50 KHAA CCN1CCN(C(=O)c2cc(-c3ccccn3)[nH]n2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724409 CEOUUKWVEIGBRE-HSZRJFAPSA-N 656.788 3.746 0 50 KHAA C[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cc5ccccc5s4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O 2100532966 OYPLZHKQOHSJLW-ZRCDDJQWSA-N 572.731 3.607 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCc4ccncc4)C3)CN1C(=O)CC2 2356138280 KVIXBFNPVDRQLG-ITHJLQSDSA-N 576.738 3.572 0 50 KHAA Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1 8593742 OBFZFHNMKJAXOV-UHFFFAOYSA-N 519.001 3.779 0 50 KHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC[C@H]2COc3ccccc3O2)CC1 23339223 RCMLFELKJOUEGH-VWLOTQADSA-N 505.590 3.575 0 50 KHAA Cc1c(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C 97944197 PILUXIJYFKKUDT-LDADJPATSA-N 527.400 3.922 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(OC(F)(F)F)cc3)C2)cc1 102567795 VGSZLZLUPNSKKQ-YHYVQYDKSA-N 544.617 3.632 0 50 KHAA C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 247979298 WIUYFMVPBXWLAG-JFHHEAKLSA-N 556.622 3.769 0 50 KHAA Cc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)s1 952859381 ULCWRJHOQYUJKV-IZZNHLLZSA-N 562.692 3.873 0 50 KHAA CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 651503 ZOZLEAOLXSYANB-FJWZAKCXSA-N 503.653 3.769 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1Br 1147842 IGLBJWVLMGVQIN-UHFFFAOYSA-N 530.444 3.826 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 2075558 HMHGXAMYDAIVFV-SJJVXOANSA-N 514.603 3.969 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 2188495 CZSNQABIKHYZBT-VVOOWDFBSA-N 573.465 3.587 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(F)cc5Cl)o4)[C@H]3SC2)s1 2798185 KGENILPLYCDKQX-DYESRHJHSA-N 597.071 3.956 0 50 KHAA COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC 64528464 UKKRUIXIDCWALA-QFIPXVFZSA-N 536.614 3.569 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838248 UITRVVIOQUMVBK-BJJGPXNVSA-N 547.416 3.649 0 50 KHAA COc1ccc(OC)c(NC(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1 252550143 SANSUADMWSXEKR-JOCHJYFZSA-N 577.634 3.931 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]1OCc1cccc(c1)O2 952865012 LBFMVMLHIJTEPO-ACHIHNKUSA-N 628.726 3.835 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1cc3c(nc1OC)CCC3)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704321717 XDLQJNXIBMCZQN-ZSQFBXSQSA-N 548.684 3.544 0 50 KHAA COC1(c2ccnn2C)CN(c2ccc(C(=O)NCCc3cc(Br)ccc3SC)cn2)C1 2325825219 JBQPVMSUUXTLFL-UHFFFAOYSA-N 516.465 3.634 0 50 KHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 2747744 LVHHCTRLIXVECV-FJWZAKCXSA-N 504.015 3.569 0 50 KHAA C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(O)cc2)C(=O)N1Cc1cccc2cccnc12 116610567 KLGHKOORFHZFGO-AZXNYEMZSA-N 578.673 3.509 0 50 KHAA CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(O)nc2ccccc2c1=O)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 248252265 STXWVAZPHDMOEM-GQHLQYEBSA-N 587.677 3.515 0 50 KHAA biogenic CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4[C@H](OC(C)=O)C[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O 257347190 YPNKFZBWKYXERF-ATWGPQAOSA-N 676.800 3.793 0 50 KHAA COc1ccccc1-n1cc(CN2CCCNC(=O)[C@H](CCSC)NC(=O)c3cc(ccc3C)OCCCn3cc(nn3)C2)cn1 1704317126 GSYJXKHGYFOHFY-LJAQVGFWSA-N 646.818 3.624 0 50 KHAA O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)NCc1nc2cc(Br)cnc2[nH]1 1875352440 HJPPRZOWUYHWQQ-UHFFFAOYSA-N 540.197 3.644 0 50 KHAA Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3105359 DUWNFONJRKKELJ-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 14539509 XTCNLYBPFIVGDK-SGIRGMQISA-N 526.653 3.520 0 50 KHAA COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC)c(O)c2)o1 217774151 CBPIVFKFEFJWMC-FQEVSTJZSA-N 504.539 3.794 0 50 KHAA biogenic 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)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O 521833369 KEOITPILCOILGM-BHCJRDSRSA-N 750.967 3.521 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 888089032 DLKJOZNHJHLRFM-NSKPZTFXSA-N 624.046 3.856 0 50 KHAA CCn1nc(C)c(CN2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)c1C 952864703 OKDPXTGLJQKVII-XCZPVHLTSA-N 531.657 3.592 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(O)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616114144 UCSXKPWACCDDKT-IZLXSDGUSA-N 543.620 3.505 0 50 KHAA Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1 1772572878 XHOJEECXVUMYMF-IQGLISFBSA-N 550.059 3.890 0 50 KHAA CC(C)(C)OC(=O)N1CCc2nc(O)c(-c3noc(C4CCN(S(=O)(=O)c5ccccc5)CC4)n3)cc2C1 2325850265 RUQOAMBMBDDMMH-UHFFFAOYSA-N 541.630 3.699 0 50 KHAA CCC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC[C@@H](C[C@H](C)O)C=CC=CC[C@@H](C)[C@H]1O)O[C@]1(CC[C@H](C)[C@H]([C@H](C)[C@H](O)CC)O1)[C@@H]2C 2332925114 CHACKNDEKDIBQZ-XXLYMOKCSA-N 885.186 3.693 0 50 KHAA COCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br 2191841 VOZWVUUOUVUFND-UHFFFAOYSA-N 512.080 3.909 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1cccs1 8443650 QDDWALIBJGJDJU-IMEWXKHHSA-N 520.588 3.818 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCc3ccc4c(c3)OCO4)CC[C@@H]1OCc1cccc(c1)O2 952864662 KXWANTSQEUORED-VMPREFPWSA-N 615.683 3.975 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cc4ncccn4n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952865884 UTTAFSXGPMJXFU-VMPREFPWSA-N 612.687 3.701 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)Cc1cccnc1)CCN(C(=O)c1c(C)noc1C)CCC(=O)NC[C@H]1CCCN3C1 1875240975 MDEUTEQIQYFUTM-AREMUKBSSA-N 699.809 3.710 0 50 KHAA O=C(O)CCCNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 2322870 WLFWBEBYSLUKLC-RAXLEYEMSA-N 500.143 3.557 0 50 KHAA 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 253413115 TVFOQMAFWGGPJC-OUZRWCOESA-N 624.779 3.528 0 50 KHAA biogenic Cc1nc(C)c(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)s1 1704319578 XKKSNIBOVJOROY-NRSKXHDUSA-N 674.868 3.689 0 50 KHAA CC(C)CCC(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 1704324237 ZKQPWSULJBEIKH-VTOMIKQJSA-N 565.759 3.678 0 50 KHAA Cc1c(C(=O)N2CCN(C(=O)c3cccc(-n4cc(CNS(=O)(=O)c5ccccc5)nn4)c3)CC2)sc2ccccc12 2325831430 HIQWQGULROSMPI-UHFFFAOYSA-N 600.726 3.867 0 50 KHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)c1ccc(OC)cc1 728791 DALAVRIUTPVQAR-UHFFFAOYSA-N 505.614 3.749 0 50 KHAA COc1c(O)cc2oc(-c3cc(CC[C@@H](C)CO)c4c(c3)C[C@@H](O)C(C)(C)O4)c(OC)c(=O)c2c1O 299817392 AOOXRYIETPBDAU-BFUOFWGJSA-N 500.544 3.524 0 50 KHAA biogenic CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2ccccc2)CCCNC(=O)c2csc1n2 1772817817 SGIZJTRZCPDYAD-QEMZJVQQSA-N 673.865 3.659 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cn1nc3ccccc3n1)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21 1875240739 YOMJXQWLLBARBY-RPBOFIJWSA-N 638.750 3.938 0 50 KHAA COc1cccc(OCC(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)c1 1875241473 DLRBIGRACIHIAU-XZOQPEGZSA-N 518.566 3.638 0 50 KHAA CCc1nocc1[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C(C)(F)F)cc1)C(=O)CCc1nc(O)n[nH]1 2325823004 BBJGUGKUIPLATK-OYHNWAKOSA-N 518.565 3.790 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccc(Cl)cc2)CCC4)cc1 2507007 KKDLGNVGMRZRIL-UHFFFAOYSA-N 547.083 3.968 0 50 KHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3coc4c3C(=O)CCC4)C2)c1 14532669 PMRSYHNNWLYQOQ-XMMPIXPASA-N 516.594 3.920 0 50 KHAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 245310368 ILUQVSSPLZCOND-XPGKHFPBSA-N 509.518 3.578 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(C)c(C)c3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952863667 RHWIQQJWVMWBTQ-VMPREFPWSA-N 601.700 3.859 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ncccc3OC)CC[C@@H]1OCc1cccc(c1)O2 952865641 TYAWFJNQPCHLHB-YTMVLYRLSA-N 560.651 3.691 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cnn(-c4ccccn4)c3C)C[C@@H]21 1875240133 JIPXIYAGWQXMMY-XZOQPEGZSA-N 539.592 3.753 0 50 KHAA CCCCCOCC(=O)N([C@H](C(=O)NCCSC)c1cnc2c(c1)COC2)[C@@H](COCC)C(C)C 2325839458 UQSATNMIUOVHQH-ZCYQVOJMSA-N 509.713 3.729 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 1118746 FFEFJHJYSWYZTR-UHFFFAOYSA-N 515.657 3.936 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccccc1 2314173 VGPINWUOYVPHJE-DLBLZJNESA-N 514.559 3.757 0 50 KHAA COc1ccc(CCNC(=O)c2cc3c(n(-c4ccccc4OC)c2=O)CC(C)(C)CC3=O)cc1OC 12402467 BOLRAKVLQPHDFI-UHFFFAOYSA-N 504.583 3.991 0 50 KHAA CC[C@@H](C)NC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 252540200 OYHHJCJXTQZYCI-VGOFRKELSA-N 525.646 3.970 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c3c(c2)OCO3)C[C@@H]1C 888089488 HMBLDLRTELJKAI-GUKJZAMCSA-N 638.029 3.576 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccnc3OC)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952862823 FEANLNSBCGNBCC-URLMMPGGSA-N 646.741 3.619 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)COc3ccccc3OC)CC[C@@H]1OCc1cccc(c1)O2 1616111607 ICWAOTMPXKNYOM-IZLXSDGUSA-N 603.672 3.653 0 50 KHAA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CC[C@@](O)(Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1 2325831383 GFIOMUSONIGHQX-CZBREUMFSA-N 603.512 3.936 0 50 KHAA COc1ccccc1C(=O)N(CCCN1CCCC1=O)Cc1cc2c(OC)ccc(OC)c2nc1N(C)C 15004032 SVZBNAFSYKBVCA-UHFFFAOYSA-N 520.630 3.982 0 50 KHAA O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 59603162 TVJYLCNCDYITHE-UHFFFAOYSA-N 558.454 3.756 0 50 KHAA Cc1nc(C)c(CC(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)s1 952859404 WELHXYQIMMDJIE-RRPNLBNLSA-N 576.719 3.802 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cscn3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952863348 DWNUGNKREZDKCI-AHKZPQOWSA-N 622.744 3.671 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952864281 NSZIMJLXAPIUFZ-WUFINQPMSA-N 617.699 3.984 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc3c(c2)CCO3)CCNC(=O)COc2ccc(cc2OC)C1 1857703417 LJFGRMUPHKYXRZ-DHUJRADRSA-N 637.774 3.706 0 50 KHAA CCOC(=O)c1sc(NC(=O)C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C 6142333 VXZBPGAPWAFRPC-UHFFFAOYSA-N 568.626 3.710 0 50 KHAA CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 256005525 UXDPXZQHTDAXOZ-KYWTWJADSA-N 705.839 3.593 0 50 KHAA endogenous,in-man CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2CCC2)CCCNC(=O)c2csc1n2 1772817783 ROQSINCJGMMMDB-OFVILXPXSA-N 608.790 3.889 0 50 KHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2cccc(Br)c2Br)CC1 2325871781 ZGXZOOXEBGXPMR-UHFFFAOYSA-N 534.212 3.883 0 50 KHAA COCC(=O)N1CCCCN(C(=O)CCc2csc(C)n2)CCn2ccnc2-c2cccc(c2)OCCC1 2356139149 CEEPQKPJPGBASK-UHFFFAOYSA-N 539.702 3.814 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 1129049 OHUOFPFOKPCVOK-HXUWFJFHSA-N 509.506 3.697 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(=O)OC)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6227194 RJHLUWDZQMUFOF-WALVNQSHSA-N 542.613 3.747 0 50 KHAA Cc1ccccc1N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3ccncc3)C4=O)CC2)CC1 12247742 LHVARDWEKIGHAY-UHFFFAOYSA-N 523.637 3.751 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1 102400698 BXUORYXLFRWYKB-QFIPXVFZSA-N 547.656 3.854 0 50 KHAA O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1 150386900 ZOHIQIQQYMNFLI-UWXQCODUSA-N 772.855 3.522 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(C)o2)C[C@@H]1C 888089777 HHSNUDQAMWGQQM-MGFQLTSQSA-N 567.982 3.740 0 50 KHAA CN1CCC(CC(=O)N2CC[C@@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)CC1 952857336 SCCCPZHAXIRSKX-SMCANUKXSA-N 540.668 3.551 0 50 KHAA Cc1ccc(O)cc1C(=O)N1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1 1704319401 VDSRVEVUMJALFS-SJHFQCKASA-N 669.823 3.630 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC(=O)N1CC2 1704323230 CXKWWEURMYNXNW-JGCGQSQUSA-N 614.699 3.567 0 50 KHAA O=C(c1ccc(Oc2ccc(Br)cc2)c(F)c1)N1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 2325871293 GTBUBPQQTFUKPX-UHFFFAOYSA-N 587.431 3.707 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cccc3cc[nH]c23)CC1=O 2356135066 OKINOGJGCBWGLO-XIFFEERXSA-N 571.722 3.743 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1OC 1119450 SNJIRPPAKDAPAO-SFHVURJKSA-N 511.600 3.600 0 50 KHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(OC(C)C)cc1 12411386 GGXOPILRKHMPMQ-UHFFFAOYSA-N 506.646 3.907 0 50 KHAA O=C(CCc1ccccc1)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16361994 UIURLOQJBDRFDW-UHFFFAOYSA-N 508.669 3.643 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1ccccc1 150359401 YXKFEKMKUXSGCQ-OXRZLYTFSA-N 672.282 3.713 0 50 KHAA COc1ccc(CN2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cncc(c3)-c3cc(cc(OC)c3OC)C2)cc1Cn1cncn1 1772702031 BEHCREGSNPGXCO-GDLZYMKVSA-N 627.746 3.691 0 50 KHAA COCCN1CCC(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)CC1 1772817704 HUCQEPHWQBKWAB-FIBWVYCGSA-N 707.898 3.677 0 50 KHAA COc1c2c(c(CNC(=O)Cc3c(-c4ccccc4)oc4c(=O)cc(C)oc34)c3c1OCO3)CCN(C)C2 1848443019 RXAJSXXMLRDPNM-UHFFFAOYSA-N 516.550 3.946 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(Cc2cc3c(cc2Cl)OCO3)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940197669 HBLMDDHZQDLFKM-RUZDIDTESA-N 582.101 3.864 0 50 KHAA COC(=O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1Br 1126623 MSSAIIQYXYKKGD-IBGZPJMESA-N 508.756 3.921 0 50 KHAA COc1ccc(Cl)cc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21 8600787 MVBMKXVJFSWFHR-UHFFFAOYSA-N 506.024 3.786 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCN(C)CC3)cnc2n1CCc1ccccc1 14741214 ORRBURGNYVYXDV-HXUWFJFHSA-N 505.619 3.547 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccc(OC)cc3)C2=O)cc1 100167019 HFTYQDURCLJRIH-HSZRJFAPSA-N 545.548 3.967 0 50 KHAA C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cc(-n5cccn5)ccc4Cl)C3)CN2C1=O 2100533633 BSDXNKUUXXHWNI-HAJYVQJCSA-N 631.177 3.621 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(F)cc2)cc1 16425132 OVLHXAZHUYAWEY-UHFFFAOYSA-N 511.575 3.904 0 50 KHAA O=C(OC[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1 85537098 IMRLNFKFNFLWQF-VKAPFSNZSA-N 812.748 3.973 0 50 KHAA in-man COc1ccc([C@H](c2c(O)nc(O)n(-c3ccc(F)cc3)c2=O)c2c(O)[nH]c(=O)n(-c3ccc(F)cc3)c2=O)cc1CN1CCCCC1 150390718 RWCGPHSTBSVIRV-UHFFFAOYSA-N 659.646 3.641 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)c1oc(C)nc1C)CCCNC2=O 1704321112 CMNHNFIRGCWNNI-UHFFFAOYSA-N 538.576 3.904 0 50 KHAA CCN1CCN(C(=O)Cc2n[nH]c3ccccc23)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726081 VYQAVKIYSAOABS-HSZRJFAPSA-N 643.789 3.766 0 50 KHAA Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1 6303356 MWYBWYBJIFJRII-UHFFFAOYSA-N 560.661 3.870 0 50 KHAA COc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2c(F)cccc2Cl)c2ccccc23)cc1 8597735 VOKFQDAZKRGQKV-DEOSSOPVSA-N 500.935 3.649 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 100797339 ARTDFJLGIIKEMD-XOYGFPHKSA-N 534.977 3.874 0 50 KHAA COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)sc(C)c1C 230199366 WYTMSLGWTKPGMU-QILYDZGSSA-N 514.003 3.545 0 50 KHAA CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@]12C 242547644 KPDOJFFZKAUIOE-ROPQICPMSA-N 514.571 3.690 0 50 KHAA endogenous,in-man COc1ccc(CC(=O)N2CCCCOc3cc(ccc3OC)[C@H]3C[C@H](CNC(=O)C2)[C@@H]2CCCN23)cc1OC 1704321785 AAHCBGFXAWZKTK-DSNGMDLFSA-N 551.684 3.598 0 50 KHAA CCOCC(=O)N1CCC(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)CC1 1772817243 JVXWCBRMQYHKQE-DHIFEGFHSA-N 735.908 3.594 0 50 KHAA CN(Cc1ccn(C)n1)S(=O)(=O)c1ccc(NCC23CC(CN2Cc2ccccc2)C3)c(Cl)c1 2325823533 WDDPGUKRIVTKMI-UHFFFAOYSA-N 500.068 3.971 0 50 KHAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)CC1 1148070 YPYAXXXFHBRSJA-UHFFFAOYSA-N 500.846 3.526 0 50 KHAA O=C(N[C@H](C(=O)OCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1)c1ccccc1)c1ccccc1 12375963 KFROHVBORWBGLA-QHVWKXNMSA-N 515.654 3.814 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 150391647 GTZJXEKBDFHJCO-NDKGHFNQSA-N 654.621 3.521 0 50 KHAA Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)NCCCO)CC2)ccc2c(-c3ccccc3)cc(=O)oc12 245256965 USZWMNWZJOZERU-AQYVVDRMSA-N 506.599 3.568 0 50 KHAA biogenic Cc1ccccc1S(=O)(=O)Nc1ccc(C(=O)C[C@@]2(O)C(=O)Nc3cc(Br)ccc32)cc1 253428800 RHQLKYMOQPFZSI-QHCPKHFHSA-N 515.385 3.971 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccccc2OC(F)F)CCNC(=O)COc2cc(ccc2OC)C1 1857702265 GHRQXLXZKGVIGV-XIFFEERXSA-N 645.700 3.736 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 824692089 HFYLWEVHODXASJ-IRLDBZIGSA-N 571.630 3.617 0 50 KHAA biogenic COCCn1cncc1CN1CCCNC(=O)c2ccc(c(OC)c2)Oc2cccc(F)c2CNC(=O)CCC1 1704315711 BXTFBLHSNQZINR-UHFFFAOYSA-N 553.635 3.502 0 50 KHAA CC(C)CCN1C(=O)CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857741367 PDXYWBASPLZZTD-OAQYLSRUSA-N 597.704 3.776 0 50 KHAA COc1cccc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)c1 1875387101 ODEGGASZRCKMHV-UHFFFAOYSA-N 531.638 3.554 0 50 KHAA C[C@@H](CNS(=O)(=O)c1cnc(N2CCC3(CC2)C[C@@H]3CO)c(Br)c1)c1ccc(F)cc1 2325823185 JBMHJRIPFKLDMG-DOTOQJQBSA-N 512.445 3.664 0 50 KHAA CN(Cc1cc(Cl)ccn1)c1nnc(-c2cnccn2)n1CCc1ccc(OCC(F)(F)F)nc1 2325842991 OYLUZFOMHRRMSK-UHFFFAOYSA-N 504.904 3.999 0 50 KHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871216 BZNAGILWNJPSKP-VWLOTQADSA-N 510.579 3.774 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 19891942 LFJZJAOIFHWEHJ-HUVFLSCGSA-N 527.618 3.994 0 50 KHAA 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 95628096 ZNEIIZNXGCIAAL-MYNIFUFOSA-N 578.787 3.618 0 50 KHAA in-vitro COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)[C@H](O)c5ccc(Cl)cc5)CC4)c3C2=O)c1 101820676 RHMNQNBTNFAUSH-AREMUKBSSA-N 534.012 3.570 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1cccc3c1OCCO3)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772714337 MEUPUOZOTAAEEL-VWLOTQADSA-N 601.656 3.751 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)C(C)(C)OC)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857699840 ZXDVAMTXBLWLKK-HVNZXBJASA-N 745.874 3.512 0 50 KHAA O=C(CCS(=O)(=O)c1ccccc1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857700344 ABOQUTQVZZEEAV-DEOSSOPVSA-N 512.672 3.866 0 50 KHAA CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(c1ccc2c(c1)CCO2)[C@@H](C(=O)NC)c1cccc(-c2ccncc2)c1 2325851255 UGEWNEHHOFAPDF-IXCJQBJRSA-N 562.692 3.708 0 50 KHAA O=C(O)c1cnc([C@@H]2CCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)nc1 2325869512 RFJQXACLASFPIS-IBGZPJMESA-N 531.388 3.715 0 50 KHAA CC1(C)C[C@@H](C(=O)N2CCC(Oc3cccc(CN4CCN(C(=O)c5ccco5)CC4)c3)CC2)CCO1 20321989 PXXDPUQHBUOVNE-QHCPKHFHSA-N 509.647 3.813 0 50 KHAA O=C1c2cccc(N3CCN(Cc4c[nH]nc4-c4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 67447190 CGTBZMQLPFVBMX-NRFANRHFSA-N 506.006 3.827 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)C[C@H]1C 888088468 BEAYLDNBJYAFTR-FGUXERLGSA-N 654.072 3.864 0 50 KHAA CCN1CCN(C(=O)c2nn(C)c3ccccc23)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724591 JEYUUHIDQDYCLG-HSZRJFAPSA-N 643.789 3.848 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)C1CCC1)CCN(C(=O)CCn1nc(C)cc1C)CCC(=O)NC[C@H]1CCCN3C1 1875242299 RGRBBPOOENIAFV-AREMUKBSSA-N 689.858 3.858 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)Cc2c(F)cccc2Cl)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940197094 RJWJFKKLXQZLKS-AREMUKBSSA-N 584.092 3.844 0 50 KHAA CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)S(=O)(=O)c1ccccc1 16162406 TUKOAXLKKMEBNH-UHFFFAOYSA-N 527.668 3.868 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2)cc1C 16393305 TVLZOZLNZJOSIT-UHFFFAOYSA-N 511.619 3.682 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 59616843 XHKXVUXIKCMGQF-LJQANCHMSA-N 531.656 3.906 0 50 KHAA CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 252444427 YTNHQTQZPXDSME-JPGUHONBSA-N 627.716 3.562 0 50 KHAA Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 254136740 APSUXPSYBJVPPS-MKDIDVNISA-N 661.799 3.824 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 888090285 PTUNZIVNXRTTKH-RBTNQOKQSA-N 682.778 3.657 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCn1cnc3ccccc3c1=O)CCCNC2=O 1704319565 WNXQTWPZZYJOEJ-UHFFFAOYSA-N 615.662 3.785 0 50 KHAA CC(=O)OCC1=C[C@H](OC(C)=O)[C@@H]2C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)C(OC(C)=O)=C(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O)C2(C)C 1772820304 CVVZHAQTJYVJBN-FXPBITCFSA-N 678.728 3.738 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 2855875 BIBCJDCAJIZORC-UHFFFAOYSA-N 531.656 3.560 0 50 KHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 8426401 DVBQYDKQHSOLPN-UHFFFAOYSA-N 528.627 3.584 0 50 KHAA Cc1nn(CC(=O)N2CCCC2)c(C)c1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 12845884 ZBJXMYMSFHGITC-FUHWJXTLSA-N 505.501 3.824 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(C(F)(F)F)ccc1Cl 59771244 ZNFKYIVDSWPZMP-UHFFFAOYSA-N 554.012 3.938 0 50 KHAA CC(=O)O[C@H]1C[C@@H](OC(C)=O)c2c1c1c(c3c2[C@@H](OC(C)=O)C[C@H]3OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 104044393 QYAOOPLKUHJCBE-QUTUUGMOSA-N 546.525 3.523 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)Cc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615692780 IOMFHOPNKLBOSG-IHLOFXLRSA-N 630.742 3.539 0 50 KHAA CC(C)Cc1cc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)on1 1704321928 DRLNJTVRKXYRCZ-WHODAWOQSA-N 686.854 3.802 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cccc(N(C)C)c1)CC(=O)N[C@H]1CN(C(=O)c3ccnc4ccccc34)C[C@H]21 2100533223 GQROMVXFOOBKBZ-DGPALRBDSA-N 607.711 3.959 0 50 KHAA O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)[C@@H]1c2ccccc2CCN1C(=O)CCn1cc(-c2cccc(NCc3cccs3)c2)nn1 2325830132 AENKMIIHQHJWHE-FOPBOCKXSA-N 673.807 3.968 0 50 KHAA COc1cc(=O)c(C(=O)N2CCCC[C@@H]2Cc2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)nn1-c1ccc(F)cc1 2325835213 HGCWJKYQZDZKHW-JWQCQUIFSA-N 650.509 3.950 0 50 KHAA CN1C(=O)N[C@](C)(c2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871555 PZNBJRNEBHKQOZ-JTSJOTPCSA-N 568.655 3.991 0 50 KHAA Cc1ccc(N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1 8595493 HBKKNSJZUXTEPG-UHFFFAOYSA-N 503.024 3.797 0 50 KHAA Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 59620659 YDRNCIPUPOXCOJ-UHFFFAOYSA-N 564.085 3.503 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 101124232 WLRCCXSXFYTKCW-MGSPXPDISA-N 541.025 3.776 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc(Br)cc1 226930534 XXIGMZDLNOQPQR-FBAVSBLXSA-N 531.204 3.643 0 50 KHAA COC(=O)c1ccc(NC(=O)CCNC(=O)Cc2c(-c3ccc(OC)cc3)oc3c(=O)cc(C)oc23)cc1 824692065 ASRVOVHIAOMFER-UHFFFAOYSA-N 518.522 3.844 0 50 KHAA biogenic Cc1nc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)cs1 952861928 GTSYLCPBZLYDGF-LBNVMWSVSA-N 526.622 3.898 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(Cc3ccc(C(=O)N(C)C)o3)CC[C@H]1OCc1cccc(c1)O2 952863144 BXKPBGWWLPWOLE-WUFINQPMSA-N 590.677 3.534 0 50 KHAA Cc1cc(C)[nH]c(=NCc2cccc(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)c2)n1 1875353379 QQISMWPPNGSPCR-UHFFFAOYSA-N 508.629 3.875 0 50 KHAA Cc1n[nH]c(C)c1[C@H](C(=O)NC1CCC1)N(C(=O)c1ccc2c(c1)nnn2C)c1cccc(Br)c1CO 2325838906 CHESGFWEZLXAMU-XMMPIXPASA-N 566.460 3.620 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccc(C)c(N3CCNC3=O)c1)CCCCNC2=O 1857707095 ZKHXSUZKTFTTOW-UUWRZZSWSA-N 714.820 3.757 0 50 KHAA Nc1nnc(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nnc(N)s5)ccc4o3)cc2)s1 2855235 CZJHQRKOGJNCLY-UHFFFAOYSA-N 571.695 3.824 0 50 KHAA CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]12C 13298760 KPDOJFFZKAUIOE-HNABCYPOSA-N 514.571 3.690 0 50 KHAA biogenic Cc1ccc(Cn2cnc3c(I)cc(I)cc3c2=O)cc1 19912340 HUZDLJNGENVFTO-UHFFFAOYSA-N 502.093 3.962 0 50 KHAA COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCC2CCN(CCNS(C)(=O)=O)CC2)cc(OC)c1 26267226 BKVIWGRFRKLFIO-UHFFFAOYSA-N 554.109 3.743 0 50 KHAA in-vitro CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 100837580 UGDUUABWCVUMSB-PIJNJCDPSA-N 597.649 3.737 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(-c3nnn(C)n3)cc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702191 CXBUGGPHMUROBB-UHFFFAOYSA-N 579.661 3.541 0 50 KHAA CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)N[C@@H]3CCCN(c4nc5ccccc5[nH]4)C3)CC2)c1 2325878552 UHWINQKDNMTHEB-JOCHJYFZSA-N 503.607 3.550 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1Cl 16276341 WHYHELZKDZHUOF-UHFFFAOYSA-N 508.765 3.666 0 50 KHAA Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 59620863 HWHUGBYOBQKIIE-UHFFFAOYSA-N 564.085 3.503 0 50 KHAA CCOC(=O)Cc1csc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1 252539207 NWNVZICQWQWYDJ-HSZRJFAPSA-N 638.743 4.256 0 50 KHAA CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)C(C)=CC[C@@H](OC(=O)C(C)C)[C@H]2[C@@]2(C)CC[C@]3(COC(=O)C3)O[C@@]12C 1772820071 HGPSPRNFABBWFI-SWEVUMERSA-N 520.619 3.665 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)C(C)(C)C)CCCCNC2=O 1857699173 QHPCALNHZDTABP-MUUNZHRXSA-N 596.725 3.651 0 50 KHAA C[C@@H](O)C[C@H]1CCCCCN1S(=O)(=O)c1ccc(Br)cc1N(C)CCCCN(C)C 2325822991 ASBKSQOETUQLTE-UYAOXDASSA-N 504.535 3.931 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(I)cc1 1141941 GIQGUQHRDVVQSE-UHFFFAOYSA-N 577.444 3.668 0 50 KHAA Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)cc1 40450910 TYDIKIUDRVPEOV-UHFFFAOYSA-N 505.434 3.537 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386878 GJYWUHFTRFTHQD-ZPGRZCPFSA-N 748.924 3.747 0 50 KHAA COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586844 YOTUOWWGXKPQHB-OAQYLSRUSA-N 569.607 3.642 0 50 KHAA biogenic COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)CCc3c(C)noc3C)CC(=O)N1CC2 1704315993 HZXBHUXKBQVIGS-WJOKGBTCSA-N 563.651 3.653 0 50 KHAA CNC(=O)c1cc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)ccc1OC 1857702123 AQRMXVADMVJQDR-QHCPKHFHSA-N 529.703 3.705 0 50 KHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 1875242352 OFOIKMVJKANSRY-QFIPXVFZSA-N 504.656 3.771 0 50 KHAA Cn1nc(C(F)(F)F)cc1-c1cn(C2CC(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)C2)nn1 2325850823 IPXIYTAKNJINBM-XVAXZDLZSA-N 537.546 3.558 0 50 KHAA CNC(=O)C[C@H](NC(=O)c1ccc([C@H]2C[C@H](OC)CN(C(=O)[C@@H]3CCCN3C(C)=O)C2)cc1)c1cccc(C(F)(F)F)c1 2325868641 DSRPXYZTIINBAD-MNUOIFNESA-N 602.654 3.654 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1OC 2874444 DIRLFYVLOBMNGQ-UHFFFAOYSA-N 504.948 3.920 0 50 KHAA COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc5c4C(=O)N([C@@H]4CCOC(C)(C)C4)C5=O)C3)CC2)c1 104478250 PLZCXDSXQGWNKN-ISKFKSNPSA-N 560.695 3.814 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCc1c(C)noc1C)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704318406 OKQHRXAREDMEDD-PZUNEJSGSA-N 524.662 3.576 0 50 KHAA CCCCCOCC(=O)N([C@H](COCC)C(C)C)[C@@H](C(=O)NCCSC)c1cnc2c(c1)COC2 2325839455 UQSATNMIUOVHQH-ILBGXUMGSA-N 509.713 3.729 0 50 KHAA COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCC[C@H]3CCCN3C)C2)cc1OC 14746335 NIEVCEWZWKAJPZ-ISJGIBHGSA-N 510.679 3.525 0 50 KHAA O=C(O)c1c(I)cc(I)c(I)c1I 160511374 BAUFQNBASVMUOB-UHFFFAOYSA-N 625.707 3.803 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCN(S(=O)(=O)C(C)C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586499 VATRGIRHFIAUPI-XCZPVHLTSA-N 672.845 3.572 0 50 KHAA biogenic COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(Cc1cc(C3CCCCC3)no1)CCCNC(=O)CC2 952856147 NSJGQOQFCHGDMI-DEOSSOPVSA-N 611.784 3.808 0 50 KHAA CC(C)C[C@H]1COc2ccc(cc2)C[C@H](NC(=O)c2ccncc2F)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)c2nc(CC3CC3)nn2CC(=O)N1 1857705614 NYTOFPQQMQVTRR-VUCFGAIMSA-N 738.865 3.634 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)Cc4cnc5c(C)cccn45)C3)CN1C(=O)CC2 2356140173 XGQYVZQYOVZOOO-BUAQGSAMSA-N 615.775 3.743 0 50 KHAA O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br 974383 JCCSMZUSTVALRW-UHFFFAOYSA-N 567.160 3.595 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)cc2)cc1OC 6245078 QURVGSWZQGLBKC-UHFFFAOYSA-N 501.630 3.511 0 50 KHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14753857 RZGVGLUAHWENNC-MJGOQNOKSA-N 519.602 3.969 0 50 KHAA COC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC 17045739 WUOKNJNBPFFTIE-SSBCBVQQSA-N 520.534 3.681 0 50 KHAA CCCCOC[C@@H]1C[C@]2(C[C@](C)(C(=O)CSc3nnc(-c4ccccc4Cl)[nH]3)OC2=O)C(=O)O1 229851975 KPBXLCZGZGNIOY-SBQFXOPASA-N 507.996 3.611 0 50 KHAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc1 824692085 GOTHVZAFXHJLBT-UHFFFAOYSA-N 507.631 3.979 0 50 KHAA biogenic COCCN1CC(=O)N[C@H]2CN(c3nnc(C(C)C)s3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952857334 FCWUAFSTCYGMPC-IGKIAQTJSA-N 609.749 3.774 0 50 KHAA CCN1CCC[C@H]1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817434 LXVSBFFHWVABAI-LNBJVWSJSA-N 651.859 3.573 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1nsnc1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857727777 ZHVHNUQAGCWGJL-UHFFFAOYSA-N 546.653 3.575 0 50 KHAA O=C(CNC(=O)N1C[C@H](c2ccccc2)O[C@H](c2ccc(F)cc2)C1)N1CCN(c2ccccc2)CC1 1875352089 SUVJMKXQWQMMDR-SXOMAYOGSA-N 502.590 3.999 0 50 KHAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)CC2)c1C 2325706448 XNFIKBJIJWJOGR-UHFFFAOYSA-N 628.792 3.717 0 50 KHAA O=C([C@@H]1CCS(=O)(=O)C1)N1CCCCN(Cc2c[nH]c3ncccc23)CCn2ccnc2-c2cccc(c2)OCCC1 2356134217 DWKVQGUZSUJICC-RUZDIDTESA-N 590.750 3.755 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@H](C)CCO)cc12 14745968 DDRGAFQEFGGGKY-QGZVFWFLSA-N 507.591 3.705 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(O)c2)C[C@H]1C 888089813 JMRFEJGSNZPXQL-IPAQCRBRSA-N 579.993 3.544 0 50 KHAA Cc1cc(C)n(CC(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(Cc4coc(-c5ccccc5)n4)CC(=O)N[C@H]3C2)n1 2100533116 ATUBKHZHNPBLES-IHLOFXLRSA-N 582.705 3.941 0 50 KHAA Cc1ccc(-c2cn(Cc3nn4c(c3C(=O)N3CCN(c5ccc(-n6cccn6)nn5)CC3)CCC4)nn2)cc1C(=O)Nc1ccccc1 2325847577 LGGNEASJXPTEKA-UHFFFAOYSA-N 654.739 3.635 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(OC)cc2)c1C(=O)OCC 651266 VFMAXEOFVOYTEU-QHCPKHFHSA-N 533.585 3.635 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 16285743 KERZJGLHQKJXDY-UHFFFAOYSA-N 514.047 3.589 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1Cl 16426072 YCAHULNRUVQXTQ-UHFFFAOYSA-N 514.047 3.888 0 50 KHAA CC(=O)O[C@H]1C[C@H](OC(C)=O)c2c1c1c(c3c2[C@H](OC(C)=O)C[C@@H]3OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O 104044398 QYAOOPLKUHJCBE-XAYQJVIWSA-N 546.525 3.523 0 50 KHAA COc1cc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150346089 SHYRDNMMGOABAT-PMERELPUSA-N 638.633 3.774 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 244773964 PJLKIVGZOCUNIT-WVTMUAPCSA-N 577.431 3.645 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3n[nH]c4c3CCCC4)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952862418 MQZOWIHYSMQQSG-URLMMPGGSA-N 617.747 3.858 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(c3cncc(C(=O)N4CCCC4)n3)C[C@H]1NC(=O)CC2 1616110153 LQZMUOPMOOWDAP-FTJBHMTQSA-N 557.651 3.740 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)CCc3c(C)noc3C)CC(=O)N1CC2 1704315992 HZXBHUXKBQVIGS-HKBQPEDESA-N 563.651 3.653 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1cncc(C)c1)CCCCNC2=O 1857702502 DDEPHPVOSLMRIG-WJOKGBTCSA-N 631.730 3.623 0 50 KHAA CCC(=O)N1CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)CCC(F)(F)F)CC1 1857725885 RDCJVCNMKXGZET-HXUWFJFHSA-N 637.700 3.907 0 50 KHAA Cc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)cc1 1875387238 WOPPRPOXUKPHIM-UHFFFAOYSA-N 515.639 3.854 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@@H](N)Cc2ccccc2)CCCNC(=O)c2csc1n2 2084380334 SGIZJTRZCPDYAD-FVVBACEJSA-N 673.865 3.659 0 50 KHAA O=C1C[C@@H]2CCCCN2CCCCN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)CCCN1 2100533683 DYVBKCJOIKOQJX-DEOSSOPVSA-N 511.688 3.647 0 50 KHAA COc1cncc(-c2cn([C@@H](CCC(N)=O)C(=O)N(C)[C@H](C)c3ccc(-n4cnc5ccccc54)cc3)nn2)c1 2325842915 MVMIUAAMWWUCFC-WINIVTDRSA-N 538.612 3.714 0 50 KHAA O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)OCN1C(=O)c2ccccc2C1=O 706600 QVAFBXABJHHEDM-UHFFFAOYSA-N 509.547 3.917 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@H]1c1ccccc1 1778302 JUUZGGXITYBHHA-RNHBDSLOSA-N 519.026 3.946 0 50 KHAA O=C(N[C@@H](O[C@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F 12342732 ZJSAKBLHFWGTJI-IMJSIDKUSA-N 502.837 3.753 0 50 KHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(Br)c4)c(=O)n32)cc1 100837870 LCZBRIHLIUQMHA-IMEWXKHHSA-N 527.440 3.958 0 50 KHAA CC(=O)O[C@H]1C[C@@H](OC(C)=O)c2c1c1c(c3c2[C@H](OC(C)=O)C[C@H]3OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 104044402 QYAOOPLKUHJCBE-COXXTLHVSA-N 546.525 3.523 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 245325684 HGVOGCMCCHQBNI-OQVKNVBVSA-N 613.411 3.923 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCN(Cc2ccc3c(c2)CCO3)CCCC1=O 2356135762 SAGVDJPJJDWVLB-XIFFEERXSA-N 560.739 3.556 0 50 KHAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 1111298 DGHUKTYLIWWRQY-UHFFFAOYSA-N 522.400 3.869 0 50 KHAA Cc1ccc(C(=O)N[C@@H](Nc2ccc(S(N)(=O)=O)cc2)C(Br)(Br)Br)cc1 1446590 IWSQDXKKQZMQAR-OAHLLOKOSA-N 570.101 3.649 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)[C@H]3SC2)s1 2751950 BFAXACPWWLOFIV-SQJMNOBHSA-N 590.712 3.844 0 50 KHAA Cc1cc(-c2ccc(OCC(=O)N(C)Cc3nonc3C)c(CN3CCOCC3)c2)c2ccccc2n1 19799772 JIUSGGVQAQYIIN-UHFFFAOYSA-N 501.587 3.771 0 50 KHAA N[S@@](=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 34132538 MMXOMFSKLMJQHL-HJFSHJIFSA-N 500.260 3.734 0 50 KHAA Fc1c(I)c(F)c(I)c(F)c1I 100013244 NTAZOPPTLZSXQH-UHFFFAOYSA-N 509.772 3.918 0 50 KHAA in-vitro CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 245329120 XPYVIZGEBVODKI-FSQPGOEKSA-N 529.678 3.887 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2 253535932 VROQZVAFUZNIKA-BEQXPLCMSA-N 561.679 3.992 0 50 KHAA O=C(Nc1cc(Br)ccc1CN1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H]1CN(c2ccc(Br)cc2)C1=O 2325899483 GPZPVYCSOQRNKC-AREMUKBSSA-N 655.391 4.000 0 50 KHAA Cc1nc(C)c(C(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)s1 2356139721 IUPMXHYIZXIISY-IFZYUDKTSA-N 615.782 3.728 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccc5nccnc5c4)C3)CN1C(=O)CC2 2356139961 OAAXJHLBIMMXLM-LBGGBARHSA-N 599.732 3.802 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 1141371 JHGWNPVJICDLMO-HXUWFJFHSA-N 509.506 3.697 0 50 KHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(Cc3c(Cl)cccc3Cl)CC2)c1C(=O)OC(C)C 20294941 OGYBXOVATBFYLN-UHFFFAOYSA-N 527.474 3.784 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(Cl)cc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772713810 SWTGIYYBFAPMJJ-YBBGPBPVSA-N 696.249 3.690 0 50 KHAA O=C1NCCN(C(=O)Cc2noc3ccccc23)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cccc(F)c3F)C[C@H]12 1875240930 JMBZPHNZYBHCAG-RPBOFIJWSA-N 588.611 3.932 0 50 KHAA O=C1CN(c2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(OCCN3C(=O)c4ccccc4C3=O)cc2)CCN1 1875351199 NWIHYKZDXSDJMM-UHFFFAOYSA-N 567.524 3.961 0 50 KHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1OC 836998 YHBACVXJYUSIQV-KRWDZBQOSA-N 506.795 3.815 0 50 KHAA CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 1078345 MBAZGSBCCVBHFX-KRWDZBQOSA-N 516.450 3.919 0 50 KHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)n1 2842069 NHLZDBLEFRCNGJ-UHFFFAOYSA-N 520.434 3.784 0 50 KHAA Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 59627144 MOGJGSVTRIAHSF-UHFFFAOYSA-N 564.085 3.503 0 50 KHAA CCN1CCC(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1 1772818056 XVGBEPLXBMMTEN-CUBQBAPOSA-N 665.886 3.821 0 50 KHAA O=C1CN(Cc2cccc3cc[nH]c23)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2N1 2100534052 RHFLKFXANVLYIZ-WDYNHAJCSA-N 537.664 3.891 0 50 KHAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)[C@H](Cc2ccccc2)c2ccc(Cl)cc2)cc1 2325842024 MKAUUIZDYIZYRU-XMMPIXPASA-N 501.004 3.835 0 50 KHAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(=O)N[C@H](CC(C)C)c2nc(co2)C(=O)N[C@@H](C)c2nc(c(C)o2)C(=O)N[C@@H](c2ccccc2)C1 2356137153 HMCRGHOQUTYGKY-GCCWUPBUSA-N 710.796 3.666 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(OC)c(OC)c1OC)CCCCN(Cc1cnc(=N)[nH]c1)CCn1ccnc1-2 2356137578 QHKWFHABFFNWTM-UHFFFAOYSA-N 645.761 3.994 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)[C@@H](N)CC2CCCCC2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817489 NIXHIFLUXYMFIU-QONNDPFASA-N 649.818 3.528 0 50 KHAA O=C(N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)N=c2cc[nH][nH]2)c2ccccc2)C1)c1cncc(-n2cc(Cn3c4ccccc4c4ccccc43)nn2)c1 2325832513 KBRFCULSYDYAII-QWTRODDESA-N 664.730 3.968 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2911691 ZFUNJSSRTVMWOX-CNSVBDKNSA-N 513.413 3.569 0 50 KHAA COc1cccc(F)c1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@@H]2C1 1616094980 WWBPVBJIUVWGNL-SXOMAYOGSA-N 575.637 3.947 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCc1nc(-c3ccccc3F)no1)CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1c([nH]c3ccccc13)C2 1857705834 XSFNHTVNXZJFAT-JRTUOMDPSA-N 712.779 3.725 0 50 KHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240710 GOBIYLLSHGFJRJ-NRFANRHFSA-N 505.594 3.557 0 50 KHAA O=C(CSc1nccn1-c1cccc(F)c1)N1CCn2ncc(-c3cn(Cc4ccc(F)nc4Br)nn3)c2C1 2325831844 RPLITRXXBFLMEA-UHFFFAOYSA-N 612.464 3.946 0 50 KHAA O=C1CC[C@@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)[C@@H](Cc5ccccc5)Cc5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1 2325899651 PKUUJTCZDVYHIF-WXVAWEFUSA-N 617.077 3.631 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)cc1 2533241 MOIWEDPKQGLUIJ-HWYOBBEWSA-N 512.653 3.665 0 50 KHAA CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 9847166 MRKJQYOYEMHSJC-FQEVSTJZSA-N 509.628 3.851 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2F)CC1 16393456 RMFFMBLSEGAPQU-UHFFFAOYSA-N 510.031 3.818 0 50 KHAA O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 96174209 HDAJDNHIBCDLQF-RUZDIDTESA-N 587.688 3.691 0 50 KHAA in-vitro O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 230030515 YGUJCLINQPHMLA-IYMBJGSBSA-N 596.687 3.834 0 50 KHAA O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1cc(F)cc(C(=O)O)c1Br 1875351234 PAJULMNTJHFJOY-UHFFFAOYSA-N 551.346 3.746 0 50 KHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(Cl)c3)n2C)cc1 16474643 DJJHMADNRBGUES-AWEZNQCLSA-N 501.996 3.867 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br 19535018 QIRKQAYPKPJNPZ-UHFFFAOYSA-N 512.330 3.630 0 50 KHAA CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12C 73170142 YCXUCEXEMJPDRZ-PDPJTJRCSA-N 572.695 3.881 0 50 KHAA endogenous,in-man CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 195351339 QCXSABHHRSWSID-FXBOSWKYSA-N 562.660 3.703 0 50 KHAA COc1ccc([C@H](CC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586866 ZASBTVOORQPVKX-SFHVURJKSA-N 502.608 3.627 0 50 KHAA biogenic CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818049 XNASWLHICAEBCI-GOTSBHOMSA-N 639.848 3.608 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCc3cc(=O)n(C)c(=O)n3C)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443265 BSHQEKKUJZFASF-CPJSRVTESA-N 661.708 3.544 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 263585153 FQEZHIOFXIROAZ-UPVQGACJSA-N 583.682 3.671 0 50 KHAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415113 UAWOKHDTIZDFHQ-YGPDHOBYSA-N 537.705 3.541 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CCc1cn[nH]c1)CCCC(=O)N[C@H]2Cc1ccccc1 1775982872 ZHXVHJMVCBZLOI-CUBQBAPOSA-N 660.801 3.675 0 50 KHAA CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)N[C@H]3CCCN(c4nc5ccccc5[nH]4)C3)CC2)c1 2325878553 UHWINQKDNMTHEB-QFIPXVFZSA-N 503.607 3.550 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1ccccc1 714385 SQVOQFSRBILWOM-DLBLZJNESA-N 514.559 3.757 0 50 KHAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br 1126661 OUNNUYXTYZVASU-QFIPXVFZSA-N 532.391 3.975 0 50 KHAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC 2878087 IKZMRTHPEQXSCD-AZUAARDMSA-N 509.657 3.978 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(CO)cc3)C[C@H]1NC(=O)CC2 1616112713 RQZYMPMUBYGGGR-FTJBHMTQSA-N 516.594 3.842 0 50 KHAA CCc1ccc(CN2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)nc1 1704308416 QPEVLFNRFRFEQB-LKDIDBIPSA-N 654.856 3.933 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3cc(C)nc(C)c3)C[C@@H]21 1875242197 MLMBOUVCEQQHDF-XZOQPEGZSA-N 501.583 3.804 0 50 KHAA O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)N[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 1875350602 UANLQUXJLUXSAV-IBGZPJMESA-N 541.515 3.665 0 50 KHAA CNC(=O)C[C@H](NC(=O)c1ccc([C@@H]2C[C@@H](OC)CN(C(=O)[C@@H]3CCCN3C(C)=O)C2)cc1)c1cccc(C(F)(F)F)c1 2325868642 DSRPXYZTIINBAD-ZDEZRRDYSA-N 602.654 3.654 0 50 KHAA O=C([C@H]1Cc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 22917860 XJNPLPCFUMVAAZ-SSEXGKCCSA-N 512.654 3.773 0 50 KHAA COc1cccc(N2CCN(C(=O)[C@H]3CCCN(c4cccc5c4C(=O)N([C@@H]4CCOC(C)(C)C4)C5=O)C3)CC2)c1 102457020 PLZCXDSXQGWNKN-LADGPHEKSA-N 560.695 3.814 0 50 KHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]5[C@H](c5ccco5)N4[C@@H]3C2=O)cc1 244774126 POJVUAKKRWYXOJ-ACWZPJHASA-N 562.582 3.934 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496525 KNVLIEKFYPOYLV-HXUWFJFHSA-N 554.596 3.585 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc[nH]3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952859405 WHIZDWJSSJTNRT-WUFINQPMSA-N 604.704 3.543 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3ccc(F)cn3)C[C@H]1C(=O)NCc1nc-2oc1C 2356134969 KPSQQTYIRQKIFT-URXFXBBRSA-N 615.618 3.653 0 50 KHAA COc1cccc(OCC(=O)N[C@H]2C[C@H]3C(=O)NCc4nc(oc4C)-c4ccc(OC)c(c4)Oc4cc(ccc4O)CCC(=O)N3C2)c1 2356134977 KYNBICLCUXQOSH-HOFKKMOUSA-N 656.692 3.892 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)CCc2nc(-c3ccccc3F)no2)CCCC1=O 2356136073 FXCQRHBRUNIFKE-PGUFJCEWSA-N 646.764 3.770 0 50 KHAA Cc1cc(C)cc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)c1 2802714 VREZYAOALYAHLB-XXBNENTESA-N 572.690 3.780 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCC[C@@H](C)O)cc12 14747085 SVYOAHVTWZMYMX-QGZVFWFLSA-N 507.591 3.705 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59603104 NJVFWWLFMYHDRP-UHFFFAOYSA-N 586.619 3.510 0 50 KHAA O=C(CN(C(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 229849614 MZHLQFKDBBJKOL-NDBXHCKUSA-N 541.604 3.782 0 50 KHAA Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](CC(C)C)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)c3ccccc32)cc1 247998324 RHPXSPCRSBATBH-JUAMTCFWSA-N 536.632 3.999 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3c(C)cc(C)nc3O)CC[C@@H]1OCc1cccc(c1)O2 1615708002 ZMGFAEYMEPZGAO-SXOMAYOGSA-N 588.661 3.597 0 50 KHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CC[C@@H](C(C)(C)C)C3 2776616 WVKOXTZJUCBGEL-LLVKDONJSA-N 525.416 3.639 0 50 KHAA CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 8596932 AVAXNGKYHPXORK-UHFFFAOYSA-N 501.608 3.698 0 50 KHAA O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1)c1ccccc1 12376227 BKTLQYSAXGYAOV-RBJJYRQESA-N 529.681 3.684 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100838360 HXHAAUZSNPIZPV-LCQSEVKBSA-N 594.686 3.920 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952864774 LWJMTRNIFQVYGM-XZWHSSHBSA-N 570.690 3.866 0 50 KHAA COc1cc2ccc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1csc(-c3cccs3)n1)CCCNC2=O 2356161946 QRCOLLVONBIVHK-SANMLTNESA-N 637.788 3.948 0 50 KHAA CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(OC)ccc1n2C 8591981 CCWUQMZPUOOAQZ-UHFFFAOYSA-N 510.594 3.761 0 50 KHAA CCN(CCCNC(=O)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)c1ccccc1 245343042 CRQWXIBZKSRTPM-NHCUHLMSSA-N 507.081 3.667 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@@H](CC(=O)NCCN3CCOCC3)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088632 JOPFUTCNKWBLQX-OFSOJUDTSA-N 658.796 3.897 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccoc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952865078 NNUHHXJAQPTLRR-RRPNLBNLSA-N 563.651 3.849 0 50 KHAA COCc1nc([C@H](Cc2ccccc2)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)n[nH]1 1776111901 WKVAJVHLCDABHE-VWLOTQADSA-N 571.678 3.942 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2cccc(Cn3cccn3)c2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857709629 JHPLMOFPAMLLTG-YTTGMZPUSA-N 646.752 3.968 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(S(=O)(=O)N(C)Cc4ccccc4)C3)[C@@H]2CCCC(=O)N1 1857741170 GOXMADBLKJNJQT-MXNPBTMYSA-N 546.778 3.643 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(Cc4ccccn4)C3)CN1C(=O)CC2 2356134129 ZSCFVQVVQLIDNR-RELGLDOUSA-N 534.701 3.613 0 50 KHAA CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(Br)cc2)cc1 840675 BNRLSFNPDQPQKN-UHFFFAOYSA-N 504.406 3.755 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3cccc(C(=O)OCC)c3)N(Cc3ccccn3)C2=O)cc1 59630665 ZGCQZUSHKQNWPI-DEOSSOPVSA-N 544.564 3.801 0 50 KHAA COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 59829325 HHFXZVIAMYAEEO-UHFFFAOYSA-N 542.654 3.892 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Br)cc5)o4)[C@@H]3SC2)s1 150385895 CORSGIMRKGJABE-UWJYYQICSA-N 623.532 3.926 0 50 KHAA COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586619 WFAHQEFCFNAKRG-OAQYLSRUSA-N 569.607 3.642 0 50 KHAA biogenic COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3ccccc3-n3ccnc3C)cc(c1)-n1ccnc1-2 1857725788 MZSUHAHLJJZEON-UHFFFAOYSA-N 548.603 3.981 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)Cc1cccc(C(F)(F)F)c1)CCCNC2=O 2100533898 KNJKPXADVRYBCA-QFIPXVFZSA-N 561.649 3.907 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccn3ncnc3c1)CCCCN(C[C@@H]1CCOC1)CCn1ccnc1-2 2356135461 FYIQHMVGMWQQQY-DEOSSOPVSA-N 573.698 3.645 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 2853913 RTKWFAMNAQXMPF-UHFFFAOYSA-N 533.647 3.999 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)cc1OC 2876736 BUJRCAUVJKRXLA-UHFFFAOYSA-N 518.975 3.962 0 50 KHAA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](OC(=O)CC)c1ccccc1 2907219 FEJDWHPTZJKODO-RSXGOPAZSA-N 507.564 3.803 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2[C@H]1c1ccccc1 8425028 BMWDAZCMEHUHOB-KZVLXBEFSA-N 514.559 3.611 0 50 KHAA CCOC(=O)C1=C(COC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)NC(=O)N[C@@H]1c1ccco1 138416839 FULFZRQMDDARBS-XMMPIXPASA-N 588.038 3.782 0 50 KHAA O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCC1 150386898 ZOHIQIQQYMNFLI-MAZIBIHTSA-N 772.855 3.522 0 50 KHAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21 245255057 FDHNRASITDMHQQ-YXKGNLPJSA-N 559.622 3.965 0 50 KHAA CC(C)n1cc(CN2CCC3(CC2)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CCNC3=O)cn1 952865227 VMEGIGXKCFQESU-NDEPHWFRSA-N 573.694 3.713 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ncc(O)nc3=O)[C@H](O[C@@H]3CCCCO3)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 1772665148 NBPFGUBSWGSNAZ-OMJMBXIWSA-N 631.682 3.540 0 50 KHAA COc1ccccc1CCC(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)C1 2356136938 CBRLICYWZMGQIH-MERSGSKISA-N 638.791 3.982 0 50 KHAA CC(C)[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O 1758987 PUZXFVZVCKXPAJ-RCBBPTIPSA-N 514.170 3.801 0 50 KHAA COc1cccc(-n2c(S)nc(=O)c([C@@H](c3ccc(OC)c(CN4CCOCC4)c3)c3c(O)nc(S)n(-c4cccc(OC)c4)c3=O)c2O)c1 150450559 LKLLSCQONSLJLQ-MHZLTWQESA-N 717.826 3.805 0 50 KHAA O=C1N[C@H]2CN(Cc3sc(N4CCCC4)nc3Cl)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl 952855896 NUCFLVFQSDPHOD-FPOVZHCZSA-N 578.526 3.624 0 50 KHAA CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126747 OIKXLYHYPUHWIQ-IVZQSRNASA-N 518.035 3.788 0 50 KHAA CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5707040 RRRJTMPSYKCMGZ-ISKFKSNPSA-N 512.603 3.897 0 50 KHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)[C@H]4COc5ccccc5O4)cc3)cc2)n1 6229164 TWQZETUPSYYBQU-RUZDIDTESA-N 559.604 3.925 0 50 KHAA COc1ccc(CCNC(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1OC 252549103 QUYJPAWZAYRNPP-XMMPIXPASA-N 605.688 3.651 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1cn3ccccc3n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857702623 PFJZWVPPLOGWGY-AIRLPQNPSA-N 747.901 3.740 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccc[nH]2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857705275 AIFUKRXPZQGGQF-QHCPKHFHSA-N 593.656 3.522 0 50 KHAA Cn1c(COc2ccc(Cl)cc2)nn(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)c1=S 1875320269 NIWJKKDHSZDUME-UHFFFAOYSA-N 506.003 3.503 0 50 KHAA O=C(NCCSCc1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1)c1ccccc1-c1ccc(Cn2cccn2)cc1 2325830782 QRVMCJPSNRACMX-UHFFFAOYSA-N 665.828 3.854 0 50 KHAA Cc1sc2nc(SC[C@@H](O)CCS(=O)(=O)NC(C)(C)C)n(-c3ccc(F)cc3)c(=O)c2c1C 2325874581 SHIOGLXWQMDDES-KRWDZBQOSA-N 513.682 3.764 0 50 KHAA COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1131184 SAEBXEUIMHUGFL-UHFFFAOYSA-N 526.611 3.501 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2289401 MPVNZYCZEUIMSE-PNZYDNNZSA-N 506.624 3.939 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(OC)c2OC)C[C@H]1C 888089182 NIZZQMDTDLTDNN-HPUDTIQQSA-N 624.046 3.856 0 50 KHAA Nc1ccc(-c2cn(Cc3ccccc3C(=O)N3CC(=O)N4CCc5ccccc5[C@@H]4C3)nn2)cc1Cl 1875340778 RBQUOVYVTBNPSP-SANMLTNESA-N 513.001 3.811 0 50 KHAA COc1cccc(-c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)c1 1875386886 CAELZFFSLOZHMF-UHFFFAOYSA-N 517.611 3.630 0 50 KHAA O=C(OCC1=Nc2ccccc2S(=O)(=O)N1)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 2325852438 FYUNPBNJXSBBCF-UHFFFAOYSA-N 540.406 3.973 0 50 KHAA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c(I)cnn1C 2735579 COFCTLAZQOEBGP-UHFFFAOYSA-N 525.219 3.834 0 50 KHAA Cc1nn(C)c(C)c1CN1C(=O)c2cccc(N3CCC(C(=O)NCc4ccc(F)cc4)CC3)c2C1=O 11981721 JAPNEXLDRVSZRP-UHFFFAOYSA-N 503.578 3.505 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](c2ccc(OC)cc2)c2ncn(C)n2)cc1 824692099 JPVOGORRFTVCFT-DEOSSOPVSA-N 514.538 3.955 0 50 KHAA CC(=O)c1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)cc1 952861957 JMFNNCPNARIPDM-ACHIHNKUSA-N 613.711 3.755 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCCN(C)CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817598 FUGPOQUZWZWRSZ-NSOVKSMOSA-N 722.982 3.897 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CCCNC(=O)c2csc1n2 1772818095 ZJTCJKOCMAKQGJ-CUBQBAPOSA-N 708.888 3.806 0 50 KHAA Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3 1777699073 OQKAKSSZSQPTDZ-INIZCTEOSA-N 608.639 3.710 0 50 KHAA CC(=O)c1cc(C(=O)N2CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C2)cs1 2356136880 ACVOJFMLAPYMBP-FQEVSTJZSA-N 600.701 3.741 0 50 KHAA CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(=O)NCC(C)C)n1 2802343 SSIUBKRICXVAFK-UHFFFAOYSA-N 505.339 3.783 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2987226 GYDNNMCZXFMGBV-QFDNUGPTSA-N 544.629 3.977 0 50 KHAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(OCC(N)=O)c(OC)c2)cc1OC 263584934 CFUNHFIJWVTPHG-SFHVURJKSA-N 531.517 3.791 0 50 KHAA biogenic Cc1cccn2ncc(CN3CCCCN(C(=O)[C@@H]4CCC(=O)NC4)CCCOc4cccc(c4)-c4nccn4CC3)c12 2356134109 YTLFUYOCWDGJIX-HHHXNRCGSA-N 583.737 3.926 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4ccc(F)cc4F)o3)c(=O)n2[C@@H]1c1ccccc1 8455237 IBPLJAHIHZQWFU-LYRGBEMXSA-N 522.529 3.858 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C 16383188 FFIAULYMPDTODK-UHFFFAOYSA-N 512.628 3.571 0 50 KHAA O=S(=O)(c1cccc(Br)c1)N1CCCN(S(=O)(=O)c2cccc(Br)c2)CCC1 100006636 XUBSPPCOKWQFGT-UHFFFAOYSA-N 552.310 3.687 0 50 KHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1 253487009 COQOVWCOLFFINH-RZDWVWPCSA-N 554.990 3.914 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3oc4cc(C)ccc4c3C)C[C@@H]1NC2=O 2356160259 KIUZATSZUCWSBL-IADCTJSHSA-N 599.640 3.777 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1 2916736 HZHULAXBXMRUPL-FNGUVFISSA-N 513.413 3.569 0 50 KHAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=S)N2CC(=O)OC)cc1 15799229 OYGZNSAVDWZOHQ-IBGZPJMESA-N 523.533 3.998 0 50 KHAA Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1 222100940 UEPXBTCUIIGYCY-UHFFFAOYSA-N 502.493 3.931 0 50 KHAA in-vitro COc1c(N2CCN(C(=S)N[C@H]3C[C@H]4CC[C@H]3C4)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 251781951 MYZZWCWRCHQXRN-JXSLOMFPSA-N 528.650 3.756 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCC(C(=O)O)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 253412774 RYZJVSUMDZOCQO-ZCYQVOJMSA-N 627.760 3.720 0 50 KHAA biogenic COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3ccccc3)CC[C@@H]1OCc1cccc(c1)O2 952858582 DWGQFPPONSNMNQ-NSOVKSMOSA-N 543.620 3.927 0 50 KHAA Cc1ccccc1-c1noc(CCCC(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)Cc2cccnc2)CCCN3C(=O)CC(C)C)n1 1704342213 KQCNBISQTVRAOF-SMCANUKXSA-N 671.843 3.978 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(O)c2)C[C@@H]1C 888089814 JMRFEJGSNZPXQL-IZQAKPIMSA-N 579.993 3.544 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2cccc(OC(F)F)c2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534170 WXBMQZCFUMBEEN-RUZDIDTESA-N 583.636 3.724 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OCc2ccccc2)cc1 2876642 YOHKPKLMSDLYMS-UHFFFAOYSA-N 572.690 3.928 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 16730440 MERMAXUVMQQBRY-DDYRAIOVSA-N 509.436 3.793 0 50 KHAA COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc5c(c4)OCCO5)c(=O)n3n2)cc1 100829629 OXQCWJGNSPOWLN-XYGWBWBKSA-N 535.585 3.998 0 50 KHAA CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4OC)c(=O)n32)ccc1OC(C)=O 100840039 RAZKXFGYUQOSSX-FQKMCRJQSA-N 564.660 3.767 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(C(F)(F)F)cc3)C2)cc1 102667516 RIPQOXDAXOAYFG-QIJUGHKUSA-N 528.618 3.753 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(C(=O)c1c[nH]nc1C1CCCCC1)CCCCNC2=O 1857703391 KGWYLQHLRUTZOJ-NLPVGWCVSA-N 789.931 3.556 0 50 KHAA C[C@@H](OC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)Nc1ncnc2[nH]cnc12 1875256681 PZBVTYQXAPXUIA-CQSZACIVSA-N 529.944 3.522 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 16700295 IGIXNSPVNWBWGQ-XSZPGNIMSA-N 522.623 3.603 0 50 KHAA C[C@@H]1C[C@H](OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 35338775 YKMYRAXRCXQAPE-JRFVFWCSSA-N 507.675 3.646 0 50 KHAA COc1ccccc1N1CCN([C@H]2CCN(Cc3ccccc3)C[C@H]2CCC(=O)N2CCCN(C)CC2)CC1 211053763 FVSXBXMDLDFVMO-WDYNHAJCSA-N 533.761 3.652 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952861670 DSUFOKUYBSMJEO-WUFINQPMSA-N 574.678 3.651 0 50 KHAA CCCn1cc(C(=O)N2CCOCCOc3ccc(cc3)[C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)c(C)n1 1704322880 LOGMPSJSTZXHLX-PMERELPUSA-N 562.667 3.644 0 50 KHAA Cc1cccc(-c2ccccc2C(=O)N2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)c1 1704323018 SETDLRSGQJORDH-FKCHJGJPSA-N 779.964 3.897 0 50 KHAA CCOc1ncccc1C(=O)N1CCCOc2cccc3c2OC[C@@]2(CNC(=O)C1)CN(C(=O)Cc1ccc(Cl)cc1)C[C@@H]32 2100533334 KMWBVPWISGZUQX-OOOSNSGVSA-N 619.118 3.722 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2ccc3ccccc3n2)CCCC1=O 2356135810 UNVZSRZUBZPPTM-UMSFTDKQSA-N 583.733 3.810 0 50 KHAA Cc1cccc(-n2c(S[C@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1 1113534 QJGIJQXJZLBCGB-OAHLLOKOSA-N 535.407 3.638 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1OC 2261287 DLVHBWDVAIWJJO-FNGUVFISSA-N 513.413 3.569 0 50 KHAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14746647 DCNFDNRCUMZDGB-UHFFFAOYSA-N 508.644 3.793 0 50 KHAA COc1ccc(CCNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 247866218 AVIIALQDRNSGCN-YADHBBJMSA-N 549.668 3.833 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3csc(Cc4ccccc4)n3)C[C@H]2C(=O)N1 1704324090 XBZRQVRJZNWNPN-RXHORPEFSA-N 730.932 3.724 0 50 KHAA COCC1(C(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3ccc(c(OC)c3)CNC(=O)[C@H](C)NC(=O)[C@H](CCc3ccccc3)NC(=O)C2)CCC1 1857688850 MXBJQXJQDULJEU-UVMMSNCQSA-N 771.912 3.904 0 50 KHAA CS(=O)(=O)c1ccc(CC(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857701231 IEUUOBFFOVZWFS-XMMPIXPASA-N 512.672 3.648 0 50 KHAA CC(=O)N(CC(=O)N[C@@H](c1ccccc1)c1cccs1)S(=O)(=O)c1ccc(Br)cc1 2325851200 RNBIJSXZSMWCLZ-NRFANRHFSA-N 507.431 3.954 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)OC)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 2997262 RTFZEHHXRZCAHS-SJJVXOANSA-N 558.612 3.854 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1OC 6488489 XXUVPQQJKRATQK-YMFQVDJJSA-N 513.413 3.569 0 50 KHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 14166102 ZZVATHHSVMDKFH-UHFFFAOYSA-N 525.583 3.664 0 50 KHAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCC(=O)OCC(=O)c2ccc(Cl)cc2)cc1 19911524 QTNHSWUBHPGMIG-HAHDFKILSA-N 506.942 3.662 0 50 KHAA COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C 43203898 GWRSATNRNFYMDI-UHFFFAOYSA-N 561.609 3.553 0 50 KHAA in-man O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@H]1CO 102694786 DQQMWSQCZHFASK-SAAIGDAKSA-N 559.677 3.877 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@H]3COc4ccccc4O3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585555 JZJUNJLBWRNQGJ-XZOYJPPVSA-N 603.672 3.620 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NCCS(=O)(=O)N(C)C)C[C@H]1C)C2=O 1857526578 MXBRNJOPCKTCJJ-JTBPQFFMSA-N 631.103 3.556 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(S(=O)(=O)c1ccccc1C(F)(F)F)CCCNC2=O 1940197167 WQIYRLMDBLVQCN-IBGZPJMESA-N 583.677 3.526 0 50 KHAA Cc1cc(N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)ccc1Br 16347186 PBIYSASLBNVKFB-UHFFFAOYSA-N 514.873 3.834 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(NC(C)=O)c3)c(=O)cc1[C@H](NC(C)=O)CC2 252533190 GFEATYLGHVXVED-XMMPIXPASA-N 574.634 3.872 0 50 KHAA COCCCNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253412046 PSJMJFMUXXFZSE-UPVQGACJSA-N 587.739 3.549 0 50 KHAA biogenic C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C 257372909 ZBWAKFNKDRNXJH-XFVRMINLSA-N 548.680 3.989 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CN1CCOc3ccccc3C1)CCCNC2=O 1704317227 HQPLIDDEWBLITN-UHFFFAOYSA-N 604.679 3.880 0 50 KHAA COc1ccc2cc1OCCN(C(=O)/C=C/c1ccccc1)CCCNC(=O)[C@H]1CN(C(=O)CCc3cccnc3)C[C@H]21 1875241825 WOSDBFJASJCLGC-FSVDEPMLSA-N 582.701 3.706 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)[C@@H]1CCn3ncnc3C1)CCn1ccnc1-2 2356136970 CYXHIIOTXPIUBD-HHHXNRCGSA-N 664.771 3.527 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cc(C)cc(C)c2)cc1OC 1145392 IDWRSGXTSRXFDE-UHFFFAOYSA-N 561.682 3.550 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2915519 YDNLCCLZLLIVQI-RISWYLRJSA-N 574.611 3.774 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(S(=O)(=O)Cc4ccc(F)cc4)C3)[C@@H]2CCCC(=O)N1 1857740883 RFVHQHBUEINVNA-PTMODEPLSA-N 535.726 3.936 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3nc(C)oc3c1)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533406 NPQGKWLKDDQWCB-GDLZYMKVSA-N 602.692 3.580 0 50 KHAA COc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)OCC(=O)Nc1ccccc1OC)C2=O 150394165 PECBDCCBVCCEKH-NDEPHWFRSA-N 665.655 3.889 0 50 KHAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 1774020801 CZRLOIDJCMKJHE-ZEQRLZLVSA-N 699.193 3.819 0 50 KHAA CCOC(=O)c1sc(N2CCC(NC(=O)CC3(c4oc(C)cc(=O)c4O)CCSCC3)CC2)nc1C 1776111904 WQFZVFWLTCVURP-UHFFFAOYSA-N 535.688 3.536 0 50 KHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 100329060 VUOFIHCZMOIBFY-QHCPKHFHSA-N 570.554 3.697 0 50 KHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)cc1 245242212 JUSRNNUNIFANQZ-INUPZLAJSA-N 512.562 3.601 0 50 KHAA Cc1cc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)CCNC3=O)cc(C)n1 952856983 VAUVAZMUYFMVQA-NDEPHWFRSA-N 584.673 3.588 0 50 KHAA Cc1nn(C)c(C)c1CN1C(=O)c2cccc(N3CCC(C(=O)N(C)[C@@H](C)c4ccco4)CC3)c2C1=O 11786594 ZXSQLWYUAQKQCQ-IBGZPJMESA-N 503.603 3.862 0 50 KHAA O=C(O)c1ccccc1N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3ccccc3C(=O)O)C4=O)cc2C1=O 3142994 CFQGTALZBJJDRJ-UHFFFAOYSA-N 596.529 3.517 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1cn3ccccc3n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857702624 PFJZWVPPLOGWGY-XTBGVDMQSA-N 747.901 3.740 0 50 KHAA CC(=O)Nc1ccc(S(=O)(=O)N(CC(C)C)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 1857790501 DLTXJYDTAMDTLN-DQEYMECFSA-N 533.691 3.789 0 50 KHAA COc1cc(Cl)ccc1NC(=O)COc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)nc2O)cc1OC 1875253776 LHWMLGDSVFBAKX-SMRXSQHHSA-N 531.030 3.761 0 50 KHAA Cc1cccc(-n2cc(CN3CCN(C(=O)[C@H](C)N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)CC3=O)nn2)c1Br 2325836311 JEWYTWPZSYTZSI-AWEZNQCLSA-N 620.291 3.501 0 50 KHAA O=C(NC[C@@]1(CO)C[C@H]1c1ccc(F)cc1)C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 2325873582 MCFCCZJHCDUHOB-UQBPGWFLSA-N 518.372 3.563 0 50 KHAA CCOc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)cc1 2799176 SMCUQUKSMDGNFQ-WMZHIEFXSA-N 588.689 3.562 0 50 KHAA CCOC(=O)[C@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N2CCN(C=O)CC2)C1 20598543 KIKAQSXDLGEKBD-IBGZPJMESA-N 506.628 3.657 0 50 KHAA CCCN1CCC(N2C[C@@H](NCc3cccc(Cl)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 23361443 XYJPVJAJYLHVRR-AHWVRZQESA-N 527.109 3.835 0 50 KHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@H]5[C@@H](c5ccco5)N4[C@H]3C2=O)cc1 244774127 POJVUAKKRWYXOJ-BQXGFVACSA-N 562.582 3.934 0 50 KHAA Cn1c(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)Cc2cccnc2)CCCN3C(=O)c2ccccc2)cc2ccccc21 1704339630 UCUGOKVJOMSZRC-SMCANUKXSA-N 620.754 3.670 0 50 KHAA Cc1ccc2cc(-c3cn(Cc4ccc(C(=O)N5CCO[C@@H](C(=O)NCC6CCN(c7ncnc8[nH]ccc78)CC6)C5)cc4)nn3)ccc2n1 2325835133 FJBVZJWBOFXODA-MGBGTMOVSA-N 670.778 3.995 0 50 KHAA CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccccc1 645953 IHMXOOGYFPTLQD-UHFFFAOYSA-N 509.628 3.638 0 50 KHAA COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1 252431008 YAPLCPJIZWPFGF-OIKPOIBNSA-N 540.555 3.814 0 50 KHAA 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)OC[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 257347524 KEOITPILCOILGM-BMTVDXKNSA-N 750.967 3.521 0 50 KHAA COc1ccc([C@@H](CC(=O)NC2CC(C)(C)NC(C)(C)C2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586865 ZASBTVOORQPVKX-GOSISDBHSA-N 502.608 3.627 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc3c(c2)OCO3)C[C@H]1C 888090058 YZGJIJPIBYZGOO-XCRXPNQSSA-N 608.003 3.567 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)[C@@H]3CCOC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772818072 YKYZSIYCAHGJKN-RUZDIDTESA-N 645.709 3.711 0 50 KHAA CCN1CCN(C(=O)CCn2c(O)nc3ccccc32)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875240500 VNEAMVKPUXYRQX-XMMPIXPASA-N 673.815 3.793 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1=O 2356136141 ICKVTNGRYTZQPN-PMERELPUSA-N 601.670 3.675 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN1C(=O)CC2 2356139253 VGLWVYUVWQHVGK-RNJDCESWSA-N 547.696 3.858 0 50 KHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc3c(c2)OCO3)cc1Cl 2876013 MPQTUMYBBISGCN-UHFFFAOYSA-N 517.003 3.627 0 50 KHAA CCCN1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C(C)C)C2)CC1 19770472 QVYFYCZGJWNYIM-ZCYQVOJMSA-N 509.661 3.669 0 50 KHAA Cc1ccc(S(=O)(=O)CC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1 33943587 HGOBHXGITKMPPL-UHFFFAOYSA-N 500.594 3.748 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 59771732 RVCYJUWTMQGTFJ-UHFFFAOYSA-N 571.652 3.693 0 50 KHAA O=C(O)CC[C@@H](NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 100813742 VALXZLYABQRCIW-RRPNLBNLSA-N 590.629 3.898 0 50 KHAA Cc1cc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)cc(C)n1 1704323589 WGLRNHFZRWWHED-UKOABYEESA-N 668.839 3.628 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(Cc1cccnc1)CCNC(=O)CC2 1857726389 OOMJWNBMHJITRW-AREMUKBSSA-N 544.652 3.660 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(C(F)(F)F)nc1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100534082 SPJLZSJKZGOPGJ-VWLOTQADSA-N 650.658 3.741 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccccc5Cl)o4)[C@H]3SC2)s1 2799933 VLNDJOCMVMIVQR-LAUBAEHRSA-N 579.081 3.816 0 50 KHAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 59771883 JBXAZTKHIDBCPO-UHFFFAOYSA-N 540.085 3.908 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3cccc(C(F)(F)F)c3)C2)cc1 101912470 NSQDKJBZFXYFEQ-QIJUGHKUSA-N 528.618 3.753 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 253411540 OTOFQCBNBLRFSG-VWLOTQADSA-N 580.726 3.609 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)CCc3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616067812 BMRKBAXJZVCESR-JSOSNVBQSA-N 644.769 3.929 0 50 KHAA Cc1nnc([C@@H](NC(=O)c2cc(S(=O)(=O)NCc3cccnc3)c(Cl)cc2Cl)c2ccccc2)n1C 1875350894 DPXLRGSKIKXOJH-QFIPXVFZSA-N 545.452 3.823 0 50 KHAA COC(=O)[C@]1(Cc2cccc(Br)c2)CCN(C(=O)c2cccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)c2)C1 2325899583 MAABVLJOGCHEBW-HKBQPEDESA-N 628.483 3.888 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1nc(-c3ccc(F)cc3)[nH]c1C)CCCNC2=O 2356136659 DAJIJHXJVKGCHU-NDEPHWFRSA-N 646.724 3.601 0 50 KHAA COc1ccc(C(c2c(O)nc(O)n(-c3ccc(F)cc3)c2=O)c2c(O)nc(O)n(-c3ccc(F)cc3)c2=O)cc1CN1CCCC1 150442447 KHBKAXKETRLARA-UHFFFAOYSA-N 645.619 3.664 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1ccccc1)C2 1772706364 QCNOSIDLJYAKSW-MUUNZHRXSA-N 599.732 3.691 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1ccccc1Cn1cccn1)C2 1772713930 XJWPJXIBTVSIKF-JGCGQSQUSA-N 679.822 3.936 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)C1CCOCC1)CCCC(=O)N[C@H]2Cc1ccccc1 1772817938 UWWJALGJYMHLMP-IGKIAQTJSA-N 650.802 3.745 0 50 KHAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)cc1N1CCNC1=O 1857706763 QAQYHIFGOKKOQE-DEOSSOPVSA-N 504.631 3.763 0 50 KHAA Cc1ccc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)N1[C@H]2CC[C@@H]1CNC(=O)c1cc(F)ccc1OCCNC(=O)C2 1857712044 PMRKQBNOZGNXOJ-RBUKOAKNSA-N 610.586 3.658 0 50 KHAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CCn1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)nn1 1875352081 SNYQOJFBTMQNMF-OAQYLSRUSA-N 597.120 3.620 0 50 KHAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1 12149736 XNXWQBJXNDHKGU-HSZRJFAPSA-N 505.571 3.630 0 50 KHAA Oc1cccc2ccc(N3CCOCCOCCN(c4ccc5cccc(O)c5n4)CCOCCOCC3)nc12 33354249 ATQOMOSMFTZEHP-UHFFFAOYSA-N 548.640 3.587 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(COC)n1 888090547 HXIRFBWQLBDSHJ-DSUXHZLJSA-N 608.696 3.593 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1ccc(C(C)=O)s1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704326563 GWUHWULPQUQWBZ-BHIFYINESA-N 525.671 3.916 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]21 1875240655 WURJLTQDLIILNF-VQTJNVASSA-N 502.523 3.592 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(S(=O)(=O)c1ccc(-c3csc(C)n3)s1)CCCNC2=O 2356134966 KNURWMFPTBKERB-NDEPHWFRSA-N 687.870 3.805 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2cc(OC)c3c(c2OC)OCO3)c1O 253496595 VLVWOEWQYHXJEL-SFHVURJKSA-N 577.590 3.778 0 50 KHAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1ccccc1Cl 334158530 UHUFFIUBXHKRGJ-UHFFFAOYSA-N 505.987 3.865 0 50 KHAA Cc1noc(C)c1CCC(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@@H]2C(=O)NCC1 1875241520 SYSBRDZDSWRKHQ-IZLXSDGUSA-N 580.632 3.786 0 50 KHAA COc1ccc2cc1OCCN(S(=O)(=O)c1cc(F)ccc1F)CCCCN(C(=O)[C@H]1CCn3ncnc3C1)CCCn1ccnc1-2 2100533102 AJCKUUKFPBEXBY-DEOSSOPVSA-N 669.755 3.773 0 50 KHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(C(=O)c2ccc(Cl)cc2I)CC1 2325871688 VFKMMIRBPRBDRP-UHFFFAOYSA-N 536.761 3.616 0 50 KHAA NC(=O)c1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2 1811321 WWXFEYIDNGBCHW-UHFFFAOYSA-N 502.662 3.903 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2058250 BDYVYHJHAHLIOO-ZMUHTPIZSA-N 563.857 3.928 0 50 KHAA O=C(Nc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 13746534 IXBBOJDIEYFDJR-UHFFFAOYSA-N 509.245 3.812 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C(N)=O)CC2)c2ccc(Oc3ccccc3)cc2)cc1 16426248 PFSOPIVAMCDJAK-UHFFFAOYSA-N 507.612 3.707 0 50 KHAA CCOC(=O)[C@@H](C)Oc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc1OC 59608098 DCQXFZAURBOJFY-JLCFBVMHSA-N 590.427 3.841 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COc2cc(Br)c([C@@H]3NC(=S)NC(C)=C3C(=O)OC)cc2OC)cc1 59608421 YBOPOCDDMGQIAO-QFIPXVFZSA-N 592.468 3.618 0 50 KHAA COc1nc2c(cc1C(=O)N1CCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C(C)C)NC(=O)C1)CCC2 1857708566 ALRMNDZNUJBWCQ-PMERELPUSA-N 637.741 3.616 0 50 KHAA CCN1CCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875239969 BPNAUPVLAVOACU-HSZRJFAPSA-N 656.788 3.746 0 50 KHAA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H]2C)O[C@H](C)[C@@H]1OC(C)=O 255985946 LQCLVBQBTUVCEQ-GLPNDDDVSA-N 813.979 3.621 0 50 KHAA biogenic O=C1CCCNC(=O)c2cncc(c2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCCc3nc(-c4ccco4)no3)C[C@@H]2N1 952856741 DNRCEKVUXANIMX-UIOOFZCWSA-N 614.659 3.666 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(c3ccc(CS(C)(=O)=O)cn3)C[C@H]1NC(=O)CC2 1616094471 NKFQQOVZEIBEBC-RPBOFIJWSA-N 551.665 3.654 0 50 KHAA COc1ccc(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)cc1Oc1cccc(OC)c1CN 1875241978 ZCRWDAFHPXQBNJ-XMMPIXPASA-N 588.705 3.987 0 50 KHAA O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc(C(=O)O)c1 13897082 ZQDZSQFNSZNCRN-UHFFFAOYSA-N 509.268 3.898 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)Cc3noc4ccccc34)CC[C@H]1OCc1cccc(c1)O2 952864373 GZRJXUBAFWXNEB-MFMCTBQISA-N 598.656 3.949 0 50 KHAA CC(C)CC(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)C1 1704324103 XNZRCWMZAZTDMB-SANMLTNESA-N 581.117 3.636 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(NC(C)=O)cc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1857698946 BHLHYMAHRJTQIS-UUWRZZSWSA-N 671.191 3.747 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1ccc(-c3cnco3)cc1)CCCNC2=O 2100533442 PITIEONHKYEQDK-QHCPKHFHSA-N 546.672 3.614 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2917407 CMCADASIKMXSDU-JAORQVBISA-N 513.413 3.575 0 50 KHAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cccc(S(=O)(=O)N5CCOCC5)c4)c3n2)cc1 8454530 IDHZDMPJDRPXFF-UHFFFAOYSA-N 527.553 3.916 0 50 KHAA O=C(CN1C(=O)/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 33355365 RLHWIZSKTAZBBY-QURGRASLSA-N 520.492 3.831 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 150468072 CERBXARKRWKKSV-BYHQVZLYSA-N 732.334 3.730 0 50 KHAA COc1cc(NC(=O)C[C@@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253470998 JNGCQZSYWVBFCA-HNNXBMFYSA-N 543.525 3.586 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc3nccnc3c2)CCNC(=O)COc2ccc(cc2OC)C1 1775976903 BPZCHGFCXOVVOD-PGUFJCEWSA-N 647.773 3.714 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc3ncccc3c2)CCNC(=O)COc2cc(ccc2OC)C1 1857703506 SMJXXOLHUYNUFG-DHUJRADRSA-N 630.742 3.683 0 50 KHAA CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CCCS(=O)(=O)O)c2cc(S(=O)(=O)C(F)(F)F)ccc21 3186903 PALLIELNECLRCJ-UHFFFAOYSA-O 560.596 3.544 0 50 KHAA COc1ccc([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772492893 PBNSFPCRPHYQPU-KDYSTLNUSA-N 647.725 3.824 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)N[C@@H](C)C(N)=O)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443512 XJYNWFATYCJLGJ-SPEDKVCISA-N 580.634 3.820 0 50 KHAA COCC(C)(C)C(=O)N1CCCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)C1 1857704369 OZCNINNEWIIYPZ-UCGGBYDDSA-N 759.901 3.759 0 50 KHAA C[C@@](CO)(c1ccc(Br)cc1)N1CCN(c2ncnc3sc(C(F)(F)F)nc23)CC1 1875312360 LWZRUKSPVRXTAP-GOSISDBHSA-N 502.360 3.897 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCc4c(C)noc4C)C3)CN1C(=O)CC2 2356139108 AIBPLBYNKLAENJ-YIOBJHAYSA-N 594.753 3.782 0 50 KHAA COc1ccc2cc([C@@H]3C4=C(O)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@H](C)CC4=Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1 888089660 VNORDVIDXNEKET-RBGNCSDOSA-N 675.094 3.699 0 50 KHAA COc1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@H]3C2)c(OC)n1 952868177 CLNXHUKXOXQGIU-BJKOFHAPSA-N 547.608 3.762 0 50 KHAA CC(=O)c1ccc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)s1 1704321787 FTPSEASHJAKIBN-NRSKXHDUSA-N 687.863 3.880 0 50 KHAA COc1ccc(-c2cc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)no2)cc1OC 1775975560 DBNKMPYGTONKRY-AWEZNQCLSA-N 525.377 3.544 0 50 KHAA COCC[C@@]1(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1875240498 VLEYGLAPGQFRNT-XIFFEERXSA-N 625.166 3.867 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(c(OC)c1)O[C@H]1CN(C(=O)c3cc4ccccc4s3)C[C@@H]1NC2=O 2356161532 ZBTFPXVCOZLWIB-LVXARBLLSA-N 587.654 3.629 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14731673 ZAWYGADIHLPIPD-YIKNKFAXSA-N 502.703 3.895 0 50 KHAA CCC(CC)C(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N1CCN(C(C)=O)CC1)C[C@H]1CCCO1 20992693 RJNTUWUMDHHOOF-HSZRJFAPSA-N 526.678 3.864 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 71788129 OFIBQNGDYNGUEZ-OBXRUURASA-N 594.734 3.991 0 50 KHAA COc1ccc(-c2nn3ccn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c3c2CO)cc1 263615252 BKAABPJUEYVZIV-UHFFFAOYSA-N 506.868 3.975 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)Cc3n[nH]c4c3CCCCC4)cc(c1)-n1ccnc1-2 1857724083 LHXNWNLXZLHZRJ-UHFFFAOYSA-N 540.624 3.821 0 50 KHAA COc1ccc(Cl)cc1S(=O)(=O)N1CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C)NC(=O)C1 2356134659 WTPIFASQHXOJQO-NRFANRHFSA-N 653.161 3.688 0 50 KHAA O=C(NCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1)c1ccccc1F 59771318 VIRIQCGTUXMMEW-UHFFFAOYSA-N 530.629 3.777 0 50 KHAA C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 109872132 KANQYWOJTSLYKC-DLBLZJNESA-N 536.675 3.963 0 50 KHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2ccnc(OCC(F)(F)F)c2)CC1 225500865 HBJBJFGIJKDLGS-DEOSSOPVSA-N 512.532 3.838 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1csc(CN(C)C)n1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857699531 RSRKCZDWEBWZKP-UCGGBYDDSA-N 813.978 3.919 0 50 KHAA COCC[C@@]1(C(=O)NCc2ccc(-c3ccccc3)cc2)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1875242274 QMXPRQMEHOEPIY-DHUJRADRSA-N 600.760 3.620 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2ccc3ccccc3n2)CCCC1=O 2356135811 UNVZSRZUBZPPTM-UUWRZZSWSA-N 583.733 3.810 0 50 KHAA COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccc(I)cc4)n3N)oc12 1078470 LCEHMSHPFCPSPY-UHFFFAOYSA-N 521.340 3.749 0 50 KHAA Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccccc5Br)CC4)nc3s2)c1 38140272 RHJWNKFSPIGTBI-UHFFFAOYSA-N 524.444 3.847 0 50 KHAA O=C1c2cccc(N3CCN(Cc4c[nH]nc4-c4ccc(Cl)cc4)CC3)c2C(=O)N1C[C@H]1CCCO1 67447191 CGTBZMQLPFVBMX-OAQYLSRUSA-N 506.006 3.827 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccccc1Cl 101129448 MWGMOGQWJSIOBB-ZNQKWNQWSA-N 561.841 3.749 0 50 KHAA CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1OC(C)=O 257347127 UYQMTWMXBKEHJQ-NDYDPNQZSA-N 576.727 3.681 0 50 KHAA CC[C@@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 409414614 NIKKHWLRKHCEOZ-FRZAZDIKSA-N 657.724 3.858 0 50 KHAA COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3c(-c4ccccc4)noc3C)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 952864162 LXIQJXZWULBYAM-CLLHQPRTSA-N 778.907 3.500 0 50 KHAA O=C1c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1O 2981400 IETJLYZTOUXSCA-UHFFFAOYSA-N 540.509 3.532 0 50 KHAA CCOC(=O)C[C@H]1C(=O)[C@H](CC(=O)OCC)[C@H]2N[C@H]1c1ccccc1OCCOCCOc1ccccc12 245254601 ATUVYQJPDSLKFI-BIQRORRISA-N 525.598 3.568 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C 299754565 RJACXSRFJLSJEZ-FBIJMWMQSA-N 717.993 3.530 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1cscn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857699237 IWZBEEUAEGIGRD-MFPZELHZSA-N 714.893 3.548 0 50 KHAA Cc1cc(C(F)(F)F)n2nc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@]4(CCCc5ccccc54)C(=O)NCC3)cc2n1 2356134817 DELIPAPAPAQRSC-YTTGMZPUSA-N 655.722 3.631 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 3001851 DSXDPPBBBMWODW-CBYYHRJHSA-N 506.624 3.939 0 50 KHAA COc1ccccc1C(=O)N(Cc1ccncc1)Cc1cc(OC)c(OCCN2CCOCC2)c(OC)c1 20600532 DQVLKTPEEKTYSG-UHFFFAOYSA-N 521.614 3.661 0 50 KHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 101129403 BWNYMIWJAVTGHJ-GVMLUORFSA-N 550.633 3.521 0 50 KHAA COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415485 LQWABSVEWLSZLI-CBZJRKILSA-N 507.495 3.753 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc3cccc4c3n(c2=O)CC4)C[C@H]1C 888089824 KHOYRUSPKQFPAF-ZYOQBKFVSA-N 657.079 3.710 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(Cc1ccncc1)CCCCNC2=O 1857697413 UNPRDMASWBQIEN-WJOKGBTCSA-N 603.720 3.674 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)Cc2csc(C)n2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703535 UPINSBGVAGFCAL-VWLOTQADSA-N 639.750 3.888 0 50 KHAA COCC[C@@]1(C(=O)N[C@H]2CC[C@H](O)CC2)CNC(=O)CCCN(C(=O)CCCc2nc(-c3cccc(C)c3)no2)CCCNC(=O)COc2ccc(cc2)C1 1940196110 LKHLMUOXUVWRGE-QFAQQSHFSA-N 760.933 3.677 0 50 KHAA NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Br)cc2)cc1 2698970 HVMWBHJPWPSMFJ-UHFFFAOYSA-N 509.389 3.922 0 50 KHAA COc1cc(OC)cc(C(=O)NC[C@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)c1 22853563 BMMPSGOZTLBQGO-QFIPXVFZSA-N 504.631 3.614 0 50 KHAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 59626877 YRZQOTPKOXLVCU-UHFFFAOYSA-N 549.045 3.929 0 50 KHAA CC(C)(C)OC(=O)NCCNC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 97972147 PFVAFJSUWCTINJ-HXOBKFHXSA-N 539.585 3.714 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 226930494 BMCKFOUFCLGLHJ-SUWCGCSTSA-N 520.305 3.899 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1ccccc1C(F)(F)F)CCCNC(=O)[C@@H](C)NC2=O 1704319424 WDDXDWLOWSKCSU-HXUWFJFHSA-N 558.605 3.715 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccc(CN3CCCCC3)cc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]2C(C)C 2084382001 QAKCDKDQOIKKKZ-FHPVIJFVSA-N 684.886 3.556 0 50 KHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C 2886552 MTKFKCITVZRSJF-HXUWFJFHSA-N 507.678 3.661 0 50 KHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c23)CO1 20065444 FWNVDCHKLNFQAW-UHFFFAOYSA-N 525.656 3.929 0 50 KHAA CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O 58987054 NLDCBXFOTOHRGE-ZGOFBEGVSA-N 541.629 3.987 0 50 KHAA COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253470939 IPXCBOITZSPTCD-IBGZPJMESA-N 533.533 3.831 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 263586487 UXXYIVHHJPQTHR-XXOLEGEISA-N 727.925 3.955 0 50 KHAA biogenic O=C(COC(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2Br)c1)Nc1ccccc1Br 334158905 WEZRGUJTIFPKAS-UHFFFAOYSA-N 563.202 3.808 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 888089031 DLKJOZNHJHLRFM-IVHDNYLOSA-N 624.046 3.856 0 50 KHAA CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCc2ccc(-c3cccs3)o2)CCN(C)C(=O)[C@@H](C)NC1=O 1704321740 XXOFGLWREPWOCU-IYBRVODDSA-N 789.981 3.562 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(Cc2ccc(Cn3cccn3)cc2)CCCNC1=O 1704322336 MBMCZUCDJDSZRE-HKBQPEDESA-N 630.819 3.674 0 50 KHAA Cc1[nH]nc2c1CC[C@H](NC(=O)CC1(CN3CCC[C@@H]3Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)CC1)C2 2325830915 UPVYDBXMQPYEAL-DLBZAZTESA-N 603.516 3.908 0 50 KHAA O=C(N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 4552310 AIJAKDWIPKLHEV-KAYWLYCHSA-N 526.593 3.718 0 50 KHAA COc1ccc([C@@H](CC(=O)Nc2ccc3oc(=O)ccc3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415579 QTODVYRXSBZQEC-GOSISDBHSA-N 507.495 3.947 0 50 KHAA biogenic COc1ccc2cc1OCCCN(C(=O)c1cccc3ncccc13)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775978488 OOTSYSRYZDIPJQ-LJAQVGFWSA-N 585.661 3.889 0 50 KHAA O=C(N[C@@H]1CCCN(CC(F)(F)F)C1=O)c1ccc(N2CC[C@@H]3[C@@H](CCCN3Cc3ccccc3)C2)nc1 1875325656 RWGZVASGIMRTHN-RBZQAINGSA-N 529.607 3.856 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)Cc2ccccc2Cl)CC1=O 2356137536 PAPXEGBCSVRAMN-JGCGQSQUSA-N 581.157 3.844 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2889938 ORHPWXCSLTYLFJ-ZEKHAJRLSA-N 542.613 3.658 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1 8830526 SLXVLZIMHNVOJC-UHFFFAOYSA-N 541.601 3.531 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(Cc1cccc(O)c1)CCCCNC2=O 1857701337 PDERNHBKBPJPFL-JGCGQSQUSA-N 618.731 3.985 0 50 KHAA CCCc1cc(C(=O)N2CCCNC(=O)c3ccc(OC)c(c3)Oc3ccc(cc3F)CNC(=O)[C@H](CC)NC(=O)CCC2)n[nH]1 1857706568 LKFOZDKYYJASBU-VWLOTQADSA-N 636.725 3.869 0 50 KHAA COc1ccccc1N1CC=CC[C@]2(CCCNC2)C(=O)N2CC3(CCC[C@H]3NC(=O)c3cc(ccc3Cl)S1(=O)=O)C2 2325894027 LBECUQVSBQKXKS-POURPWNDSA-N 613.180 3.985 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3ccc4c(c3)OCO4)C[C@H]1NC(=O)CN(C)C2=O 1616107980 CSULTMXZPYARRW-SXOMAYOGSA-N 585.657 3.837 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC(=O)N1CC2 1704323231 CXKWWEURMYNXNW-YTTGMZPUSA-N 614.699 3.567 0 50 KHAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1108700 VZMCOWAOUATIPC-OAQYLSRUSA-N 501.495 3.568 0 50 KHAA Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)Nn3c(C)nc4sc(C)c(C)c4c3=O)cc2n1 2782565 VHGWNEWFUZUJRW-UHFFFAOYSA-N 516.509 3.538 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(C)cc2)cc1OC 59603470 LVGCNIIRWGKJPS-UHFFFAOYSA-N 573.693 3.631 0 50 KHAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 59620593 HRJKQAAIBGSTEE-UHFFFAOYSA-N 544.029 3.593 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C/C=C/c3ccccc3OC)C2)nn1 102705106 QZUGQIJDEVNGDK-BASMTRSQSA-N 543.546 3.737 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21 252428215 UUCPNUROIKNHRV-SOWCFKJTSA-N 526.589 3.744 0 50 KHAA Cc1nn(CC(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c(=O)c2ccccc12 1857697259 MIRISFUINPCPPO-XMMPIXPASA-N 516.642 3.720 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(CCN)cc2)CCCNC(=O)c2csc1n2 2084380430 BLDSWCYSZKKQBI-IRPSRAIASA-N 673.865 3.904 0 50 KHAA CCc1nocc1[C@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C(C)(F)F)cc1)C(=O)CCc1nc(O)n[nH]1 2325823002 BBJGUGKUIPLATK-IVZQSRNASA-N 518.565 3.790 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)CCCc3c[nH]c4ccccc34)C[C@@H]1NC2=O 2356161365 RSEMICNCSZTWPP-FIBWVYCGSA-N 582.657 3.596 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2916756 OUAYUKONMJMGCJ-LWUPDDLQSA-N 544.585 3.765 0 50 KHAA CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1OC(C)=O 257347128 UYQMTWMXBKEHJQ-UPXIMYLLSA-N 576.727 3.681 0 50 KHAA CCc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CC(=O)N(CC)CC(=O)N[C@H]3C2)o1 952862315 NYJAMMNWJYNSTH-UIOOFZCWSA-N 560.651 3.658 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(Cc1scnc1C)CCNC2=O 1875242088 MZBPFCVOLKGPHX-MUUNZHRXSA-N 603.749 3.857 0 50 KHAA CCc1cc(C(=O)N(CCN2CC=C(C)CC2)[C@H](C(=O)Nc2ccc(F)cc2)C2CC(OC)C2)ncn1 2325823415 RNTBJVTXJREBOZ-WISNAQHKSA-N 509.626 3.705 0 50 KHAA COc1ccc2[nH]c(C(=O)N3CCCCNC(=O)[C@]4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)cc2c1 2356138095 DYFXFSDFURPTNH-UUWRZZSWSA-N 601.748 3.751 0 50 KHAA O=C(Nc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1)c1ccccc1 706289 FUOUCWIIIBMJNH-UHFFFAOYSA-N 544.427 3.975 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC 2949091 IEJIJGHYYKEITJ-FGSNJIQSSA-N 542.613 3.658 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CN2CCOc3ccccc3C2)CCCNC(=O)c2csc1n2 1772818182 ONVWBWAHLLTQDV-IEWVHIKDSA-N 715.902 3.983 0 50 KHAA CCn1ccc(CN(C(=O)CCCC(C)C)[C@H](C(=O)NCCSC)c2c(Cl)nc(N(C)C)n2C)n1 2325839313 PFMQYHNLDICRIM-NRFANRHFSA-N 526.151 3.731 0 50 KHAA CCc1cc(O)nc(-c2cccc(N(C(=O)c3coc(-c4cccnc4)n3)[C@H](C(=O)NC)c3cc(C(=O)OC)n(C)c3)c2)n1 2325851218 SFCGHPBRWGXYHF-SANMLTNESA-N 595.616 3.721 0 50 KHAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCC(=O)Nc3ccc(C(N)=O)cc3)ccc2c1 1857526226 BPKUYOBGFHKRAU-UHFFFAOYSA-N 539.544 3.920 0 50 KHAA O=C1CC[C@@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)/C=C/c5cccc(-c6ccc(Cl)cc6)c5)CC4)cc3C2=O)C(=O)N1 2325899714 SIJGTNDIIYEHLG-YGYWSTGPSA-N 601.034 3.909 0 50 KHAA COc1cccc(OC)c1C(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 11790740 ISMNZVRWZYWVEA-UHFFFAOYSA-N 503.530 3.602 0 50 KHAA COc1cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl 16425098 XPNSNHCYVPHYAJ-FQEVSTJZSA-N 507.996 3.815 0 50 KHAA COc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)c(OC)c1OC 102439656 BSMLAFDMYUBNAW-UHFFFAOYSA-N 533.556 3.610 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1 102682757 DGXVNMOXVNTOBH-VPUSJEBWSA-N 584.643 3.722 0 50 KHAA CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12 226871013 GCOAZBKRJLGGAY-SDHOMARFSA-N 548.592 3.870 0 50 KHAA COC(=O)C1CCN(C(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1 253396749 BGAGNTZTRNZLCC-AHWVRZQESA-N 641.787 3.808 0 50 KHAA biogenic COC(=O)[C@H](C)NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253406379 IWLZRCDCFDTZSK-MBSDFSHPSA-N 583.682 3.513 0 50 KHAA biogenic CC(=O)c1cc(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)n[nH]1 1772816831 CWHQPONYADNBDI-HOFKKMOUSA-N 674.784 3.558 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2Cc1nc(-c2ccc(F)cc2)cs1 1857740660 SRCUMQOQHMICRM-VQTJNVASSA-N 512.582 3.750 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc(C3CC3)nn1C)CCCNC(=O)[C@H]1CN(C(=O)CCCCc3cccnc3)C[C@H]21 1875240757 HYXABGPCBYVALJ-IZLXSDGUSA-N 628.774 3.697 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3nc4ccc(F)cc4[nH]3)CCN(C(=O)OC(C)(C)C)CC2)o1 2049513362 GMTZBFHTQPKHTO-UHFFFAOYSA-N 514.554 3.644 0 50 KHAA O=C(O)[C@H](Cc1cc(Br)cc(Br)c1)NC(=O)[C@H]1COc2c(F)cc(F)cc2C1 2325877127 JXPVPVISWARQJC-BZNIZROVSA-N 519.136 3.853 0 50 KHAA CC(=O)O[C@@H]1C2=C(O)[C@H]3[C@H](OC(C)=O)[C@H]4[C@H]5[C@H](OC(C)=O)[C@@H](C(O)=C6[C@H](OC(C)=O)c7cc(C)cc(O)c7C(=O)[C@]653)[C@]24C(=O)c2c(O)cc(C)cc21 2332925093 CZOHKEPYIVXWKN-KLURDPBZSA-N 714.676 3.995 0 50 KHAA CCn1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)n1 13959696 FUBNQLDDXDNITQ-QFVBLGFASA-N 504.015 3.744 0 50 KHAA CC1(C)C[C@H](C(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)CCO1 20256324 XKJVRGSRZVISOS-AREMUKBSSA-N 506.691 3.974 0 50 KHAA c1ccc([Si](c2ccccc2)(c2ccccc2)N2CCN([Si](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1 169817351 PVCFHMJOPXBQJL-UHFFFAOYSA-N 602.930 3.938 0 50 KHAA [N-]=[N+]=N[C@]1(COC(=O)c2ccccc2)O[C@@H](n2ccc(-n3cncn3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 214485451 OAAMAKLQLWLYQF-ZQPSKXNCSA-N 648.592 3.668 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(F)cc1OC)CC(=O)N[C@H]1CN(C(=O)/C=C/c3ccccc3)C[C@H]21 1875240117 ISGHRSMOWTUIRH-XLTTYLTJSA-N 587.648 3.892 0 50 KHAA O=C(Nc1ccc(-c2nnc(-c3cccc(OCC(F)(F)F)n3)[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328469 UBMBOAXFMRZRCP-UHFFFAOYSA-N 586.596 3.958 0 50 KHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCN(c6ccc(F)cc6)CC5)C4)c3C2=O)CCO1 102710941 SDFDJLRDHZMDAR-URXFXBBRSA-N 548.659 3.945 0 50 KHAA Nc1ccc(C(=O)N2CCN([C@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)cc1OC(F)(F)F 225500378 WETVVWQSJOFLFL-DEOSSOPVSA-N 512.532 3.983 0 50 KHAA CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(CC(C)C)CCNC(=O)c2csc1n2 1772705987 UOCIKAYKHKRIGE-VXKWHMMOSA-N 566.728 3.750 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)Cc1c(F)cccc1Cl 2100533848 ICYCPCUUWCWKRO-LEWJYISDSA-N 560.066 3.600 0 50 KHAA Cc1ccc2cc(-c3cn(Cc4ccc(C(=O)N5CCO[C@H](C(=O)NCC6CCN(c7ncnc8[nH]ccc78)CC6)C5)cc4)nn3)ccc2n1 2325835134 FJBVZJWBOFXODA-XIFFEERXSA-N 670.778 3.995 0 50 KHAA CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 40448718 GCZABPLTDYVJMP-MUCKBHKGSA-N 504.491 3.583 0 50 KHAA in-vitro CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1 40450921 MFZDQAICCWFZKB-UHFFFAOYSA-N 519.417 3.753 0 50 KHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1 101019197 YYQUCAQZBCFRDJ-WUFINQPMSA-N 538.604 3.656 0 50 KHAA COc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 225517044 JULFTMOYLZJICT-HSZRJFAPSA-N 503.577 3.746 0 50 KHAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21 248188925 JMXMFWMSRKNQRT-LDXMAONSSA-N 525.605 3.769 0 50 KHAA COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]5C(=O)COC(C)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 257350037 UGJSVPCWYNRIBK-GDEWMJHMSA-N 692.799 3.856 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)CN(C(=O)c3ccc(-c4ccc(C)o4)cc3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1 1704321858 BPDZDIJHSRVXHW-DZVDWBIPSA-N 687.838 3.623 0 50 KHAA Cc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cc1N1CCNC1=O 1857706764 QAQYHIFGOKKOQE-XMMPIXPASA-N 504.631 3.763 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3ccc(F)cc3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386991 IORDDIGCVGVWNM-UHFFFAOYSA-N 519.602 3.684 0 50 KHAA COc1ccc2[nH]nc(CN3CCCOc4cc(ccc4OC)-c4nccn4CCNC(=O)[C@H](Cc4ccccc4)NC(=O)C3)c2c1 2100533855 IGVMAGWMZPBRSV-LJAQVGFWSA-N 637.741 3.572 0 50 KHAA CC(C)c1cc(I)ccc1NC(=O)CSc1nnc([C@H](CO)NC(=O)c2ccccc2)n1C 1057540 SNCLQMAPOHGSSF-IBGZPJMESA-N 579.464 3.737 0 50 KHAA COc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)c(NC(=O)COc3ccc(OC)cc3)c2)cc1 16217215 OEZSJFMJRMCFDE-UHFFFAOYSA-N 521.570 3.575 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccccc1Cl 101129450 MWGMOGQWJSIOBB-MRCZTLKWSA-N 561.841 3.749 0 50 KHAA COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2cccc(OCC(N)=O)c2)cc1OC 263585451 IUQOJESNSFQLHI-IBGZPJMESA-N 501.491 3.782 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C)no3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952864828 PRBKUGOWKPTRJT-SVBPBHIXSA-N 576.650 3.954 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCc3c(C)noc3C)CC[C@@H]1OCc1cccc(c1)O2 1615702976 FFKJYKXFIWNGIO-WDYNHAJCSA-N 590.677 3.803 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 59603369 UFJFYNMJADOUHK-UHFFFAOYSA-N 532.018 3.559 0 50 KHAA CC1(C)O[C@@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H]2O1 100967165 XVGDBKLBNXKLMP-WHENYANWSA-N 526.589 3.963 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150401196 IGAJVHTWPFMWPC-SUUDBTLLSA-N 644.105 3.913 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Br)c1 226930467 YYWTXARKPVSGJI-SUWCGCSTSA-N 531.204 3.643 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)nc4sccn34)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952857742 NDYXRSGKDZKLDB-LSYYVWMOSA-N 629.739 3.968 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc(OC(F)F)cc2)CC1=O 2356139611 UNGRVYXFALWDFU-YTTGMZPUSA-N 598.691 3.863 0 50 KHAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16345419 UZSKXZJPFGLFMA-UHFFFAOYSA-N 506.024 3.676 0 50 KHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)c(Br)cc1OCC(=O)O 16362924 NQTFUXVPNFFVMH-FQEVSTJZSA-N 520.405 3.661 0 50 KHAA CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](CCCCC(=O)O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 64858091 OAAJIKJWVLPDPR-UJSMEXTDSA-N 609.786 3.806 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@@H]1c1cccs1 150366615 ZODNFQXRQNNTTK-NQUDRAQSSA-N 678.311 3.775 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3cc(O)nc(C)n3)C[C@H]1NC(=O)CC2 1616115415 YOFXDTFZRKEFSW-RPWUZVMVSA-N 504.587 3.514 0 50 KHAA Cc1ccn2c(F)c(C(=O)N3CCCNC(=O)[C@H](Cc4ccccc4)NC(=O)c4ccc(c(Cl)c4)OCCCn4cc(nn4)C3)nc2c1 1704322058 FYZLBHJWBCSGOI-MHZLTWQESA-N 673.149 3.999 0 50 KHAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N[C@H](CCSC)C(=O)O 2276854 VLJZVRJZYNPUBU-CLEQQJOVSA-N 507.406 3.551 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CCc3ccc(O)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952855837 GPDJOJDOEXNEAS-KYJUHHDHSA-N 571.674 3.824 0 50 KHAA CC(C)C[C@H]1NC(=O)CCCN(C(=O)[C@@H](C)N)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 2084381588 XXEQREOBDWDUPP-MZYLBHOOSA-N 639.848 3.606 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc3ccccc3cn1)CC(=O)N[C@H]1CN(C(=O)Cc3csc(C)n3)C[C@H]21 2100533009 UKKHAFPBYWIZKA-VPUSJEBWSA-N 599.713 3.587 0 50 KHAA CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C 87528960 OWUREPXBPJFMOK-CIRFPNLUSA-N 667.885 3.933 0 50 KHAA biogenic,in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)N3CCN(Cc4nc(O)c5ccccc5n4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 888090283 PTUNZIVNXRTTKH-LYZGTLIUSA-N 682.778 3.657 0 50 KHAA CO[C@H]1C[C@H]2CN(C(=O)c3cc(O)nc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc34)Cc3cccnc3N2C1 1875351217 ONOIIDSWSQNVDL-SFTDATJTSA-N 563.611 3.525 0 50 KHAA COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NC5CCN(Cc6cn(-c7nc(N8CCCCC8)nc(N8CCOCC8)n7)nn6)CC5)(C4)C2)C3)cc1 2325836364 KJAIFSHUJHEBAU-KKMTYQBBSA-N 696.901 3.907 0 50 KHAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12 85574316 UVFAEQZFLBGVRM-HJWYSDFNSA-N 763.889 3.540 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)N(Cc3cccc(OCc4ccccc4)c3)C2)nn1 102597834 AYSNSNMUVVJUPU-MVSFAKPFSA-N 598.679 3.947 0 50 KHAA CCc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2c[nH]c3ccccc23)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]21 252014380 UUTVXPBLASTPMZ-NIJAFAIASA-N 548.599 3.669 0 50 KHAA COc1ccc(N2C(=O)NC(=O)[C@](Cc3ccc(C(C)C)cc3)(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)cc1 253387806 SNOHKUOVOVOBSB-WLMIVILTSA-N 568.674 3.912 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)c(O)c2)c1O 253496436 AHGYTIJLXIIXCD-GOSISDBHSA-N 540.569 3.629 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CNC(C)=O)CCCCN(C(=O)[C@H]1CCc3ccccc31)CCCn1ccnc1-2 1940195620 SCUJXYFGBHIZRO-NDEPHWFRSA-N 587.721 3.645 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc4ncc(Br)n4c3)no2)CC1 2325849794 AQKDCIDOESYYLC-UHFFFAOYSA-N 546.403 3.502 0 50 KHAA COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1I 2855559 HXWFARUCESDANK-UHFFFAOYSA-N 547.440 3.503 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCCn1cnc3ccccc3c1=O)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772713106 DCQYYQYFUMJQBD-NDEPHWFRSA-N 653.736 3.856 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@@H](OCc4ccccn4)C3)cc(c1)-n1ccnc1-2 1857725274 ZKPQKSMFTJXLFF-AREMUKBSSA-N 553.619 3.773 0 50 KHAA CCOC(=O)[C@H](NC(=O)c1cccc(-n2cc([C@@H](C)NC)nn2)c1)c1ccc(Br)c(Cl)c1 2325842765 HUWOJEFMYQFHBU-ZUOKHONESA-N 520.815 3.998 0 50 KHAA O=C(CCn1nc(C(F)(F)F)c(Br)c1C1CC1)Nc1ccc(N2CCOCC2)c2nonc12 2781519 UTJHQXJQILQHQL-UHFFFAOYSA-N 529.317 3.943 0 50 KHAA COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1I 2843802 OETPOACJWKXUJU-UHFFFAOYSA-N 597.460 3.634 0 50 KHAA O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 8430095 YUEJRHULJRSEHG-UHFFFAOYSA-N 532.748 3.893 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1 16447668 LFDWCDMIFHTGLQ-UHFFFAOYSA-N 507.612 3.906 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 150398596 NCAGBNWWHHSGAS-AJASBIQKSA-N 641.677 3.788 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nnc4ccccn34)c(=O)cc1[C@@H](NC(C)=O)CC2 150653009 NGNJDHFKWCNQAJ-ZCYQVOJMSA-N 646.770 3.756 0 50 KHAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2ccc(OCc3nccn3C)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587806 LMOGZOQJMRCTPT-VWLOTQADSA-N 544.608 3.683 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCc3nc4ccccc4o3)cc(c1)-n1ccnc1-2 1857726086 WAGCVDXVVZXWPV-UHFFFAOYSA-N 523.549 3.670 0 50 KHAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 2851074 DPYHLAJVNPRTCZ-UHFFFAOYSA-N 534.949 3.871 0 50 KHAA CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Br)cc3)n2C)c1 59620928 ACGLWIBHGGEXLT-UHFFFAOYSA-N 560.474 3.846 0 50 KHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)[C@H](O)COc1c(F)c(F)cc(F)c1F 214479740 ACTKTORWOBQIBN-ZOCIIQOWSA-N 558.525 3.514 0 50 KHAA OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O 257347860 WXWNXVODAVEHEI-QNAKWPFFSA-N 702.797 3.501 0 50 KHAA CC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCCCNC(=O)c1nc3ccccc3s1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1775969175 KJOGLSOOKPMAEL-IOHLZXCOSA-N 610.740 3.517 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3ccncc3)C[C@H]1C(=O)NCc1nc-2oc1C 2356135340 ZQPLMOOVOXXWLD-UPVQGACJSA-N 597.628 3.513 0 50 KHAA COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 59620395 SRZUSBBAQRJKDN-UHFFFAOYSA-N 524.020 3.933 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3nnc4ccccn34)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253403792 HLDFGQIWFSRZBT-JHOBJCJYSA-N 614.703 3.659 0 50 KHAA biogenic COC(=O)C[C@H](c1cc2ccc(OC)cc2nc1O)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586556 VRVWHNLLTQBRMQ-JOCHJYFZSA-N 576.602 3.878 0 50 KHAA biogenic CC(=O)O[C@H]1C[C@](C)(OC(C)=O)C[C@@H]2[C@@]1(OC(C)=O)C[C@@]1(C)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)[C@H](OC(C)=O)[C@@]21C 1772820118 IKVFCMXVZDVCLH-BHCCAKPVSA-N 700.778 3.858 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCCO)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443285 DJTLQDTWGPIRNA-AVRDEDQJSA-N 553.608 3.939 0 50 KHAA Cc1ccc(C(=O)NCc2ccccc2CN2CCN(c3ccccc3)CC2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325836618 QNNJRPXWVJANMY-UHFFFAOYSA-N 613.730 3.598 0 50 KHAA O=C(Nc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(-c3nn[nH]n3)c(Cl)c2)C1)c1cccs1 2325843513 HKLFUBYGYPMRTA-ZDUSSCGKSA-N 507.963 3.826 0 50 KHAA COc1ccc(OC)c(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1128467 ZCCQWVGTDGAZTA-UHFFFAOYSA-N 535.018 3.886 0 50 KHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1)c1ccccc1 12383909 FTHNTFDEEUYCSE-INIZCTEOSA-N 502.976 3.803 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2cccc3cc[nH]c23)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356139993 PEUWPNXIFYZTFS-QFIPXVFZSA-N 591.672 3.959 0 50 KHAA CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C2CC2)N(CC)C(=O)N[C@H]1c1ccccc1 2732297 OSNBYEZZTPBPLY-NRFANRHFSA-N 507.620 3.709 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cc(C)n(C)n3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252537008 KDFKQSBLMUFWCX-DFHRPNOPSA-N 577.682 3.980 0 50 KHAA O=C1c2cc(F)ccc2OCCCn2cc(nn2)COc2cccc(c2)CN2[C@H]3CC[C@@H]2[C@@H]2CN1C[C@@H]23 1704324754 REUSOSJYRBNKHM-POYMRFPPSA-N 503.578 3.514 0 50 KHAA O=C1NCCCCN(C(=O)CCc2ccc3c(c2)OCO3)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)c1ccc3c(c1)CCO3)C2 1704358446 MQZCYQRBQACJDV-CONSDPRKSA-N 666.775 3.837 0 50 KHAA Cc1ncc(C(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)c(-c2ccccc2)n1 2100533294 JDXDMRWGYWZDBW-GDLZYMKVSA-N 609.731 3.888 0 50 KHAA C[C@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4nn(Cc5ccccc5)c5ncccc45)C3)CN2C1=O 2100533827 HGTYLZIYIHMXEH-DKLTULEBSA-N 661.807 3.575 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCc3nccs3)cc12 14539312 VNXCWDPXOUOYOQ-UHFFFAOYSA-N 509.588 3.728 0 50 KHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 245242214 JUSRNNUNIFANQZ-LNYXAMDSSA-N 512.562 3.601 0 50 KHAA NC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 888088856 URPPHEWURHCWMY-CRRLPVGBSA-N 623.706 3.690 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2cc3ccccc3nc2O)CCNC(=O)COc2cc(ccc2OC)C1 1857705776 VKQMRIACZLLJTQ-DHUJRADRSA-N 632.758 3.748 0 50 KHAA CCN1CCN(C(=O)c2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 8892109 GVTGSVYSLOYASZ-OYRHEFFESA-N 512.676 3.668 0 50 KHAA COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415493 LUWPHSCLUGZDGE-PPHZAIPVSA-N 521.522 3.811 0 50 KHAA biogenic COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccncc1Cl)CCNC2=O 1875239895 RNCAQNDTHKZGGO-MUUNZHRXSA-N 632.121 3.780 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)Cc1ccccc1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356133907 LMDGFYAGSJUWJR-XYHYBEPMSA-N 594.738 3.583 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cnn(Cc3ccccc3)c2)CCCC1=O 2356136110 HBFLQOYIYYMZRE-DHUJRADRSA-N 612.775 3.506 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 2914580 DCEUHQIWSYAUCM-FNGUVFISSA-N 543.439 3.578 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6227804 CKJRXXDEBZLIHU-CINCIDGWSA-N 544.629 3.977 0 50 KHAA C[C@H](C(=O)N1CCCCN(C(=O)C2CCS(=O)(=O)CC2)CCOc2cccc(c2)-c2nccn2CCC1)n1cc(Cl)cn1 2356136346 QRURQZLVKZZPIW-HSZRJFAPSA-N 631.199 3.706 0 50 KHAA COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl 982829 OUYUOGUZCYHCKN-UHFFFAOYSA-N 538.047 3.578 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2)cc1OC 2843686 YCPCNEWQMNWMKO-UHFFFAOYSA-N 588.689 3.795 0 50 KHAA Cc1ccc(S(=O)(=O)NCCN(CCN(CCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 8453762 QIWSTPSOLZVXIB-UHFFFAOYSA-N 762.998 3.559 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3cccs3)C2)nn1 15000312 VZQFRJZQLABPLP-URXFXBBRSA-N 501.612 3.848 0 50 KHAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1)N1CCN(Cc2ccccc2)CC1 20149508 SEOHJAODMVVYSE-UHFFFAOYSA-N 529.666 3.500 0 50 KHAA Cn1cc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCN(C(=O)c4ccc5c(c4)OCO5)CCNC(=O)[C@H]3C2)c2ccccc21 1875240018 DUNZILMEKQXQGC-SXOMAYOGSA-N 594.668 3.804 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3nn(C)c4ccccc34)C[C@@H]21 1875241872 GJVKEZASGFHLMV-LEWJYISDSA-N 512.566 3.750 0 50 KHAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCCN(C(=O)Cn3ccc4ccccc43)CC(=O)N[C@H]2C1 2100533495 RWAKZNNGJVWEHO-IHLOFXLRSA-N 597.716 3.991 0 50 KHAA O=C(c1ccccc1OC(F)F)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1cn(-c2ccc(Cl)cn2)nn1 2325843143 WXICZZICJLPFRI-OALUTQOASA-N 516.936 3.885 0 50 KHAA Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(=O)Nc3c(C)c(C)nn3-c3ccc(Br)cc3)CC2)c1C 2325846309 DIHOBRPMQFFHFU-UHFFFAOYSA-N 602.555 3.957 0 50 KHAA COc1cc(C(C)(C)NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)ccc1Br 2325877509 SNJNDMXVFZQYHP-JOCHJYFZSA-N 527.412 3.637 0 50 KHAA N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 256014049 YQUHACPEXSVYDL-PFWGIBHRSA-N 753.900 3.551 0 50 KHAA COc1ccc2cc1OCCN(Cc1cc(CN3CCCCC3)cs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704310332 RRJPPFNHMSWQOB-SSEXGKCCSA-N 608.809 3.758 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NCc3nc(N)n[nH]3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848442596 BPZGVXWKZJSCAN-UWJYYQICSA-N 605.648 3.847 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)c3ccccc3N3CCOCC3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952861848 IBZBZWZATUAOHI-XDFJSJKPSA-N 612.727 3.636 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C(C)C)no3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952862627 CDPGIHACUCILCT-SVBPBHIXSA-N 560.651 3.911 0 50 KHAA Cc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616094933 ULCWRJHOQYUJKV-FTJBHMTQSA-N 562.692 3.873 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)CCc3nc4ccc(F)cc4[nH]3)C[C@H]2C(=O)N1 1704323430 WCXBOMFJVSDEBA-GLAZJBOXSA-N 657.791 3.890 0 50 KHAA COc1ccc([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1772492892 PBNSFPCRPHYQPU-IDISGSTGSA-N 647.725 3.824 0 50 KHAA Cc1cc(C)n(CCC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)n1 1857740453 OJWNTRKHOQWSAB-UMESGILHSA-N 513.727 3.697 0 50 KHAA CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F 2050576 VKLIUPRGYZUSTA-UHFFFAOYSA-N 515.436 3.873 0 50 KHAA O=C(Cn1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cn1)NCc1ccco1 2875434 DRSYICYYXKECFG-UHFFFAOYSA-N 509.448 3.773 0 50 KHAA O=C(O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1 150338506 MFZCIDXOLLEMOO-GYSGTQPESA-N 810.732 3.724 0 50 KHAA world 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@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O 253498185 JLPDBLFIVFSOCC-DVXNLMCYSA-N 576.727 3.681 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253500264 GTZJXEKBDFHJCO-IJXSEIHBSA-N 654.621 3.521 0 50 KHAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O 255977817 HYDHLSHOGOVBCQ-HIBGVRKJSA-N 501.535 3.722 0 50 KHAA in-vitro O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)N1CCOCC1 1109056 GJLPGQQMCLTZBA-UHFFFAOYSA-N 522.248 3.806 0 50 KHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3)CC2)cc1Cl 16426004 HAHOUPGVHRZATI-UHFFFAOYSA-N 528.074 3.931 0 50 KHAA COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OCc1ccccc1 19852144 CMPOERQCABSFNX-UHFFFAOYSA-N 509.628 3.739 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(S(=O)(=O)c1cc(-c3cnc(C)o3)ccc1C)CCCCNC2=O 1857706379 HVGXGONIKIZJMR-WLKRYRAISA-N 848.976 3.605 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cccnc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857706537 KIYCECMFHFCWAG-VWLOTQADSA-N 605.667 3.589 0 50 KHAA O=C(N[C@H]1CCN(Cc2cn(Cc3ccc(F)nc3Br)nn2)C1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 2325830411 IIMJBVSKPPXZAA-FQEVSTJZSA-N 608.451 3.743 0 50 KHAA COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)NCC[C@@H]3CCCN3C)C2)cc1OC 14746334 NIEVCEWZWKAJPZ-GVAUOCQISA-N 510.679 3.525 0 50 KHAA CCc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5OC)sc4n3)CC2)cc1 34871856 DHSXYYVPCXIVHV-UHFFFAOYSA-N 504.616 3.739 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 100035691 FINUHOJILDNELQ-PMFUCWTESA-N 601.656 3.501 0 50 KHAA in-vitro CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl 100037515 AHHPZGUFLGCZCF-QHCPKHFHSA-N 538.984 3.604 0 50 KHAA in-vitro COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(=O)O)cc2)o1 217914896 LCQDMKGXAORGMQ-OAQYLSRUSA-N 502.523 3.778 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252536889 JSIRWDYHBDRQHP-JTHBVZDNSA-N 555.697 3.675 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 263584867 BRTIIQVHGMDMDR-CQFCMBBJSA-N 593.721 3.817 0 50 KHAA biogenic O=C(c1ccncc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856938 DUEMMLNDNBGCQC-LITSAYRRSA-N 506.566 3.528 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)C1CCN(C(=O)c3ccncc3)CC1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775984048 GXDOHHRIPQILCC-SSEXGKCCSA-N 694.789 3.561 0 50 KHAA Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 1875353212 XXRGAUHYVVRFJK-HXUWFJFHSA-N 576.679 3.594 0 50 KHAA Cc1cccc(-c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)c1 1875387265 YJXAMSFWTHVPQS-UHFFFAOYSA-N 501.612 3.930 0 50 KHAA Cc1nc2ccc(C(=O)N3CCCOc4cccc(c4)-c4nccn4CCNC(=O)[C@@H](CC(C)C)NC(=O)C3)cc2nc1C 1940194739 LISJSWCXBXZRRO-GDLZYMKVSA-N 597.720 3.682 0 50 KHAA CCOc1cc(/C=c2\s/c(=C/C(=O)C3CC3)n(CC(=O)Nc3ccc(Br)cc3F)c2=O)c2c(c1)C[C@@H](C)O2 2325832411 HCSPFMDYKLDQGK-RHZKOALMSA-N 601.494 3.761 0 50 KHAA O=C([C@@H]1Cc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 22917852 XJNPLPCFUMVAAZ-PMERELPUSA-N 512.654 3.773 0 50 KHAA Cc1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)nn1CC(=O)N1CCOCC1 59873965 BBNJIGLCUHFHKM-UHFFFAOYSA-N 547.925 3.685 0 50 KHAA O=C(CS[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O)Nc1ccc(Cl)cc1 100552140 GTJOJUDIMDLHON-HNNXBMFYSA-N 500.745 3.948 0 50 KHAA CCOC(=O)c1csc(-n2[nH]c(C(F)(F)F)c(C(c3csnn3)c3c(C(F)(F)F)[nH]n(-c4nc(C(=O)OCC)cs4)c3=O)c2=O)n1 150346850 IXTCWXSEMHWKDK-UHFFFAOYSA-N 710.620 3.980 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(Cc3cc(Cl)ccc3F)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321728 XLYHEOVDCOBMKE-GSEMILKTSA-N 660.231 3.695 0 50 KHAA Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1 1875361741 ZXCORVJHWKSVQJ-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA O=C(O)[C@H](Cc1ccc(Br)cc1F)NC(=O)[C@@H]1CCO[C@@H]1c1cnn(-c2ccccc2F)c1 2325877241 MZSGLLKMXBJKQH-LKUPVBHCSA-N 520.330 3.803 0 50 KHAA Cc1cc(CN(C)C(=O)COc2ccc(-c3ccc4c(c3)OCO4)cc2CN(C)Cc2nonc2C)on1 11881817 ANJBXVBOVGPBSI-UHFFFAOYSA-N 519.558 3.740 0 50 KHAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 16161629 ULYYOOQKMSYVRF-UHFFFAOYSA-N 521.639 3.864 0 50 KHAA COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 257348601 HHMSCOMQIOBRAH-KDVFSFLASA-N 538.637 3.737 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC)c(OC)c2OC)C[C@@H]1C 888090023 WSXVIBSYQAHQQG-HHMJRQHRSA-N 654.072 3.864 0 50 KHAA CCCc1nnc(N2C[C@@H]3NC(=O)CN(CCOC)C(=O)CCc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)s1 952856728 ALQSFWXUGZCFQU-IGKIAQTJSA-N 609.749 3.603 0 50 KHAA O=C(C(=O)N1CC[C@@H](n2cnc3ccccc3c2=O)C1)N1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)CC1 1875351350 SRTKSKUOPBAXPC-OAQYLSRUSA-N 575.467 3.729 0 50 KHAA O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCc1ccccc1Cl 8593815 IWOYEYYEFARRDD-UHFFFAOYSA-N 540.954 3.830 0 50 KHAA CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 20214516 BVIJDJPFADWCBG-KRWDZBQOSA-N 503.625 3.736 0 50 KHAA O=S(=O)(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1ccccc1C(F)(F)F 102664720 DEJVNIYEAQNMFV-UHFFFAOYSA-N 535.592 3.565 0 50 KHAA O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCN(C(=O)[C@H]2CCCO2)CC1 226775152 COLBXJNAUDOCOC-SQJMNOBHSA-N 549.071 3.915 0 50 KHAA Cc1c(C)[n+]([O-])c([C@@H](c2cc3ccccc3nc2N(C)C)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587600 IWFPJTTUMRALSJ-DEOSSOPVSA-N 528.609 3.985 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)c(N4CCNC4=O)c3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952863423 IWWHCFUTUWFHGZ-SMCANUKXSA-N 625.726 3.638 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)Cc1cc(F)cc(F)c1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704321697 WCJYOYYRTCAREW-IEZKXTBUSA-N 527.612 3.859 0 50 KHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccccc1OC 1772492525 NAPQXLKGNVTDGM-FXBJBQDLSA-N 519.642 3.745 0 50 KHAA CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1 1772572810 MUJXZEDIWKGKQD-UHFFFAOYSA-N 510.598 3.776 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H]3CCCO3)CC1)C(=O)NC2 1772713452 KAXSWBMDQZWIBK-GDLZYMKVSA-N 645.709 3.854 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3c[nH]nc3n1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857696874 OXBFVLCMOJBVOS-UHFFFAOYSA-N 538.608 3.622 0 50 KHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(F)cc5F)CCCCC4)ccc3C2=O)C(=O)N1 2325899021 JPSLPZGFJKQYFJ-JOCHJYFZSA-N 510.541 3.793 0 50 KHAA O=C1CC[C@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)/C=C/c5cccc(-c6ccc(Cl)cc6)c5)CC4)cc3C2=O)C(=O)N1 2325899713 SIJGTNDIIYEHLG-VVJPYVISSA-N 601.034 3.909 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(C)c(C)c5)o4)[C@H]3SC2)s1 2802846 JYROKFSUCDZEHO-WMZHIEFXSA-N 572.690 3.780 0 50 KHAA CCOc1ccccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccc(Cl)cc1 2843179 UAUNSOQKUQLWKJ-UHFFFAOYSA-N 552.074 3.969 0 50 KHAA COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 13959676 TYBYZVMWOIUZKT-DOEKTCAHSA-N 522.565 3.675 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(N[C@@H](C)CC(C)(C)O)cc12 14751542 SFNJAPWKXBBFMS-KRWDZBQOSA-N 512.607 3.621 0 50 KHAA C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)ccc2O1 100678230 WVVMZMJTEBBBFY-SAHIIKMKSA-N 531.597 3.902 0 50 KHAA COc1ccc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1CN1CCCC[C@H]1c1cccnc1 150622232 QTGGYEPVYZNWEI-NRFANRHFSA-N 636.800 3.942 0 50 KHAA CC[C@H](C)c1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](O[C@H](C)C(=O)O)[C@H]2NC(C)=O)cc1 245229386 WODZXGDTHGVULD-VVGVNNCXSA-N 513.587 3.781 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1n[nH]c3ccccc13)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322805 OSZOCUONOPYMMF-FGCOXFRFSA-N 517.630 3.528 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H](O)C(C)C)CC1)C(=O)NC2 1772714076 YRRZIHRAQRYSFF-WJOKGBTCSA-N 647.725 3.692 0 50 KHAA O=C1NCCCN(C(=O)c2cccc3cc[nH]c23)CCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@H]12 1875241772 GNUKKYOINCTHQW-WDYNHAJCSA-N 578.669 4.000 0 50 KHAA O=C(N=c1ccn(CCCn2ccnc2)[nH]1)N1CCC[C@H]1c1nc(Cc2ccc(Br)cc2)no1 1875352031 QWFCMXBYMXHLFG-IBGZPJMESA-N 525.411 3.697 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc3c(c2)nc(O)n3[C@H]2CC[C@H](O)CC2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533505 SJQJKCMSYZYHII-YCVRVPNXSA-N 671.799 3.653 0 50 KHAA O=C(NC[C@@H]1C[C@H]1c1cccnc1)c1cccnc1N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 2325825077 CQZBWOMGKKBLIR-URXFXBBRSA-N 542.043 3.536 0 50 KHAA O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(I)cc1 729207 RYKOVJQPPQESAN-GOSISDBHSA-N 529.300 3.764 0 50 KHAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc3c2=O)CC1 8596566 JCKDZDMFZANSBG-UHFFFAOYSA-N 543.089 3.637 0 50 KHAA CCn1cc(C(=O)NCCCN2CCC[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 17357034 XHCLGPOEADWLEO-JOCHJYFZSA-N 550.725 3.620 0 50 KHAA CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 115723221 UFPFGVNKHCLJJO-HVETUWLQSA-N 500.640 3.850 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3cc(C4CC4)on3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952857662 QVXNJPLIIAOJMF-DHIFEGFHSA-N 604.704 3.660 0 50 KHAA CCCc1nc(C(=O)N2CC[C@H]3Oc4ccc(c(OC)c4)CNC(=O)COc4cc(ccc4C)C(=O)N[C@H]3C2)cs1 2356160158 GFOWOAHYUUUIJR-LADGPHEKSA-N 578.691 3.513 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2915693 XOQMGVKXSBSJEX-VLOXRPPESA-N 527.440 3.878 0 50 KHAA Cc1nn(C)c(C)c1CN1C(=O)c2cccc(N3CCC(C(=O)N(C)[C@H](C)c4ccco4)CC3)c2C1=O 11786592 ZXSQLWYUAQKQCQ-LJQANCHMSA-N 503.603 3.862 0 50 KHAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 59620890 ORYVWFNWHSDKLU-UHFFFAOYSA-N 524.418 3.874 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 100817944 KPYZBESVAWHKJC-WUFINQPMSA-N 591.661 3.984 0 50 KHAA COc1cc(OC)c([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888090187 HRWINWZKZZUYQF-XERWKDHVSA-N 654.072 3.864 0 50 KHAA Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCCOc4cccc(c4)-c4nccn4CCNC(=O)[C@@H](CC(C)C)NC(=O)C3)c2)on1 1940195603 QXSJLMYTTJSOAO-MUUNZHRXSA-N 648.786 3.942 0 50 KHAA CCc1nocc1[C@@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(C(C)(F)F)cc1)C(=O)CCc1nc(O)n[nH]1 2325823003 BBJGUGKUIPLATK-NYHFZMIOSA-N 518.565 3.790 0 50 KHAA COc1cccc(/C=C/c2cc(C(=O)NC[C@@H]3CN4CCN3CC4)c3cc(Br)ccc3n2)c1 2325856006 YPERGRSSVDHWGS-GZNAHNRGSA-N 507.432 3.906 0 50 KHAA CC(C)(C)OC(=O)NCCCC[C@@H](CC(=O)N[C@H]1CCN(c2ccccn2)C1)NC(=O)OC(C)(C)C 2325874488 OMILBBJYTFCBAP-PMACEKPBSA-N 505.660 3.755 0 50 KHAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(I)cc1C)S(C)(=O)=O 1139437 RHUBEFZGLRKOMG-UHFFFAOYSA-N 508.765 3.666 0 50 KHAA O=C(Nc1cccc(Cl)c1Cl)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8440408 FEFMWZMNQUJADL-NRFANRHFSA-N 554.477 3.696 0 50 KHAA COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCCN(C)C)C2)cc1OC 14732667 NWBRINYJTXHZRO-LEWJYISDSA-N 523.596 3.918 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1 23128778 JECSPINDJJOPIC-OAQYLSRUSA-N 507.678 3.502 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 33922228 XGXLUHSOZUBQOY-PZDOZLBDSA-N 514.962 3.516 0 50 KHAA Cc1cnc2c(c1)c(I)c(I)n2S(=O)(=O)c1ccccc1 100002420 FKLZTMYXHYDXTK-UHFFFAOYSA-N 524.121 3.791 0 50 KHAA in-vitro CCOc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C(C)[C@](C)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 250508417 GZPLGBMBZBCHRF-VEUKJCFLSA-N 514.578 3.991 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ncc(O)nc3=O)[C@H](O[C@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 1772665151 NBPFGUBSWGSNAZ-SKRLODENSA-N 631.682 3.540 0 50 KHAA COc1cc(F)c(CN2CCCOc3cc(ccc3OC)-c3nccn3CCNC(=O)[C@H](Cc3ccccc3)NC(=O)C2)cc1OC 1940198130 PTHBTKSXFKUTOB-NDEPHWFRSA-N 645.732 3.843 0 50 KHAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)c1 2881627 CILRJJLOGOOUFT-HXUWFJFHSA-N 507.678 3.661 0 50 KHAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCCN21 245247570 WFKCPILDLXPBBI-YDSTWLSQSA-N 500.780 3.842 0 50 KHAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@@H]1N1C(=O)c2ccccc2C1=O 255977818 HYDHLSHOGOVBCQ-IPBRJLMOSA-N 501.535 3.722 0 50 KHAA in-vitro COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCCn3cccn3)C[C@@H]1NC(=O)CC2 952861980 DWCFXZBMTGPPNX-LOSJGSFVSA-N 518.614 3.713 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]1NC(=O)CN(C)C2=O 952862651 CSULTMXZPYARRW-RRPNLBNLSA-N 585.657 3.837 0 50 KHAA O=C1CN(CCCO)C(=O)CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCC(F)(F)F)C[C@@H]2N1 952865842 YFMBSWQDUULIBY-UIOOFZCWSA-N 591.627 3.581 0 50 KHAA Cc1cccc(-c2noc(CC3CCN(CC(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)CC3)n2)n1 1875352228 YBHPXAPPFWQNQU-UHFFFAOYSA-N 552.701 3.898 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)c1C(=O)OCC 651198 LJJBDEJUJHJDNB-HXUWFJFHSA-N 509.950 3.663 0 50 KHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C(F)(F)F)CN1C1CCN(CCc2ccccc2)CC1 14883119 QMMQCTBSJKMTTC-RDPSFJRHSA-N 503.565 3.758 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19898293 BSJQWSCBLGKGEA-UIOOFZCWSA-N 515.566 3.612 0 50 KHAA C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 43202464 VWMJHAFYPMOMGF-ZCFIWIBFSA-N 506.297 3.979 0 50 KHAA in-man CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857699048 GECVVSIVKBNIEX-RUZDIDTESA-N 564.774 3.556 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3cc4c(cc3Cl)OCO4)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328339 MGNBHEBVORJMJW-UHFFFAOYSA-N 580.066 3.927 0 50 KHAA COCCS(=O)(=O)Cc1cccc(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820211 GPEUBFACWVVHPO-UHFFFAOYSA-N 506.473 3.998 0 50 KHAA COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(O)c3)c(O)c2)c(OC)c1 85570953 XQGKRCPZJSNFEL-INIZCTEOSA-N 567.547 3.682 0 50 KHAA biogenic,in-vitro CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O 242648590 RCINICONZNJXQF-ZTHRBZSHSA-N 853.918 3.736 0 50 KHAA biogenic CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1OC(C)=O 257347126 UYQMTWMXBKEHJQ-JLRMBXNFSA-N 576.727 3.681 0 50 KHAA CCCn1ncc(CN2CC[C@]34C(=O)N(CC(=O)NCCCOc5cccc(c5)[C@H]23)c2ccccc24)c1C 952864524 IMAXZJZATRXDCG-MFMCTBQISA-N 513.642 3.732 0 50 KHAA Cc1cccc(=O)n1CCC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cc(OCC4CC4)cc(c3)C(=O)NCCC(=O)N[C@@H]2C1 1615706449 TZBJQPLZKREBKX-JSOSNVBQSA-N 628.726 3.564 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)Cc1cccs1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772714605 ZJFTVHYIECXPEV-DEOSSOPVSA-N 563.676 3.970 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@H]2CC[C@@H](O)CC2)CCCNC(=O)c2csc1n2 1772817729 QQPDYOLGMXABMX-GIRPNKPCSA-N 652.843 3.640 0 50 KHAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(I)c(OCc2ccccc2)c(OC)c1 1159202 JZFQSKZSICRPRF-SFHVURJKSA-N 508.312 3.680 0 50 KHAA CN1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc4ccccc34)C2)CC1 20908260 OXEJVYGYPYXJLM-IAPPQJPRSA-N 514.670 3.554 0 50 KHAA COc1cc(C)c(CC(=O)NCCCCCCNC(=O)Cc2cc(OC)c(OC)cc2C)cc1OC 25692343 WFRLZWJPAYRCEY-UHFFFAOYSA-N 500.636 3.916 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(Cc4nc(=O)c5ccccc5[nH]4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 206234218 NVZWRJJLLVMJSO-GDLZYMKVSA-N 696.805 3.636 0 50 KHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@@H]2CCCN21 247835369 MYUKAGCSYARXIH-ORQYLMBXSA-N 500.780 3.842 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCO3)C[C@H]1C 888090059 YZGJIJPIBYZGOO-ZXSLXWSKSA-N 608.003 3.567 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccncc3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952868243 GZUFAMUDESJKGC-WUFINQPMSA-N 574.678 3.651 0 50 KHAA CC(=O)c1c(C)nn(CCC(=O)N2CCNC(=O)c3csc(n3)[C@H](CC(C)C)NC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)C2)c1C 1772703698 HYIWQGYZDQUSOP-UIOOFZCWSA-N 702.838 3.727 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)c1cnccn1)CCCn1ccnc1-2 2100532794 AAYGHTMPKIKJKO-UHFFFAOYSA-N 621.702 3.777 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)[C@@H]3SC2)s1 2751951 BFAXACPWWLOFIV-BWKNWUBXSA-N 590.712 3.844 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2911688 ZFUNJSSRTVMWOX-FNGUVFISSA-N 513.413 3.569 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 100817942 KPYZBESVAWHKJC-NSOVKSMOSA-N 591.661 3.984 0 50 KHAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1OC 105876836 QSIDVCLVXSBIIK-GOSISDBHSA-N 520.822 3.744 0 50 KHAA O=C(c1cnoc1-c1ccccc1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O 952862364 LVZAZEZZYGCYLU-UHFFFAOYSA-N 540.624 3.540 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc3ccccc3o2)CCNC(=O)COc2cc(ccc2OC)C1 1775984010 GFQVSTVHCGEPIG-UUWRZZSWSA-N 619.715 3.881 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@@H]2CCS(=O)(=O)C2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443248 ABTAFPQIWLBDQO-VFWVNOCMSA-N 644.098 3.861 0 50 KHAA CC[C@H](C(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1)n1cccn1 1857699844 ACUFMSZSXOZSDW-AREMUKBSSA-N 529.641 3.885 0 50 KHAA Cc1nc(C)c(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(CC4CC4)nc3[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)NC2=O)o1 1857705092 SHHBGVGTXBLSKO-PXNVWZEASA-N 738.890 3.705 0 50 KHAA CCOc1ccc(CCn2c(-c3ccccc3)c(CC)n3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC 719715 RWAOBSFBLQVFKE-UHFFFAOYSA-N 515.614 3.956 0 50 KHAA biogenic Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccccc5Cl)o4)[C@@H]3SC2)s1 2799934 VLNDJOCMVMIVQR-UTKZUKDTSA-N 579.081 3.816 0 50 KHAA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(N3C(=O)C=CC3=O)ccc21 4556982 WZBJWHQRQDEKOF-UHFFFAOYSA-N 511.442 3.535 0 50 KHAA CCCCSCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(OC)c3)cc2c1=O 8583490 QAUWOFGJWVDEJU-UHFFFAOYSA-N 503.646 3.991 0 50 KHAA aggregator COc1ccc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 12159016 BLDCAMMRNHFZKG-LEWJYISDSA-N 535.641 3.790 0 50 KHAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 32110900 TXTDUYJAYZROHX-OGRZUZBBSA-N 511.603 3.891 0 50 KHAA Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)NC[C@H]4CCCO4)CC3)cc2oc1=O 245324863 AXZLJWXIRCPFGA-GUDVDZBRSA-N 505.011 3.660 0 50 KHAA COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089717 AWKGGKXJXWEZQJ-FQEVSTJZSA-N 505.527 3.570 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCc3nc(C)no3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888104043 WXIIAIASWQAUAL-IADCTJSHSA-N 607.708 3.740 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCC(F)(F)F)CC[C@@H]1OCc1cccc(c1)O2 1615702261 AFKBIZKPSGUCNO-RPWUZVMVSA-N 563.573 3.908 0 50 KHAA COc1ccccc1NC(=O)[C@H]([C@H](NC(=O)OC(C)(C)C)C1(C)CC1)N(CCC(=O)N(C)C)C(=O)c1cc(C)nc(O)c1 2325839236 MGPFVOLZQZTARU-UIOOFZCWSA-N 597.713 3.725 0 50 KHAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@@H](c3ccccc3)c3nc[nH]n3)c2)c(=O)n(-c2ccccc2)n1C 2325849867 CKNUTQAKDYUNQP-DEOSSOPVSA-N 522.569 3.766 0 50 KHAA Cc1ccc(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)Cn2cc(C3(O)CCC(F)(F)CC3)nn2)C(C)C)cc1 2325850871 KIQCOPUQBSESDX-GMAHTHKFSA-N 519.637 3.969 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(C)n(C(F)F)n4)C3)CN1C(=O)CC2 2356138643 NYWFQHKAILRWKT-PWWKTKHKSA-N 601.695 3.758 0 50 KHAA CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O 1490517 ZKUCFFYOQOJLGT-UHFFFAOYSA-N 503.559 3.593 0 50 KHAA in-vitro CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](OC(=O)CC)c1ccccc1 2907217 FEJDWHPTZJKODO-AHWVRZQESA-N 507.564 3.803 0 50 KHAA COc1ccc(CC(=O)N[C@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1OC 106418998 UPDLDZLBXBHRML-GOSISDBHSA-N 520.822 3.744 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)NC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 253535672 AYWVEQHGNDLQJU-LADGPHEKSA-N 537.657 3.968 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cscn2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857699814 ZEJQSCAQSAACEV-QFIPXVFZSA-N 611.696 3.650 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)c2cc3ccccc3s2)CCCNC(=O)COc2ccc(cc2)C1 1857701396 UASBBBARLOOQQB-XIFFEERXSA-N 623.772 3.967 0 50 KHAA Nc1c(-c2cn(Cc3ccccc3C(=O)N3CCN(c4nnnn4-c4ccccc4)CC3)nn2)cc(F)c(Br)c1F 2325830719 PCHISDONNRXXSO-UHFFFAOYSA-N 621.450 3.554 0 50 KHAA Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)[C@@H]2COc3ccccc3O2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325831727 OZPIJADBGZXGQT-CUBQBAPOSA-N 605.634 3.666 0 50 KHAA O=C(Cc1csc(NC(=O)c2ccccc2I)n1)N[C@@H](CO)[C@H]1CCc2ccccc21 2325861318 MMSBHJZDNHXQSC-PXNSSMCTSA-N 547.418 3.750 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 96022228 OTWCFKHAYSGFFF-DKOMQPSQSA-N 603.491 3.595 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 150390449 PAZMJVBCHJQBGP-WQLLJXGDSA-N 730.318 3.745 0 50 KHAA CSCC[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCc1ccco1 252540198 OWXVMMAXNQCBSH-GSLIJJQTSA-N 528.634 3.785 0 50 KHAA Cc1cn2cccc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5ccc(cc5)CCC(=O)N(CCCO)CC(=O)N[C@H]4C3)c2n1 952862555 BCDARQBYIBRYJC-CONSDPRKSA-N 625.726 3.508 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)Cc2noc3ccccc23)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857706415 QKJXGSNGKONRQB-HKBQPEDESA-N 621.698 3.793 0 50 KHAA CCOCCC(=O)N1CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)c2ccncc2Cl)CC1 1875241623 CPNVQSKDJKGPEG-HSZRJFAPSA-N 697.233 3.943 0 50 KHAA COCC[C@]1(C(=O)N[C@H]2CC[C@H](O)CC2)CNC(=O)CCCN(C(=O)CCCc2nc(-c3cccc(C)c3)no2)CCCNC(=O)COc2ccc(cc2)C1 1940196111 LKHLMUOXUVWRGE-VIZBPVOHSA-N 760.933 3.677 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4ccc5c(c4)OCO5)C3)cc2)CC1 20774973 NINXJGWXOQMZRY-QFIPXVFZSA-N 509.603 3.621 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100839015 LNTZFUYFKVABGF-JAYSWQADSA-N 534.634 3.856 0 50 KHAA O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 102215157 IGWQKMHWIUAEJZ-RPLLCQBOSA-N 545.650 3.752 0 50 KHAA O=C(CNC(=O)N1C[C@@H](c2ccccc2)O[C@H](c2ccc(F)cc2)C1)N1CCN(c2ccccc2)CC1 1875352088 SUVJMKXQWQMMDR-SVBPBHIXSA-N 502.590 3.999 0 50 KHAA COc1cc2nc(CSCCNC(=O)[C@H]3Cc4cc(NC(C)=O)ccc4N4C[C@H]5C[C@H](c6cccc(=O)n6C5)[C@H]34)nc(O)c2cc1OC 2084292165 UEOUIQFRIDCZPY-RQVGGTSTSA-N 670.792 3.687 0 50 KHAA CCc1cc(C(=O)N(CCN2CC=C(C)CC2)[C@@H](C(=O)Nc2ccc(F)cc2)C2CC(OC)C2)ncn1 2325823414 RNTBJVTXJREBOZ-IREOKEETSA-N 509.626 3.705 0 50 KHAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@H](Cc3ccccc3)N3C(=O)N[C@H](Cc4ccccc4)C3=O)CC2)c(C)c1C 2325834463 LIHILLBZNPIOCR-IHLOFXLRSA-N 616.784 3.836 0 50 KHAA CCCCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OCCCC)cc3)CC2)cc1 8935193 WDTDJXDHMAVRAJ-UHFFFAOYSA-N 510.678 3.740 0 50 KHAA COc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 11983349 BHQZZTVUWDRCTM-UHFFFAOYSA-N 532.062 3.846 0 50 KHAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16291271 XEDKHIGQFMWDTA-UHFFFAOYSA-N 507.656 3.558 0 50 KHAA CCOC(=O)c1c(C(=O)OCC)c(C)n(CCn2c(C)c(C(=O)OCC)c(C(=O)OCC)c2C)c1C 25781831 LPSVSMWQRIEQQY-UHFFFAOYSA-N 504.580 3.930 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCCCCCC(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253415143 ZTKPZZYDRQXJON-QHCPKHFHSA-N 583.682 3.816 0 50 KHAA biogenic O=C1N[C@@H](Cc2ccccc2)C(=O)NCCCN(Cc2ccncc2)Cc2cn(nn2)CCCOc2ccc1cc2Cl 1704321924 IKJFWEDSCMTIAA-NDEPHWFRSA-N 588.112 3.659 0 50 KHAA COc1ccc2cc1OCCN(S(=O)(=O)c1c(C)noc1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857723971 FPTNAZIQDMPPPR-UHFFFAOYSA-N 579.679 3.568 0 50 KHAA CC(C)(C)NC(=O)[C@H](c1cccc(CC2CCC2)c1)N(CC[C@@H](O)C1CCCC1)C(=O)CCn1cc[nH]c(=O)c1=O 2325839388 RLHUVYFUIQPHRD-IAPPQJPRSA-N 566.743 3.695 0 50 KHAA O=C(CCn1cc(Br)c(O)nc1=O)N[C@@H](Cc1ccncc1)c1ccc(Cl)c(Cl)c1 2325860758 STEZOMVBKVKSEP-KRWDZBQOSA-N 512.191 3.904 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(=O)n(C)c1)CCCCN(C(=O)[C@@H]1COc3ccccc3O1)CCn1ccnc1-2 2356137980 DCYYYVLGAIGJDG-HKBQPEDESA-N 641.725 3.631 0 50 KHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 854509 VHBGPYGEXRFRNY-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(N[C@@H](C)CSC)cc12 14532709 YKSMWJXCQPRIHG-INIZCTEOSA-N 500.621 3.823 0 50 KHAA CCOc1ccc(Cc2cc([C@]3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1 137877239 MBPMRVCKHDMVOU-RLXMVLCYSA-N 607.052 3.886 0 50 KHAA O=C(O)[C@H]1c2ccccc2C2(CC2)CN1C(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 1875343287 HCZFIVLEDJCCFE-RUZDIDTESA-N 534.590 3.962 0 50 KHAA COc1c(F)c(F)c([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(F)c1F 169818952 YFTXBHRHBBHDHX-UHFFFAOYSA-N 529.121 3.629 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3cc4c(Cl)cccc4[nH]3)C[C@@H]1NC2=O 1704324092 XFMWSEMIBGEVDD-IGKIAQTJSA-N 575.021 3.541 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cccc(S(C)(=O)=O)c2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857699835 ZSYWSZKPFYWBQJ-MHZLTWQESA-N 682.771 3.597 0 50 KHAA CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724219 QCPRENXHNDYTNJ-JOCHJYFZSA-N 633.746 3.690 0 50 KHAA O=C(Nc1[nH]nc(N2CCOCC2)c1C1CCCC1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1875387323 BTAIWNIDBKHFIT-UHFFFAOYSA-N 535.670 3.903 0 50 KHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 653690 HANXVFDKKPDYDJ-FJWZAKCXSA-N 504.015 3.569 0 50 KHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2853347 JWDWUDPDARLDLA-UHFFFAOYSA-N 503.422 3.903 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 6163214 BFIDPAFMVVKSJG-XMMPIXPASA-N 535.622 3.572 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3ccc(CO)o3)cnc2n1CCc1ccccc1 14747661 NJBBCIQTYVJJJM-HSZRJFAPSA-N 518.570 3.881 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 100842278 SSTFVLQSSNSNRY-DGQDFFLHSA-N 530.602 3.540 0 50 KHAA CC1(C)O[C@H]2[C@H](O1)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O 100967158 XVGDBKLBNXKLMP-BRKVKBHOSA-N 526.589 3.963 0 50 KHAA CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O 242648588 RCINICONZNJXQF-DUOOYXEYSA-N 853.918 3.736 0 50 KHAA biogenic COc1ccc2cc1OCCN(C(=O)c1ccccn1)CCCCN(c1ncnc3[nH]cnc13)CCCn1ccnc1-2 2100533919 LHEOPPIJPQVYMP-UHFFFAOYSA-N 567.654 3.832 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(S(=O)(=O)c1ccc(-c3cc(C(F)(F)F)nn3C)s1)CCCNC2=O 2356136092 GHCNTMMQWXVFHR-NDEPHWFRSA-N 738.815 3.793 0 50 KHAA C=CS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(OC)c1 847969 VOJMFOMLSGHAIH-SFHVURJKSA-N 536.890 3.954 0 50 KHAA CC(=O)NCCNC(=O)c1cc(NCc2ccc(Cl)cc2)cc(S(=O)(=O)Nc2ccccc2C)c1 14531499 KNRWGKRPNJIFHX-UHFFFAOYSA-N 515.035 3.927 0 50 KHAA O=C(Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)cc1)NCc1ccco1 17434307 ZZOXXPZUTMWDHD-UHFFFAOYSA-N 544.514 3.521 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 33922227 XGXLUHSOZUBQOY-FNUHDPNESA-N 514.962 3.516 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cc(C4CC4)n[nH]3)CC[C@@H]1OCc1cccc(c1)O2 952861470 AVKZZYHPLWMNKT-VMPREFPWSA-N 559.667 3.888 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(CCN)cc2)CCCNC(=O)c2csc1n2 1772816932 BLDSWCYSZKKQBI-SVEHJYQDSA-N 673.865 3.904 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3c(C)noc3C)C[C@H]1C(=O)NCc1nc-2oc1C 2356137223 SRFFWHMAABZVMQ-GMAHTHKFSA-N 615.643 3.723 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 101039434 HWIGAUFPTODHRT-MGSPXPDISA-N 541.025 3.776 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(Cl)ccc2OC)cc1OC 101366947 CUABALYWBCQEPM-TXPKVOOTSA-N 509.024 3.866 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(I)c3)c(=O)n2[C@H]1c1cccs1 150366617 ZODNFQXRQNNTTK-FVLHSZHDSA-N 678.311 3.775 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCN3Cc4ccccc4C3=O)CC[C@H]1OCc1cccc(c1)O2 952863295 HPTIZRWODCFFOA-IOWSJCHKSA-N 626.710 3.612 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3cc(CC(C)C)nc(O)n3)CC[C@@H]1OCc1cccc(c1)O2 1616157708 CFESXZSMQZTAIF-WDYNHAJCSA-N 617.703 3.573 0 50 KHAA Cc1ccc(C(=O)N2CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C2)s1 2356135248 VWURNGFOUKUYNZ-NRFANRHFSA-N 572.691 3.847 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2nc3ccc(Cl)cn3c2F)CC1=O 2356137132 GLAFEKUGEOWZGA-JGCGQSQUSA-N 625.145 3.702 0 50 KHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2 101130693 CJRROSDYVQZAMI-CRCYZHLCSA-N 564.660 3.767 0 50 KHAA CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)Nc2ccc3c(c2)OCO3)CC1 245324868 BEMBZUXVJZVNEC-LNLFQRSKSA-N 507.653 3.923 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCOC 253394539 ADYBIDSKGSCNSQ-CLAHJSNCSA-N 569.699 3.842 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)Cc3cccs3)CC[C@H]1OCc1cccc(c1)O2 952859656 ZNAIBUJESUJSCZ-RRPNLBNLSA-N 563.676 3.870 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)c3ccc(SCCO)cc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952860848 UXHBZJDENLRSTM-XZWHSSHBSA-N 603.741 3.884 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cccc(O)n1)CCCNC(=O)[C@H]1CN(C(=O)c3ccc4oc(C)cc4c3)C[C@H]21 1875239908 WINHQBMQWJHUMC-RPBOFIJWSA-N 598.656 3.747 0 50 KHAA Cc1cc(C(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)c4csc5ccccc45)C[C@@H]3C(=O)NCC2)nn1C 1875240371 BPXYSZTYHDUPEJ-RPBOFIJWSA-N 571.703 3.840 0 50 KHAA CC(C)=CCCC(=O)N1CCCOc2cccc(c2)-c2nccn2CCNC(=O)[C@@H](CC(C)C)NC(=O)C1 2100533185 DVHQPKFWMFNLCW-RUZDIDTESA-N 523.678 3.555 0 50 KHAA COc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 1382165 ZVWPOIUAPXDLMB-MUUNZHRXSA-N 527.673 3.806 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2067151 OBOMQHBXQPCFBE-CNSVBDKNSA-N 513.413 3.569 0 50 KHAA Cc1cc(C)n(CCC(=O)N(Cc2cc3ccc(F)cc3nc2N2CCC(O)CC2)C[C@H]2CCCO2)n1 20997621 JIJAAVDVVDGDJD-RUZDIDTESA-N 509.626 3.746 0 50 KHAA O=C(O)c1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(O)c(C(=O)O)c4)C5=O)cc3C2=O)ccc1O 98023157 IREHTFVCUYMVEO-UHFFFAOYSA-N 580.461 3.888 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 150340587 OEVAAZFKVRJQQH-UXAYAQJLSA-N 819.787 3.541 0 50 KHAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2CCCN21 245247569 WFKCPILDLXPBBI-ORQYLMBXSA-N 500.780 3.842 0 50 KHAA CC(=O)c1c(C)nn(CCC(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)c1C 952863367 IMSSVJLBGYVNCK-WUFINQPMSA-N 601.704 3.581 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3ccc(F)c(F)c3)CCCNC2=O)N(C(=O)CCc2c(C)noc2C)C1 1704322011 BLPUHECHSYJMOC-SVEHJYQDSA-N 681.737 3.732 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cc(-c3ccsc3)[nH]n1)C2 1772714071 YOFRNNDMECDDAK-HHHXNRCGSA-N 685.807 3.783 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CCc2c(C)nc(O)nc2C)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857705811 WWKQUEMBVJWWJC-MHZLTWQESA-N 678.762 3.625 0 50 KHAA O=C1NCCCN(C(=O)Cc2ccccc2F)CCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4nccnc4c3)C[C@H]12 1940193673 FKHBNFHZQNTLCI-SXOMAYOGSA-N 581.648 3.595 0 50 KHAA COc1ccccc1NC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)C1(C)CC1)N(CCC(=O)N(C)C)C(=O)c1cc(C)nc(O)c1 2325839233 MGPFVOLZQZTARU-CLJLJLNGSA-N 597.713 3.725 0 50 KHAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 109111090 AATOFHZSNWXOOT-FFWHBWEPSA-N 570.639 3.811 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cc(C(C)(C)C)nc(O)n3)C[C@H]1NC(=O)CN(C)C2=O 1615696432 NYTUTLWTZFMVDN-RPBOFIJWSA-N 587.677 3.582 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1OC 839913 HDZJRTJKZWCNLI-UHFFFAOYSA-N 509.628 3.556 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 2075560 HMHGXAMYDAIVFV-GTWFGUSFSA-N 514.603 3.969 0 50 KHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1I)CC[C@H](C(C)(C)C)C3 2776602 LWXBQLASIVLMEI-NSHDSACASA-N 525.416 3.639 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(C(F)(F)F)ccc1Cl 2851189 IZKNGTHDBAUDSD-UHFFFAOYSA-N 539.985 3.548 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 59616840 XHKXVUXIKCMGQF-IBGZPJMESA-N 531.656 3.906 0 50 KHAA COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618156 BDBSOYKLKLBHKE-QHCPKHFHSA-N 503.577 3.746 0 50 KHAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCCC1=O 888088447 ACOSTRGNEJMMAS-AHWVRZQESA-N 608.736 3.572 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3ccc(C(F)(F)F)cc3)C2)cc1 102667519 RIPQOXDAXOAYFG-BWAGFHJFSA-N 528.618 3.753 0 50 KHAA Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O 226827270 NXKWLMKNJFUVHM-HYLXINJXSA-N 526.380 3.542 0 50 KHAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NCCN1CCOCC1 299769537 NYGPYWAORVKEPD-BHBYDHKZSA-N 587.731 3.947 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3ccccc3N3CCOCC3)CC[C@@H]1OCc1cccc(c1)O2 1615703928 DERWHIBQBKDPFP-BHYZAODMSA-N 628.726 3.716 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)c1ccccn1)CCCNC2=O 1704324784 TYVRDEDEPDPWEG-UHFFFAOYSA-N 520.561 3.694 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccc3c(c2)OCCO3)CCNC(=O)COc2ccc(cc2OC)C1 1775979629 MZBAXOAXDAYWIR-PGUFJCEWSA-N 639.790 3.902 0 50 KHAA Cn1nc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c2ccccc2c1=O 1857699729 WRBJHSMQBDVNAS-QFIPXVFZSA-N 502.615 3.562 0 50 KHAA Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCN(C(=O)CSc2nnc(C)n2-c2ccccc2C)CC1 1875252480 AJIJKDGSYWTEDP-UHFFFAOYSA-N 576.752 3.637 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCn3c(=O)nc(O)c4ccccc43)cc2)cc1Cl 1875360315 FIWPNQFRDBBWNU-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1232882 FMFJXSOLIQFTSJ-AWEZNQCLSA-N 501.617 3.635 0 50 KHAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1 5948154 ZYAFLBQQAUXQBP-HSZRJFAPSA-N 502.596 3.785 0 50 KHAA COc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)c2ccc3ccccc3n2)CC1 20204637 RZXALONUEFVMEM-UHFFFAOYSA-N 502.615 3.591 0 50 KHAA CCCCCCN1C(=O)[C@@]2(Cc3c(nc4c(C)cccn4c3=O)N3CCc4ccccc4[C@H]32)C(=O)N=C1O 230018188 TXZDDRHJALNORG-PZGXJGMVSA-N 513.598 3.512 0 50 KHAA O=C(c1ccc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)cc1)N1CCOCC1 952864353 VBJKPNNVNBJNTE-MFACQUFMSA-N 618.694 3.605 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)/C=C/c3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857713072 CLXNSIRLCAZFMJ-HRYZWAELSA-N 707.788 3.511 0 50 KHAA O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 100712038 FGCBLDYWAHHZPH-SANMLTNESA-N 535.647 3.542 0 50 KHAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(I)cc1 101931306 ZGACTHLXNWBWBX-ZBWGKUOUSA-N 500.336 3.655 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3ccc(-n4ccnc4)cc3)C[C@H]2C(=O)N1 1704317249 GOCMZKBHNIKVRD-RKHUOKGWSA-N 637.785 3.741 0 50 KHAA COc1ccc2cc1OCCN(C(=O)/C=C/c1ccccc1)CCNC(=O)[C@H]1CN(C(=O)C3CCCCC3)C[C@H]21 1875239951 AWAYTWILNDKQTO-KIWHWNASSA-N 545.680 3.868 0 50 KHAA COCC[C@@]1(C(=O)NCC2=CCCCC2)CNC(=O)CCCN(C(=O)Cc2cnc3c(C)cccn23)CCCNC(=O)COc2ccc(cc2)C1 1875241151 PNMZSAHVGNQBLW-KDXMTYKHSA-N 700.881 3.691 0 50 KHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2ccc(CN3CCc4ccccc4C3)o2)CCCN1 1875241754 GCJDDQAKWLLABG-AREMUKBSSA-N 542.680 3.870 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C/C=C/c2ccccc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940194871 YOXUOZSUOCPFKV-IJMNMRELSA-N 529.685 3.995 0 50 KHAA CC(C)(C)S(=O)(=O)c1ccc(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cc1 2325819505 HCEKJZCKPWKVPV-ZWKOTPCHSA-N 500.436 3.630 0 50 KHAA Cn1cc([C@@H](NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)c2ccc(F)cc2)cn1 2325850559 BKNJNMGUXYOBMJ-HNNXBMFYSA-N 515.748 3.890 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)Cc3ccncc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952857411 GEXKADYCUVBXCP-XZWHSSHBSA-N 630.742 3.539 0 50 KHAA Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)NC2=O 1777699043 AIQBYZOTCIQTGW-HXUWFJFHSA-N 542.688 3.949 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cn1ccc3ccccc31)CCCNC(=O)[C@H]1CN(C(=O)c3ncc(F)cc3F)C[C@H]21 1875239936 AKHGHEJBEJXHGE-RPBOFIJWSA-N 617.653 3.606 0 50 KHAA CCOC(=O)CN1C(c2ccccc2)=c2cc(Br)ccc2=N[C@H]1c1cc(OC)c(OC)cc1OC 1875353250 YOORMLASKMDBMH-HHHXNRCGSA-N 539.426 3.829 0 50 KHAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14539644 FXFVYBQJAKGBKO-LOSJGSFVSA-N 512.610 3.692 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150398594 NCAGBNWWHHSGAS-PBAWISNSSA-N 641.677 3.788 0 50 KHAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2 230524815 LKEGXJXRNBALBV-UIOOFZCWSA-N 785.283 3.682 0 50 KHAA in-vitro CCCc1oncc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CC(=O)N(CC)CC(=O)N[C@H]2C1 952856145 NNMHXEGYOVJHSK-XCZPVHLTSA-N 560.651 3.740 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615707089 DSUFOKUYBSMJEO-IZLXSDGUSA-N 574.678 3.651 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccn(C)c2C)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857695751 WJMFXMZHPITQTP-SANMLTNESA-N 621.710 3.841 0 50 KHAA O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H]1CCCN(Cc2cn(-c3cc(Br)ccc3F)nn2)C1 2325843771 PBLOFCMWSATWJG-VKHFVAFNSA-N 602.553 3.908 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccccc2)CC1=O 2356136641 CQIUNSKWCFXRDT-WJOKGBTCSA-N 518.702 3.621 0 50 KHAA COc1cc(OC)c(OC)cc1CN[C@H]1C[C@@H](C(=O)NCCc2ccccc2F)N(Cc2ccccc2)C1 20453694 HBTKZJKFVRZQFD-AHWVRZQESA-N 521.633 3.943 0 50 KHAA CN(c1ccccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O 29046741 POJZIZBONPAWIV-UHFFFAOYSA-N 506.510 3.742 0 50 KHAA in-vitro Cc1cc2nc3s/c(=C\c4cc(I)cc(I)c4O)c(=O)n3c2cc1C 100529301 BQDWRIYNRWFQHX-UUASQNMZSA-N 574.181 3.989 0 50 KHAA COc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc(OC)c1OC 100839229 DZCFGOCLLAXXSL-FNUHDPNESA-N 528.652 3.522 0 50 KHAA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)N1CC[C@](O)(Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1 2325831382 GFIOMUSONIGHQX-BALWLHIASA-N 603.512 3.936 0 50 KHAA Cc1n[nH]c(C)c1[C@@H](C(=O)NC1CCC1)N(C(=O)c1ccc2c(c1)nnn2C)c1cccc(Br)c1CO 2325838905 CHESGFWEZLXAMU-DEOSSOPVSA-N 566.460 3.620 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 2857033 LSILYFNRTYYZPD-UHFFFAOYSA-N 531.656 3.560 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585602 KNPNYQIQHQSTDM-LJAQVGFWSA-N 713.898 3.710 0 50 KHAA biogenic COc1c(O)cc2oc(-c3cc(CC[C@@H](C)CO)c4c(c3)C[C@H](O)C(C)(C)O4)c(OC)c(=O)c2c1O 299817395 AOOXRYIETPBDAU-YJYMSZOUSA-N 500.544 3.524 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3ccc(CS(C)(=O)=O)cn3)C[C@@H]1NC(=O)CC2 952859031 NKFQQOVZEIBEBC-LOSJGSFVSA-N 551.665 3.654 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCCN2CCCCC2=O)CCCNC(=O)c2csc1n2 1800430768 YXANGCXOOMZRPW-NGQVCNFZSA-N 693.896 3.882 0 50 KHAA COC(=O)c1ccc2c(=O)n(Cc3ccccc3Cl)c(SCc3nc(=N)[nH]c(=Nc4ccccc4)[nH]3)nc2c1 2325717144 OIFUHVASWVKIIZ-UHFFFAOYSA-N 560.039 3.940 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 38535713 HCIYZCVSPKOWKO-JOCHJYFZSA-N 521.599 3.544 0 50 KHAA C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O 95670552 YHVHQZYJGWGAKN-ZUWUZHNASA-N 779.983 3.707 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253401478 FQSGRPBPQBKHQG-XWGVYQGASA-N 647.816 3.719 0 50 KHAA biogenic CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCNc1ncccn1 888088473 BIKRDGDGBZIJFA-AZGAKELHSA-N 618.735 3.852 0 50 KHAA CC(C)Cc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)n(C)n1 1615709698 STGVNQRWHLNBLT-DGPALRBDSA-N 587.721 3.732 0 50 KHAA Cc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)c3cn(C)c4ccccc4c3=O)CC2)c1 12036427 LOUPGNQVDOPVHW-UHFFFAOYSA-N 501.587 3.546 0 50 KHAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1Cl 12658703 KEDGJCBCRJDGFW-UHFFFAOYSA-N 500.020 3.893 0 50 KHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1OCC(=O)O 16382379 DRHDIAHNWTUDOH-LJQANCHMSA-N 504.337 3.578 0 50 KHAA Cc1c(C)[n+]([O-])c([C@@H](c2c[nH]nc2-c2ccccc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587414 GRDOBPWEQMJVQS-QFIPXVFZSA-N 500.555 3.761 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)C3(N4CCCC4)CCCC3)CC[C@@H]1OCc1cccc(c1)O2 1616109451 HWHIQUCLDAOUQB-IHLOFXLRSA-N 604.748 3.974 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(CC3COCCOC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772818123 MMVOAXJZWOXXGV-UHFFFAOYSA-N 661.752 3.811 0 50 KHAA CC[C@H](C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1)n1cc(C(C)=O)c2ccccc21 1857674128 SGQQHZYVJFIBOG-HSZRJFAPSA-N 539.032 3.606 0 50 KHAA CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@H](OC(=O)CC)c1ccccc1 2907218 FEJDWHPTZJKODO-AZGAKELHSA-N 507.564 3.803 0 50 KHAA COc1ccc(NC(=O)/C(C#N)=N/Nc2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1Cl 111118856 GKJXHQIDMYUMIB-AWSUPERCSA-N 594.053 3.877 0 50 KHAA CN(C)C(=O)CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 206929752 NXYVYWGXIKADFL-BWKNWUBXSA-N 503.613 3.982 0 50 KHAA Cc1noc(C)c1CN1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1 1704308898 SXZIVWWHPVAEAG-JHIPEVQNSA-N 644.817 3.580 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 1875360365 GLQYIUSBKFDFHD-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N[C@]2(c3ncccn3)CCOC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1 2325899533 JCHLWJUQVFMHOA-WNQQEKRASA-N 687.823 3.586 0 50 KHAA CC(=O)c1cccc(NC(=O)CN(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c1 1115904 DGIMDYZWGMKXIG-UHFFFAOYSA-N 521.595 3.668 0 50 KHAA CCc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)cc1 2802925 XQTSIHBXMNIBOJ-CVDCTZTESA-N 572.690 3.725 0 50 KHAA CCc1cccc(CC)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682397 KSGBJDPBZKJQSQ-RUZDIDTESA-N 541.695 3.514 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCC3(Cn4nc(C)cc4C)CC3)cc(c1)-n1ccnc1-2 1857724912 RUSJHWJRYNNAQT-UHFFFAOYSA-N 540.624 3.580 0 50 KHAA O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1 8687373 PLNRXNZWMSENFG-VWLOTQADSA-N 518.566 3.665 0 50 KHAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2cccc(OC(F)F)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588045 OLEJFOPCMNXYKJ-FQEVSTJZSA-N 500.498 3.972 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(N4CCN(C)CC4)cc3)C[C@@H]1NC(=O)CN(C)C2=O 952861546 ANPFPAQKGFCTDV-IOWSJCHKSA-N 611.743 3.541 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nc4ccc(F)cc4[nH]3)CCN(Cc3ccccc3)CC2)o1 1776111648 JGSQMJQSYSNLBN-UHFFFAOYSA-N 518.589 3.952 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc3c(c2)CCO3)CCNC(=O)COc2ccc(cc2OC)C1 1857703418 LJFGRMUPHKYXRZ-PGUFJCEWSA-N 637.774 3.706 0 50 KHAA Cc1noc(C)c1C(=O)N[C@H]1Cc2ccc(cc2)OC[C@H](CC(C)C)NC(=O)Cn2nc(CC3CC3)nc2[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O 1857703958 XPEUSXVWZJNUBJ-PXNVWZEASA-N 738.890 3.705 0 50 KHAA CCn1cnc2oc(C)c(C(=O)Nc3ccc(NC(=O)c4cnc5cc(OC)ccn45)c(C)c3)c2c1=O 1875328984 WJUIMPXTJYXYDC-UHFFFAOYSA-N 500.515 3.787 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312 20038293 MQEURDQIWDOYMT-GWRMZWRNSA-N 518.978 3.567 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(N(C)C)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 103623536 RFFJGOBINCSFCT-FXZFNGGHSA-N 559.644 3.612 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccc(C)n3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952863229 CSXPWNOZSHFWOH-XZWHSSHBSA-N 630.742 3.918 0 50 KHAA Cc1c(S(=O)(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2cc(F)ccc2OCCNC(=O)C3)sc2ccc(Cl)cc12 1857707716 HPENEWULWXBTQG-ZWKOTPCHSA-N 566.076 3.853 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCN(c4ccncc4C)CC3)cc(c1)-n1ccnc1-2 1857725803 NQWSGXPVHCXIAQ-UHFFFAOYSA-N 552.635 3.612 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(C(F)(F)F)nc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533036 WDWOBGDARTYTGN-HSZRJFAPSA-N 586.615 3.536 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccccc1 714382 SQVOQFSRBILWOM-FCKOQQNDSA-N 514.559 3.757 0 50 KHAA Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1I 1127373 TXTAASHLXXASPX-UHFFFAOYSA-N 543.452 3.901 0 50 KHAA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3cc4c(cc3C)OCO4)c2=O)=N1 409333636 IDALYJZHYIFWMH-GSOQPGDSSA-N 510.999 3.877 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)CCc3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952856887 NWMAZDCEVDEJPC-IOWSJCHKSA-N 644.769 3.929 0 50 KHAA CCCc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CC(=O)N(CC)CC(=O)N[C@H]3C2)no1 952864577 XMSHQUQMVILWMP-NSOVKSMOSA-N 560.651 3.740 0 50 KHAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2cccnc2)no1 1776111751 OGZQTSNNJPTZJH-KRWDZBQOSA-N 516.645 3.864 0 50 KHAA CCOCCC(=O)N1CCCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)C1 1857707033 WZWCBYATACLHEU-UCGGBYDDSA-N 745.874 3.513 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 59768615 YFLUKFBKVLAHSE-UHFFFAOYSA-N 573.693 3.631 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97962750 MMOTVZLWHDGHET-PBAWISNSSA-N 623.687 3.568 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCc3cccnc3)CC[C@@H]1OCc1cccc(c1)O2 952862452 NWJSVOFRYSGSGW-VMPREFPWSA-N 572.662 3.641 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616094588 ZMYVWKFHMWIMDW-SXOMAYOGSA-N 547.677 3.790 0 50 KHAA CC(=O)O[C@@H]1C2=C(O)[C@H]3[C@H](OC(C)=O)[C@H]4[C@H]5[C@H](OC(C)=O)[C@@H](C(O)=C6[C@H](OC(C)=O)c7cc(C)cc(O)c7C(=O)[C@@]653)[C@]24C(=O)c2c(O)cc(C)cc21 2332925091 CZOHKEPYIVXWKN-BRTDMVDZSA-N 714.676 3.995 0 50 KHAA O=C(COc1ccc(-n2cnnn2)cc1)N1CCCCN(C(=O)c2ccco2)CCCOc2cccc(c2)-c2nccn2CC1 2356137074 QOETTYCARKNWMA-UHFFFAOYSA-N 610.675 3.732 0 50 KHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 1128426 SAZMLERCJBHFOF-UHFFFAOYSA-N 514.531 3.526 0 50 KHAA CCOC(=O)C1=C(CSc2nnc(-c3ccnn3C)n2C2CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732296 OSNBYEZZTPBPLY-OAQYLSRUSA-N 507.620 3.709 0 50 KHAA C[C@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 43202463 VWMJHAFYPMOMGF-LURJTMIESA-N 506.297 3.979 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497388 LLIDXSLTGXJBBQ-DGKNVCCWSA-N 647.427 3.684 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)N[C@@H](C)C(N)=O)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443511 XJYNWFATYCJLGJ-NPPFBWRTSA-N 580.634 3.820 0 50 KHAA Cc1nn(CC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)c(=O)c2ccccc12 1857741655 UGLMZJBPVBFPOA-OKJQECNTSA-N 563.743 3.512 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c(OC)c1 1141795 KDWYAXRPOKLRPP-GOSISDBHSA-N 511.600 3.600 0 50 KHAA Cn1ncc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C(=O)N1CCCCC1 2807840 XGSXPBZDUADXNQ-UHFFFAOYSA-N 503.323 3.540 0 50 KHAA CCCCc1ccc(C(=O)N2CCOc3cc(ccc3OC)-c3nccn3CCNC(=O)[C@@H](C(C)C)NC(=O)C2)cc1 1704324439 QKCYBJUPYZEHHZ-GDLZYMKVSA-N 575.710 3.693 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)c1ccccc1-n1cnnc1)CCCC(=O)NC[C@](CC1CC1)(C(=O)NCC1=CCCCC1)C2 2100533214 GBPCGOSGSRZCFH-LDLOPFEMSA-N 711.864 3.769 0 50 KHAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(I)c(OCc2ccccc2)c(OC)c1 1159201 JZFQSKZSICRPRF-GOSISDBHSA-N 508.312 3.680 0 50 KHAA COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1173789 WTDGCMQMXCPUER-UHFFFAOYSA-N 513.572 3.505 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(F)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2704087 SDLQXRBWYCFOLS-UYUFHXMSSA-N 583.641 3.863 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2704621 RVFAMZORCVBKQE-IECPXTFPSA-N 565.651 3.724 0 50 KHAA COc1cc2c(cc1OC)CN(C(=O)[C@@H]1Cc3ccccc3CN1S(=O)(=O)c1ccc(C)cc1)CC2 3105508 QWDOBMNLQNMDIJ-VWLOTQADSA-N 506.624 3.713 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1 8400326 DPSRGDILRKEKRM-ZHZULCJRSA-N 500.374 3.506 0 50 KHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3[nH]c(C)c(C)c3c2)CN1C1CCN(CCc2ccccc2)CC1 12278783 VZECITGRLAAWHI-CUBQBAPOSA-N 502.659 3.838 0 50 KHAA CCOC(=O)C1=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(OCC)cc1 150399193 FGNRYHOADYZFNG-YOIXRZRBSA-N 632.760 3.606 0 50 KHAA CC(C)[C@H](C(=O)O)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150548988 QUABPOUBKCGFJX-SNVBAGLBSA-N 750.834 3.810 0 50 KHAA O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1 200553559 ZYUINFUQPWJZOX-NEKDWFFYSA-N 559.677 3.877 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3c(c2)OCO3)c1O 253496492 GUFRSRQLUSNDOE-LJQANCHMSA-N 517.538 3.760 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc(C(C)(C)C)nc(O)n3)C[C@@H]1NC(=O)CN(C)C2=O 952856152 NYTUTLWTZFMVDN-LOSJGSFVSA-N 587.677 3.582 0 50 KHAA Cc1nc(C)c(CC(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)s1 952862779 DNXJXFNOMPLDTD-VMPREFPWSA-N 620.772 3.554 0 50 KHAA COCCN1CC[C@@H](C(=O)N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC3=O)C1 1857673775 XOYPRXVZHNECHL-MUUNZHRXSA-N 702.805 3.643 0 50 KHAA CCc1nccn1CCC(=O)N1CCCNC(=O)[C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2c2ccc(OC)c(c2)OCC1 1875241490 SRZRLZZYBXTXFA-FTJBHMTQSA-N 608.139 3.781 0 50 KHAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 252694432 KNKLOMDMKABDAR-MLCQCVOFSA-N 517.667 3.661 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCC(C(=O)O)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253412216 QFNWWGJSUVACKS-FIPFOOKPSA-N 595.693 3.623 0 50 KHAA biogenic Cc1c(C)[n+]([O-])c([C@H](c2ccc(OCc3nccn3C)cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587805 LMOGZOQJMRCTPT-RUZDIDTESA-N 544.608 3.683 0 50 KHAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCNc1ncccn1 888088472 BIKRDGDGBZIJFA-AHWVRZQESA-N 618.735 3.852 0 50 KHAA COc1ccc(C(=O)[C@@H](NC2CCN([C@H]3CCc4ccccc4NC3=O)CC2)c2oc(C)cc(=O)c2O)cc1 1776111618 HNUHSMFQPYJJJX-AZGAKELHSA-N 531.609 3.594 0 50 KHAA CS(=O)(=O)c1ccc(CN2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)cc1 1857725729 KALGDMSEWVVLHJ-IRPSRAIASA-N 518.635 3.923 0 50 KHAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)NCCN1CCN(S(=O)(=O)c2cc(C(C)C)c(C)cc2OC)CC1 1875302407 OXDBDACQTSJCST-UHFFFAOYSA-N 581.801 3.852 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc(-c3ccccc3)no1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940195346 NHAGELHZBYGVDG-LJAQVGFWSA-N 648.720 3.982 0 50 KHAA COc1cc(Br)c(/C=c2/s/c(=C\C(=O)C3CC3)n(CC(=O)N3CCC(Cc4ccccc4)CC3)c2=O)cc1OC 2325833868 VJZXCYPPNPFOLF-GXVUISEFSA-N 625.585 3.759 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(OC)cc2)c1C(=O)OCC 651293 JTLIZJSOVKBDRU-NRFANRHFSA-N 539.976 3.671 0 50 KHAA COC(=O)C[C@H](c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O)c1c(-c2ccccc2)nc2sccn12 888089237 PTSGJIQTMSYFDJ-LJQANCHMSA-N 503.584 3.899 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cnn(C(C)C)c3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952856052 FKDFAUJVIGGGBU-NSOVKSMOSA-N 559.667 3.577 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6489326 JATOTANBXWRFEI-WALVNQSHSA-N 514.603 3.969 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(N)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856477 JISDGXFOWHCJCW-NSOVKSMOSA-N 587.677 3.635 0 50 KHAA CCCCCOCC(=O)N([C@H](C(=O)NCCSC)c1cnc2c(c1)COC2)[C@H](COCC)C(C)C 2325839456 UQSATNMIUOVHQH-NOZRDPDXSA-N 509.713 3.729 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccccc1 2987384 RXQJVXJLWTWRFV-FNGUVFISSA-N 513.413 3.569 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 100536041 AIXHWPLLBBKJBU-WLJFKGHSSA-N 604.466 3.729 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CC1 252535923 HEZOOPPGOJHITB-LGHJZYJXSA-N 537.657 3.968 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCn3c(O)nc4ccccc43)C[C@@H]21 1875242692 XTBQKNYQLUAZAP-RBBKRZOGSA-N 542.592 3.696 0 50 KHAA COc1cc(OC)c(NS(=O)(=O)c2cccc(C(=O)OCc3nnc4n(C)c(=O)c5cc(C)ccc5n34)c2)cc1Cl 1875351030 ITSBSKZYJAEZFY-UHFFFAOYSA-N 598.037 3.718 0 50 KHAA COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)N[C@@H]3CCN(c4cc(O)ncn4)C3)c1)oc1ccccc12 1875351163 MXTSQBUJXGOBLX-GOSISDBHSA-N 559.604 3.900 0 50 KHAA CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C2 95607411 SVHJCTSSYQPWEV-VSJLXWSYSA-N 794.671 3.991 0 50 KHAA biogenic,in-vitro COc1ccc([C@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090871 YFEHAEAVCAIZHF-KRWDZBQOSA-N 507.495 3.947 0 50 KHAA Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2c[nH]nc2-c2ccccc2)CCCN3C(=O)c2ccccc2)no1 1704316652 YXFVYUZSWFOSIH-JDXGNMNLSA-N 609.731 3.901 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1onc3ncccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857701187 FXQHFMWVXSFXPR-DKHIBMLPSA-N 749.873 3.628 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2NC1(C)C 59824359 WESGZSGVSDERCN-UHFFFAOYSA-N 579.674 3.691 0 50 KHAA Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)C[C@H]2C)c1 245343650 VCYXWCSGHJRLKN-NPFVIJTESA-N 519.092 3.680 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(F)cc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1775981586 MGTLKAPKDYXHSV-JGCGQSQUSA-N 632.129 3.927 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2c(C)cc(C)n(CC)c2=O)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857690587 FZGKDVDUIRUFSZ-MHZLTWQESA-N 677.774 3.992 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)Cc1csc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857740847 PJFLLEGIDKYPCD-KVGVVZOZSA-N 742.947 3.786 0 50 KHAA COc1cc(Cl)cc2cc(C(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3ccc(C)c(c3)OCCNC(=O)C4)oc12 1857741674 XIZVSSUJYVLUGT-VQTJNVASSA-N 525.989 3.705 0 50 KHAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)Cc3ccsc3)c(N3CCOCC3)nc2c1 11871466 DYMRYWRIQUFRTK-UHFFFAOYSA-N 522.671 3.725 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(OC)ccc2N(C(=O)CN2C(=O)c3ccccc3C2=O)C1(C)C 150393382 LTDAJYDRSKDXGO-UHFFFAOYSA-N 766.828 3.909 0 50 KHAA 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 169357064 RCINICONZNJXQF-LYTKHFMESA-N 853.918 3.736 0 50 KHAA biogenic,in-vitro CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3cc(CC(C)C)nc(O)n3)CC[C@H]1OCc1cccc(c1)O2 952868569 CFESXZSMQZTAIF-URLMMPGGSA-N 617.703 3.573 0 50 KHAA C[C@@H](NC(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C)[C@H](O)c1ccc(Br)cc1 1875352130 UURLKRPAOWXKGY-QRQCRPRQSA-N 516.440 3.873 0 50 KHAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nc(=O)cc(N)n2CCc2ccccc2)nc1C 12418492 AISCUGVPNINJBA-MRXNPFEDSA-N 501.634 3.519 0 50 KHAA C[C@@]1(C2=NO[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1 221558305 PBCOIJSATMQQKO-LRAJWGHMSA-N 606.776 3.663 0 50 KHAA C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)C(C)(C)C=C[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O 253683239 MBIDOILZBVMYQI-RHUCELQXSA-N 699.750 3.793 0 50 KHAA biogenic CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCCCNC(=O)[C@@H](C)NC1=O 1704318578 OJWHAZMGOCWUKB-HCHQQDLUSA-N 722.887 3.743 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1c(C)nn3c(C)cc(C)nc13)C2 1772713685 ONYVZOVSLYLASO-AREMUKBSSA-N 613.719 3.650 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2ccccc2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818557 UQBUJLHHRXYRPD-NVQXNPDNSA-N 600.701 3.544 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(CC2=Cc3ccccc3OC2)CCNC(=O)COc2cc(ccc2OC)C1 1857706696 NMVYRVLUFIPRFP-PGUFJCEWSA-N 619.759 3.770 0 50 KHAA CN[C@@H](Cc1ccc(F)cc1)c1cn(CC2(O)CCN(C(=O)c3cc4cc(Cl)ccc4n3C)CC2)nn1 2325861341 NETSWPHSHDCZMT-QFIPXVFZSA-N 525.028 3.733 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2070814 VONDJZVQGJLFTP-WQLLJXGDSA-N 561.841 3.943 0 50 KHAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(I)cc3C)n2C)cc1 2841044 WBZDEZTWGSPGNV-UHFFFAOYSA-N 535.411 3.697 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@@H](C)c5ccco5)C4)c3C2=O)n1 12157477 KJXBVSUDGZLGEK-SFTDATJTSA-N 503.603 3.825 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 14994982 OLCJRSWPXTUZJD-LJAQVGFWSA-N 526.681 3.901 0 50 KHAA CCn1cc(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)c(C(=O)NC2CCCCC2)n1 20606501 SNDLIZFQYPMRIA-UHFFFAOYSA-N 517.638 3.825 0 50 KHAA COc1ccc([C@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 59586840 QSHKVRNFZUAXGP-QFIPXVFZSA-N 575.407 3.752 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(N[C@H](C)CSC)cc12 14532710 YKSMWJXCQPRIHG-MRXNPFEDSA-N 500.621 3.823 0 50 KHAA CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1 24811973 OUKYUETWWIPKQR-UHFFFAOYSA-N 542.036 3.940 0 50 KHAA investigational COc1ccc(CO[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](OC)CO[C@H](Sc4ccccc4)[C@@H]3OC)[C@H](OC)[C@H]2OC)cc1 257356272 HEMGOLCDXSTGKQ-BPZZJYMJSA-N 564.697 3.919 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cncs3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952869698 NEAPKECVIXOHHG-IZZNHLLZSA-N 622.744 3.671 0 50 KHAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCCN(C(=O)c3nn(C)c4ccccc34)CC(=O)N[C@H]2C1 2100532896 JDAZGSOEIPRBPH-IZLXSDGUSA-N 598.704 3.537 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063853 BLHLUAALQYKSLQ-FEYWKWKCSA-N 536.053 3.969 0 50 KHAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1 12149735 XNXWQBJXNDHKGU-QHCPKHFHSA-N 505.571 3.630 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3OC)CC2)Cc2ccccc2)cc1C 16393995 PITFBZIMJCNHEY-UHFFFAOYSA-N 523.655 3.552 0 50 KHAA O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 101537382 RRXZVGQUXUQKFP-JOCHJYFZSA-N 554.477 3.696 0 50 KHAA CCOC(=O)C[C@@H]1C(=O)[C@@H](CC(=O)OCC)[C@H]2N[C@H]1c1ccccc1OCCOCCOc1ccccc12 245254603 ATUVYQJPDSLKFI-MPPVQRIUSA-N 525.598 3.568 0 50 KHAA COC(=O)CN[C@H](c1cccc(Cl)c1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 253430545 FHYXRBHOOLCUAS-HSZRJFAPSA-N 524.843 3.615 0 50 KHAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2sccc2S(C)(=O)=O)NC(=O)N1Cc1nccs1 1875322487 VCCZJWKODNQGFQ-IBGZPJMESA-N 503.627 3.892 0 50 KHAA COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)N[C@H]3CCN(c4cc(O)ncn4)C3)c1)oc1ccccc12 1875351164 MXTSQBUJXGOBLX-SFHVURJKSA-N 559.604 3.900 0 50 KHAA C[C@@H](NC(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C)[C@@H](O)c1ccc(Br)cc1 1875352127 UURLKRPAOWXKGY-IVZQSRNASA-N 516.440 3.873 0 50 KHAA COc1cncc(-c2cn([C@@H](CCC(N)=O)C(=O)N(C)[C@@H](C)c3ccc(-n4cnc5ccccc54)cc3)nn2)c1 2325842913 MVMIUAAMWWUCFC-PPHZAIPVSA-N 538.612 3.714 0 50 KHAA O=C([C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386916 WDFFNWMSDVKUTC-ZAQUEYBZSA-N 816.908 3.539 0 50 KHAA O=C1CN(C(=O)c2ccncc2Cl)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)CC1CCCC1)C[C@@H]32 1875240519 WLWVOEFDNQWHIY-YUDQIZAISA-N 567.086 3.661 0 50 KHAA O=C1CC[C@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)[C@@H](Cc5ccccc5)Cc5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1 2325899650 PKUUJTCZDVYHIF-CUNXSJBXSA-N 617.077 3.631 0 50 KHAA Cn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccc(Br)cc4)CS3)nc21 670417516 IUSWTWGHMSJDLB-UHFFFAOYSA-N 526.445 3.994 0 50 KHAA CCOC(=O)Cc1nnc(NC(=O)CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)s1 8846771 XLHRQIMKNMOLPR-UHFFFAOYSA-N 519.612 3.716 0 50 KHAA CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1c(Br)cc(Br)cc1Br 150567668 DIFAYINEHQSJSL-OAHLLOKOSA-N 672.172 3.787 0 50 KHAA CC(=O)O[C@@H]1C(=O)[C@@]2(C)[C@@H]([C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@]1(OC(C)=O)CO[C@H]1C[C@H]2O 242648589 RCINICONZNJXQF-VDIWWZDXSA-N 853.918 3.736 0 50 KHAA biogenic COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470895 HSYYSBZSYDWKDQ-GOSISDBHSA-N 520.538 3.762 0 50 KHAA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCN(c2cccc(Cl)c2)CC1 2881911 UZNQIAFLRUMVDC-QGZVFWFLSA-N 526.884 3.852 0 50 KHAA CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 8682436 HTNMCGNJDZIVGY-UHFFFAOYSA-N 594.111 3.594 0 50 KHAA CCn1cc(NC(=S)NC(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)c(C(=O)Nc2ccccc2)n1 20586399 LARLIBLQAPZNNV-QXMHVHEDSA-N 509.588 3.708 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)cc(OC)c1OCC[C@@H]1CCCN1C 102661926 MLXDWOPCJIQSCD-RDPSFJRHSA-N 581.682 3.705 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)Cc3cc(C)no3)CCCNC2=O)N(C(=O)CCc2c[nH]c3ccccc23)C1 1704315716 CAQJHRGFABSHBT-IZEXYCQBSA-N 684.794 3.555 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CCN1CCCCC1=O)CCCC(=O)N[C@H]2Cc1ccccc1 1772816851 DJSZTJIVFRAMDO-QCDSWUKFSA-N 691.855 3.721 0 50 KHAA COCC1(C(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3ccc(c(OC)c3)CNC(=O)[C@H](C)NC(=O)[C@H](CCc3ccccc3)NC(=O)C2)CC1 1857703748 YFLRAUFNJLIFRU-UCGGBYDDSA-N 757.885 3.513 0 50 KHAA Cc1nn(CCC(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)c(C)c1C 2356135699 PCQVEMILGNGQGV-KBEBOQJUSA-N 640.811 3.552 0 50 KHAA O=C(CS[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O)Nc1ccc(Cl)cc1 811205 GTJOJUDIMDLHON-OAHLLOKOSA-N 500.745 3.948 0 50 KHAA COC(=O)c1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1C 2855486 HNSFAXCFBPYHOZ-UHFFFAOYSA-N 512.584 3.941 0 50 KHAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 2876800 UUZJJBCFCUKVJW-UHFFFAOYSA-N 504.992 3.896 0 50 KHAA Cc1nn([C@H](C)CC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)c1Br 2884553 YTKJNRYICPEWKT-MRXNPFEDSA-N 519.465 3.900 0 50 KHAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19790686 NSODTIBRLQHEEU-YNNKJJCMSA-N 521.702 3.892 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 34798790 YEKOXMAUWNLUSF-WLGHQHAYSA-N 506.624 3.939 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252570361 WNEJFIBMSCCHBS-GDLZYMKVSA-N 643.785 3.837 0 50 KHAA COCC1(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CCC1 1772816823 CLSYRUQGMKQJLS-NVQXNPDNSA-N 652.843 3.906 0 50 KHAA CCOCCC(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817056 FQWPVHZOKXXYHY-LVXARBLLSA-N 626.805 3.515 0 50 KHAA Cc1cc2occ(CC(=O)N3CCCNC(=O)CN(C)C(=O)c4nn(C)c5c4C[C@@H](CC5)N(CCC(C)C)C(=O)C3)c2cc1Cl 1857740222 DVUMDAWTRSKIES-HSZRJFAPSA-N 639.197 3.523 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 59603045 UQKIYBUVWGNAOZ-UHFFFAOYSA-N 535.544 3.916 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(C)cc1 101126081 QVMFUNWXHFCFAW-RQLGBQGVSA-N 555.450 3.795 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253409951 MQZMUHRXNFXHLZ-VWLOTQADSA-N 582.742 3.903 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC3CCN(C(=O)C4CC4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088339 NILBIJARBMDZMM-HVNZXBJASA-N 634.774 3.817 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cccc3cc[nH]c23)CCNC(=O)COc2cc(ccc2OC)C1 1775980915 LCPOTIBSQTWUSY-UUWRZZSWSA-N 618.731 3.616 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(-c3ccccc3F)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387183 SNPPTNDOEPEIII-UHFFFAOYSA-N 505.575 3.761 0 50 KHAA Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CCn3c(=O)nc(O)c4ccccc43)ccc2C)c(C)c1 1875256384 JMLORLCAUULERQ-UHFFFAOYSA-N 506.584 3.857 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 1212235 PRJFWJDJTYZWHK-BXBOZWQASA-N 507.793 3.807 0 50 KHAA CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)sc2c1CCCC2 59596354 WCRFVXIQBPGADG-UHFFFAOYSA-N 541.699 3.947 0 50 KHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1 100208860 BCTXCNJYKJPUDZ-UHFFFAOYSA-N 528.472 3.989 0 50 KHAA Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Br)c(C)c3)[C@@H](C)C2)ccc1Br 222051806 DGPPHBOUNZKYNF-HNNXBMFYSA-N 566.337 3.912 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)cc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952865326 WGEUXBLNCYZBDA-IZEXYCQBSA-N 601.700 3.743 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)Cc3cccs3)CC(=O)N1CC2 1704322736 NZXRRAJDCNBGDT-LJAQVGFWSA-N 536.650 3.720 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(OC(C)C)cc2)CCNC(=O)COc2cc(ccc2OC)C1 1775983767 AXFVPYTXTJYFKX-DHUJRADRSA-N 637.774 3.922 0 50 KHAA O=C(Nc1cnn(-c2ccccc2)n1)C(=O)N1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)CC1 1875353597 ZELNTQVDFPXJQI-UHFFFAOYSA-N 520.391 3.765 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H](C)c4ccc(F)cc4)CC3)cc21 1443367 FNPRBBHKPQWLSO-OAHLLOKOSA-N 500.571 3.756 0 50 KHAA O=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1 13829374 KDQKMUCWBRINRA-IAGONARPSA-N 504.594 3.690 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 150363614 XQYGXXQKZPMKEH-NWKGEQBZSA-N 650.491 3.524 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2c[nH]nc2-c2cccs2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533200 FQWJMLPUZIIBNP-XMMPIXPASA-N 589.722 3.574 0 50 KHAA CN=c1nc(SC)c(-c2cc(NC(=O)Cn3c(=O)cc(C)c4ccccc43)ccc2CC(C)(C)O)c[nH]1 2325901106 UJDKBNXCGAOUSZ-UHFFFAOYSA-N 517.655 3.905 0 50 KHAA C[C@@H](c1ccncc1)N(C)C(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(S(=O)(=O)N(C)C)c1 14749214 UCVWIPXSYIWGED-SFHVURJKSA-N 510.616 3.548 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252694567 MKUWTLUBAZBQTF-MLCQCVOFSA-N 517.667 3.661 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(F)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496560 PAFHLIINCROBCY-GOSISDBHSA-N 528.533 3.673 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCc3n[nH]c4c3CCCC4)C[C@@H]1NC(=O)CN(C)C2=O 952856383 ANGIVNHGBFPEQA-URLMMPGGSA-N 585.705 3.710 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)Cc3ccc4c(c3)OCO4)CC[C@H]1OCc1cccc(c1)O2 952863582 XLVOKJGZIUROEI-WUFINQPMSA-N 601.656 3.537 0 50 KHAA CC1CCN(CC(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)CC1 1772817268 AOHRYNFANHEOPY-OUTSHDOLSA-N 665.886 3.821 0 50 KHAA CNc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 1875350252 GKPDIAZKFCXLEZ-UHFFFAOYSA-N 583.063 3.595 0 50 KHAA O=C(Cc1csc(NC(=O)c2ccccc2I)n1)N[C@H](CO)[C@H]1CCc2ccccc21 2325861317 MMSBHJZDNHXQSC-FXAWDEMLSA-N 547.418 3.750 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 16700383 LESLQPRYIPPJCN-FJWZAKCXSA-N 512.653 3.903 0 50 KHAA COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)cc1 96101540 BKMVKMSOLBJIRL-UHFFFAOYSA-N 521.017 3.774 0 50 KHAA CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C([C@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)=NO[C@H]2C1=O 147006182 UOIZHPBMVCRLQB-ARGWCVDVSA-N 592.749 3.602 0 50 KHAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@H](Oc3ccccc3)[C@H]2/C=C/c2ccccc2)O1 253390528 SIJCESLFPDXFCO-XVDDVCQLSA-N 507.583 3.755 0 50 KHAA C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)[C@H](CCC[C@]56CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]5(O)C6)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@@H]1O 670420049 YSSVAEDGJWDCGZ-KEGFQJNDSA-N 778.977 3.782 0 50 KHAA Cc1cnc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cn1 1772817635 GRFVYNLKKVAGOK-LVXARBLLSA-N 646.799 3.501 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)CCC(F)(F)F)CCCCNC2=O 1857688785 DMFAMZLSKYKHLT-MUUNZHRXSA-N 636.668 3.948 0 50 KHAA O=C(N[C@H](COc1ccccc1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O 1875343728 SIHWPDXMTCMFER-ISKFKSNPSA-N 506.580 3.560 0 50 KHAA CN1C[C@H]2CCN(C2)C(=O)c2cccc(c2)S(=O)(=O)N(c2ccc(Cl)cc2)CC=CC[C@]2(CCCN2)C1=O 2325894055 RPGOWXNSDCOFHE-PIKZIKFNSA-N 557.116 3.538 0 50 KHAA CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc21 44139529 OIHJZEHYXKPBMP-UHFFFAOYSA-N 513.841 3.534 0 50 KHAA COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@H](N1CCOCC1)CC2 207616024 LAJAFFLJAJMYLK-YZFXMJSPSA-N 539.080 3.550 0 50 KHAA CN1CCCN(C(=O)CC[C@@H]2CN(C3Cc4ccccc4C3)CC[C@@H]2N2CCN(c3ccccc3F)CC2)CC1 211252219 FJPDGNLVUBEKST-MVSFAKPFSA-N 547.763 3.750 0 50 KHAA COc1cc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471009 JZVFTAWGDYCWKJ-GOSISDBHSA-N 517.490 3.803 0 50 KHAA Cc1c(C)[n+]([O-])c([C@@H](c2cccc(Oc3ncccn3)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587919 MVHHVBWEJXHZST-QHCPKHFHSA-N 528.565 3.953 0 50 KHAA CN[C@@H](C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@@H](CC(C)C)NC(=O)CCC1 2084381584 YJCBSEOXCWPSDG-QTJGBDASSA-N 653.875 3.867 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(F)cc1 2107549 UUHVDKLPINKQBB-LWUPDDLQSA-N 516.598 3.740 0 50 KHAA COc1ccccc1-c1ccc(C(=O)N[C@H]2CCCCNC2=O)c(N2CCN(c3ccccc3F)CC2)n1 15069618 BJYSYNAZOIFBDN-DEOSSOPVSA-N 517.605 3.621 0 50 KHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19898292 BSJQWSCBLGKGEA-IZZNHLLZSA-N 515.566 3.612 0 50 KHAA CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)ccc1OC(C)=O 100840044 GWEZKZJNRPWOFG-JAYSWQADSA-N 534.634 3.758 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3c(C)nc4ncccn34)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952856846 SPDDDTIHAVUMBB-WUFINQPMSA-N 628.730 3.607 0 50 KHAA COC(=O)COc1cc(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)ccc1OC 1776111848 SXNREXBVDZPZEL-UHFFFAOYSA-N 508.483 3.653 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCC[C@@H]3CCn3ccnc3)cc(c1)-n1ccnc1-2 1857726123 XMMHGSRORAXFND-XMMPIXPASA-N 540.624 3.838 0 50 KHAA COc1cc2ccc1Oc1cc(ccc1O)CCC(=O)N[C@H](C)C(=O)N1C[C@@H](NC(=O)c3ccccc3)C[C@H]1C(=O)NCc1nc-2oc1C 2356134197 CSVGCNAGBHXBGG-RAHIQWLESA-N 667.719 3.623 0 50 KHAA Cc1ccc(C2(C(=O)N3CC[C@@H]4Oc5ccc(cc5)CNC(=O)COc5cc(ccc5C)C(=O)N[C@H]4C3)CC2)cc1 2356160037 AAHQOUFXNYYMCK-NSOVKSMOSA-N 553.659 3.822 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccc4c(c3)OCO4)C[C@@H]1NC(=O)CN(C)C2 952865916 VHRUUDGQJDACSU-OUTSHDOLSA-N 531.609 3.547 0 50 KHAA CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2nc3cccnc3s2)CC1 1875351452 WPZLMOFDTOVLFO-GOSISDBHSA-N 560.554 3.747 0 50 KHAA O=C(N[C@H]1C[C@@H](C(=O)N[C@H](C(=O)N=c2cc[nH][nH]2)c2ccccc2)C1)c1cncc(-n2cc(Cn3c4ccccc4c4ccccc43)nn2)c1 2325832512 KBRFCULSYDYAII-GXZCNOBISA-N 664.730 3.968 0 50 KHAA CC(=O)Nc1cccc(Cn2c(=O)/c(=C/c3ccc(OCCO)cc3Br)s/c2=C/C(=O)c2ccccc2C)c1 2325838739 YJLOSKUYTQNIMX-PUONMYCCSA-N 607.526 3.851 0 50 KHAA CCOc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 16474496 MTJABRJLWUSKDL-UHFFFAOYSA-N 516.591 3.796 0 50 KHAA COC(=O)c1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090496 DJEQVHFRSSLUSC-HPUDTIQQSA-N 622.030 3.625 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)Cc1noc3ccccc13)CCNC(=O)CC2 1857724197 PKYPYAWTUXGGHY-AREMUKBSSA-N 612.683 3.976 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)c1cccc3cc[nH]c13)CCNC2=O 1875241119 OHLBFDAOIXWPHU-OAQYLSRUSA-N 607.671 3.577 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(Cc1c(C)noc1C)CCN(C(=O)Cn1nc(C)cc1C)CCC(=O)NC[C@H]1CCCN3C1 2100532987 RITJCUKJVGJECY-HHHXNRCGSA-N 702.857 3.946 0 50 KHAA O=C(Nc1cccc2ccccc12)c1ncn2c(=O)c3c(C(=O)Nc4cccc5ccccc45)ncn3c(=O)c12 1515874 QIJIWAGPHCRLAT-UHFFFAOYSA-N 526.512 3.951 0 50 KHAA CCOC(=O)C1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(CC3CCCCC3)C4=O)CC2)CC1 11786020 XHFQVEXMZVSBTQ-UHFFFAOYSA-N 509.647 3.881 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2cccc3nsnc23)ccc1OCCc1scnc1C 102455908 OUWKFQLKUFNWBK-FQEVSTJZSA-N 587.749 3.946 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCN(C(=O)c2ccc3nc(C)c(C)nc3c2)CCNC(=O)c2ccc(OC)c(c2)Oc2cc(F)cc(c2)CNC1=O 1857699651 XOAMBAWQNAFXFY-NWZBDINESA-N 799.901 3.865 0 50 KHAA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CC[C@](O)(Cn2cc(-c3cc(F)c(Br)c(F)c3N)nn2)C1 2325831385 GFIOMUSONIGHQX-YHGPEZAFSA-N 603.512 3.936 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1ccc(-n3nc(C)cc3C)cc1)CCCNC2=O 2356138629 PHOJLMWQNGBGQU-HKBQPEDESA-N 642.761 3.566 0 50 KHAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 2852486 HZUJYHBSSDQNIE-UHFFFAOYSA-N 527.574 3.571 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(C/C(C)=C/c3ccccc3)C2)nn1 14997565 QHJMDSZUJJNWOI-YGQUFRLJSA-N 512.614 3.624 0 50 KHAA COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2 59596004 KTRHRMTVFMAAJE-UHFFFAOYSA-N 530.327 3.620 0 50 KHAA COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC 169365782 KFDDPVMIQMFHBI-CEXYNNIJSA-N 578.662 3.919 0 50 KHAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC2)cc1 1704321650 DSEBRDDKPDJSJS-XBASIVPDSA-N 735.886 3.663 0 50 KHAA Cc1ccccc1C1(Cn2c([C@@H]3COCCO3)nnc2N2CCN(Cc3ccc(Cl)cc3)C(=O)C2)CC1 1875346449 DTPYBZYVPNPIMY-DEOSSOPVSA-N 522.049 3.908 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3ccccc3OC(F)(F)F)C[C@@H]1NC2=O 2356160534 WVKMNNSHKKPVAZ-LADGPHEKSA-N 599.562 3.695 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC 680277 ILSLACGOSSTXKV-PNZYDNNZSA-N 517.607 3.605 0 50 KHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2 1118215 CTIISMCEUCIORX-UHFFFAOYSA-N 509.422 3.818 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 34798791 YEKOXMAUWNLUSF-NLZIUFDSSA-N 506.624 3.939 0 50 KHAA COc1ccc([C@@H]2C(C(=O)Nc3ccc(I)cc3)=C(C)Nc3nc(CCCO)nn32)cc1OC 59586844 QSHKVRNFZUAXGP-JOCHJYFZSA-N 575.407 3.752 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252532990 FQMZMMLPXKWZAA-NOZRDPDXSA-N 567.683 3.548 0 50 KHAA COC(=O)C1CCN(C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)CC1 253398495 CELGPXUUZWCVOB-OUTSHDOLSA-N 609.720 3.711 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496596 VQDFFFGJCWLQFV-IBGZPJMESA-N 540.569 3.542 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NC[C@@H]3COc4ccccc4O3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585554 JZJUNJLBWRNQGJ-VNZMSGEBSA-N 603.672 3.620 0 50 KHAA biogenic C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)[C@H](CCC[C@]56CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]5(O)C6)C4)O[C@@H]3C)O[C@@H]2C)C[C@@H](O)[C@H]1O 670420047 YSSVAEDGJWDCGZ-AZOFPRBQSA-N 778.977 3.782 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)cc2)C[C@@H]1C 888088948 ZJOAPWZDBPOHGY-DPEGQYJJSA-N 579.993 3.544 0 50 KHAA C[C@H](OC(=O)CNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)Nc1ncnc2[nH]cnc12 1875256680 PZBVTYQXAPXUIA-AWEZNQCLSA-N 529.944 3.522 0 50 KHAA Cc1ccc(-n2nc(C(=O)N3C[C@H](C)N(Cc4cn(-c5ccc(Br)c(Cl)c5)nn4)[C@H](C)C3)c(O)cc2=O)cc1 2325846587 KMHHGORKBPDGAQ-HDICACEKSA-N 612.916 3.978 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccc[nH]1)CC(=O)N[C@H]2C(C)C 2356139276 VMGRCXHPWPFROA-JYMRHQFYSA-N 617.732 3.569 0 50 KHAA CSCC[C@@H]1N[C@]2(C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 141405656 OQKYSKQSCSKLKF-GOFRPNEHSA-N 568.699 3.702 0 50 KHAA C[C@@H]1CCCN(CN2C(=O)C3(OCC4(CO3)COC3(OC4)C(=O)N(CN4CCC[C@@H](C)C4)c4ccccc43)c3ccccc32)C1 226471336 ARTZRUDETGRHGI-DRBOKDGZSA-N 616.759 3.844 0 50 KHAA C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)C[C@@H]3CC[C@]23O[C@@]32CC[C@@H](C(C)=O)[C@@]2(C)[C@@H]1OC(C)=O 255253092 OHDJGUWKOIBIKY-SGFNNURDSA-N 792.960 3.941 0 50 KHAA biogenic,in-vitro COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cscn3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615704305 DWNUGNKREZDKCI-VPUSJEBWSA-N 622.744 3.671 0 50 KHAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)sc2c1CCCC2 1117871 SRYCRRPFLIWPCB-UHFFFAOYSA-N 513.037 3.730 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2875667 WEDADZYYKCNSBX-UHFFFAOYSA-N 514.032 3.890 0 50 KHAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415112 UAWOKHDTIZDFHQ-RNJDCESWSA-N 537.705 3.541 0 50 KHAA Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857698022 DZTOAEBYBFEMIG-XMMPIXPASA-N 518.662 3.689 0 50 KHAA COCC[C@]1(C(=O)NCCCN2CCCC2=O)CNC(=O)CCCN(C(=O)c2cc3ccccc3s2)CCCNC(=O)COc2ccc(cc2)C1 1940193651 ZGYSWFUXMCEUDF-KXQOOQHDSA-N 719.905 3.533 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc(CN)c2)CCCNC(=O)c2csc1n2 2084376152 QYCDAZCFCPUWOI-YWEHKCAJSA-N 659.838 3.861 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 632651 JSWLXPXWQVPLQF-WLGHQHAYSA-N 514.559 3.529 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(I)cc1 1109119 KQYRZWBIYVGKDR-UHFFFAOYSA-N 500.358 3.530 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2912381 LDLHTPJSBJQPJY-YOGOOIESSA-N 517.390 3.834 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)Cc5ccsc5)C4)c3C2=O)n1 11911342 RYZMXAGHAYOSDD-NRFANRHFSA-N 505.644 3.733 0 50 KHAA COc1ccccc1-c1ccc(C(=O)NCCCN2CCOCC2)c(N2CCN(c3ccccc3F)CC2)n1 20912417 KPUBRYSZBDRYBV-UHFFFAOYSA-N 533.648 3.675 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838221 YZJIEXFYEUCCMP-AQIZGWBQSA-N 534.634 3.640 0 50 KHAA Cc1c2c(=O)n(-c3nc4ccccc4s3)n(CC(=O)Nc3ccc(Br)cc3)c2cc(=O)n1CCCN1CCOCC1 150350718 WSCROLIQNBDMMN-UHFFFAOYSA-N 637.560 3.996 0 50 KHAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(OC(F)F)cc3)C[C@@H]2c2ccccc2)C(=O)N1c1ccccc1 226728326 DDNBIKIMHZHHII-GPXOXTDOSA-N 544.518 3.959 0 50 KHAA COc1cnc(C)cc1C(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)c2nc(cs2)C(=O)N[C@H](Cc2ccccc2)C1 2356136449 VIAHGXSZRRDKKO-XCIGCYOISA-N 673.796 3.953 0 50 KHAA Cc1ccccc1C(=O)N1CCC(C(=O)N2CCCCN[C@@H](c3ccccc3)CC(=O)NCCC2)CC1 2356162093 XHEFHPNSGYYLPM-HHHXNRCGSA-N 504.675 3.697 0 50 KHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)c1 1133227 UTVOXBFEVQSTLR-UHFFFAOYSA-N 502.523 3.818 0 50 KHAA CCc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)cc1 2802922 XQTSIHBXMNIBOJ-AUSIDOKSSA-N 572.690 3.725 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1OC 2841072 HPUJAXATHIRHOP-UHFFFAOYSA-N 524.628 3.617 0 50 KHAA COc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)c(OC)c1 20168518 PCYDSOIUAIZFEY-QFIPXVFZSA-N 504.631 3.614 0 50 KHAA C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 36476452 QBYYWPMYAPYVGF-DMPWYTOCSA-N 512.559 3.823 0 50 KHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)NCCc5ccccc5F)C4)c3C2=O)CCO1 39359963 METGDJBUEGSLHG-LEWJYISDSA-N 507.606 3.955 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C(C)C 150341961 ORFNVPGICPYLJV-YTVPMEHESA-N 925.178 3.828 0 50 KHAA investigational CCc1nc(C)c(C(=O)N2CC[C@]34C(=O)N(CC(=O)N(C)CCCOc5cccc(c5)[C@H]23)c2ccccc24)o1 952864649 KVFIISZYBRVPKZ-BHBYDHKZSA-N 528.609 3.658 0 50 KHAA CCN1CCN(C(=O)c2cccc3c2OCCO3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725628 GNDZRKKTGROPNM-HSZRJFAPSA-N 647.773 3.732 0 50 KHAA O=C(NCCCO[C@H]1CCOC1)C(=O)Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1 1875352847 RMEBLVGVJKFWJW-KRWDZBQOSA-N 504.406 3.976 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1cc[nH]c1)CC(=O)N[C@H]2C(C)C 2356133779 CQRHXWZAYWRBTM-KPCPBYSCSA-N 617.732 3.569 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCCNC(=O)[C@]2(CCCc3ccccc32)NC(=O)CN(CCC(C)C)C(=O)C1 2356139494 YWYFXFSJARQJNM-UUWRZZSWSA-N 606.812 3.676 0 50 KHAA O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc2)cc1 990552 WJLGWMMPWSLLMN-UHFFFAOYSA-N 560.518 3.757 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1OC 2185624 WLKIECJOWOPIDL-VEOZPNHKSA-N 542.613 3.658 0 50 KHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1OC 12382620 HOLVEWXPECNKCC-UHFFFAOYSA-N 511.600 3.919 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(Cc2cccc(C)n2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704313056 LIKUAXKOMWXGJL-DWGXZPSZSA-N 670.855 3.688 0 50 KHAA Cc1nc(CC(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cs1 1857711567 HCEPHTBXCINBJT-GQKBUPLISA-N 502.725 3.801 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)CCc3c(C)nn(C)c3C)C[C@H]1C(=O)NCc1nc-2oc1C 2356134849 FVAYADVLRHSCID-IGKIAQTJSA-N 656.740 3.788 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(C3CCN(C)CC3)C2)cc1 11965178 UCKGRGUZWGYKSQ-SQHAQQRYSA-N 512.695 3.812 0 50 KHAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)c2ccccc21 100857939 ZCXYXKASNCJPGG-QQYUXEJHSA-N 541.654 3.777 0 50 KHAA CCc1ocnc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3OC)CCC(=O)N(CCCOC)CC(=O)N[C@@H]2C1 1616107502 KEYLDHMGNBJKPS-IAPPQJPRSA-N 634.730 3.765 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCn3nccc3C)C[C@H]1NC(=O)CC2 1616110671 OAWBFPPBYXNRFW-RPBOFIJWSA-N 518.614 3.631 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3csc(N4CCCC4)n3)cc(c1)-n1ccnc1-2 1857726058 VIGJAEGEUMOOJZ-UHFFFAOYSA-N 544.637 3.543 0 50 KHAA O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1 3830930 MFZCIDXOLLEMOO-UHFFFAOYSA-N 810.732 3.724 0 50 KHAA in-vitro CC(=O)c1cc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1OC(=O)CCCN1C(=O)c2ccccc2C1=O 6163138 FEGUBVHEOGHYTD-UHFFFAOYSA-N 582.565 3.853 0 50 KHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)c(Br)cc1OCCO 16361296 KDPZTVKVVOTJOE-LJQANCHMSA-N 510.772 3.749 0 50 KHAA O=C(NCCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 97965922 UKZDILQBRQEGCV-HJVIKEODSA-N 646.656 3.618 0 50 KHAA Cc1c([C@H]2C[C@H](S(C)(=O)=O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 101132682 VFSVHGWTCZHONE-CYXNTTPDSA-N 546.645 3.624 0 50 KHAA CCOC(=O)N1CCN(C(=O)[C@@H]2[C@H]3C=C[C@@]4(CN([C@H](c5ccc(Cl)cc5Cl)c5nnnn5-c5c(C)cccc5C)C(=O)[C@H]24)O3)CC1 245242292 XXYCGVNNGXOORK-NFQBVPAZSA-N 666.566 3.758 0 50 KHAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]2[C@H]2CCCN21 245247820 XVLANHLWJJOTKO-SCYDXJQRSA-N 500.780 3.842 0 50 KHAA COc1cccc(F)c1C(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1 952859519 WWBPVBJIUVWGNL-RRPNLBNLSA-N 575.637 3.947 0 50 KHAA CN(C)Cc1ccc(C(=O)N2CCCNC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)C2)cc1 1704319950 ZDAOQQSWXWVSJT-HKBQPEDESA-N 658.203 3.966 0 50 KHAA O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325833500 KPXJFYXJJZUKJU-VWLOTQADSA-N 617.493 3.685 0 50 KHAA CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 651424 PGAARGUUXBVQLH-GVMLUORFSA-N 527.650 3.716 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 2916881 VENJHZGJLHSNKP-CNSVBDKNSA-N 544.414 3.711 0 50 KHAA Cn1c(SCc2ccccc2F)nnc1[C@@H](Cc1ccccc1)NC(=O)c1cnc2ccccn2c1=O 11999510 HABVZHOSHSFTFM-JOCHJYFZSA-N 514.586 3.968 0 50 KHAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C(=O)OCC)c1C 16285697 LVCUBAHXOZGSPP-UHFFFAOYSA-N 503.606 3.814 0 50 KHAA O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1ccc(I)cc1 113480843 CJPADJXVSAGEEG-UONOGXRCSA-N 525.437 3.529 0 50 KHAA O=C(N=c1ccn([C@@H]2CO[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H]2OC(=O)c2ccccc2)c(O)n1)c1ccccc1 1083104357 LCMLUIAPIKBMFB-ZMICMFLNSA-N 553.571 3.610 0 50 KHAA in-vitro Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)no1 1857670022 LPQMWRFXFOKJAR-CPJSRVTESA-N 635.772 3.699 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1sc(C)nc1C)CCCNC(=O)[C@H]1CN(C(=O)c3ccc4cc[nH]c4n3)C[C@H]21 1875242418 RFXQYKXRDBAKKX-PKTZIBPZSA-N 602.717 3.542 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 100797336 ARTDFJLGIIKEMD-YJADQXIJSA-N 534.977 3.874 0 50 KHAA CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 252444429 YTNHQTQZPXDSME-MZBLVXSRSA-N 627.716 3.562 0 50 KHAA COC(=O)CCNC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253414612 XYWROBTUPGDDEB-QHCPKHFHSA-N 583.682 3.515 0 50 KHAA biogenic COc1c(C)cnc(CN2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)c1C 952865952 YNPONOSTMNUIQJ-XCZPVHLTSA-N 544.652 3.779 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3cn4cc(Cl)ccc4n3)C[C@H]2C(=O)N1 1704319332 VMCRRCWGEFHGPT-WSGDJFKOSA-N 646.192 3.857 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCc1cccnc1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772714067 YGTJBFRMVOSFCN-SANMLTNESA-N 572.662 3.693 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CC(C)C)CCNC(=O)COc2ccc(cc2OC)C1 1775984285 MWSGQCDUGCEINI-HKBQPEDESA-N 575.747 3.503 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)N)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857697829 OBHRFFPHOHUMKO-OUTSHDOLSA-N 728.826 3.858 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(Cc4nc(C(F)(F)F)no4)C3)[C@@H]2CCCC(=O)N1 1857740710 VWBQZWKGXSYOGP-RMMWZPCPSA-N 513.605 3.868 0 50 KHAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)Cc3ccc(F)cc3)c(N3CCOCC3)nc2c1 11782574 QNYQARMSGTXORB-UHFFFAOYSA-N 534.632 3.803 0 50 KHAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3csc4ccccc34)ccc2C(=O)N2CCN(C=O)CC2)C1 20598542 KIKAQSXDLGEKBD-LJQANCHMSA-N 506.628 3.657 0 50 KHAA COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225421392 FLSVFIUHBMFIDF-WNOPAQSVSA-N 518.610 3.945 0 50 KHAA biogenic 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 941250560 RCINICONZNJXQF-KZBGKPSISA-N 853.918 3.736 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)[C@H]2Cc3ccccc3CN2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857702331 JBQOTHCHRGMJLQ-URLMMPGGSA-N 659.759 3.594 0 50 KHAA CCOc1ccc2nc(O)c(CN3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@H](C)C(=O)N3C4)cc2c1 2100533698 WFGBCRXAWSVUEA-XTJIQFKXSA-N 627.786 3.794 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2857615 ZBILIIOYVSUEFJ-UHFFFAOYSA-N 576.653 3.926 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2917403 CMCADASIKMXSDU-JCAJYURWSA-N 513.413 3.575 0 50 KHAA COc1cccc(N2CCN(C(=O)CCCCCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2)c1 15962849 ADFQVBGUPIOXRT-UHFFFAOYSA-N 510.616 3.706 0 50 KHAA COCc1cccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@@H]4C(=O)N(c5cccc(COC)c5)C(=O)[C@@H]4C3)C2=O)c1 169294888 ZBWYVZCZEVKCGU-DWVBLMAMSA-N 502.567 3.631 0 50 KHAA Cc1ocnc1C(=O)N1CCCOc2cccc3c2OC[C@@]2(CNC(=O)CCC1)CN(Cc1ccc(-n4ccnc4)cc1)C[C@@H]32 1875241777 GYDHMLJIOSAFOV-IPZQJPLYSA-N 610.715 3.968 0 50 KHAA CNC(=O)CNc1cccc(-c2cn(Cc3nn4c(c3C(=O)N3CCN(c5nc(-c6ccccc6)c6ccccc6n5)CC3)CCC4)nn2)c1 2325847517 JZHHZQFVJMXOSM-UHFFFAOYSA-N 667.778 3.867 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 2182119 BQZGMLACNWMKLH-VZIOXZNFSA-N 510.637 3.537 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 2997376 XOHUXXQJUYVFNS-JYWRCUDFSA-N 563.857 3.928 0 50 KHAA CCOC(=O)C1=CN(CCCOC)C=C(C(=O)OCC)C1c1cc(OC)c(Br)cc1OC 16426689 SKPNIKLJAJUCDI-UHFFFAOYSA-N 512.397 3.796 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C(=O)OC)c1C 59758369 KNZLENGGMZNSGK-UHFFFAOYSA-N 573.162 3.682 0 50 KHAA Cn1nc(C(=O)N2CCCOc3cccc(c3)[C@H]3CN(C(=O)/C=C/c4ccccc4)C[C@@H]3C(=O)NCC2)c2ccccc21 1940194928 CRFHZLYXFPPKAH-DPDPCTSHSA-N 577.685 3.870 0 50 KHAA COc1cccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)c1 19299769 WATJYRXTKNRMRO-UHFFFAOYSA-N 520.630 3.982 0 50 KHAA Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn([C@@H](C)OC(=O)C(C)C)n2)cc1)[C@@H]1CCCNC1 219162326 WIRFGLSNTOSWHI-NFBKMPQASA-N 557.659 3.561 0 50 KHAA COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2 221665491 NPJCURIANJMFEO-UHFFFAOYSA-N 635.839 3.843 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3nn[nH]c3c1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857699395 OQIAMDAVDXZKIH-UHFFFAOYSA-N 538.608 3.622 0 50 KHAA Cn1nc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c2ccccc2c1=O 1857699728 WRBJHSMQBDVNAS-JOCHJYFZSA-N 502.615 3.562 0 50 KHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 16400016 OYBBQSYSVDQBKT-KRWDZBQOSA-N 505.593 3.728 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccc(Cl)cc2)cc1OC 59616817 SXHSRHJKIJCQDI-UHFFFAOYSA-N 594.111 3.976 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3cccc(OC)c3OC)CC[C@@H]1OCc1cccc(c1)O2 1615708600 VEMYODKFQDVHND-IZLXSDGUSA-N 603.672 3.897 0 50 KHAA CCc1nc(C)c(CN2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccc(cc3)C2)[nH]1 1704322629 NGXAPAIDCYIUJV-SATCGAIXSA-N 657.860 3.569 0 50 KHAA COC(=O)/C=C/c1c(C)nc(O)n([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c1=O 1772491123 MKSSQIPSMKGBQX-FLMKOASPSA-N 654.628 3.649 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(-c3cccc(F)c3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387075 MZXCKAHJRINVQQ-UHFFFAOYSA-N 505.575 3.761 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)/C=C/c2ccccc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356138546 OFUGSAHEPDVHEQ-JOPBRCQMSA-N 578.673 3.877 0 50 KHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1OC 16400847 MWVRMEJCWNCSPV-UHFFFAOYSA-N 513.591 3.630 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653549 FIYFAZYSKCVAIT-BDYUSTAISA-N 678.808 3.974 0 50 KHAA biogenic COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(=O)O)cc2)o1 217914989 LCQDMKGXAORGMQ-NRFANRHFSA-N 502.523 3.778 0 50 KHAA biogenic COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3c(c2)n(C)c(=O)n3C)cc1OC 263584809 AZMJECABAQDZQM-INIZCTEOSA-N 528.517 3.814 0 50 KHAA biogenic CCc1nc(C)c(CN2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)c3ccc(cc3)C2)[nH]1 1704302725 AWWCMPLXCWETPN-SXLWHEBISA-N 687.886 3.578 0 50 KHAA CC(C)(C)OC(=O)N1CCCC[C@H]1CCn1cc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)nn1 1875352080 SNYQOJFBTMQNMF-NRFANRHFSA-N 597.120 3.620 0 50 KHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 59616847 JSPKMSMQDXXHAN-UHFFFAOYSA-N 531.631 3.834 0 50 KHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]2[C@H]2CCCN21 247835418 MYUKAGCSYARXIH-YDSTWLSQSA-N 500.780 3.842 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3nc4c(s3)CCCC4)cc(c1)-n1ccnc1-2 1857726223 JWPPBLQIPBVRRY-UHFFFAOYSA-N 529.622 3.822 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(F)c(Cl)c1 2878160 QYGDVWPIFXUAJL-UHFFFAOYSA-N 503.983 3.856 0 50 KHAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cc(C)nn3C)cc12 20119044 JSFACRPQTHZRBV-UHFFFAOYSA-N 517.586 3.931 0 50 KHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 248243383 KDZNBNNSMQHVIF-FLSMRUOLSA-N 504.970 3.953 0 50 KHAA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@@H]21 252428214 UUCPNUROIKNHRV-JTXUKWTJSA-N 526.589 3.744 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCSCC3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252570412 WRVNQOQBAGEAIM-AMGIVPHBSA-N 569.724 3.875 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ncoc3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616113972 SAQDUYDPZDJSKY-SXOMAYOGSA-N 620.703 3.511 0 50 KHAA COc1cc(C(=O)N2CCOCCOc3ccc(cc3)[C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)ccc1F 1704335833 HJAXYLZSUMDJIJ-PMERELPUSA-N 564.610 3.877 0 50 KHAA CC1(C)CN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)[C@@H]1Cn1cc(-c2cc(F)c(Br)c(F)c2N)nn1 2325836169 FNXGYKOHDGWAHA-PZJWPPBQSA-N 619.515 3.836 0 50 KHAA Cc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1 2842148 GINZKTFRQJQSFJ-UHFFFAOYSA-N 539.433 3.747 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 16730437 MERMAXUVMQQBRY-WSDUQJHMSA-N 509.436 3.793 0 50 KHAA CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CC[C@@H](C)C2 170597306 LSKOVUQFPQZCOW-VKJFTORMSA-N 508.637 3.725 0 50 KHAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 245310367 ILUQVSSPLZCOND-POTDNYQPSA-N 509.518 3.578 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252536173 HTNBHYVJVSOPRP-HTAPYJJXSA-N 585.661 3.856 0 50 KHAA CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]5CC[C@]43O[C@H]3OC(=O)C[C@@H]35)C2)[C@@H]1O 257346830 ADDYOHTYICXYDD-UZYPIWJLSA-N 534.690 3.554 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(Cc3cc(C)no3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952857834 VXLVNXDBPIXHPL-WUFINQPMSA-N 564.683 3.912 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1cc3cccc(C)c3nc1C)CCCNC(=O)[C@@H](C)NC2=O 1704328175 YKWLERQOCNXZBE-HSZRJFAPSA-N 583.693 3.501 0 50 KHAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 2867090 IXRSXEFQRZBQCX-CYBMUJFWSA-N 504.410 3.808 0 50 KHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)c(Br)cc1OCCO 16361294 KDPZTVKVVOTJOE-IBGZPJMESA-N 510.772 3.749 0 50 KHAA O=C(c1ccc2c(c1)OCO2)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19741283 KWKSLSRLWTXVTH-UHFFFAOYSA-N 514.626 3.812 0 50 KHAA O=C(NCCCN1CCOCC1)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F 19891610 VDIOAEFPLCUVSL-TZMCWYRMSA-N 522.391 3.820 0 50 KHAA CCOC(=O)COc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC 59758388 XGPSOPMRCDOVRE-NRFANRHFSA-N 562.442 3.609 0 50 KHAA NC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2CCCCC2)cc(=O)c1O 253399375 CWVKUUMRGKIHNH-RUZDIDTESA-N 518.610 3.895 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)Cc3sc(C)nc3C)CC[C@@H]1OCc1cccc(c1)O2 1616111660 IILRHRUCTZADLG-SXOMAYOGSA-N 592.718 3.882 0 50 KHAA CCOc1ccc(C(=O)NCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1OCC 1875253577 AUUOGZKHTUJHEW-UHFFFAOYSA-N 569.636 3.815 0 50 KHAA O=C1CN(C(=O)c2cc3ccccc3o2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2N1 2100534208 YEQSGFDNFPEMNY-SXOMAYOGSA-N 552.631 3.796 0 50 KHAA O=S(=O)(c1ccccc1)N1CCC(c2nc(-c3cc4c(nc3O)CCN(Cc3ccccc3)C4)no2)CC1 2325850255 RIKYQIUCMVPZKA-UHFFFAOYSA-N 531.638 3.964 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3cc4cc(Cl)cc(OC)c4o3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356160496 VHWSAGCLZVOOTG-CUBQBAPOSA-N 636.057 3.823 0 50 KHAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 681193 FJMBDOWPPTVCGZ-UHFFFAOYSA-N 525.402 3.822 0 50 KHAA COc1ccc(OC)c(CC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)c1 19300408 MAOBJCHFZVYCBJ-JOCHJYFZSA-N 507.587 3.797 0 50 KHAA CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 53230370 YJQPYGGHQPGBLI-PVUQUFGYSA-N 612.632 3.627 0 50 KHAA CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 100230432 JVILFANCFWZBFU-ZGIBFIJWSA-N 619.763 3.724 0 50 KHAA in-vitro COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3cccc(C(F)(F)F)c3)C2)cc1 101912472 NSQDKJBZFXYFEQ-BWAGFHJFSA-N 528.618 3.753 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3cccc(C)c3)C(=O)[C@H]21 252428216 UUCPNUROIKNHRV-SZZGLDKGSA-N 526.589 3.744 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccco3)c(=O)cc1[C@H](NC(C)=O)CC2 252522823 BERLEHMIMQJYOV-HSZRJFAPSA-N 549.624 3.965 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)Cc3ccc(OC)cc3OC)CC[C@@H]1OCc1cccc(c1)O2 952862052 KWXBBHZVZKYPTN-KYJUHHDHSA-N 617.699 3.873 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3ccc(C)s3)CCCNC2=O)N(C(=O)CCc2cccnc2)C1 1704317441 IEVIWVKUPNSEKD-SVBPBHIXSA-N 647.798 3.614 0 50 KHAA COc1ccc([C@@H](CC(=O)NCc2c3c(c(O)c4c2OCO4)C(=O)N(C)CC3)c2ccc3cccnc3c2O)cc1 1857526351 CCBMEAHPAQFONP-JOCHJYFZSA-N 555.587 3.850 0 50 KHAA COc1cc(C(=O)NCC(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)cc(OC)c1OC 1875327875 NYACCOWDHNOLJW-UHFFFAOYSA-N 508.962 3.751 0 50 KHAA COc1cc(=O)c(C(=O)N2CCCC[C@H]2Cc2cn([C@@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)nn1-c1ccc(F)cc1 2325835215 HGCWJKYQZDZKHW-LOSJGSFVSA-N 650.509 3.950 0 50 KHAA CCc1c(C)cc(C(=O)N2CCCCN(C(=O)[C@H]3CCc4ncnn4C3)CCCOc3cccc(c3)-c3nccn3CC2)c(=O)n1C 2356134321 JCBVZWASSNSXJX-MHZLTWQESA-N 640.789 3.507 0 50 KHAA COc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)c1 1115053 MSYYCVVDKWZKPN-ZDUSSCGKSA-N 504.410 3.808 0 50 KHAA COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)c1 1118097 KLTWRNVJIYCAKM-CYBMUJFWSA-N 532.420 3.586 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COc2cc(Br)c([C@H]3NC(=S)NC(C)=C3C(=O)OC)cc2OC)cc1 59608418 YBOPOCDDMGQIAO-JOCHJYFZSA-N 592.468 3.618 0 50 KHAA C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CO)C(C)(C)N1CCC[C@H]1C(=O)O 242437538 CFANCOFMEISVPE-DLMOMKDTSA-N 595.737 3.902 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)cc2)c1O 253496602 WFEGOGQLHJFVDG-HXUWFJFHSA-N 524.570 3.924 0 50 KHAA CCCn1ncc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CC(=O)N(CC)CC(=O)N[C@H]3C2)c1C 952864971 SOWGWPSEFJHWGC-VMPREFPWSA-N 573.694 3.715 0 50 KHAA CC(C)C[C@H]1NC(=O)CCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O 1772705979 NWXFSVLUHVHXPK-RBJSKKJNSA-N 670.840 3.758 0 50 KHAA CCCn1cc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCN(C(=O)COc4ccc(C)cc4)CCNC(=O)[C@H]3C2)c(C)n1 1875240238 NKUVVGOQWQRESM-IHLOFXLRSA-N 587.721 3.572 0 50 KHAA O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1077345 IHJFIXFQVGEXSM-JOCHJYFZSA-N 501.358 3.663 0 50 KHAA CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1 2867082 RYWAFJMVJFEVDG-UHFFFAOYSA-N 504.410 3.981 0 50 KHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2)CC1 16248522 JEALNBSSIAJPKG-UHFFFAOYSA-N 503.580 3.794 0 50 KHAA O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2)CC1 16392649 FYRUFAZCQCCKQA-UHFFFAOYSA-N 501.564 3.777 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 100598600 LDZHCVPIOAAMKX-LYRGBEMXSA-N 601.475 3.503 0 50 KHAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](CC(C)C)N[C@@]4(C(=O)N(CC(=O)N5CCc6ccccc65)c5ccccc54)[C@@H]3C2=O)cc1 247946858 PGZILDWXWNYEMZ-OHZVFQBGSA-N 605.695 3.600 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N3CCCN(S(=O)(=O)N4CCCCC4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 263586539 VLOLGVKDVDYZDC-JDXGNMNLSA-N 745.965 3.662 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CC3CCCC3)C[C@@H]1NC(=O)CN(C)C2=O 952861676 DXRNKGSVYDMVFM-AHWVRZQESA-N 505.615 3.665 0 50 KHAA CCn1ncnc1CN1CCC2(CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(c(OC)c1)Oc1ccc(cc1OC)CNC2=O 1772713922 UZKXCPWLFHYAID-UHFFFAOYSA-N 656.740 3.960 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)CCc1ccc(O)cc1)CCNC2=O 1875241998 ITUUDSUQBQWNKG-JGCGQSQUSA-N 640.741 3.756 0 50 KHAA O=C(NC[C@@H]1CCCN1C(=O)NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cc(Cl)c(Cl)[nH]1 1875353353 PTSDQUXTLUQMLH-AWEZNQCLSA-N 561.451 3.678 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)Cn1c(=O)oc3ccccc31)CCCCN(C(=O)CNC(=O)c1ccccc1)CCn1ccnc1-2 2356137082 FBYPAPFTFNBMGY-UHFFFAOYSA-N 680.762 3.817 0 50 KHAA CCn1c(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)nnc1-c1ccccc1C 20214204 PFFNHUYVHIOTQC-UHFFFAOYSA-N 501.634 3.863 0 50 KHAA COC(=O)C[C@@H](c1cc2ccccc2nc1O)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586623 WFLYHNZQEKXQFR-NRFANRHFSA-N 546.576 3.870 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(c3cc(C(=O)N4CCCCC4)ccn3)C[C@@H]1NC(=O)CN(C)C2=O 952861997 KANJKKVRFSPBGY-YTMVLYRLSA-N 583.689 3.784 0 50 KHAA Cc1ccnc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cc(C)ccn4)C5=O)cc3C2=O)c1 1218919 OYFCPFZORURUPE-UHFFFAOYSA-N 502.486 3.926 0 50 KHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1I)CC[C@@H](C(C)(C)C)C3 2776603 LWXBQLASIVLMEI-LLVKDONJSA-N 525.416 3.639 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2997107 SWCSYHMQRDJCBY-LMSRTUJASA-N 514.603 3.969 0 50 KHAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3cccc(N4CCNC4=O)c3)C2)cc1)Cc1ccon1 12039681 VGDHHNMQPJQLIK-QFIPXVFZSA-N 503.603 3.767 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 20602307 KIEYXDKYCKUUOW-XOYGFPHKSA-N 503.653 3.769 0 50 KHAA O=C(NC1CCN(C(=O)Nc2ccc(Br)cc2)CC1)c1ccc(-n2cc(Br)cn2)nn1 1875352975 IFHPFNQOASRAGB-UHFFFAOYSA-N 549.227 3.614 0 50 KHAA O=C1CN(C(=O)c2cc3ccccc3o2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)c3cnc4cccnn34)C[C@@H]2N1 2100534145 VUBYGNWMCMVHPA-RPBOFIJWSA-N 578.629 3.515 0 50 KHAA CS(=O)(=O)CC[C@@H](C(=O)Nc1cccc2ncccc12)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1115777 PVRFFNALKHFAPR-IBGZPJMESA-N 506.367 3.580 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCc3c(C)nn(C)c3C)CC[C@@H]1OCc1cccc(c1)O2 1615703723 LJSGUFKXDGUTPW-IHLOFXLRSA-N 603.720 3.549 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1ccc(F)cc1C(=O)N1C[C@H]3CC[C@@H](C1)N(C2)C3 1704317314 HGZQAVYXKHGXGD-CVDCTZTESA-N 521.593 3.524 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@@H](O)C(C)C)CC1)C(=O)NC2 1772714075 YRRZIHRAQRYSFF-HKBQPEDESA-N 647.725 3.692 0 50 KHAA O=C1CC[C@@H](C(=O)O)NC(=O)[C@@H]2C[C@@H](NC(=O)Cc3cccc(C(F)(F)F)c3)CN2C(=O)[C@@H](NC(=O)c2cccc(Oc3ccccc3)c2)CCCCN1 1857703805 SGSAVFXXSGDIDW-DEGSFCBCSA-N 751.759 3.574 0 50 KHAA Cc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)[C@@H]2COc3ccccc3O2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325831730 OZPIJADBGZXGQT-YWEHKCAJSA-N 605.634 3.666 0 50 KHAA O=C(NS(=O)(=O)c1ccc2ccccc2c1F)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 2325871782 ZPAVVRLMVGYNOZ-UHFFFAOYSA-N 567.664 3.604 0 50 KHAA Cc1ccc(OCC(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)cc1 2356137719 XBEAUYWRHHNOEB-BAEUJYSMSA-N 624.764 3.728 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(I)cc1 1110072 FOCDPQJLSVNNDT-UHFFFAOYSA-N 522.364 3.787 0 50 KHAA CC1(C)C[C@@H](C(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)CCO1 20256320 XKJVRGSRZVISOS-SANMLTNESA-N 506.691 3.974 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(Br)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 150357282 BFPUTOLDOXKQRH-DMGNWNAPSA-N 622.291 3.758 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@@H]1c1cccs1 408780443 YPCAJXMMHKUSRP-XYMPBJBSSA-N 539.860 3.981 0 50 KHAA Nc1ncnc2c1ncn2Cc1cn(-c2cccc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)nn1 2325832034 XLMYVYWWQUVZCK-UHFFFAOYSA-N 606.641 3.863 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)[C@H]3SC2)s1 2751952 BFAXACPWWLOFIV-PXDATVDWSA-N 590.712 3.844 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)/C(=C/c2cccc(Br)c2)NC(=O)c2ccccc2)cc1 8386905 RDTUUKYSXVGKCD-ZHZULCJRSA-N 500.374 3.506 0 50 KHAA CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)[C@H](O)CCCC(=O)O 64858147 PYSODLWHFWCFLV-PSHRDEIUSA-N 568.733 3.661 0 50 KHAA in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 100842281 SSTFVLQSSNSNRY-PRVSXPPLSA-N 530.602 3.540 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)Nc3cc[nH]n3)c(=O)cc1[C@H](NC(C)=O)CC2 888089452 DFRFCXXVNWJBJP-IRLDBZIGSA-N 581.695 3.758 0 50 KHAA CCc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)o1 952862094 KVRKKYSDHDNJGS-IZZNHLLZSA-N 560.651 3.658 0 50 KHAA Cc1cc(C)c2ccc(C(=O)N3CCCNC(=O)[C@H]4C[C@@H]5CCCN5[C@@]45C(=O)N(CC3)c3ccccc35)cc2n1 1875242373 PCOXBDXVGQLBQL-YSGOPFFRSA-N 537.664 3.540 0 50 KHAA CC(C)C[C@H]1NC(=O)CCCN(C(=O)CCCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 2084381998 DSNNXLWSPMRLGZ-RPWUZVMVSA-N 653.875 3.998 0 50 KHAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)S(C)(=O)=O)cc1 16292255 HEVZFSIITPLQHH-UHFFFAOYSA-N 527.668 3.998 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253390386 LSCPZPAGQREMNA-LUXCYCNLSA-N 630.697 3.617 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)c3csc(C(C)C)n3)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1 1704322582 MFNNSKDOBHMUBL-OVEKGFIISA-N 843.064 3.844 0 50 KHAA Cc1cc(CC(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4cccc5c4COC5)CCCNC(=O)[C@H]3C2)cc(C)n1 1875241196 QKDYZLVOPWOOIA-IHLOFXLRSA-N 582.701 3.554 0 50 KHAA COCC[C@@]1(C(=O)NCc2ccc3c(c2)CCO3)CNC(=O)CCCN(C(=O)c2ccc(C(F)(F)F)nc2)CCCNC(=O)COc2ccc(cc2)C1 1875241840 WTCHGTPEYWBFAA-QNGWXLTQSA-N 739.792 3.855 0 50 KHAA O=C(C(=O)N1CC[C@H](n2cnc3ccccc3c2=O)C1)N1CCC(c2ncc(-c3ccc(Br)cc3)[nH]2)CC1 1875351349 SRTKSKUOPBAXPC-NRFANRHFSA-N 575.467 3.729 0 50 KHAA Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1 1875360861 MMAKTUDILCVAJS-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA Cc1ccc(-c2cn(Cc3ncoc3CNC(=O)C3CCN(c4ccc5nncn5n4)CC3)nn2)cc1C(=O)Nc1ccccc1 2325831649 MILNDWOGXNRVPQ-UHFFFAOYSA-N 617.674 3.513 0 50 KHAA COC(=O)c1cc(C)c(C)c(/N=c2\scc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)n2CCCN(C)S(C)(=O)=O)c1 2325879684 DDZXZYJJWZZMOX-OFGZUEHVSA-N 572.709 3.853 0 50 KHAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(I)cc1 1060771 CNBICHFMGARDMR-ZKKFKWFVSA-N 507.327 3.834 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 3001838 USKUZQBJQFORBZ-RZXXJPOTSA-N 575.506 3.997 0 50 KHAA CC1(C)O[C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 4916497 XVGDBKLBNXKLMP-VWEWBFCZSA-N 526.589 3.963 0 50 KHAA Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(N(C)C)cc3)C2=O)c1 8450796 AGNCTQYSKRYEFE-XMMPIXPASA-N 504.660 3.942 0 50 KHAA CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)ccc21 12364161 ZTNAHVRIIFRMAX-UHFFFAOYSA-N 513.623 3.717 0 50 KHAA COc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 18179859 KVVAELHQXZUBKN-QFIPXVFZSA-N 503.511 3.799 0 50 KHAA COc1cc(Cl)cc2cc(C(=O)N3CCCC(=O)N(CCc4ccccc4)CC(=O)N[C@H]4CCc5c(c(nn5C)C(=O)NCC3)C4)oc12 1857726185 IKXRRUHXKKDBQM-VWLOTQADSA-N 675.186 3.539 0 50 KHAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)Cc1ccc4c(c1)OCO4)C[C@H]32 1875240282 PGSKXJJQADTEMG-DJUQAAIZSA-N 512.562 3.817 0 50 KHAA COc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3sc4c(c3c2=O)CCCC4)cc1 1804742 BPAPFKKEXAALAL-UHFFFAOYSA-N 556.691 3.713 0 50 KHAA CCc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)cc1 2802924 XQTSIHBXMNIBOJ-XXBNENTESA-N 572.690 3.725 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc3cc(C)ccc3nc1C)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2 1704316658 ZBRWBSCUAFSKNC-SSEXGKCCSA-N 598.704 3.516 0 50 KHAA O=C1NCCCCN(Cc2cccc(-n3cccn3)c2)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)C1CCOCC1)C2 1704321919 DOVMAOIEUUDVNO-ACHIHNKUSA-N 612.775 3.513 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)c1cc(CC(C)C)[nH]n1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1772713759 RDBAHRBVADZHGH-IEZKXTBUSA-N 523.678 3.573 0 50 KHAA Cc1cccc(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(CC4CC4)nc3[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)NC2=O)n1 1857702468 CBEVRAFJUKWQLN-OVNQIKACSA-N 734.902 3.803 0 50 KHAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC 2878088 IKZMRTHPEQXSCD-QUCCMNQESA-N 509.657 3.978 0 50 KHAA CCOC(=O)CN(CC(=O)OCC)c1ccc(C)cc1OCCOc1cc(C)ccc1N(CC(=O)OCC)CC(=O)OCC 4513740 OXCQLMMAUQWEPI-UHFFFAOYSA-N 616.708 3.626 0 50 KHAA C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 109872139 KANQYWOJTSLYKC-FCKOQQNDSA-N 536.675 3.963 0 50 KHAA OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O 257347862 WXWNXVODAVEHEI-VQOWWTFUSA-N 702.797 3.501 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H]2COCCN2C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818100 ZUGVNCYWKOYANK-PNIUZAESSA-N 695.912 3.590 0 50 KHAA O=C1CN(C(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)CCCCNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cccc(c2)OCCN1 1857739135 DKYWMFGEHDJCDW-XIFFEERXSA-N 702.816 3.605 0 50 KHAA CCCOc1ccc([C@@H](C(=O)NCCOCc2ccccc2)N(Cc2ncccc2Br)C(=O)C(N)=O)c(C)c1 2325839195 LOBASOXYNBLPTI-SANMLTNESA-N 597.510 3.830 0 50 KHAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)[C@@H](Cc2ccccc2)c2ccc(Cl)cc2)cc1 2325842023 MKAUUIZDYIZYRU-DEOSSOPVSA-N 501.004 3.835 0 50 KHAA CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(c1ccc2c(c1)CCO2)[C@H](C(=O)NC)c1cccc(-c2ccncc2)c1 2325851256 UGEWNEHHOFAPDF-XCZPVHLTSA-N 562.692 3.708 0 50 KHAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccc(OC)c(OC)c2)C(Cl)(Cl)Cl)cc1 836989 MCDCWLCOKNAASC-SFHVURJKSA-N 520.822 3.903 0 50 KHAA NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)CC1 9972177 NPDJTDKPRSHYSZ-UHFFFAOYSA-N 510.708 3.875 0 50 KHAA CCOc1cc(CN2CCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)CC2)ccc1OC 15000899 SACJGYOUAAGYBM-UHFFFAOYSA-N 517.630 3.526 0 50 KHAA COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 59608041 JHKMMPPSCJRDCK-HHHXNRCGSA-N 546.649 3.831 0 50 KHAA CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 252694554 MBSFIHXGCSJSQZ-ZZTDLJEGSA-N 547.718 3.594 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)N[C@H](C(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253412801 SBSMLFPQABXQCW-IYRXFJASSA-N 589.645 3.606 0 50 KHAA biogenic CCCn1cc(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4cccc(F)c4F)C[C@@H]3NC(=O)C2)c(C)n1 2100533301 JQDGLLZCEJRRMD-VPUSJEBWSA-N 579.648 3.919 0 50 KHAA CCc1c(C(=O)N2C[C@H]3CCC[C@H]2[C@H]3c2cn([C@@H](C)c3ccc(Br)c(C)c3)nn2)cnc2c1c(=O)n(C)c(=O)n2C 2325832705 PANWZQXPVXMTCA-UGBRUMQISA-N 620.552 3.875 0 50 KHAA COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)C(C)C)cc2ccccc12 4534137 QBKHTBZTARAYHC-PZWMIYICSA-N 679.822 3.717 0 50 KHAA Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 20395572 CTSVKVWXHAAAPG-UHFFFAOYSA-N 503.053 3.758 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3ccc4ncccc4c3)C2)nn1 102280485 WKQRMZNCLLUITK-QPPBQGQZSA-N 538.530 3.764 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(O)nc(=O)n(Cc5ccccc5)c4nc3C[C@H]1C)C2=O 824566803 GBTOISWCKBPMTQ-QYSRSOONSA-N 547.951 3.605 0 50 KHAA biogenic CC/C=C(/CN1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCC1)c1ccccc1 1704321869 HELJEJJJRMERAL-RLLQDTSKSA-N 548.728 3.665 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CC(C)C)NC1=O 1775953830 FUGMHZCDRCPQDM-DFTYQABXSA-N 666.901 3.601 0 50 KHAA biogenic COc1ccc(-n2nc(C)c3c2C=C2Oc4c(-c5ccc6c(O)nc(=O)n(C)c6n5)c(O)c(C)c(O)c4[C@@]2(C)C3=O)cc1 1848442894 NQZFYNUGPPCXMT-HKBQPEDESA-N 579.569 3.811 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCNC(=O)COc2ccc(cc2)C1 1857703040 GCHVOWWSUFRDOT-PGUFJCEWSA-N 664.825 3.805 0 50 KHAA CC[C@H](Nc1ccc(S(=O)(=O)NC[C@H]2CCCC3(CCC3)O2)cn1)c1ccccc1OCC(=O)NC 1875350352 JHDABFVICNYLNX-KNQAVFIVSA-N 516.664 3.540 0 50 KHAA Cc1c(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(-c2ccccc2)n1C 2697282 XEGKVMICWUIADM-UHFFFAOYSA-N 500.631 3.551 0 50 KHAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc2c1OCO2 14881548 ZSVSZOQXGGHDNQ-UHFFFAOYSA-N 517.557 3.724 0 50 KHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 136948257 XDOBZAKDGWBBAF-LJQANCHMSA-N 534.849 3.832 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCN(C(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386888 KSWIMFGEADIIMA-MAZIBIHTSA-N 792.977 3.763 0 50 KHAA Cc1ccc2c(c1)=C(c1ccccc1)[C@H](C1=NN(C(=O)CCC(=O)O)[C@@H](c3ccc(Br)cc3)C1)C(=O)N=2 211600129 ACUGSRUCGXYFTL-YWEHKCAJSA-N 558.432 3.927 0 50 KHAA in-vitro CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCC(=O)O 253408890 LESMDTYXFYVGCT-BZWCRFLISA-N 583.682 3.671 0 50 KHAA biogenic Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1ccc[nH]1)CCCC(=O)N[C@H]2Cc1ccccc1 1772817640 PTGSWKNMFIWNHN-OZXSUGGESA-N 631.759 3.961 0 50 KHAA CCCC[C@H](N)C(=O)N1CCCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NC(=O)C1 1857690414 BJBCSOIPWSIFOX-GIBUXBDZSA-N 758.917 3.604 0 50 KHAA CCc1nccn1CCC(=O)N1CCCNC(=O)[C@H]2CN(C(=O)c3cccc4cc[nH]c34)C[C@@H]2c2cccc(c2)OCC1 1875240512 VTPATODGXLTGOS-IZLXSDGUSA-N 582.705 3.600 0 50 KHAA COc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)cc1 1875386971 HOXMKWWOLFKGFN-UHFFFAOYSA-N 531.638 3.554 0 50 KHAA COc1ccc2cc1OCCN(C(=O)[C@H]1CCn3nccc3C1)CCCCN(C(=O)C1CC1)CCCn1ccnc1-2 2100533680 DQXJZWRLUGDLIT-VWLOTQADSA-N 560.699 3.648 0 50 KHAA COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415488 LQWABSVEWLSZLI-XGCWNURASA-N 507.495 3.753 0 50 KHAA biogenic Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCN(C(=O)c3cnc4c(c3)CCCC4)CCNC(=O)[C@H]2C1 2100533979 OELLQBFNAQIHJT-IHLOFXLRSA-N 599.732 3.781 0 50 KHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 14166164 OURMOHSPGZDZQO-UHFFFAOYSA-N 525.583 3.664 0 50 KHAA O=C(c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100320999 VQCIIUNGPDNLBR-PLBXOQJTSA-N 504.542 3.541 0 50 KHAA COC(=O)[C@@H](NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 253399341 CVMWJJHUVGRNDI-HPJWIMSGSA-N 629.776 3.710 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(CCc3cccc(C)n3)CC[C@H]1OCc1cccc(c1)O2 952856017 BUMLZJDTBXPMBK-XZWHSSHBSA-N 558.679 3.985 0 50 KHAA O=C1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCOc2cccc(c2)CC[C@@H]2CCCCN12 1857702833 QCFNVEONRLLZNK-QFIPXVFZSA-N 514.644 3.635 0 50 KHAA CCN1CCN(C(=O)CCc2c(C)noc2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857727220 NSYOTBVTMBKDLJ-XMMPIXPASA-N 636.794 3.885 0 50 KHAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC 2878086 IKZMRTHPEQXSCD-ICSRJNTNSA-N 509.657 3.978 0 50 KHAA Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1 2957161 DXXKTPQCYGWQTD-UHFFFAOYSA-N 518.639 3.847 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)N(Cc3ccc(-c4ccccc4)cc3)C2)nn1 101750228 UXUYTXYMJRPKJJ-HYHZCSIDSA-N 556.711 3.928 0 50 KHAA COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)/C=C/c5ccc(OC)c(OC)c5)CC4)c3C2=O)c1 102713448 AESKRJOICQMMTC-ACCUITESSA-N 555.631 3.913 0 50 KHAA C[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 245329201 YEWQGSQPRAETAP-UFNUBCNMSA-N 580.681 3.808 0 50 KHAA CCn1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(OCC5CC5)cc(c4)C(=O)NCCC(=O)N[C@H]3C2)n1 952856423 DYMWAWFYYKEGMQ-URLMMPGGSA-N 587.677 3.534 0 50 KHAA CCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc(C(=O)O)c2)n(C)c(=O)n3C)c1 1690110809 CSANDRWEASXJHG-UHFFFAOYSA-N 511.556 3.957 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCCN2CCCC2)CCCNC(=O)c2csc1n2 1775983274 VDWUXUNDPBJUSL-OUTSHDOLSA-N 665.886 3.965 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cccc(-c3noc(C)n3)c1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533407 NQESHWMJMLPCBZ-LJAQVGFWSA-N 663.735 3.686 0 50 KHAA CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2 12413671 QNTYZYVAYFNLAP-ZFGQVMFLSA-N 506.680 3.813 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 13774804 AODHWPKOIOACSC-KEBMYNNESA-N 519.406 3.732 0 50 KHAA COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)[C@H](CO)[C@@H](c2ccc(O)c(OC)c2)O3)ccc1O 56874733 PYLYQTVVQXPBIJ-OUZJQUPYSA-N 536.577 3.908 0 50 KHAA biogenic,in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838375 RWUVGDBMEDTEOD-KAEGSSFASA-N 614.676 3.930 0 50 KHAA CCS(=O)(=O)N1CCC([C@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 214463855 LHGUZCKPFXXVPV-SFHVURJKSA-N 528.675 3.508 0 50 KHAA in-vitro OC[C@@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O 257347861 WXWNXVODAVEHEI-SYWMVFATSA-N 702.797 3.501 0 50 KHAA COc1ccc([C@@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c(O)oc(C)cc2=O)c(OC)c1OC 888090872 YFEHAEAVCAIZHF-QGZVFWFLSA-N 507.495 3.947 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)Cc3cnc4c(C)cccn34)CC(=O)N1CC2 1704323867 IDUFWRYHNPCUCQ-JGCGQSQUSA-N 584.673 3.614 0 50 KHAA CC(C)(C)NC(=O)[C@@H](c1cccc(CC2CCC2)c1)N(CC[C@H](O)C1CCCC1)C(=O)CCn1cc[nH]c(=O)c1=O 2325839391 RLHUVYFUIQPHRD-XTEPFMGCSA-N 566.743 3.695 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc5c(nc4OC)CCC5)C3)CN1C(=O)CC2 2356136088 GGLZZRQKBCBJKP-LBGGBARHSA-N 618.775 3.751 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1OC 6227041 LFMLSHLLNDWFOJ-WVWKGNOCSA-N 543.439 3.578 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2 252523092 BWLXCNYANJTCOS-MGPUTAFESA-N 578.691 4.247 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCc3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2 252538745 NGNJDHFKWCNQAJ-NOZRDPDXSA-N 646.770 3.756 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccoc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952856946 FEEUEUQXCMQXRO-WUFINQPMSA-N 605.688 3.808 0 50 KHAA COc1nc2c(cc1C(=O)N1C[C@@H]3C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C3)CCC2 1857740385 HKAHIDXCEOBPMH-APXMNNPSSA-N 538.733 3.999 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)CCS(=O)(=O)c3ccccc3)C[C@H]1C(=O)NCc1nc-2oc1C 2356135431 DULXDBPTGDAMET-IGKIAQTJSA-N 688.759 3.669 0 50 KHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1141921 WZKHMPVXEHQTHS-UHFFFAOYSA-N 516.547 3.854 0 50 KHAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(CCc3ccccc3F)C4=O)CC2)cc2c1OCO2 14981881 FQSOAVQOSYPJIY-UHFFFAOYSA-N 517.557 3.724 0 50 KHAA CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O 101129279 ZFXGZJOLDMCEOE-XIHDXPBISA-N 622.696 3.692 0 50 KHAA CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)CCN(C)C(=O)[C@@H](C)NC1=O 1704322999 NAKZJYSZZSZJMF-XFOUTTHBSA-N 744.746 3.588 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H](C)O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800430301 IGCOLPUISJGSOP-PMVMPFDFSA-N 640.832 3.640 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3csc4ccccc34)C[C@@H]1NC2=O 2356160082 CKGRJSLLDGFYRH-OZXSUGGESA-N 557.628 3.621 0 50 KHAA COc1cccc(OC)c1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8431495 ZEDMVKJKXPZXNI-OAQYLSRUSA-N 504.583 3.605 0 50 KHAA CCN1CCC(Nc2cnc3c(c2)c(NC(=O)[C@H]2CCOC2)c(C(=O)OC)n3CCc2ccccc2)CC1 14532790 CDVGBHHYIKHXBK-NRFANRHFSA-N 519.646 3.937 0 50 KHAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCN1CCCC1=O 888088448 ACOSTRGNEJMMAS-AZGAKELHSA-N 608.736 3.572 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)CCc1c(C)nn(C)c1C)CCCNC2=O 1704325169 YADDPJOTWTYWDL-UHFFFAOYSA-N 579.673 3.968 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CCCc1cn[nH]c1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857725614 FUGPJWFDYGTJFU-UHFFFAOYSA-N 556.667 3.847 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(S(=O)(=O)c2cc(Cl)ccc2Cl)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940197728 MCMLPUUTHNFMTA-XMMPIXPASA-N 622.575 3.977 0 50 KHAA COc1cc(F)c(C(=O)N2CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C2)c(F)c1 2356134236 FRORWDQVRYFWIK-FQEVSTJZSA-N 618.641 3.764 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 833289 KPQFWPCWLXUZDD-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2992714 QATSOCRBAOQMFF-JAORQVBISA-N 545.480 3.988 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccc(CN4CCS(=O)(=O)CC4)cc3)C[C@@H]1NC(=O)CC2 952865364 WLVYLLSWXKORAV-XZWHSSHBSA-N 633.767 3.580 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2)CCCCNC(=O)[C@@H](C)NC1=O 1704327946 VMCIPRHMNGRQBC-WHODAWOQSA-N 639.797 3.616 0 50 KHAA Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)cnn1-c1ccccn1 1857739717 PMOYCAVNFCZVBF-HWFPEDPKSA-N 548.732 3.996 0 50 KHAA COc1cccc(-c2cc(C(=O)N3CCCNC(=O)c4nn(C)c5c4C[C@@H](CC5)N(CCC(C)C)C(=O)CCC3)n[nH]2)c1 1875239966 BLJXSWBBOPRNDP-HSZRJFAPSA-N 589.741 3.607 0 50 KHAA O=C1NCCCN(C(=O)c2ccc3c(c2)OCO3)CCOc2cccc(c2)[C@H]2CN(C(=O)C3CCCCC3)C[C@H]12 1875240416 RWPPKSIDXQCJAO-FTJBHMTQSA-N 547.652 3.579 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@@H]1c1ccccc1OC 2997209 SSFFIXBEMWROIQ-LYRGBEMXSA-N 587.492 3.977 0 50 KHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NCc3cnn(C)c3)cnc2n1CCCc1ccccc1 14749013 ADCNRJQBBYYBTD-HSZRJFAPSA-N 516.602 3.919 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2)cc1C 16400743 ZGJUTYHSUUBNHT-UHFFFAOYSA-N 511.619 3.682 0 50 KHAA COc1ccccc1CCC(=O)NC[C@H](C)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 23363069 WQJNMXBIZXGMQY-DEOSSOPVSA-N 502.659 3.924 0 50 KHAA Cc1ccc(-c2nc(C[S@](=O)CC(=O)NCCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1 44858619 KJJNTQIFGZQDBH-PSXMRANNSA-N 508.688 3.531 0 50 KHAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)Nc1ccc(Cl)cc1 100744124 UZWZHVJYOKKBPE-UHFFFAOYSA-N 565.536 3.898 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100838362 HXHAAUZSNPIZPV-UQDCTOEPSA-N 594.686 3.920 0 50 KHAA COC(=O)c1nc(NC(=O)CCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C 252540397 PJADEAOKZXTTDK-OAQYLSRUSA-N 624.716 4.245 0 50 KHAA COc1ccc(CN2CCN(C(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC 252548831 QMLAOJWRODIRLR-HHHXNRCGSA-N 690.794 3.645 0 50 KHAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CC[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409415110 UAWOKHDTIZDFHQ-HUROMRQRSA-N 537.705 3.541 0 50 KHAA O=C1CCCN(Cc2cnc[nH]2)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)/C=C/c1ccccc1)C[C@@H]32 1875240346 AYIKEBKUTDUPBO-KWOMREPQSA-N 555.679 3.609 0 50 KHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCCOc4cccc(c4)-c4nccn4CCNC(=O)[C@@H](CC(C)C)NC(=O)C3)c2)n1 1940197772 PMLMNSMRAXCFAX-WJOKGBTCSA-N 625.774 3.984 0 50 KHAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cnn(Cc3ccccc3)c2Br)CC1 2325823023 BSJIYHQBQBLXKY-UHFFFAOYSA-N 511.376 3.914 0 50 KHAA CCNC(=O)[C@@H](c1ccnn1-c1ccc(F)cc1)N(C[C@@H](CCOC)NC(=O)OC(C)(C)C)C(=O)c1cccc(CO)c1 2325839012 GHKQBCMELCIYNJ-SHQCIBLASA-N 597.688 3.753 0 50 KHAA CNC(=O)[C@@H](c1c(C)nn(-c2ccc(F)cc2F)c1C)N(CCCOC1CCC1)C(=O)c1ccc2c(c1)OCC(=O)N2 2325839404 RXMICRPMIJFMBV-MUUNZHRXSA-N 581.620 3.987 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccncc2Cl)CC1=O 2356136573 ZXFXLZIQQZLTPU-PMERELPUSA-N 554.135 3.670 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3oc4c(OC)c(OC)ccc4c3C)C[C@@H]1NC2=O 2356161137 HQDWMNRIIVVMLS-LOSJGSFVSA-N 629.666 3.868 0 50 KHAA CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 14879999 YJQPYGGHQPGBLI-KGSXXDOSSA-N 612.632 3.627 0 50 KHAA biogenic,world CCOC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 16394016 XNUYFEZOMIHFSP-UHFFFAOYSA-N 501.996 3.866 0 50 KHAA Nc1nc(S)c2ncn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2n1 105033771 RSBGANDZBGTUFE-IFZRMHHFSA-N 611.636 3.903 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCOCCOCCN(C(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)CCOCC2)c2ccccc2)cc1 150386892 KSWIMFGEADIIMA-UWXQCODUSA-N 792.977 3.763 0 50 KHAA CCCn1cc(C(=O)N2CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccc(OC)cc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)c3ccc(cc3)C2)c(C)n1 1704330027 UBQXPIWXBLUQRQ-MUVBGPTCSA-N 715.896 3.539 0 50 KHAA Cc1nc2ccccc2n1CCC(=O)N1C[C@@H]2C[C@H]1C(=O)NCCCCN(Cc1ccc(S(C)(=O)=O)cc1)CCCN2C(=O)CC(C)C 1704342927 GPXYDEBNLFVMJN-ZQAZVOLISA-N 678.900 3.785 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(Cc3cn(CCO)nc3C)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816778 ALOXXPMDEZNFEE-UHFFFAOYSA-N 685.778 3.846 0 50 KHAA COC(=O)[C@@H](Cc1cn(-c2ccc(Br)cc2C)nn1)NC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 2325832563 LBSCNCSTPCMJOX-RUZDIDTESA-N 601.461 3.860 0 50 KHAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 409413979 HQDLHZFLKUXGOT-FATZWSQISA-N 530.669 3.931 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3cc[nH]n3)c(=O)cc1[C@@H](NC(C)=O)CC2 888089453 DFRFCXXVNWJBJP-RBBKRZOGSA-N 581.695 3.758 0 50 KHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](CCS(C)(=O)=O)c3nc(-c4ccco4)no3)c2o1 1772491399 WGQWTJKNUAEWQH-GOSISDBHSA-N 537.550 3.839 0 50 KHAA CCn1cc(CN2CCCCOc3cccc(c3)[C@H]3CN(C(=O)CC4CCCC4)C[C@@H]3NC(=O)C2)cn1 2100534073 SFNFKZZMGOWKKI-SXOMAYOGSA-N 507.679 3.569 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 1814135 LXFMOUCNYFXHOI-MYXKAAJQSA-N 515.635 3.622 0 50 KHAA COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 59603280 PZTVREKDMMVVQZ-UHFFFAOYSA-N 543.667 3.622 0 50 KHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)Cc1ccc(OC)c(OC)c1)C(Cl)(Cl)Cl 136948308 XDOBZAKDGWBBAF-IBGZPJMESA-N 534.849 3.832 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc3ccccc3n(C)c2=O)C[C@@H]1C 888090313 RCIMECCMTVFODW-YLXZVRMBSA-N 645.068 3.691 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)CCCNC(=O)COc2ccc(cc2)C1 1857701999 VPQVRBXTUNJLBX-KXQOOQHDSA-N 721.873 3.727 0 50 KHAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)C3(N4CCOCC4)CCCCC3)C[C@H]2N1 1875240030 FJCOOMFGGDPWKX-LOSJGSFVSA-N 519.642 3.576 0 50 KHAA C[C@]1(c2nc(-c3ncccn3)no2)CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1 1875352239 YGRSKJMRTDXMEG-SANMLTNESA-N 501.522 3.520 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCCc1ccccc1 102400695 BXUORYXLFRWYKB-JOCHJYFZSA-N 547.656 3.854 0 50 KHAA Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O 245242234 NXKWLMKNJFUVHM-JROVMMMHSA-N 526.380 3.542 0 50 KHAA Cc1c(C)c2cc(Cl)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)NC[C@@H]4CCCO4)CC3)cc2oc1=O 245324862 AXZLJWXIRCPFGA-FHWLQOOXSA-N 505.011 3.660 0 50 KHAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1 1875352151 VGNRCGJJAXRIQX-QGUKFAFCSA-N 524.577 3.640 0 50 KHAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(OC)c(OC)c3)c(N3CCOCC3)nc2c1 14990822 MBIFYPIPKSMYJP-DEOSSOPVSA-N 521.614 3.919 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 100839403 WNMUNOIOUMYSCH-CSJROMOCSA-N 526.614 3.996 0 50 KHAA CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 253483337 YAXUZSCFKGIITL-FARCKELNSA-N 589.714 3.787 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2cccc(O)c2)CCNC(=O)COc2ccc(cc2OC)C1 1857690402 AWFLMYKEYRMHRG-MGBGTMOVSA-N 597.753 3.836 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CCCn2cccn2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704207 IJLUREVIVBJBPR-SANMLTNESA-N 636.725 3.557 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)CCc3ccc(F)cc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857708249 XVGWFNSSJLBJMX-CZSRRRFISA-N 727.794 3.569 0 50 KHAA CCCC(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)c3ccc4ncsc4c3)CCCNC(=O)[C@H]2C1 1875242595 VQCSWHJAURCUGQ-PKTZIBPZSA-N 520.655 3.680 0 50 KHAA Cc1cc(C(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)c3nc(cs3)C(=O)N[C@H](Cc3ccccc3)C2)no1 2356134060 VZCBDPCVXMPTGZ-JYMRHQFYSA-N 633.731 3.537 0 50 KHAA O=C(Nc1cccc(Cl)c1Cl)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 835608 FEFMWZMNQUJADL-OAQYLSRUSA-N 554.477 3.696 0 50 KHAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 1050668 ZLESAQPXUSLFBM-UHFFFAOYSA-N 501.996 3.958 0 50 KHAA CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21 2956727 XNOXBKFZNOVJPU-UHFFFAOYSA-N 534.638 3.878 0 50 KHAA CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O 97956664 IQCKJUKAQJINMK-HUBRGWSESA-N 618.577 3.615 0 50 KHAA in-vitro COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838359 NFMCLBVGGQRLPA-JBDHCHCMSA-N 594.686 3.776 0 50 KHAA CCOC(=O)Cc1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 252540182 OVHLXQDNXUCYJG-MUAVYFROSA-N 652.770 4.500 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)c(O)c2)c1O 253496465 DKQHPJYKYJOGOB-LJQANCHMSA-N 519.554 3.746 0 50 KHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1 263615495 CSQJXNSMXBRIKW-UHFFFAOYSA-N 501.396 3.791 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)CCn3ccnc3C)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862391 IXLNZUQMAOXSPA-KYJUHHDHSA-N 603.720 3.939 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3c(c1)N(C)C(=O)CO3)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857699524 RKJVYVXZHIFZJY-UHFFFAOYSA-N 582.657 3.706 0 50 KHAA COc1nc2ccccc2nc1CCC(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)C1 2356138777 QBNWYEYKJBRLOR-LHXLBICKSA-N 690.827 3.925 0 50 KHAA COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)NC[C@H]4CC[C@H](C(=O)N[C@H](C(=O)O)c5ccccc5)CC4)CC3)c(=O)oc2c1 245329454 ZCOWHFVTPHDLGJ-AEYCYMPSSA-N 631.726 3.756 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cccc3nccnc13)C2 1772703232 YZSGLDLKTHHTOG-AREMUKBSSA-N 582.661 3.626 0 50 KHAA COCC(C)(C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817561 DHVTZWGOZXFRHX-OFVILXPXSA-N 640.832 3.761 0 50 KHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1OC 3051636 PZGNZOGEACVUCQ-QGZVFWFLSA-N 506.795 3.815 0 50 KHAA CCOC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl 3946463 VMKPCENEHPIWJT-DOPYIHRPSA-N 652.528 3.613 0 50 KHAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)c(Cl)c1)c1ccccc1 12383910 FTHNTFDEEUYCSE-MRXNPFEDSA-N 502.976 3.803 0 50 KHAA COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1 43077644 DLIGFKRUAOAIBA-UHFFFAOYSA-N 586.653 3.870 0 50 KHAA in-vitro COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225420976 WXVATYYFWFGAHK-UNWVZKJWSA-N 564.635 3.617 0 50 KHAA biogenic COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3c(C)nc4cc(C)ccn34)CC(=O)N1CC2 1704321321 JAFYXSVOHLBTGO-JGCGQSQUSA-N 584.673 3.994 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)Cc3ccc(F)cc3F)C[C@H]2C(=O)N1 1704321557 UGRLUHHXIAJORE-GCUSOCPWSA-N 621.729 3.763 0 50 KHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)[C@H](C)n1c(CC(C)C)nc3ccccc31)CCCC(=O)NCCO2 1857713673 CARWVWNKTIQQCC-QFIPXVFZSA-N 533.673 3.652 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc4c(c3)CCO4)C[C@@H]21 1875240623 FLWNJGDCYOXXLU-FCHUYYIVSA-N 500.551 3.799 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1oc(C)nc1C)CCN(C(=O)Cc1cccnc1)CCC(=O)NC[C@H]1CCCN3C1 1875240933 JQBHEXDZGCMOQG-AREMUKBSSA-N 699.809 3.710 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(CCc3ccccc3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387146 QWZAESZUEZEJIK-UHFFFAOYSA-N 515.639 3.740 0 50 KHAA CC(C)Cn1c(=O)n(C)c(=O)c2cc(C(=O)N3CCN(C(C)(C)c4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)CC3)cnc21 2325835139 FMGWKVMWWOZUFW-UHFFFAOYSA-N 633.968 3.985 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)CC(=O)N[C@H]2C(C)C 2356139561 SGGHAKIBBQRKPV-UIQPELRASA-N 720.874 3.573 0 50 KHAA CCn1c(SCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)nnc1-c1cc(C(F)(F)F)nn1C 2800185 RRFWMGWUCMFWFY-UHFFFAOYSA-N 525.524 3.786 0 50 KHAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1 5948156 ZYAFLBQQAUXQBP-QHCPKHFHSA-N 502.596 3.785 0 50 KHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14731676 ZAWYGADIHLPIPD-GKRYNVPLSA-N 502.703 3.895 0 50 KHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)c3cnn4cccnc34)c1)CC2 14879026 DDQYNGLQRSTUFK-LJQANCHMSA-N 501.587 3.502 0 50 KHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1C(=O)OC(C)C 20295009 JDJHXOZHBSQBBN-UHFFFAOYSA-N 513.447 3.788 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)cc2)cc1OC 2877685 HIWSEVDNSYDDRL-UHFFFAOYSA-N 568.073 3.587 0 50 KHAA CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 8613662 GCZABPLTDYVJMP-YIIHUHPWSA-N 504.491 3.583 0 50 KHAA biogenic CC(=O)N1CCC(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc5ccccc35)C4=O)CC2)CC1 12243297 MUBJFPOFVHXGSN-UHFFFAOYSA-N 524.621 3.543 0 50 KHAA CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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 85432549 OGWKCGZFUXNPDA-XQKSVPLYSA-N 824.972 3.518 0 50 KHAA biogenic,fda CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c(OC)c(OC)c2)c1O 253496620 XYDSYKLPSQADMM-LJQANCHMSA-N 584.622 3.941 0 50 KHAA COc1cc(-c2nc3sc(=Cc4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc(OC)c1OC 254703613 YKNVYJGGWSYZSO-UHFFFAOYSA-N 506.496 3.560 0 50 KHAA N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 256014051 YQUHACPEXSVYDL-VTDZCKIGSA-N 753.900 3.551 0 50 KHAA COC[C@H]1CCCN1S(=O)(=O)N1CCC2(CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)Oc1ccc(c(OC)c1)CNC2=O 1772817615 GNBXSYBJCOYMOI-HHHXNRCGSA-N 724.833 3.504 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)C1CCC1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857702915 IHNVXLNONBMJGR-IEWVHIKDSA-N 727.859 3.887 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1cc(-c3ccc(O)cc3)[nH]n1)CCNC2=O 1857727379 QAQIEGBAKQJBTG-JGCGQSQUSA-N 678.750 3.828 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2c(F)cccc2Cl)cc1 1875360647 KJFOBEOATXDDMG-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 1129053 OHUOFPFOKPCVOK-FQEVSTJZSA-N 509.506 3.697 0 50 KHAA COc1ccc(C)cc1NC(=O)c1oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1C 3048222 LVFCHWCOPBRFQM-UHFFFAOYSA-N 500.573 3.838 0 50 KHAA COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 16227535 ALDKNYBZMAQIEI-UHFFFAOYSA-N 518.975 3.978 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(CC(C)C)on3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952856429 FHIMWCMCPFFSJQ-IZEXYCQBSA-N 634.730 3.621 0 50 KHAA Cc1nc2ccc(C(=O)N3CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)c4ccc(cc4)C3)cc2[nH]1 1704316481 RFCRHKLDGZAJGC-SWROZOJRSA-N 693.849 3.800 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3csc4ccccc34)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704321592 AYTLMQYILPOWMN-NSQMQTOTSA-N 677.868 3.758 0 50 KHAA COc1cccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)c1 1857800198 ZYDCKLBWAPBCPR-UHFFFAOYSA-N 511.531 3.878 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)CC(C)C)CC(=O)N[C@H]2C(C)C 2356134533 RFADRPOSJRGNBK-SNOBZRMMSA-N 608.765 3.973 0 50 KHAA COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1 3963610 JEMJAABFSYOLAP-UHFFFAOYSA-N 583.601 3.997 0 50 KHAA in-vitro CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H]2C)O[C@H](C)[C@H]1OC(C)=O 255985947 LQCLVBQBTUVCEQ-OCZFFNKLSA-N 813.979 3.621 0 50 KHAA biogenic COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12 584905599 ZDNGJXBUEQNFBQ-GCJKJVERSA-N 550.637 3.864 0 50 KHAA in-vitro COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c3c(c2)OCCO3)C[C@H]1C 888089592 PTNIEIVGIACRRZ-VOZGCOFFSA-N 652.056 3.618 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc3ccccc3o2)CCNC(=O)COc2cc(ccc2OC)C1 1775984006 GFQVSTVHCGEPIG-UMSFTDKQSA-N 619.715 3.881 0 50 KHAA CS(=O)(=O)N1CCC(c2cn(CCCCCCCCCC(=O)N3CCc4c(C(=O)O)ccc(F)c4C3)nn2)CC1 1875324471 AAPLELNEYMODNQ-UHFFFAOYSA-N 577.723 3.960 0 50 KHAA CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)N[C@H]3CCN(c4ccccn4)C3)ccc2OC)cc1 2325874167 CKZKALZIOIYMIZ-FQEVSTJZSA-N 511.604 3.690 0 50 KHAA CC(C)NS(=O)(=O)c1cc(NCc2ccc(-c3ccco3)cc2)cc(C(=O)N[C@H]2CCCCNC2=O)c1 14742805 ROAXJUXOBWHVJE-DEOSSOPVSA-N 524.643 3.644 0 50 KHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)s1 15636992 XWKOLPYDFMIRPQ-UHFFFAOYSA-N 505.691 3.931 0 50 KHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 245238366 LZCWKWTUAHYDHP-FGLODJBASA-N 595.092 3.667 0 50 KHAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499942 RUEZRUSCFUKLOZ-DMFVIFBCSA-N 512.536 3.861 0 50 KHAA biogenic Cc1c(C(=O)O)sc(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(=O)O 958527412 HWOFDNHOEIRORJ-UHFFFAOYSA-N 556.618 3.708 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ncccc3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615711492 UHMKQGGYFZVULW-WDYNHAJCSA-N 630.742 3.918 0 50 KHAA COCCn1c(=O)nc(O)c2ccc(-c3c(O)c(C)c(O)c4c3OC3=Cc5c(c(C)nn5-c5ccccc5)C(=O)[C@@]34C)nc21 1772493113 JYOXZKLENHJRIR-YTTGMZPUSA-N 593.596 3.912 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cccc(F)c2)CCNC(=O)COc2ccc(cc2OC)C1 1775983832 CRJLOZZVJSLTBG-XIFFEERXSA-N 613.727 3.910 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)CCc2c[nH]c3ccccc23)CCCNC(=O)COc2ccc(cc2)C1 1857702142 BFDMHIFVCIDKBL-PGUFJCEWSA-N 634.774 3.553 0 50 KHAA COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)cc1 1128437 BZFNYLVLPHUNJV-ZDUSSCGKSA-N 504.410 3.808 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(C)cc2)cc1Br 1145424 XEGGVRXXHWRRFS-UHFFFAOYSA-N 596.525 3.996 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl 2529321 WLRCCXSXFYTKCW-XPCGLTFESA-N 541.025 3.776 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2889928 ORHPWXCSLTYLFJ-VEOZPNHKSA-N 542.613 3.658 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@@H]21 245231623 GTVSMISIUWRXAW-GFCCMJILSA-N 586.641 3.925 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCCOC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527633 DAWRLKNRIOIVCW-WZONZLPQSA-N 555.672 3.595 0 50 KHAA COCC[C@]1(C(=O)NC2CCOCC2)CNC(=O)CCCN(C(=O)CCCc2c[nH]c3ccccc23)CCCNC(=O)COc2ccc(cc2)C1 1875240355 BCDHKYNPJVZKQP-LDLOPFEMSA-N 703.881 3.675 0 50 KHAA Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CC1)c1ccccc13 1875242203 MSLFWZAFPUUCCG-IBTIJVNASA-N 553.707 3.711 0 50 KHAA CC1(C)CC(=O)C(CCS(=O)(=O)Oc2ccccc2)(CCS(=O)(=O)Oc2ccccc2)C(=O)C1 4064088 RKBBJZTTWSAQJD-UHFFFAOYSA-N 508.614 3.529 0 50 KHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)C1 101598754 VDTDSTGQCUXQHV-SFTDATJTSA-N 536.698 3.868 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]1NC(=O)CC2 952864335 UWCGKLSWNWSRKS-URLMMPGGSA-N 598.700 3.983 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1ccc(C)n(C)c1=O)CCCC(=O)N[C@H]2Cc1ccccc1 1772818044 XDTFQSWYISCMQT-LSYYVWMOSA-N 687.823 3.640 0 50 KHAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(-c2ccccn2)no1 1776111938 YLASRNULKLSVRR-KRWDZBQOSA-N 516.645 3.864 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)CCc2cc(Cl)no2)CCNC(=O)COc2ccc(cc2OC)C1 1857688820 GEFUMFRAAIYVAG-JGCGQSQUSA-N 649.185 3.731 0 50 KHAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCNC(=O)c2nn(CCC(C)C)c3c2C[C@@H](CC3)NC(=O)CCC1 2100533478 QURCUZKVSWCEHD-XMMPIXPASA-N 574.726 3.851 0 50 KHAA Cc1cccn2cc(-c3ccc(NC(=O)C(=O)N4CCN(c5cnn(-c6ccccc6)c(=O)c5Cl)CC4)cc3)nc12 2325879163 KSYXOTPYMJPIGH-UHFFFAOYSA-N 568.037 3.796 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2189797 XRXBZEOSLTWRSX-LMSRTUJASA-N 574.611 3.774 0 50 KHAA CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 256005526 UXDPXZQHTDAXOZ-OERDOUMASA-N 705.839 3.593 0 50 KHAA endogenous,in-man CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(Cl)c3O)c(=O)n2[C@H]1c1cccs1 408780442 YPCAJXMMHKUSRP-KCPLEYNQSA-N 539.860 3.981 0 50 KHAA CCCCSCc1cc(C(=O)N2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)oc1C 952856073 HJJHILSCRZKRGP-NRFANRHFSA-N 616.781 3.725 0 50 KHAA O=C1NCCCCN(C(=O)c2ccc(N3CCCC3=O)cc2)CCCN(C(=O)c2ccccc2)[C@H]2C[C@@H]1N(C(=O)COc1ccc(F)cc1)C2 1704321940 ISWAVROUSPCNAQ-WEZIJMHWSA-N 683.781 3.886 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@@H]3CCOC3)CC1)C(=O)NC2 1772707611 WILDCKDHABTPEV-RUZDIDTESA-N 645.709 3.711 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)C2CCN(CCO)CC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775978850 WHLDWIIVUVLWAY-NSOVKSMOSA-N 723.966 3.963 0 50 KHAA COCc1nc([C@H](NC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)c2ccc(OC)cc2)n[nH]1 1776111770 PCORMXPKEYMXMI-MUUNZHRXSA-N 587.677 3.757 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CN1CCOc3ccccc3C1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857705095 SJVGQPYVBXSBGH-UHFFFAOYSA-N 582.701 3.932 0 50 KHAA CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C[C@H](C)c2ccccc2)o1 1875255157 RIWWWZOFXSGEHV-IBGZPJMESA-N 560.698 3.955 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C)C1(C)C 4044200 DPJBNJXKIUPHQJ-UHFFFAOYSA-N 563.675 3.707 0 50 KHAA CC(=O)Oc1ccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4ccc(OC(C)=O)cc4C(=O)O)C5=O)cc3C2=O)c(C(=O)O)c1 29061052 NZZJZOMUSWCWIM-UHFFFAOYSA-N 676.546 3.766 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 150439389 PXFNVGOLJRRILJ-JUTHHCEFSA-N 650.491 3.524 0 50 KHAA CO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 228902009 BHNKLOPDHHNVKE-GFEQUFNTSA-N 530.655 3.821 0 50 KHAA O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 653714978 MRYCNTHLPRENBA-UHFFFAOYSA-N 534.671 3.833 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)c2sc(C(C)C)nc2C)CCCNC(=O)COc2ccc(cc2)C1 1857706359 HAFNOKQQJAOGHR-JGCGQSQUSA-N 630.808 3.641 0 50 KHAA COCCc1noc(-c2cc(Cl)ccc2NC(=O)N2CCN(Cc3nc(O)c4ccccc4n3)CC2)n1 1875351162 MXELVPFZOBMABR-UHFFFAOYSA-N 523.981 3.577 0 50 KHAA Nc1nnc(SCC(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)s1 2860237 GXTLNSJAUYJOLE-UHFFFAOYSA-N 508.463 3.740 0 50 KHAA O=C(Nc1ccc(I)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101732018 GDVPJAMJKAFXSN-ZNRKGROKSA-N 514.363 3.872 0 50 KHAA Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)C[C@@]2(O)C(=O)Nc3ccc(Br)cc32)c1 253427128 LBSMSBOBKJDKOA-QHCPKHFHSA-N 515.385 3.971 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 253476389 GPARBZTZAHGRDH-QMWWKSSUSA-N 610.745 3.664 0 50 KHAA biogenic Cc1noc(C)c1C(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952856474 HAWXRFBFUATTDC-LITSAYRRSA-N 524.581 3.737 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1c(C)nc3sccn13)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775981178 QLKXSGIGQGAMHC-XMMPIXPASA-N 642.738 3.945 0 50 KHAA Cc1ccc(CNS(=O)(=O)c2cnc(NC[C@H]3CN4CCC[C@H]4CO3)c(Cl)c2)c2ccccc12 1875350256 GPCNMVGWSBZIGK-PMACEKPBSA-N 501.052 3.950 0 50 KHAA CC1(c2cn(-c3ccc(Cl)c(Br)c3)nn2)CN(C(=O)c2cnc3c(c2)c(O)nc(=O)n3Cc2ccccc2)C1 2325836306 IYBQRNMQXCNGRH-UHFFFAOYSA-N 606.868 3.956 0 50 KHAA O=S(=O)(c1ccc(Cc2nc(-c3ccc(OC4CCNCC4)c(F)c3)no2)cc1)N1CCCCC1 2325849802 AWJIHOKRSFDMIP-UHFFFAOYSA-N 500.596 3.772 0 50 KHAA O=C1CC[C@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)c5nn(-c6ccc(Cl)cc6Cl)c6c5CCCCC6)CC4)cc3C2=O)C(=O)N1 2325899685 QXKDMKJLNJEKFW-VWLOTQADSA-N 667.525 3.951 0 50 KHAA CCOC(=O)Cc1nnc(NC(=O)[C@@H](CC)Sc2nnc3c4cc(Br)ccc4n(C)c3n2)s1 2746330 RYUFNNUXJBPWIR-CYBMUJFWSA-N 550.464 3.746 0 50 KHAA COc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCC(C)CC3)c3ccccc3c2=O)cc1Cl 8609539 YVKGGNOFNIWPMZ-UHFFFAOYSA-N 504.008 3.723 0 50 KHAA aggregator COCc1nc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n[nH]1 888089406 AJEZWSRMYYZJEB-JOCHJYFZSA-N 608.696 3.739 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)c1ccc3nnc(-c4cccn4C)n3c1)CCNC(=O)CC2 1857723918 CIIMUMPRFQXWEH-NDEPHWFRSA-N 677.762 3.954 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(Cc1cscn1)CCNC2=O 1875240950 KVDTXQZUYPKEAG-HHHXNRCGSA-N 589.722 3.548 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)NC1CCCCC1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940193579 DNNYIBIAVIYMFW-MHZLTWQESA-N 602.736 3.529 0 50 KHAA COc1ccc(-n2ccnc2CN2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)cc1 1940195917 WAALUDJQUIXCRI-GDLZYMKVSA-N 599.736 3.676 0 50 KHAA NC(=O)c1csc(C(=O)N[C@@H]2c3ccccc3C[C@H]2NC(=O)C2(c3ccc(F)cc3Br)CC2)c1 2325877739 ZBIZAQNZVHMFEA-TZIWHRDSSA-N 542.430 3.992 0 50 KHAA Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)CC1 16319497 YVLYYRIESBDPHH-UHFFFAOYSA-N 514.047 3.855 0 50 KHAA O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)c2ccccc21 150343508 PPVLOBOBMGTZAY-YTTGMZPUSA-N 633.661 3.585 0 50 KHAA CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C 210532498 BHNKLOPDHHNVKE-ZSXDVEMLSA-N 530.655 3.821 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(NC(C)=O)cc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1857698944 BHLHYMAHRJTQIS-UMSFTDKQSA-N 671.191 3.747 0 50 KHAA O=C(c1ccncc1)N1CCC(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)CC1 1857706528 JUTKVEVUNGCGPU-AREMUKBSSA-N 518.658 3.559 0 50 KHAA CCOC(=O)Nc1ccc(NS(=O)(=O)c2ccc3oc4cc(-n5cnnn5)ccc4c3c2)cc1OC 12413609 UKAIBEITRDJJGI-UHFFFAOYSA-N 508.516 3.940 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCn3nc(C)c(C)c3C)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952865585 SAXOTIPOUKWSSQ-NYDCQLBNSA-N 629.758 3.849 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800414001 KICMSIIZCHRMSI-ZEQRLZLVSA-N 736.921 3.590 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cc3c(nc2OC)CCC3)CCNC(=O)COc2ccc(cc2OC)C1 1857701319 SBFJXLADPXJQCS-BHVANESWSA-N 666.816 3.663 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(Cc3ccc(-n4ccnc4)cc3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875328346 MPLOSYQFMXPGSQ-UHFFFAOYSA-N 567.675 3.731 0 50 KHAA Cc1c(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872962 AJKYPQZLHLAYRK-FQEVSTJZSA-N 526.877 3.826 0 50 KHAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 12190322 KQRXMQHZFKMXQE-MHZLTWQESA-N 534.657 3.817 0 50 KHAA CCCCCC(=O)CC1=Nc2nnc(CCCCc3nnc4n3C(=O)C(CC(=O)CCCCC)=N4)n2C1=O 25573387 QOCOKVDSSOKSHL-UHFFFAOYSA-N 522.610 3.967 0 50 KHAA COc1ccc(CCNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 101754163 AVIIALQDRNSGCN-FCHUYYIVSA-N 549.668 3.833 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615691910 ACHHEFZKYGLYDJ-WDYNHAJCSA-N 556.663 3.514 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc(N(C)S(C)(=O)=O)cc4)C3)[C@@H]2CCCC(=O)N1 1857740518 QWDXIEPGIVSRPN-CEMRLSHNSA-N 574.788 3.503 0 50 KHAA COC(=O)c1ccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 1075922 LYKUXYCSQDFQPF-UHFFFAOYSA-N 507.494 3.533 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2N(C(C)=O)C1(C)C 4091161 WJBBSOOWJVIZJH-UHFFFAOYSA-N 591.685 3.624 0 50 KHAA O=S(=O)(c1ccc(F)cc1F)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 102417186 QNTIUNZTVFVMGR-UHFFFAOYSA-N 542.652 3.910 0 50 KHAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OP(=O)(O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 253499943 RUEZRUSCFUKLOZ-MHFKKGHZSA-N 512.536 3.861 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3ccccc3O)CC[C@@H]1OCc1cccc(c1)O2 1615708651 KCVVOYJZMFQMIC-IAPPQJPRSA-N 559.619 3.585 0 50 KHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2nn(Cc3ccccc3)c3ncccc23)CCCN1 1875240110 ILWGJFPSIQJAEH-RUZDIDTESA-N 538.652 3.512 0 50 KHAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)[C@@H](Cc3ccccc3)N3C(=O)N[C@@H](Cc4ccccc4)C3=O)CC2)c(C)c1C 2325834466 LIHILLBZNPIOCR-XZWHSSHBSA-N 616.784 3.836 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)Cc2ccccc2Cl)CC1=O 2356137537 PAPXEGBCSVRAMN-YTTGMZPUSA-N 581.157 3.844 0 50 KHAA Cn1c(=O)c2c(ncn2C[C@H](COCc2ccccc2Cl)OCc2ccccc2Cl)n(C)c1=O 1133043 WXHIVVZZPCXDJQ-GOSISDBHSA-N 503.386 3.543 0 50 KHAA COc1ccc2cc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)ccc2c1S(=O)(=O)Nc1ccc(C(=O)O)cc1 59627220 HUCWKFXZFQVNGY-UHFFFAOYSA-N 556.574 3.846 0 50 KHAA O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc1OCCOCCO2)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 252441350 RUDHEKPVEXODBM-LQKJHIRSSA-N 792.886 3.791 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(CN4CCCC4)o3)C[C@H]1NC(=O)CN(C)C2=O 1615696246 KRONNAIPZYWEMZ-IZLXSDGUSA-N 586.689 3.978 0 50 KHAA CC(C)Cc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)no1 1616117931 JMXJPFGGQMJXFS-WDYNHAJCSA-N 574.678 3.986 0 50 KHAA O=C(c1ccncc1)N1CCC(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)CC1 1857706529 JUTKVEVUNGCGPU-SANMLTNESA-N 518.658 3.559 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)Cc1cc(C)no1)CCN(C(=O)c1oc(C)nc1C)CCC(=O)NC[C@H]1CCCN3C1 1875240308 QJGKIBJCYHLNED-XMMPIXPASA-N 703.797 3.612 0 50 KHAA COc1ccc(CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)cc1OCCN1CCOCC1 1940195362 OKUNQBIMJVFHMJ-RRPNLBNLSA-N 603.716 3.943 0 50 KHAA COc1cc2ccc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1c(-c3ccccc3)noc1C)CCCNC2=O 2356160391 QCCNPEIFEOJKNO-LJAQVGFWSA-N 629.718 3.727 0 50 KHAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)c1ccc(Br)cc1 1111443 WBYVCEOUCWXGPY-UHFFFAOYSA-N 519.421 3.983 0 50 KHAA CCOc1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 59775533 IPAJVKHJUCJAHF-UHFFFAOYSA-N 530.599 3.954 0 50 KHAA COc1c(O)cc2oc(-c3cc(CC[C@H](C)CO)c4c(c3)C[C@H](O)C(C)(C)O4)c(OC)c(=O)c2c1O 299817393 AOOXRYIETPBDAU-DJJJIMSYSA-N 500.544 3.524 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C(C)C)nn3C)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952868289 IPVGLPBHXZAXJW-YTMVLYRLSA-N 573.694 3.657 0 50 KHAA Cc1ccc(C)c(-n2cnc3cc(C(=O)N4C[C@H](C)N(Cc5cn(-c6nc(N7CCCCC7)nc(N7CCOCC7)n6)nn5)[C@H](C)C4)ccc32)c1 2325831627 LQHRCVZIIBZEIJ-HNRBIFIRSA-N 690.857 3.970 0 50 KHAA CSCC[C@@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O 2920905 GTBKMENUFIXGPI-JFBXQDQPSA-N 546.237 3.898 0 50 KHAA COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 13740974 PWIPORDFWDZCJG-MUUNZHRXSA-N 506.507 3.848 0 50 KHAA in-vitro COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccc(NC(C)=O)cc3)C2)c1 14531505 OSHOTGOACZHMLU-MUUNZHRXSA-N 515.610 3.766 0 50 KHAA COc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 59608038 JHKMMPPSCJRDCK-MHZLTWQESA-N 546.649 3.831 0 50 KHAA O=C(N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 137335379 HEXYBRJMLVMRGX-BBEGDGIKSA-N 534.296 3.922 0 50 KHAA Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1 214225244 PRJHEJGMSOBHTO-UHFFFAOYSA-N 524.883 3.672 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccccc3)C[C@H]1NC(=O)CN(C)C2=O 1615708792 XUQNRVHBZJQVPB-FTJBHMTQSA-N 513.594 3.789 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)Cc1cccc(F)c1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704317128 FYJJMIMLRVTRPK-PZUNEJSGSA-N 509.622 3.720 0 50 KHAA Cc1nc(CC(=O)N2CCCNC(=O)[C@H]3CN(C(=O)C4CCCCC4)C[C@@H]3c3cccc(c3)OCC2)cs1 1875239846 FWNKZTQTRLDKBT-FTJBHMTQSA-N 538.714 3.544 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccccc2C)cc1 1146963 RDHHJCXMKHDIGN-UHFFFAOYSA-N 501.630 3.533 0 50 KHAA CCCOC(=O)c1c(NC(=S)NC(=O)c2c(I)cnn2C)sc2c1CC[C@H](C)C2 2111031 XMUHKZXPSINUBB-JTQLQIEISA-N 546.456 3.905 0 50 KHAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 59626552 NBCKWEUIJXFQJN-UHFFFAOYSA-N 562.618 3.686 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)Cc2ccc3c(c2)OCO3)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703216 YHFVUGCKJUYHCJ-SANMLTNESA-N 662.715 3.851 0 50 KHAA CCCn1cc(C(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)C2)CN(C(=O)Cc2ccccc2Cl)C[C@@H]43)c(C)n1 1875240246 NUNIBINRUDWKEO-OOOSNSGVSA-N 620.150 3.843 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2916610 KIDGAZZFPGRGOA-ZMUHTPIZSA-N 533.831 3.920 0 50 KHAA O=C(N[C@@H](C(=O)OCC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1)c1ccccc1)c1ccccc1 12375964 KFROHVBORWBGLA-UGMUEJTRSA-N 515.654 3.814 0 50 KHAA O=C(N[C@H]1CC[C@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 59201371 CGDZXLJGHVKVIE-KXBFYZLASA-N 566.531 3.686 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 150353026 CPCRJSQNWHCGOP-OWXYEIQMSA-N 705.839 3.593 0 50 KHAA in-vitro COc1ccc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1CN1CCCC[C@@H]1c1cccnc1 150410883 QTGGYEPVYZNWEI-OAQYLSRUSA-N 636.800 3.942 0 50 KHAA O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@@](S(=O)(=O)c6ccccc6)([C@@H]14)[C@@H]1C[C@@H]([C@H]2CCS(=O)(=O)c2ccccc2)[C@H]3[C@@H]51 247703129 BDGOYPZTCYTJMT-RQDMILHXSA-N 508.661 3.656 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@H](C(=O)O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253408607 KWYBZZXBLAESJZ-NGQVCNFZSA-N 603.672 3.997 0 50 KHAA biogenic COCc1nc(-c2ccc(NC(=O)CNc3ccc4c(cc3=O)[C@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cc2)n[nH]1 409413222 FLLNNFLVVBJTDW-XMMPIXPASA-N 628.686 3.845 0 50 KHAA C[C@@H]1O[C@H](O[C@@H]2[C@H](O)C[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@@H]4CC[C@]5(C)[C@H](CCC[C@]56CC[C@]5(C)[C@H](C7=CC(=O)OC7)CC[C@]5(O)C6)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O 670420048 YSSVAEDGJWDCGZ-BBXAJRCQSA-N 778.977 3.782 0 50 KHAA CCCCc1ncc(CN2CC[C@]34C(=O)N(CC(=O)NCCCOc5cccc(c5)[C@H]23)c2ccccc24)[nH]1 952857166 MAGBRVXZXPJAHB-MFMCTBQISA-N 513.642 3.883 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)Cc3cccnc3)CCCNC2=O)N(C(=O)CCc2nc3ccccc3s2)C1 1704321888 HLVBDRXTLXGCBT-YTMVLYRLSA-N 698.846 3.782 0 50 KHAA Cc1c(CN2C[C@@H]3NC(=O)c4cc(cc(C(=O)O)c4)OCC(=O)NCc4ccc(cc4)O[C@H]3C2)oc2ccccc12 1772704952 UTUJLIWHZOTDSI-LSYYVWMOSA-N 555.587 3.510 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1cncc(Cl)c1)CCCCNC2=O 1857703071 HVWCRMYFHXUXPW-SSEXGKCCSA-N 652.148 3.968 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2cncn2C)C[C@@H](c2ccccc2)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)c2csc1n2 2356137019 ONPPEGKIAXIDHQ-ZTCOLXNVSA-N 668.805 3.851 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 845802 HPQIWJDHYPHYBT-FQKMCRJQSA-N 586.622 3.964 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCN(C(=O)c4ccco4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 150653287 ZZSCCUVYHGSCNQ-FKAPRUDGSA-N 646.741 3.877 0 50 KHAA biogenic CCOC(=O)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]32)c2ccccc21 248188926 JMXMFWMSRKNQRT-UCUIACNSSA-N 525.605 3.769 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCc3cccnc3)CC[C@@H]1OCc1cccc(c1)O2 1615703639 IWDSRBPXHJWXJK-WDYNHAJCSA-N 572.662 3.593 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(Cn3cccn3)o1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775983310 KDCFGETUXXGNFS-HHHXNRCGSA-N 652.708 3.765 0 50 KHAA C[C@]1(C(=O)NCCCCNC(=O)[C@@]2(C)CC2(Br)Br)CC1(Br)Br 2772556 DRYRIMWOZXYBKU-VXGBXAGGSA-N 567.942 3.791 0 50 KHAA CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 15919232 FNBYACVHFBEFHX-UHFFFAOYSA-N 527.618 3.777 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97962749 MMOTVZLWHDGHET-AJASBIQKSA-N 623.687 3.568 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150656300 GVUYKDYEPJVYJM-VCRBVTTPSA-N 651.115 3.962 0 50 KHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 245238367 LZCWKWTUAHYDHP-HRQJWLANSA-N 595.092 3.667 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253390372 GVUYKDYEPJVYJM-MPKDHACQSA-N 651.115 3.962 0 50 KHAA COc1ccc2cc1OCCCN(Cc1ccncc1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775979989 RHBPKQFRSMRSOI-AREMUKBSSA-N 569.662 3.682 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccccc2)CCNC(=O)COc2ccc(cc2OC)C1 1775982281 NOOIHBLDEDNRDJ-XIFFEERXSA-N 595.737 3.771 0 50 KHAA O=C(Cc1csc(CCC(F)(F)F)n1)NC[C@@H](NC(=O)c1cc(O)cc(=O)o1)c1cc(F)cc(Cl)c1 2325876534 YQAJINBETSLWDF-MRXNPFEDSA-N 547.914 3.919 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCN(C(=O)c2cnn(Cc3ccccc3)c2)CCCC1=O 2356136111 HBFLQOYIYYMZRE-PGUFJCEWSA-N 612.775 3.506 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1220764 SHXILUHYSZNEGO-UHFFFAOYSA-N 513.572 3.505 0 50 KHAA O=C(NCCN1CCOCC1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 101965043 ZAWSOECREMGNGP-XZWHSSHBSA-N 540.708 3.854 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C[C@H]1Cc3c(C)nc(C)nc3O1)CCCNC2=O 1704323060 SVYNKELIGKHANS-JOCHJYFZSA-N 577.657 3.869 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 650101 ZBGQFYOBKZQBRX-MKWGYRPRSA-N 527.650 3.716 0 50 KHAA O=C(NCCCCNC(=O)[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 100698648 JAQGDCMPYKVIFT-FIRIVFDPSA-N 628.685 3.944 0 50 KHAA Cc1nccc(-c2ccccc2)c1C(=O)N1CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCNC(=O)C1 1857740106 ICXGBDXXBBCASA-YTTGMZPUSA-N 672.790 3.855 0 50 KHAA O=C(c1cnccn1)N1CCCCN(C(=O)c2onc3ncccc23)CCn2ccnc2-c2cccc(c2)OCCC1 2356138004 DWKJHKYBUZPBET-UHFFFAOYSA-N 566.622 3.724 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 1118840 DXQRGYOKKPGOFC-UHFFFAOYSA-N 501.630 3.551 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(I)c(OC2CCCC2)c(OC)c1 1131882 KNPDHVXPFIPRLG-INIZCTEOSA-N 502.374 3.587 0 50 KHAA NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1 1299389 BOCPODSKRTZGIK-UHFFFAOYSA-N 509.389 3.922 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023366 CKRMEAQSAWWREQ-LOSJGSFVSA-N 522.623 3.821 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 9046615 BESXKPFSVUZZSR-WLGHQHAYSA-N 504.608 3.631 0 50 KHAA O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 43203371 AZAANWYREOQRFB-SETSBSEESA-N 557.601 3.773 0 50 KHAA investigational CCOC(=O)C(COC)(Oc1ccc(Oc2ccc(I)cc2)cc1)C(=O)OCC 44126687 RGASHOAMVMXUPU-UHFFFAOYSA-N 514.312 3.974 0 50 KHAA COC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586873 ZEEKBDZRKQGPAC-OAQYLSRUSA-N 569.607 3.642 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(C)nc3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616068668 NCUBIEQBAYSTOF-WDYNHAJCSA-N 588.705 3.959 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)Cc1csc(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857701354 PJFLLEGIDKYPCD-AZLTWDCOSA-N 742.947 3.786 0 50 KHAA CCCCn1c(=O)nc(O)c2c1nc(CCC(=O)Nc1ccc(NC(=O)NC[C@H]3CCCO3)cc1)n2CC(C)C 1875257274 QFRJKWHTQAUDEC-OAQYLSRUSA-N 553.664 3.627 0 50 KHAA COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccccc2OC)c1 59603140 ISLILPIVKKECGM-UHFFFAOYSA-N 579.704 3.794 0 50 KHAA O=C(NCCOCCOCCNC(=O)Nc1cccc(I)c1)Nc1cccc(I)c1 97950583 JVPBTJMERBLCBJ-UHFFFAOYSA-N 638.244 3.872 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838376 RWUVGDBMEDTEOD-PLMBTIQCSA-N 614.676 3.930 0 50 KHAA CCOc1ccc(Cc2cc([C@@]3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1 137877137 MBPMRVCKHDMVOU-CMPUJJQDSA-N 607.052 3.886 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(COC)n1 888090550 HXIRFBWQLBDSHJ-VZAVBHJOSA-N 608.696 3.593 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(Cc3c(C)cnn3C)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952857177 QAEMKKNTUWOYEP-LMSSTIIKSA-N 577.726 3.657 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1ccc3nc[nH]c3c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857689158 JYVCPZFZQVQRND-PXEIHTCKSA-N 747.901 3.968 0 50 KHAA CC[C@@H]1NC(=O)CCCN(CC2CC2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857706563 LFXFIZUKJZFTER-DEOSSOPVSA-N 554.663 3.763 0 50 KHAA CN1C(=O)N[C@](C)(c2ccc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871553 PZNBJRNEBHKQOZ-DLFZDVPBSA-N 568.655 3.991 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 9046614 BESXKPFSVUZZSR-NLZIUFDSSA-N 504.608 3.631 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 150363617 XQYGXXQKZPMKEH-YOKWNPFVSA-N 650.491 3.524 0 50 KHAA COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC 169365783 KFDDPVMIQMFHBI-IHKZCVOGSA-N 578.662 3.919 0 50 KHAA CCc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 251981941 GFMHPHQBITXXLU-WYUKLCAOSA-N 548.599 3.669 0 50 KHAA Cc1cccc(N2CCN(CC(=O)N3C[C@H]4NC(=O)CCc5ccc(O)c(c5)Oc5cccc(c5)[C@@H]4C3)CC2)c1 1875239986 CDYOUUDUWZNDNP-WUFINQPMSA-N 540.664 3.672 0 50 KHAA COc1ccc(CCNS(=O)(=O)c2cc(C(=O)N3C[C@@H](C(=O)O)C[C@@H](c4cnn(C)c4)C3)c(Cl)cc2Cl)cc1 1875350818 BGLAORCSWQMMEQ-MSOLQXFVSA-N 595.505 3.587 0 50 KHAA COc1ccc2cc1OCCCN(CC1=Cc3cccc(OC)c3OC1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940196904 CVTPUHZDWXEYEE-PMERELPUSA-N 651.764 3.972 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)CCCOc2ccccc2)CC1=O 2356133958 PFGBGMGDRYUYAA-UUWRZZSWSA-N 590.765 3.807 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccccc1 2911735 GDWMOPDNWWGMJQ-AFHVAHMMSA-N 543.439 3.578 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc(O)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 263585486 JFCWSTHRSOFFSV-QFIPXVFZSA-N 533.581 3.619 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)c3n[nH]c4c3CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952856669 BYYVYKHJALPKTJ-VMPREFPWSA-N 601.704 3.870 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3cnc(C4CCCCC4)nc3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 952864717 LOHURRYZYZRUTH-KYJUHHDHSA-N 600.720 3.700 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2ccc3ncccc3c2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772706989 SGQZZSXDZGSBPE-QOCGDCEFSA-N 698.869 3.945 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(S(=O)(=O)c2ccc(C)s2)CCNC(=O)COc2ccc(cc2OC)C1 1857702387 LKIDMKAPEVFNMM-HKBQPEDESA-N 651.848 3.689 0 50 KHAA CCn1cc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)NCc2ccco2)n1 2793377 SYZOYQSAQMKFPI-NSHDSACASA-N 517.306 3.912 0 50 KHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 2851768 XCRVEKAJLKIFQD-UHFFFAOYSA-N 536.427 3.798 0 50 KHAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 2878058 BREDKCZGLXSFBQ-UHFFFAOYSA-N 514.600 3.519 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 100703064 RSFXNDGBQIKNHZ-BUDOKORBSA-N 547.452 3.548 0 50 KHAA COc1ccccc1C(=O)OC[C@H]1O[C@@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC 101136922 JLVRZJNKSOOYJV-CPBHOCDRSA-N 566.559 3.692 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 257474076 LKYNAQSYQLFTCM-UVLVMLHWSA-N 562.744 3.515 0 50 KHAA biogenic COc1cc2nc(CSCCNC(=O)CC3(c4oc(C)cc(=O)c4O)CCSCC3)nc(O)c2cc1OC 1776111634 IJPOZSMYTQZFBS-UHFFFAOYSA-N 561.682 3.524 0 50 KHAA O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)N[C@@H](Cc1csc2ccccc12)C(=O)O 1875322443 SXOJAEYMWNPXAT-OZXSUGGESA-N 527.602 3.527 0 50 KHAA Cn1nc(C(F)(F)F)cc1-c1cn(C2CC(NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)C2)nn1 2325850822 IPXIYTAKNJINBM-CBNMVNINSA-N 537.546 3.558 0 50 KHAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2O)c(C)c1 2887134 XVZMPKNCCCGBRE-UHFFFAOYSA-N 509.613 3.635 0 50 KHAA O=C(CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1)c1ccc(F)cc1 15441341 GINUXNIPBZWTIL-UHFFFAOYSA-N 506.606 3.689 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccccc1OC 100811425 RHVWNFVCPCWEGX-XXMKCSCWSA-N 544.585 3.765 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)CN(C(=O)CCc1ccc(-c3ccc(Cl)cc3)[nH]1)CC(=O)N[C@H]2Cc1ccccc1 1704317920 LABLJSYXOYGZDX-YYSPBGNDSA-N 687.245 3.756 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccc(CN3CCCCC3)cc1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772818324 QAKCDKDQOIKKKZ-LDNVYYCDSA-N 684.886 3.556 0 50 KHAA 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=C/c3ccccc3)C(C)=C1C2(C)C 1772820363 PPZXDJGRIUOJEB-OGOZPVFZSA-N 716.780 3.917 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1cn3ccsc3n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857706395 IKSPIQLTJJSENN-UNPOMIEPSA-N 753.930 3.801 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC4(CC3)C(=O)N(C)c3ccccc34)cc(c1)-n1ccnc1-2 1857725033 SRUDWBSZCOOHOX-UHFFFAOYSA-N 577.641 3.707 0 50 KHAA CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccco4)C(=O)N23)cc1 2967850 FMEYTUUQQLNLCF-JOCHJYFZSA-N 531.594 3.715 0 50 KHAA CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4)c(=O)n32)ccc1OC(C)=O 100840034 OGSXHDDNXMVDEU-LXYLXTGBSA-N 564.660 3.767 0 50 KHAA COC(=O)C[C@@H](c1ccccc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585177 FYUYGAZWQCGQDT-NRFANRHFSA-N 509.555 3.625 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc3c(c2)OCCO3)C[C@@H]1C 888089450 DDPLWJVODFTWIK-TTYVNRHESA-N 622.030 3.610 0 50 KHAA CCc1nccn1CCC(=O)N1CCCOc2cc(ccc2OC)Cc2[nH]c3ccccc3c2CCNC(=O)C1 1857705816 XAIIQYGGGCSCFJ-UHFFFAOYSA-N 543.668 3.886 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cccc(O)n1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724632 KZUUEQUVSKOZPH-UHFFFAOYSA-N 541.608 3.516 0 50 KHAA Cc1ccc(C)c(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)c1 712243 UMXHYFZHJCOTGZ-UHFFFAOYSA-N 504.612 3.935 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)c(OC)c1 2884451 JKUDHWJECHEUQE-UHFFFAOYSA-N 512.993 3.967 0 50 KHAA CCN(CC)CCN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3=O)CC1 12247980 YASPXIGWYXQIEA-UHFFFAOYSA-N 536.673 3.517 0 50 KHAA COC(=O)c1cc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)ccc1Cl 59603405 UFPBBTIYFAPPMG-UHFFFAOYSA-N 579.027 3.995 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 95098933 LKYNAQSYQLFTCM-GYXNDICUSA-N 562.744 3.515 0 50 KHAA biogenic,in-vitro C[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 245329194 YEWQGSQPRAETAP-ADHBEUFMSA-N 580.681 3.808 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 263585363 HVBQZDZDLDUIAR-XXOLEGEISA-N 727.925 3.955 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)cc2)C[C@H]1C 888088949 ZJOAPWZDBPOHGY-IPAQCRBRSA-N 579.993 3.544 0 50 KHAA COCCc1noc(CN2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(c(OC)c2)Oc2ccc(cc2OC)CNC3=O)n1 1772705980 UNVCAZSASIYKKA-UHFFFAOYSA-N 687.750 3.920 0 50 KHAA Cc1cc(C(F)(F)F)n(-c2nc(C(=O)N3CCCNC(=O)Cn4nc(C)nc4[C@H](C(C)C)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCC3)cs2)n1 1772714108 ZPEMCGOYJOVSJA-GIGWZHCTSA-N 742.829 3.539 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1ccccc1)C2 1772714602 ZDYWDIFKXOVKST-RUZDIDTESA-N 530.625 3.683 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2cccc(CN)c2)CCCNC(=O)c2csc1n2 1772818358 QYCDAZCFCPUWOI-CUBQBAPOSA-N 659.838 3.861 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4ccc(-c5nccn5C)nn4)C3)[C@@H]2CCCC(=O)N1 1857739820 UMHMZDGOLIDKIA-TZCXNXGPSA-N 521.710 3.662 0 50 KHAA O=C1O[C@H](C(=O)N2CCn3ncc(-c4cn(Cc5cc(-c6ccccc6)n[nH]5)nn4)c3C2)Cc2c(F)cc(Br)cc21 2325832978 WNVICRUDHPXPHM-SANMLTNESA-N 617.439 3.606 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@H]1c1ccccc1 2314171 VGPINWUOYVPHJE-FCKOQQNDSA-N 514.559 3.757 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(C)c2NC1(C)C 4042737 UUSLHDXBBMNGHD-UHFFFAOYSA-N 563.675 3.991 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc4ncccc4c3)C2)nn1 12152444 BFVOIJIBBLLTEW-YKSBVNFPSA-N 502.600 3.789 0 50 KHAA O=C([C@H]1COc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19594959 KXKPXWBYPPTUGY-SSEXGKCCSA-N 528.653 3.609 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccc(c(OC)c2)Oc2ccc(cc2OC)C(=O)NCC1 1857688783 CHTBNDTVGUMHIS-MJVKXCJRSA-N 761.921 3.839 0 50 KHAA CC(=O)Nc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c3cccc4c3c2NC4=O)cc1 6015844 PHRIWGAVHFJVGI-UHFFFAOYSA-N 593.643 3.924 0 50 KHAA N[S@](=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 34132535 MMXOMFSKLMJQHL-POXGOYDTSA-N 500.260 3.734 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 100533977 OWYUSVORIAVXGF-FFMVHGEESA-N 533.389 3.539 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)COc2cccc(Cl)c2)CCNC(=O)COc2cc(ccc2OC)C1 1775976534 BBJXNAALCWJSNT-MGBGTMOVSA-N 644.165 3.553 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)Cc1cn3ccsc3n1)CC(=O)N[C@H]2C(C)C 2356134442 MSKBJRRMKISMQG-ZHCYEPILSA-N 688.836 3.879 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Br)cc1 1118318 GGCMAGZXZWEKCK-UHFFFAOYSA-N 530.444 3.826 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2058565 OJXJFHGWKNZSAB-IUONRESQSA-N 532.618 3.787 0 50 KHAA COCc1ccc(C(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)o1 19799306 DTGQGZDWLVJFMD-UHFFFAOYSA-N 504.631 3.822 0 50 KHAA O=C(OCc1ccccc1)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 19892183 LFCUISJZCHFOJR-UIOOFZCWSA-N 502.567 3.964 0 50 KHAA CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2Br)CCN3C(C)=O)CC1 102843067 DDVWLLOQTKUJHL-UHFFFAOYSA-N 550.475 3.796 0 50 KHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12 409413640 JPYAWLAHXCJTSN-OKWBYJIHSA-N 590.721 3.948 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(C)o2)C[C@H]1C 888089775 HHSNUDQAMWGQQM-IHHQDRDUSA-N 567.982 3.740 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3ccc(C)s3)C[C@@H]1OCc1cccc(c1)O2 952855839 GZGUZKGYVGLIMX-SVBPBHIXSA-N 608.717 3.717 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)CCCn1cnc3ccccc3c1=O)C2 1772705054 OPPJEXWQVWHDTO-GDLZYMKVSA-N 640.741 3.559 0 50 KHAA CC(C)C[C@@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccncc2)CCNC(=O)c2csc1n2 1772713771 ROQVQRLEQAOZBR-ZEQRLZLVSA-N 601.733 3.689 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCOCC2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817414 OOHLPPYTSZPCOI-UIOOFZCWSA-N 695.912 3.591 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)COCc2ccccc2)CCNC(=O)COc2ccc(cc2OC)C1 1775978564 ADPLRBKSPXJOSU-PGUFJCEWSA-N 639.790 3.674 0 50 KHAA COc1cc(=O)c(C(=O)N2CCC[C@@](O)(c3cn([C@@H](C)c4ccc(F)c(Br)c4)nn3)CC2)nn1-c1ccc(F)cc1 2325830936 VJTXAKDCVOKHJI-HPGBDJQBSA-N 629.462 3.997 0 50 KHAA Cc1ccc(C)c(Cn2cc(CNC(=O)C3CCN(C(=O)c4nn(-c5ccccc5C(F)(F)F)c(C)cc4=O)CC3)nn2)c1 2325848644 MCXGPRFGTFTDNH-UHFFFAOYSA-N 607.637 3.985 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3ccccn3)C[C@H]1C(=O)NCc1nc-2oc1C 2356134318 IZXHKTPFOGFHDI-URXFXBBRSA-N 597.628 3.513 0 50 KHAA COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Br)n2C)cc1 1128438 BZFNYLVLPHUNJV-CYBMUJFWSA-N 504.410 3.808 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCN(c2ccccc2F)CC1 16345982 UKPOVVKIIRILLA-UHFFFAOYSA-N 518.010 3.685 0 50 KHAA COc1ccccc1C(=O)OC[C@@H]1O[C@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC 101136925 JLVRZJNKSOOYJV-TUAOVVRQSA-N 566.559 3.692 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCn3cnc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2 253400676 FCCPPJJKPMTUAA-CYFREDJKSA-N 599.688 3.830 0 50 KHAA biogenic CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(=O)(=O)C(C)C)CC1 263585131 FLTQZJGHOXIWDN-OUZRWCOESA-N 672.845 3.572 0 50 KHAA biogenic COc1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)ccc1O 1616095072 YLMXUTKEUBBRSD-IAPPQJPRSA-N 573.646 3.514 0 50 KHAA COc1cccc(OCC(=O)N2CCOCCOc3ccc(cc3)[C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)c1 1704317444 IGSHKSRFQJRXPU-JGCGQSQUSA-N 576.646 3.503 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C[C@@H]1NC2=O 2356161613 BOIUPHBXGORZPK-LOSJGSFVSA-N 597.590 3.744 0 50 KHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(F)cc2)cc1 2873881 GNDCBLWJZSYZIK-UHFFFAOYSA-N 538.601 3.856 0 50 KHAA Cc1nn(CC(=O)N2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c(=O)c2ccccc12 12281451 KUXMNXNFUKCFNH-XXBNENTESA-N 512.532 3.763 0 50 KHAA O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CN1C=N[C@H]2C(=O)N=C(NC(=O)OC(c3ccccc3)c3ccccc3)N=C21 210129711 OGQVQMPVFVXDIX-UUWRZZSWSA-N 741.761 3.961 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCC3CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 888088597 HSXDHXQJPQOGNA-QFIPXVFZSA-N 523.630 3.581 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3ccc(S(C)(=O)=O)cc3)CC[C@@H]1OCc1cccc(c1)O2 952864321 ONNOSPZESWTTQP-KYJUHHDHSA-N 607.729 3.691 0 50 KHAA CC1=C(CCN2CCCNC(=O)Cn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C2)C(C)(C)CCC1 1772714335 MCXXARLXSKPVCV-PVTPYKNESA-N 676.907 3.897 0 50 KHAA Cc1nc2ccccc2nc1Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1 1875328259 IMDOCJDVDFXMPD-UHFFFAOYSA-N 567.675 3.797 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C/C=C/c3ccccc3)C2)nn1 12040722 KCLKEHPKKXBZJG-OFKJGTHESA-N 513.520 3.729 0 50 KHAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)OC 27645362 PVGJCQKBOXAJIF-UAALDITOSA-N 510.697 3.516 0 50 KHAA in-vitro 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(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 85555528 JXLYSJRDGCGARV-XQKSVPLYSA-N 810.989 3.991 0 50 KHAA biogenic,fda CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 101128659 OBVWUNQLPNNLBL-NWKGEQBZSA-N 544.988 3.525 0 50 KHAA CC1=CC[C@@H](OC(=O)c2cccnc2)[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](O)[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3 139633638 YRHBQGMATXHLKG-WGKNOFBZSA-N 576.646 3.836 0 50 KHAA biogenic CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H]5CC[C@]43O[C@H]3OC(=O)C[C@@H]35)C2)[C@@H]1O 257346828 ADDYOHTYICXYDD-KGHKZMDCSA-N 534.690 3.554 0 50 KHAA CCc1ocnc1C(=O)N1CCCNC(=O)c2ccc(c(OC)c2)Oc2cc(F)cc(c2)CNC(=O)CCC1 1704318701 RLBYKJDTILTUDB-UHFFFAOYSA-N 538.576 3.849 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cccc(OC)c3OC)CC(=O)N1CC2 1704322774 OFBAGCSXVQUNBZ-SSEXGKCCSA-N 576.646 3.747 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@H](n3ncc(O)nc3=O)[C@H](O[C@@H]3CCCCO3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 1772665150 NBPFGUBSWGSNAZ-PRFFGAJMSA-N 631.682 3.540 0 50 KHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4nn5cccnc5c4Br)cc3C)cnc2c1 1875329002 XFEBWMFAPGIGPN-UHFFFAOYSA-N 520.347 3.961 0 50 KHAA Cc1cn(-c2cc(NC(=O)C(=O)N[C@H](C)c3ccc(N4CCNC4=O)cc3)cc(C(F)(F)F)c2)cn1 1875351632 CTEAAJKJWLTVQU-OAHLLOKOSA-N 500.481 3.545 0 50 KHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCO3)cc1Cl 2875438 JSBGMEBHINGZTA-UHFFFAOYSA-N 502.976 3.949 0 50 KHAA O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2966909 MRBXKHOGJKXVIB-UHFFFAOYSA-N 588.528 3.871 0 50 KHAA O=S(=O)(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 20522242 UVPJWLDADMZNIV-UHFFFAOYSA-N 501.449 3.832 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 100838227 BHNWLALMNLONQE-GVMLUORFSA-N 550.633 3.521 0 50 KHAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)c5cc6ccccc6oc5=O)CC4)c3C2=O)c1OC 101933451 DNWQRRSIWPAJPT-UHFFFAOYSA-N 553.571 3.569 0 50 KHAA Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](CC(C)C)[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)c3ccccc32)cc1 169620710 RHPXSPCRSBATBH-PFOQSTAESA-N 536.632 3.999 0 50 KHAA COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O 257348602 HHMSCOMQIOBRAH-ZZFPWOSQSA-N 538.637 3.737 0 50 KHAA Cc1ccc(N2CCc3c(cccc3NC(=O)C(=O)N3CCC[C@@H](c4n[nH]c(C5CCCCC5)n4)C3)C2)nn1 1875351386 UGZMCISMDXPBON-JOCHJYFZSA-N 528.661 3.858 0 50 KHAA NC(=O)COc1ccc(-c2ccc(CNC(=O)[C@H](N)Cc3cc(Br)sc3Br)cc2)cc1 2325879119 ISUUTVAOLWJMML-GOSISDBHSA-N 567.303 3.990 0 50 KHAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(CC(=O)NCc5ccco5)c4)cc3n2)c1 2876538 BUOCWABOIGYOFR-UHFFFAOYSA-N 539.474 3.782 0 50 KHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccc(NC(C)=O)cc3)C2)c1 14531506 OSHOTGOACZHMLU-NDEPHWFRSA-N 515.610 3.766 0 50 KHAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3ccc4c(c3)OCO4)cc12 102330668 PDNPLWZTJAGKDZ-UHFFFAOYSA-N 534.613 3.702 0 50 KHAA CN[C@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 115723223 UFPFGVNKHCLJJO-XGRCMKMKSA-N 500.640 3.850 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 252428470 GMTDULDKXZXKGK-JUHFQSEOSA-N 605.485 3.636 0 50 KHAA CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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 253487697 OGWKCGZFUXNPDA-PVMMVQJQSA-N 824.972 3.518 0 50 KHAA CNC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)Oc2ccc(cc2)OCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(c(OC)c2)CNC3=O)cc1 1772818060 XXPUSFYQACVRDE-UHFFFAOYSA-N 744.823 3.897 0 50 KHAA COc1cc(OC)c(S(=O)(=O)N2CCCc3ccccc32)cc1S(=O)(=O)N1CCCc2ccccc21 1426073 NHGWLUNESPODTB-UHFFFAOYSA-N 528.652 3.987 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccccc1Cl 2921188 QZKSWBFNGCETMA-OLROSQPISA-N 533.831 3.920 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 12379686 RWGFLDKOILFYCW-UHFFFAOYSA-N 513.572 3.505 0 50 KHAA C[C@@H]1C[C@@H](OC[C@@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 19794892 YKMYRAXRCXQAPE-YFNKSVMNSA-N 507.675 3.646 0 50 KHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)C1 101598749 VDTDSTGQCUXQHV-LEWJYISDSA-N 536.698 3.868 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c(OC)c(OC)c2)C[C@@H]1C 888088467 BEAYLDNBJYAFTR-DYTMBIQKSA-N 654.072 3.864 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OCCN3CCCC3=O)cc2)C[C@@H]1C 888088800 ROYZEVDAOUZXPT-LTRPWXDLSA-N 691.137 3.840 0 50 KHAA O=C(c1ccc(O)cc1)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952863266 UNSUWKSZKRRGHJ-FIBWVYCGSA-N 521.577 3.838 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CN(C)Cc3ccncc3)C[C@@H]1NC(=O)CC2 952866039 XQMFORVGCIJQSM-RRPNLBNLSA-N 544.652 3.563 0 50 KHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)c2nc(-c3ccccc3)nn2CC(=O)NCC1 1772705067 JYRPXKGCWHWKRZ-WNCULLNHSA-N 654.772 3.669 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)CCNC(=O)COc2cc(ccc2OC)C1 1775981710 DAXKPLXKJWYPGN-UUWRZZSWSA-N 636.721 3.755 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccncc2F)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857699043 FYCDMYMINRBRIP-VWLOTQADSA-N 623.657 3.728 0 50 KHAA COc1ccc(C(=O)N2CCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C(C)C)NC(=O)C2)c(OC)c1OC 1857708854 QSJJQRFDQKIEIO-LJAQVGFWSA-N 656.740 3.749 0 50 KHAA O=S(=O)(NC1CC1)c1ccc(O)c(NS(=O)(=O)c2cnc(-c3cccc(Br)c3)s2)c1 2325880209 YNKAAAGJWJOUCJ-UHFFFAOYSA-N 530.447 3.520 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 8576626 IDAROYVQKNFVGP-UHFFFAOYSA-N 514.610 3.997 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3ccc4ccccc4c3)C2)cc1 12166784 IYNIYFUQMTUOMN-DFCKQENNSA-N 510.681 3.887 0 50 KHAA CCOc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(OC)cc5)sc4n3)CC2)cc1 34871865 DLHSNLXRUDPZHI-UHFFFAOYSA-N 520.615 3.575 0 50 KHAA O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1 43195804 PKOVTRMHYNEBDU-UHFFFAOYSA-N 586.624 3.914 0 50 KHAA in-vitro Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)C[C@@H]1NC(=O)CN(C)C2=O 952856843 SKZPIRDRLCBCCT-FPOVZHCZSA-N 606.001 3.805 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccc(N4CCOCC4)cc3)C[C@@H]21 1875240015 DOCASCGZLKAPQR-LOSJGSFVSA-N 543.620 3.700 0 50 KHAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2c(O)nc3ccccn3c2=O)cc1 2049513509 QCWBAMKLYCHKJK-JOCHJYFZSA-N 500.530 3.910 0 50 KHAA O=C1CN(C(=O)CCc2ccncc2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)/C=C/c3ccccc3)C[C@@H]2N1 2100533597 AHIRYTIADFCGKC-WAHSNOLPSA-N 552.675 3.840 0 50 KHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccc(Br)cc1 728789 WKYFQYDZCBXJCQ-UHFFFAOYSA-N 527.462 3.882 0 50 KHAA aggregator CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc4c(c3)OCO4)C=C2C(=O)OC)cc(Cl)c1O 1129662 QMAVAXPIBXMROF-UHFFFAOYSA-N 501.919 3.886 0 50 KHAA CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 16361701 NDMFZCZMYSIAGX-OAQYLSRUSA-N 504.992 3.784 0 50 KHAA Cc1ccccc1NC(=O)Cn1cnc2c(I)cc(I)cc2c1=O 100731675 WSMBBWFLGAKXKZ-UHFFFAOYSA-N 545.118 3.553 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCCOC(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252527631 DAWRLKNRIOIVCW-FDDCHVKYSA-N 555.672 3.595 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc3ncccn3n1)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21 1875240913 IWHIKZCBARQSMV-RPWUZVMVSA-N 624.723 3.850 0 50 KHAA CC(C)CCN1C(=O)CCCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1875241793 HNKRZBXEZNLZJL-JOCHJYFZSA-N 600.160 3.562 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc2)no1 959482 HHVLGQKJCXUSDL-HSZRJFAPSA-N 530.562 3.630 0 50 KHAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867139 YZNBOQZOZOGLQC-CQSZACIVSA-N 507.538 3.993 0 50 KHAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3ccncc3)C2)cc1OC 14744725 RGQHDPUQISGODX-FCHUYYIVSA-N 506.578 3.631 0 50 KHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(=O)OC)cc(Br)c1O 16361816 WVNIHAYQBKJWJS-GOSISDBHSA-N 520.405 3.772 0 50 KHAA Cc1ccc(S(=O)(=O)N2CCC(Oc3cccc(CN4CCN(Cc5cccnc5)CC4)c3)CC2)cc1 23362156 RZEVHYBWMQTFSM-UHFFFAOYSA-N 520.699 3.940 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 150397927 CHDXDSCZYMMXQW-XOYGFPHKSA-N 626.428 3.825 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C)nc(O)c3)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952862638 CQICWVKYKYKVMJ-WUFINQPMSA-N 604.704 3.665 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccccc3)C[C@@H]1NC(=O)CN(C)C2=O 952865919 XUQNRVHBZJQVPB-IZZNHLLZSA-N 513.594 3.789 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCN(CC=C(C)C)CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC2 1857706603 NFRKFCCINAWEOR-QNLPTKCRSA-N 651.805 3.550 0 50 KHAA O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)Nc1cc(-n2cnnn2)ccc1Cl 1875350289 HUBTXONRQKONSU-UHFFFAOYSA-N 591.831 3.675 0 50 KHAA COc1cccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(C(=O)COc4ccccc4C)CC(=O)N[C@H]3C2)c1 2100532996 SKOOROJVZVEFIA-WDYNHAJCSA-N 571.674 3.808 0 50 KHAA Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)Cc3cn(C)c4ccccc34)C[C@@H]1NC2=O 2356161829 LSYRCVUFNDQDMJ-YTMVLYRLSA-N 566.658 3.516 0 50 KHAA COc1ccc2nc(S[C@H]3CC(=O)N(c4ccccc4I)C3=O)nc(C)c2c1 1155333 FJJVZEVTHQTKBJ-KRWDZBQOSA-N 505.337 3.976 0 50 KHAA O=C(O)CCOCCOCCOCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 230497812 CATRUXJMOGOVAG-UHFFFAOYSA-N 742.800 3.527 0 50 KHAA O=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)[C@H]4[C@@H]23 257356622 JJXNGNLGGBRBAD-OBOWFAQQSA-N 505.826 3.507 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)c2cc3ccccc3s2)CCCNC(=O)COc2ccc(cc2)C1 1857701393 UASBBBARLOOQQB-MGBGTMOVSA-N 623.772 3.967 0 50 KHAA CCN(Cc1ccccc1)C(=O)Cc1nc(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)n[nH]1 1875328403 QCLXSTHSKBSIEQ-UHFFFAOYSA-N 586.718 3.546 0 50 KHAA C[C@H](CNS(=O)(=O)c1cnc(N2CCC3(CC2)C[C@H]3CO)c(Br)c1)c1ccc(F)cc1 2325823188 JBMHJRIPFKLDMG-WBVHZDCISA-N 512.445 3.664 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 6600492 OJXJFHGWKNZSAB-QEAZDKCCSA-N 532.618 3.787 0 50 KHAA O=C(C1CCN(c2cccc3c2C(=O)N(CCn2cccn2)C3=O)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 12041846 IHJZBCUNROXXPA-UHFFFAOYSA-N 562.070 3.559 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC[C@H]3CCCO3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088325 LGVDQONAAYNDGO-CRDCFYADSA-N 567.683 3.595 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H](C)n2cnnn2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772816938 DYPRRXCHWRVLOG-XWGVYQGASA-N 692.872 3.507 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2onc3ncccc23)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857703120 UMUUBMOWZFSXMR-DEOSSOPVSA-N 646.676 3.730 0 50 KHAA O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 102428682 JWUVILRUUQKMIN-XZOQPEGZSA-N 535.607 3.767 0 50 KHAA CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 116345872 UFPFGVNKHCLJJO-NPFVIJTESA-N 500.640 3.850 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)N[C@@H](C)C(N)=O)C[C@H]1C)C2=O 1857526560 LZNMGFZZGUNRGD-JFTGJMIGSA-N 566.994 3.539 0 50 KHAA Cc1cc(C)c2c(CC(=O)N3CCCC(=O)NCCNc4ccnc(c4)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCC3)coc2c1C 1857739150 DOHTZJCBNUIRDQ-PMERELPUSA-N 638.769 3.604 0 50 KHAA CO[C@H]1C[C@@H]2CN(C(=O)c3cc(O)nc4ccc(S(=O)(=O)Nc5ccc(F)cc5)cc34)Cc3cccnc3N2C1 1875351216 ONOIIDSWSQNVDL-RTWAWAEBSA-N 563.611 3.525 0 50 KHAA CCOC(=O)N1CCC(N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)CC1 1940197540 XZFNCKOTFRDXPF-FCHUYYIVSA-N 509.603 3.644 0 50 KHAA C[C@@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 12380868 ZEDPGEZUYHDTIO-SFHVURJKSA-N 517.629 3.668 0 50 KHAA CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4c(-c5ccccc5)noc4C)CC3)cc21 29059857 DBOOXKASQYSJMQ-UHFFFAOYSA-N 563.611 3.659 0 50 KHAA CCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1 29228443 LMPGZRBXGQHUBL-HNNXBMFYSA-N 565.145 3.506 0 50 KHAA CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)N(CC)c3ccccc3)c2)NC(=O)N[C@@H]1c1ccco1 138423905 ADWZXTZJADMINM-XMMPIXPASA-N 553.593 3.523 0 50 KHAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@@H]3c2ccco2)cc1 244774129 POJVUAKKRWYXOJ-WBKISLEQSA-N 562.582 3.934 0 50 KHAA COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCc2ccccc2)ccc1O 245238271 IFDAJMORJMNCKW-NSBPXKJOSA-N 518.562 3.927 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3ccnn3C(C)C)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952861482 BKINJXMIZMCWPM-YZNIXAGQSA-N 601.704 3.728 0 50 KHAA COc1cc(NC(=O)Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)NCCc4ccccc4)CC3)c(=O)c3ccccc32)cc(OC)c1 1775953558 NTSLBDWWQPKWQS-SOAUALDESA-N 598.700 3.984 0 50 KHAA COc1ccc(C(=O)[C@H](NC2CCN([C@H]3CCc4ccccc4NC3=O)CC2)c2oc(C)cc(=O)c2O)cc1 1776111616 HNUHSMFQPYJJJX-AHWVRZQESA-N 531.609 3.594 0 50 KHAA CCOC(=O)C1=C(CN(Cc2cccnc2)C(=O)c2ccc(OC)cc2)NC(=O)N[C@@H]1c1cccc(F)c1 12412621 ITQXLQLUPFIJOD-RUZDIDTESA-N 518.545 3.743 0 50 KHAA CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1 95798323 AAOLIMLEFKWKOY-IXMSMLDRSA-N 711.633 3.836 0 50 KHAA in-vitro CCc1nccn1CCC(=O)N1CCCNC(=O)c2ccc(c(OC)c2)Oc2cccc(F)c2CNC(=O)CCC1 1704339145 CRVWESQNLCLNGM-UHFFFAOYSA-N 565.646 3.834 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1ccc(Sc3nncn3C)o1)C2 1772702576 TZQXTSPHHHYFQP-RUZDIDTESA-N 619.748 3.915 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(Cc1cccnc1)CCCCNC2=O 1857704681 BIPWCJVCDYEBAY-WJOKGBTCSA-N 603.720 3.674 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc3nccnc3c1)CCCNC(=O)[C@H]1CN(C(=O)C3CCCCC3)C[C@H]21 1875240924 JEOBNICMEVBTCW-FTJBHMTQSA-N 585.705 3.802 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3cccnc3)C[C@H]1C(=O)NCc1nc-2oc1C 2356135969 APKUSDZTUJWFLV-UPVQGACJSA-N 597.628 3.513 0 50 KHAA CC(C)=CCN1CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C)NC(=O)C1 2356138308 IWYIPWOGXOOCCL-QFIPXVFZSA-N 516.646 3.603 0 50 KHAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 9847167 MRKJQYOYEMHSJC-HXUWFJFHSA-N 509.628 3.851 0 50 KHAA O=C(Cn1cc(I)c(=O)c(I)c1)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 150508785 VKQDDXLNUHZODB-UHFFFAOYSA-N 642.231 3.830 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)COc2ccc(Cl)cc2C)CCNC(=O)COc2cc(ccc2OC)C1 1775983127 SFNTWXOWGAQXLK-UMSFTDKQSA-N 658.192 3.862 0 50 KHAA CCNC(=O)[C@H](c1ccnn1-c1ccc(F)cc1)N(C[C@H](CCOC)NC(=O)OC(C)(C)C)C(=O)c1cccc(CO)c1 2325839010 GHKQBCMELCIYNJ-IGKIAQTJSA-N 597.688 3.753 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1)C[C@H]1CCC(=O)N1 14994985 OLCJRSWPXTUZJD-GDLZYMKVSA-N 526.681 3.901 0 50 KHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1 23128779 JECSPINDJJOPIC-NRFANRHFSA-N 507.678 3.502 0 50 KHAA CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)CC1 59775892 YUYRDJUVUOKWKL-UHFFFAOYSA-N 536.439 3.723 0 50 KHAA CC[C@H](C)[C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C 299754566 RJACXSRFJLSJEZ-NESYTBGISA-N 717.993 3.530 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1 888090425 XVTPDPUKVFNJHD-WUKOICJASA-N 594.020 3.847 0 50 KHAA Cc1nn(C)c(C)c1CCC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cc(OCC4CC4)cc(c3)C(=O)NCCC(=O)N[C@@H]2C1 1616094368 VODVVQXVKUXJCL-ZWXJPIIXSA-N 629.758 3.987 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cc(C)nc(O)c3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616107961 CQICWVKYKYKVMJ-IZLXSDGUSA-N 604.704 3.665 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1ccc(cc1)C(=O)N1CCC[C@@H](CN(C)C2)C1 1704318554 PFJMZSIYNUDOQR-NRFANRHFSA-N 505.619 3.632 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2sc(C(C)C)nc2C)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772714201 FNXUMQCNFQBUMF-DEDGKJITSA-N 724.929 3.925 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccncc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857697817 NNLJYJNIIPWSDA-VWLOTQADSA-N 605.667 3.589 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)CCNC(=O)COc2cc(ccc2OC)C1 1857704684 BLCIAQRUQVFYST-PGUFJCEWSA-N 645.757 3.525 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1nnc3n1CCCCC3)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724362 XBWLGYKHINXNMM-UHFFFAOYSA-N 583.693 3.733 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@H]3c3cccnc3)cc(c1)-n1ccnc1-2 1857726508 UXUVOCNZISHCQU-DEOSSOPVSA-N 509.566 3.929 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cc4c(nc3O)CCCC4)C[C@@H]21 1875240517 WGGUYIHVKFNZHL-JTHBVZDNSA-N 529.593 3.843 0 50 KHAA O=C1CC[C@@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)c5nn(-c6ccc(Cl)cc6Cl)c6c5CCCCC6)CC4)cc3C2=O)C(=O)N1 2325899684 QXKDMKJLNJEKFW-RUZDIDTESA-N 667.525 3.951 0 50 KHAA COc1ccc(CC(=O)Nc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)cc(C(=O)O)c2)cc1OC 4142024 QNLBLXAYZFPIBB-UHFFFAOYSA-N 508.527 3.782 0 50 KHAA C[C@@H]1CN(C(=O)[C@]2(C)CC2(Br)Br)CCN1C(=O)[C@@]1(C)CC1(Br)Br 8454324 ALRWZORIBKEKMU-JIMOISOXSA-N 579.953 3.838 0 50 KHAA O=C(CSc1nnc(COc2ccc3c(c2)OCO3)n1-c1ccccc1)NCCOc1ccccc1 12377102 WWXSIAMXSNVUFR-UHFFFAOYSA-N 504.568 3.862 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCOc1ccc(C)cc1C(=O)N1CCC[C@@H](CN(C)C2)C1 1704321727 XLUWRZHUFWGQLF-NRFANRHFSA-N 505.619 3.551 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc[nH]2)CCCNC(=O)c2csc1n2 1775983237 UPEPRQPSLKHXNU-OFVILXPXSA-N 619.773 3.731 0 50 KHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@H]3CN(Cc4nc(O)c5ccccc5n4)CCO3)c2)c1 2325878164 GWUFBKKOXUUKCZ-RUZDIDTESA-N 526.597 3.805 0 50 KHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1Cl 1140068 PRVXWSYUVPCRLK-UHFFFAOYSA-N 516.019 3.726 0 50 KHAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 2836173 TYWSZAGBBKHBQX-UHFFFAOYSA-N 522.656 3.845 0 50 KHAA COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC 3938698 DIIBXMIIOQXTHW-UHFFFAOYSA-N 527.526 3.847 0 50 KHAA in-man COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1 245225912 ZRKNTBZKTMDLDC-DMDYGQEQSA-N 526.528 3.505 0 50 KHAA aggregator COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253398134 BYKHIEQSSLXSCM-CUNXSJBXSA-N 537.657 3.922 0 50 KHAA biogenic CCCn1cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)Cc2ccc(F)cc2)CCCNC(=O)CCc2ccc(c(OC)c2)O3)c(C)n1 1704324296 MZYPSNSFBSRUCG-CDZUIXILSA-N 704.844 3.832 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)Cn2cnnc2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817128 HSJXTZWKPVDEQX-ZEQRLZLVSA-N 677.857 3.551 0 50 KHAA CCCOc1ccc([C@H](C(=O)NCCOCc2ccccc2)N(Cc2ncccc2Br)C(=O)C(N)=O)c(C)c1 2325839194 LOBASOXYNBLPTI-AREMUKBSSA-N 597.510 3.830 0 50 KHAA Cc1c(Cl)cccc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(=O)(=O)c1ccccc1 1141559 QDEVMWIAPCNVTO-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(Cc3ccc(Cl)cc3)C2)nn1 12208968 VRISXMXZSGJAMC-FPOVZHCZSA-N 521.927 3.869 0 50 KHAA COc1cc(NC(=O)c2cc(NCc3cccc4c3OCO4)cc(S(=O)(=O)N(C)C)c2)cc(OC)c1 14753095 LPHIRDWXZPVKKZ-UHFFFAOYSA-N 513.572 3.547 0 50 KHAA COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253470940 IPXCBOITZSPTCD-LJQANCHMSA-N 533.533 3.831 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C[C@@H]1Cc3c(C)nc(C)nc3O1)CCCNC2=O 1704323064 SVYNKELIGKHANS-QFIPXVFZSA-N 577.657 3.869 0 50 KHAA CCN1CCN(C(=O)Cc2ccc3c(c2)OCO3)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725684 IJAQYUJIYVBFCU-XMMPIXPASA-N 647.773 3.619 0 50 KHAA CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccc(Br)cc2)C1 1119162 ZQLKESPZVGBHCP-UHFFFAOYSA-N 551.463 3.548 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(Br)cc2)cc1 2846291 KFSLLYHBHOWHFS-UHFFFAOYSA-N 502.390 3.690 0 50 KHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)c1 2954861 IQEPVNGEHQVDAZ-YVVITCHPSA-N 514.607 3.542 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1cccs1 16730434 AEHQNBBFMZVEKJ-XGHXRCDJSA-N 509.436 3.793 0 50 KHAA CCCCC/C=C\C/C=C\C=C/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)OC 27645373 PVGJCQKBOXAJIF-VZGHIJQOSA-N 510.697 3.516 0 50 KHAA in-vitro Cc1c(C(=O)N2CCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C(C)C)NC(=O)C2)[nH]c2c1C(=O)CCC2 1857710542 CGUHXEDPWJYIQO-PMERELPUSA-N 637.741 3.879 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)CCCCc1nc2ccccc2s1 1857713157 GDTKYDVOZGHQAS-VQTJNVASSA-N 538.645 3.837 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(Cc2ccccc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857725629 GOZNGDZSWKCJKF-AHKZPQOWSA-N 584.677 3.653 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]21 1875240228 NDQUYNCPZACPRC-LEWJYISDSA-N 516.550 3.521 0 50 KHAA COc1cccc(Cn2c(SCC(=O)NC[C@H]3CCCO3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541210 XBRUWXQRDUHTQL-OAQYLSRUSA-N 504.612 3.836 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CC1 252535924 HEZOOPPGOJHITB-UWYNZWELSA-N 537.657 3.968 0 50 KHAA Cc1c(C)[n+]([O-])c([C@H](c2cc3ccccc3nc2O)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587089 BYYXEGSWCCVIKY-JOCHJYFZSA-N 501.539 3.625 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)[C@H]21 888088906 WYHCDWCIVMAGRU-IMXIINTDSA-N 532.641 3.542 0 50 KHAA CCn1nc(C2CC2)cc1N=c1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]c2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 1357109732 TXLUZGFDBDQACL-GDLZYMKVSA-N 871.912 3.757 0 50 KHAA CSCC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1 1875353546 XIIWQDRCLFOQBJ-HXUWFJFHSA-N 580.530 3.700 0 50 KHAA CC(=O)NCC(=O)N1CCCCN(C(=O)c2ccccc2OC(F)F)CCn2ccnc2-c2cccc(c2)OCCC1 2356134369 KNKLKILSWNLEEO-UHFFFAOYSA-N 583.636 3.821 0 50 KHAA Cc1cc(C)cc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)c1 2802713 VREZYAOALYAHLB-WMZHIEFXSA-N 572.690 3.780 0 50 KHAA Cc1nn(CC(=O)N2CCCC2)c(C)c1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 2875763 IKASRQZNNYZHHH-UHFFFAOYSA-N 501.469 3.696 0 50 KHAA CCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C)C4)c(=O)c2c1C 8717613 APHJKIYQYCJFRP-NSHDSACASA-N 503.602 3.555 0 50 KHAA CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 245325674 HBOHBKMCRISKQB-TZYAJKAJSA-N 529.678 3.887 0 50 KHAA COc1cc(OC)c([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888090186 HRWINWZKZZUYQF-RKKJYCAKSA-N 654.072 3.864 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C)nc3O)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952865632 UFVHEGGNFNUKFR-WUFINQPMSA-N 604.704 3.665 0 50 KHAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3csc(C)n3)c(N3CCC[C@H](O)C3)nc2c1 12331699 XKBBLUHDRFHLHP-QHCPKHFHSA-N 521.687 3.924 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3ccc4c(c3)OCCO4)CC[C@@H]1OCc1cccc(c1)O2 952863675 BUCNOLDCKXKKIN-NSOVKSMOSA-N 601.656 3.698 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)CCCc2c[nH]c3ccccc23)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O 1772703790 ZTVPTSIPNBXUJQ-QABMSTFYSA-N 693.809 3.918 0 50 KHAA Cc1nc(C)c(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)s1 1772818091 ZCCCZOCVVVKVFL-RDPSFJRHSA-N 635.772 3.617 0 50 KHAA COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1OC 1438894 LDLCLQISTOPJFC-UHFFFAOYSA-N 578.647 3.851 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 2070812 VONDJZVQGJLFTP-YOGOOIESSA-N 561.841 3.943 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CCc3c(C)noc3C)C[C@@H]1NC(=O)CN(C)C2=O 952857253 SROLSPGQSPLJQU-RRPNLBNLSA-N 560.651 3.713 0 50 KHAA CC(C)=CCN1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)CCc2nc(-c3ccco3)no2)N(C(=O)CC(C)C)CCC1 1704322026 CLICSMQHTBXQDX-DQEYMECFSA-N 582.746 3.675 0 50 KHAA COc1ccc2nnc(Cn3c(Cc4csc(C)n4)nnc3N(C)Cc3csc(Br)c3)n2n1 2325895228 GQAUBEOWSRUITK-UHFFFAOYSA-N 546.480 3.589 0 50 KHAA COc1cccc(OC)c1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8431498 ZEDMVKJKXPZXNI-NRFANRHFSA-N 504.583 3.605 0 50 KHAA Cc1nc(C(=O)N(CCCN2CCCC2=O)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)cs1 12129431 SLWWSSVYWDNQNP-UHFFFAOYSA-N 533.698 3.980 0 50 KHAA CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C(=O)O)[C@H](O)[C@@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 936068999 HWYBGIDROCYPOE-FHPGXLOVSA-N 764.950 3.613 0 50 KHAA biogenic Cc1nc2ccc(C(=O)N3CC[C@@H]4OCc5cccc(c5)Oc5cncc(c5)C(=O)NCCCC(=O)N[C@H]4C3)cc2o1 952861566 DIEJJSNLSOLSLD-SVBPBHIXSA-N 569.618 3.763 0 50 KHAA CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 1875345825 JVIQOTUCOAFXCL-SFHVURJKSA-N 539.521 3.943 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cc(C(C)C)[nH]c(=N)n2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704259 KRFOWSHXKHPTNS-DEOSSOPVSA-N 663.751 3.520 0 50 KHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cnn(C)c3C)c2=O)=N1 651449 FERIHNHMYQKFFG-FJWZAKCXSA-N 504.015 3.569 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2918898 MYSZFADBIAZXSV-VVOOWDFBSA-N 573.465 3.587 0 50 KHAA COc1cccc(Cn2c(SCC(=O)NC[C@@H]3CCCO3)nc3c(-c4ccccc4)c[nH]c3c2=O)c1 225541175 XBRUWXQRDUHTQL-NRFANRHFSA-N 504.612 3.836 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccnc(OC)c3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616118855 YKIHOIBOKXMBCN-WDYNHAJCSA-N 646.741 3.619 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cn(C)nc1C)CCN(C(=O)Cc1csc(C)n1)CCC(=O)NC[C@H]1CCCN3C1 1875240021 DZVGQFVYLXUCHP-XMMPIXPASA-N 718.881 3.517 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(F)c2)cc1 1875361614 WUAVOWRHGJJZOZ-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n32)c1 2954694 RCYVZQCHCBUKGZ-QARYAGPDSA-N 525.586 3.611 0 50 KHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCO)Cc5ccccc5)ncnc4c23)CO1 20102687 JOAVXDJNWOGDDI-UHFFFAOYSA-N 505.644 3.926 0 50 KHAA COCCN(Cc1cc2ccc(Cl)cc2nc1N1CCC[C@@H](CO)C1)C(=O)c1cc(C)c(C)[nH]c1=O 20119367 OGJJSCKFCBXSAS-LJQANCHMSA-N 513.038 3.691 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1 150386911 MDNIZUUYPVBEHX-NCRNUEESSA-N 865.084 3.520 0 50 KHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]12 409413636 JPYAWLAHXCJTSN-BCIHLANJSA-N 590.721 3.948 0 50 KHAA biogenic COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cc(C)oc1C)C2 1772701591 OFUXDIGXGNFEJY-HHHXNRCGSA-N 631.730 3.541 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cc1cc(C)no1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857725757 LLJCPNSEQAWGAH-UHFFFAOYSA-N 543.624 3.640 0 50 KHAA CCn1c(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nnc1-c1cccc(C)c1 2325710174 CQRKNOAAWHMNGI-UHFFFAOYSA-N 507.616 3.972 0 50 KHAA O=C(NCc1cn(-c2ccccc2CCC(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)nn1)Nc1ccccc1F 2325845559 KSDKFPMMVCGGOU-UHFFFAOYSA-N 660.718 3.593 0 50 KHAA COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 832049 MVOHGJTVUHBTIN-UHFFFAOYSA-N 520.611 3.635 0 50 KHAA C[C@@]1(C(=O)NCCCCNC(=O)[C@]2(C)CC2(Br)Br)CC1(Br)Br 2772557 DRYRIMWOZXYBKU-RYUDHWBXSA-N 567.942 3.791 0 50 KHAA CCOC(=O)C1CCN(c2nc3c(S(=O)(=O)c4ccc(Br)cc4)nnn3c3ccsc23)CC1 8589521 KLDLPCUOWZPYIP-UHFFFAOYSA-N 550.460 3.714 0 50 KHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 9892031 GAUSPGGGCPITQK-UHFFFAOYSA-N 519.048 3.808 0 50 KHAA O=C(Cn1cc(I)c(=O)c(I)c1)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 150508780 UOXGBIPUQOQWIS-UHFFFAOYSA-N 656.258 3.872 0 50 KHAA COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OC)c(O)c2)o1 217774061 CBPIVFKFEFJWMC-HXUWFJFHSA-N 504.539 3.794 0 50 KHAA biogenic CC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(OC)nc2OC)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707022 WPBIHYMWGNGFAJ-VWLOTQADSA-N 665.719 3.606 0 50 KHAA Cc1nc(CC(=O)N2CCCNC(=O)[C@H]3CN(C(=O)c4ccc5ncccc5c4)C[C@@H]3c3cccc(c3)OCC2)cs1 2100534163 WLCVGHJDMOSIQQ-IZLXSDGUSA-N 583.714 3.826 0 50 KHAA Cc1nc2sccn2c1C(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)C1 2356139525 ZQJNSJPIPOVUGB-LPTQZCDUSA-N 640.792 3.672 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3Cl)c(=O)n2[C@H]1c1ccccc1 651599 BZKBQPSLCXJGDW-PZHBDVNGSA-N 504.999 3.556 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(Cc1cc(CN3CCCC3)cs1)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772705511 TXVILYOCOJZFLM-NDKRRWIDSA-N 662.905 3.587 0 50 KHAA O=C(N[C@H]1C[C@@H](C(=O)NCc2ccccc2CN2CCN(c3ccccc3)CC2)C1)c1cncc(-n2cc(CNc3nccs3)nn2)c1 2325835122 FBNHXVGYWRIGNM-JSEFLNQRSA-N 662.824 3.878 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2cc(C)cc(C)c2)cc1 1144016 MOZYUHJBRNBKLD-UHFFFAOYSA-N 515.657 3.842 0 50 KHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)c1 1176112 FTNZABIIWDTBEA-BIWBSIMWSA-N 571.655 3.908 0 50 KHAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 16401038 OZADJCVOVOUXMF-UHFFFAOYSA-N 509.628 3.609 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100533236 MWOVKSYSAJGBLZ-LWUPDDLQSA-N 544.585 3.765 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 888090007 VTIRCRXBUYWTGW-XOTHHPKNSA-N 610.019 3.553 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(C(F)(F)F)nc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857712418 YTUITKMMSPMIFR-CFCGIFGPSA-N 750.735 3.525 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCC(C)C)C3)CN1C(=O)CC2 2356137561 PRKFGDGEZNKUAR-DMDYGQEQSA-N 541.733 3.981 0 50 KHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCNC(=O)N(c1ccccc1)S(=O)(=O)c1ccccc1 59729549 DKNBVPDRQKHXOZ-UHFFFAOYSA-N 592.699 3.603 0 50 KHAA O=C1NCCCC[C@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1 143900702 RXAWRDKDJSLWJW-GOSISDBHSA-N 518.804 3.804 0 50 KHAA CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O 169307271 LQCLVBQBTUVCEQ-QTFUVMRISA-N 813.979 3.621 0 50 KHAA world COc1ccc2cc1OCCN(C(=O)c1cccc3ncsc13)CCCNC(=O)[C@H]1CN(C(=O)Cc3cccnc3)C[C@H]21 1875240125 JAPIXDGCVNEVJA-RPBOFIJWSA-N 599.713 3.526 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cn(C)c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)c3onc4ncccc34)C[C@H]21 1875240790 ZQWTWAFBEIGFMU-RPBOFIJWSA-N 622.682 3.620 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CC(C)C)C3)CN1C(=O)CC2 2356134220 DXQZAEHIHDBOBP-CAOCKLPOSA-N 527.706 3.591 0 50 KHAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1169812 ACOMSGNEHWZQTM-UHFFFAOYSA-N 564.085 3.579 0 50 KHAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5nn(C)cc5Br)CC4)c3n2)cc1 2770265 QBKIQJLBDNQIQZ-UHFFFAOYSA-N 558.387 3.737 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2909817 YYBKVLXKEOEBCE-RISWYLRJSA-N 574.611 3.774 0 50 KHAA CCOC(=O)COc1ccc(Br)cc1[C@H]1NC(=O)NC(c2ccccc2)=C1C(=O)OCC 16382540 VAARQPUTPNSGPZ-OAQYLSRUSA-N 503.349 3.719 0 50 KHAA C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F 95598454 DDOOFTLHJSMHLN-ZQHRPCGSSA-N 549.553 3.531 0 50 KHAA in-man Cc1ccc(C(=O)N2CCN(c3nc4ccccc4n3Cc3ccccc3)CC2)c(-n2cc(Cn3cnc4c(N)ncnc43)nn2)c1 2325845293 CZDQGVCSKXAICL-UHFFFAOYSA-N 624.713 3.706 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)o3)c(=O)n2[C@H]1c1ccccc1Cl 659579 DJRTVLRFQRPAQK-BXBOZWQASA-N 507.793 3.807 0 50 KHAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3ccccc3F)c(N3CCOCC3)nc2c1 14999667 MYWTXHBJCBHGLO-UHFFFAOYSA-N 520.605 3.874 0 50 KHAA Cc1ncsc1C(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@H]2C1 952862982 PNXUIPVMZLCZKE-LOSJGSFVSA-N 548.665 3.565 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCc4cccnc4)C3)CN1C(=O)CC2 2356134444 MYNBDPNDTLRFJF-ITHJLQSDSA-N 576.738 3.572 0 50 KHAA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1 3623162 NWHAVCGGVLBUNU-GOSISDBHSA-N 504.333 3.997 0 50 KHAA COc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3O)[C@@H]3OC(=O)c4ccccc43)sc2c1 100742036 ACLGXRIJZFFEHK-NZQKXSOJSA-N 502.504 3.929 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccco3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952858528 ALFGWBKZJYTBQT-RRPNLBNLSA-N 605.688 3.808 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952867882 VABUGCVOHYAPFJ-FIBWVYCGSA-N 613.715 3.553 0 50 KHAA CCOCCC(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1 1800410620 XREWVEIBUIOQLO-HOFKKMOUSA-N 638.791 3.745 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1sc(C)nc1C)CCCCNC2=O 1857702676 GPAJGOYWNKXDQX-GDLZYMKVSA-N 651.786 3.992 0 50 KHAA C[C@H](NC(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C)[C@@H](O)c1ccc(Br)cc1 1875352129 UURLKRPAOWXKGY-OYHNWAKOSA-N 516.440 3.873 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)c1ccccc1-n1cnnc1)CCCC(=O)NC[C@@](CC1CC1)(C(=O)NCC1=CCCCC1)C2 2100533213 GBPCGOSGSRZCFH-KDXMTYKHSA-N 711.864 3.769 0 50 KHAA CCNC(=O)[C@H](c1ccnn1-c1ccc(F)cc1)N(C[C@@H](CCOC)NC(=O)OC(C)(C)C)C(=O)c1cccc(CO)c1 2325839013 GHKQBCMELCIYNJ-SQHAQQRYSA-N 597.688 3.753 0 50 KHAA C[C@H]1NC(=O)CCC[C@H]2[C@@H]3C[C@@H](CN(Cc4cn(-c5ccccc5)nc4-c4ccncc4)C3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O 2356161383 SSRLRBQVWHPLPL-JDATUECUSA-N 645.808 3.999 0 50 KHAA Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NC4CCCC4)cc32)c1 8596247 XCRBPLZWLRLQGT-UHFFFAOYSA-N 514.582 3.732 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1 150386894 HIBLMEKDRQGKOF-XRSDMRJBSA-N 821.031 3.503 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cc(O)nc(C)n3)C[C@@H]1NC(=O)CC2 952866064 YOFXDTFZRKEFSW-BJKOFHAPSA-N 504.587 3.514 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(F)cc2F)CCCCNC(=O)[C@@H](C)NC1=O 1704322220 LAUFTQOZEGAOKA-AVCZWDQHSA-N 675.777 3.894 0 50 KHAA Cc1nn(CC(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c(=O)c2ccccc12 1857697258 MIRISFUINPCPPO-DEOSSOPVSA-N 516.642 3.720 0 50 KHAA CC[C@@H](Sc1nnnn1-c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 1078346 MBAZGSBCCVBHFX-QGZVFWFLSA-N 516.450 3.919 0 50 KHAA CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4cccc(OC)c4)c(=O)n32)ccc1OC(C)=O 97957677 KMRIJMKGZMGUGA-LXYLXTGBSA-N 564.660 3.767 0 50 KHAA O=C(O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 100813745 VALXZLYABQRCIW-SXOMAYOGSA-N 590.629 3.898 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 101024495 IMXNYBRAKQLBOP-XXMKCSCWSA-N 534.634 3.640 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252532991 FQMZMMLPXKWZAA-UKILVPOCSA-N 567.683 3.548 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCCO3)C[C@@H]1C 888089449 DDPLWJVODFTWIK-OYAWWELSSA-N 622.030 3.610 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N[C@@H]1C[C@H]2C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N2C1 1704323617 WZCNXFXMELCVAX-YPXJDHQQSA-N 645.849 3.970 0 50 KHAA COC[C@H](NS(=O)(=O)c1ccc(NCc2ccc(OC(F)F)cn2)c2cnccc12)c1cccnc1 2325823141 GNPOFTKBLSKPEN-QFIPXVFZSA-N 515.542 3.904 0 50 KHAA CCn1c(=O)c2ccccc2n(CC(=O)N2CCN(C(C)(C)c3cn(-c4c(Cl)cc(Cl)cc4Cl)nn3)CC2)c1=O 2325832914 UGRTULYGKSTDNL-UHFFFAOYSA-N 604.926 3.804 0 50 KHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3N2)cc1OC 2948339 RQMWPLBXSULEEJ-CRAIPNDOSA-N 531.963 3.666 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101129371 PKYGDLHQEFGOFW-WQNUKSJVSA-N 594.686 3.776 0 50 KHAA CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)cc21 102792952 GDHJUODUPZJVTE-UHFFFAOYSA-N 538.439 3.927 0 50 KHAA COC(=O)C[C@H](c1cc2ccccc2nc1O)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586624 WFLYHNZQEKXQFR-OAQYLSRUSA-N 546.576 3.870 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616118863 YNSUGRBODZJEGB-WDYNHAJCSA-N 616.715 3.610 0 50 KHAA CCCC(=O)c1cn(CC(=O)N2CCCNC(=O)[C@@H](C)NC(=O)c3ccc(C)cc3OCCCn3cc(nn3)C2)c2ccccc12 1704323105 UCMQLGIKVMLIQM-XMMPIXPASA-N 627.746 3.660 0 50 KHAA Cc1nc2ccc(C(=O)N3CCNC(=O)c4coc(n4)[C@H](Cc4ccccc4)NC(=O)c4csc(n4)[C@H](C(C)C)NC(=O)C3)cc2[nH]1 1775984551 YSYHGNHUUVPORD-CUBQBAPOSA-N 654.753 3.729 0 50 KHAA CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(C(=O)c2ccccc2)cc1)N1C(=O)c2ccc(Br)cc2C1=O 2869568 DTZSBKWDXQUAIW-HSZRJFAPSA-N 584.444 3.823 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 8816954 KAKKGXRJYUQTRF-XXMKCSCWSA-N 504.608 3.847 0 50 KHAA CC(=O)c1ccc(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)s1 1704324793 ULCJWIXTXCQZIS-DJLKULAQSA-N 619.788 3.820 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)c3cncn3C)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817131 HSOUFXJCLFDHJM-UHFFFAOYSA-N 655.708 3.722 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3nnc(-c4ccccc4O)o3)CCN(Cc3ccccc3)CC2)o1 1776111470 ZVQAAZJEPHHHFM-UHFFFAOYSA-N 544.608 3.692 0 50 KHAA COc1ccc(-n2nc(C(=O)N3[C@H]4CC[C@@H]3CNC(=O)c3cc(F)ccc3OCCNC(=O)C4)cc2-c2ccccc2)cc1 1857708255 YIYVVJZLQISYLO-LOSJGSFVSA-N 597.647 3.989 0 50 KHAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)C[C@@H]1NC(=O)c2ccccc21 20775783 WUTYKVQWOGRTPR-VWLOTQADSA-N 520.655 3.643 0 50 KHAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]4N2[C@H]3c2ccco2)cc1 244774128 POJVUAKKRWYXOJ-SCUYQTRWSA-N 562.582 3.934 0 50 KHAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 409413981 HQDLHZFLKUXGOT-GZWANVBQSA-N 530.669 3.931 0 50 KHAA biogenic Cc1cc(C(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4cc5ccccc5s4)CCCNC(=O)[C@H]3C2)nn1C 2100533998 OVONKMQLKVARRB-RPBOFIJWSA-N 571.703 3.840 0 50 KHAA CC(=O)c1cccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)c1 12380192 ZSEDQOGMANCLQP-UHFFFAOYSA-N 505.640 3.589 0 50 KHAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)N(Cc3cccc(-c4ccccc4C)c3)C2)c1C(=O)OC 102709578 GRVSNJQSZDNADT-DHLKQENFSA-N 557.607 3.552 0 50 KHAA O=C(C[C@]1(O)C(=O)Nc2cc(Br)ccc21)c1cccc(NS(=O)(=O)c2ccccc2)c1 170619977 RCJMCEQIYHTORS-JOCHJYFZSA-N 501.358 3.663 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)c2c(-c3ccccc3)noc2C)CCCNC(=O)COc2ccc(cc2)C1 1775977809 JUUTUHNXDBODFP-DHUJRADRSA-N 648.757 3.716 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940197574 AALGMZYXXWZWTQ-RUZDIDTESA-N 621.682 3.689 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 3002297 NCPLGNWYCKPVRD-VZIOXZNFSA-N 510.637 3.537 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N(C)Cc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 252540565 PMYKWPMREPTLRA-XMMPIXPASA-N 545.636 3.934 0 50 KHAA CCc1nnc(N(CCNC(C)=O)Cc2ccc(C)s2)n1CCc1ccc(OCC(F)(F)F)nc1 1875332783 KGCBPIPXAAGNFY-UHFFFAOYSA-N 510.586 3.932 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 9183468 MRPOTHXTANKAHP-KQWXLAGMSA-N 527.646 3.980 0 50 KHAA COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1 43067855 VDOCQQKGPJENHJ-UHFFFAOYSA-N 528.617 3.740 0 50 KHAA in-vitro CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1 252549418 RDVLNWVVJVTYLP-OSUFQTKKSA-N 666.797 3.653 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3c[nH]cn3)c(=O)cc1[C@@H](NC(C)=O)CC2 253412850 SGDDZTVZRJWCJO-VWLOTQADSA-N 591.709 3.917 0 50 KHAA biogenic CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21 642771822 GTQTUABHRCWVLL-UHFFFAOYSA-N 500.930 3.851 0 50 KHAA Cc1nn(C)c(C)c1CCC(=O)N1CC[C@H]2OCc3cccc(c3)Oc3cc(OCC4CC4)cc(c3)C(=O)NCCC(=O)N[C@H]2C1 952857020 VODVVQXVKUXJCL-AJQTZOPKSA-N 629.758 3.987 0 50 KHAA Cc1nc(N2CCCCC2)ncc1C(=O)N1CC(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)N[C@H](C(C)C)c2nc(c(C)o2)C(=O)N[C@H](C)C1 2356134663 XCMVWGGOBMUTJX-BAEUJYSMSA-N 679.848 3.743 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 632655 JSWLXPXWQVPLQF-NLZIUFDSSA-N 514.559 3.529 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cccs1 6488232 RFIBIXYCJPBILM-OXRZLYTFSA-N 519.442 3.631 0 50 KHAA COC(=O)[C@@H]1CCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)CC1 11913126 GGPHMIRNDWVVSX-QFIPXVFZSA-N 509.990 3.517 0 50 KHAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCN(c5ccc(Cl)cc5)C[C@H]43)C2=O)cc1 248114043 AGBIDCNUBOAWSN-RBJSKKJNSA-N 516.985 3.869 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)Cn3ncc4ccccc43)CC[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 952864305 ZUBGPOARBVVPHP-IGYGKHONSA-N 627.742 3.992 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2oc3cc(OC)ccc3c2C)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775983276 JKILHJYHEOQRTO-JRPXNJEYSA-N 660.772 3.898 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)/C=C/c1ccccc1)CC(=O)N[C@H]1CN(C(=O)c3ccc4c(c3)CCO4)C[C@H]21 2100533098 AFKYULUPSMHUMZ-CQUVIBHPSA-N 581.669 3.679 0 50 KHAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3c(OC)cccc3OC)cc2Cl)CC1 4123014 QRYNXISLZKQEKW-UHFFFAOYSA-N 505.040 3.933 0 50 KHAA COc1ccc(CNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 12159009 BLDCAMMRNHFZKG-NHCUHLMSSA-N 535.641 3.790 0 50 KHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 22790355 NSODTIBRLQHEEU-ZYWWQZICSA-N 521.702 3.892 0 50 KHAA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 59758382 UIXDQFYUEDGJBU-UHFFFAOYSA-N 522.578 3.815 0 50 KHAA O=C(CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CC[C@@H](O)CCc1ccccc1)OCCCCO[N+](=O)[O-] 95598449 LOVMMUBRQUFEAH-UIEAZXIASA-N 507.624 3.767 0 50 KHAA world COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@H](NC(C)=O)CC2 252571678 YILSGAWENHRJCV-RWCIVJTCSA-N 642.753 3.863 0 50 KHAA CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C 306147529 VHBJNUOZEQTSNN-QHCPKHFHSA-N 554.091 3.749 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccc(F)cc2)CCCCNC(=O)[C@@H](C)NC1=O 1704322192 KFPWVZVHWZIMHQ-JHIPEVQNSA-N 657.787 3.755 0 50 KHAA CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]12 1775964709 KGEPVCXTBBKCDN-YTIWZSDGSA-N 654.757 3.995 0 50 KHAA COc1ccc(CNS(=O)(=O)c2ccc(Br)cc2N2CCC(c3cccnn3)CC2)cn1 2325823092 FEIUZPQWRZNOEL-UHFFFAOYSA-N 518.437 3.505 0 50 KHAA S=C(NCCc1ccccc1)Nc1cnn(Cn2cc(NC(=S)NCCc3ccccc3)cn2)c1 20608371 XXGZDKNLGUHSIK-UHFFFAOYSA-N 504.689 3.644 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 97950335 MAUPTGGBCOZDOP-FEYWKWKCSA-N 536.053 3.967 0 50 KHAA O=C1C[C@@H](N2CCN([C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 100058840 JUHLTSMFMMAKOI-WOJBJXKFSA-N 570.260 3.882 0 50 KHAA COc1cc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC 150346092 SHYRDNMMGOABAT-SSEXGKCCSA-N 638.633 3.774 0 50 KHAA COc1ccc([C@H](c2c(O)n(-c3ccccc3OC)c(S)nc2=O)c2c(O)nc(S)n(-c3ccccc3OC)c2=O)cc1CN1CCOCC1 150392218 ZCCRHJPDABXPPM-MHZLTWQESA-N 717.826 3.805 0 50 KHAA O=C(CN(C(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 229849619 MZHLQFKDBBJKOL-ZFFYZDHPSA-N 541.604 3.782 0 50 KHAA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](OP(=O)(O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253499944 RUEZRUSCFUKLOZ-SATZIVDQSA-N 512.536 3.861 0 50 KHAA biogenic COCc1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)s1 952865731 REIPPHUVRBENQX-LOSJGSFVSA-N 563.676 3.997 0 50 KHAA O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2Oc2ccc(cc2)CN1 1772706490 QTWUNGVPPLXIEY-KYJUHHDHSA-N 580.641 3.667 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCc2cnccn2)CCCNC(=O)c2csc1n2 1772817995 WGEFNCRSFKPBNT-FIPFOOKPSA-N 660.826 3.512 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cc(-c3ccccc3)on2)CC1=O 2356139456 YAIYYUFAXZZFIV-UMSFTDKQSA-N 599.732 3.917 0 50 KHAA Cc1cc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(C)(=O)=O)ccc1Br 1059156 UQGVQCAOMHUUHW-UHFFFAOYSA-N 500.846 3.526 0 50 KHAA O=C1c2cccc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CC4)CC3)c2C(=O)N1Cc1ccccn1 14986330 RISZHKBTEWXAHZ-UHFFFAOYSA-N 500.986 3.912 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 150439392 PXFNVGOLJRRILJ-VVOOWDFBSA-N 650.491 3.524 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccccn1)CC(=O)N[C@H]2C(C)C 2356137001 FAAKZNOKFIWAFI-SNOBZRMMSA-N 629.743 3.636 0 50 KHAA CS(=O)(=O)N1CCCCN(C(=O)c2cccc(Cn3cccn3)c2)CCCn2ccnc2-c2cccc(c2)OCC1 2356139673 HIRSNWJCBWHIJO-UHFFFAOYSA-N 576.723 3.762 0 50 KHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(CC(=O)N4CCc5ccccc54)c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 230030522 YGUJCLINQPHMLA-USYAYQHBSA-N 596.687 3.834 0 50 KHAA Cc1c(S(=O)(=O)N2CCCNC(=O)c3nn(C)c4c3C[C@@H](CC4)N(C)C(=O)CCC2)sc2ccc(Cl)cc12 1857726282 KGJUJXMOAKFORN-GOSISDBHSA-N 578.160 3.517 0 50 KHAA COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cccn(Cc3ccccc3)c2=O)cc1 1875344546 HWLMYUINEDJBAZ-UHFFFAOYSA-N 511.534 3.953 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c([C@@H]3CCCN(C(=O)OCC4CC4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387025 KDURDPIJEUHGAI-RUZDIDTESA-N 592.722 3.680 0 50 KHAA 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@H](OC(C)=O)C[C@@]43O)C2)O[C@@H](C)[C@@H]1O 2053472083 JLPDBLFIVFSOCC-IEMAGKHCSA-N 576.727 3.681 0 50 KHAA COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCc2ccccc2)ccc1O 245238269 IFDAJMORJMNCKW-KWWFCQITSA-N 518.562 3.927 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cc(C)n(C)n3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 252537010 KDFKQSBLMUFWCX-SKCUWOTOSA-N 577.682 3.980 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccc(N4CCCC4=O)cc3)C[C@@H]1NC(=O)CN(C)C2=O 952858972 KUBOEENPDHTZFV-JDXGNMNLSA-N 568.674 3.886 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)CCc3ccncc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615702868 HVIOWYXPCLNQRG-WDYNHAJCSA-N 556.663 3.514 0 50 KHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(C)C)c2o1 1772493130 NBVJVQFVWFLKEJ-KZGFNGFISA-N 555.631 3.852 0 50 KHAA COCC1(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)CC1 1772818156 NQLHQZXLERWQOU-OZXSUGGESA-N 650.802 3.745 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3ncsc3c1)CC(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc1c([nH]c3ccccc13)C2 1857699187 QPTOZYMJLCLWEV-PPGPUPIYSA-N 655.777 3.826 0 50 KHAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCN(C(=O)Cc3c[nH]c4ccccc34)CCCNC(=O)[C@H]2C1 2100533718 XCIDTNFSNBNUDK-IHLOFXLRSA-N 597.716 3.918 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)COc1ccccc1Cl)CC(=O)N[C@H](C(C)C)C(=O)NCCCn1ccnc1-2 2100533990 OLVUNAOASDLQHT-GDLZYMKVSA-N 612.127 3.549 0 50 KHAA O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2325706416 AZCKDKMBPKTMBY-UHFFFAOYSA-N 525.586 3.787 0 50 KHAA O=C(c1ccc(-c2cccc(C(F)(F)F)c2)cc1F)N1CCN(S(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 2325871251 DQSFDKIULJPGNB-UHFFFAOYSA-N 560.533 3.838 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 680278 ILSLACGOSSTXKV-CBYYHRJHSA-N 517.607 3.605 0 50 KHAA COCCN(Cc1cc2ccc(OC)cc2nc1N1CCN(C(C)=O)CC1)C(=O)CCc1ccc(C)cc1 14965306 CHRGIAPROZQGBF-UHFFFAOYSA-N 518.658 3.828 0 50 KHAA Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(=O)C3CC3)C[C@@H]2C)c1 40450450 LLIOSDIOGYHQAW-KRWDZBQOSA-N 518.477 3.956 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)c1)C[C@H]1CCC(=O)N1 101370936 DYOCWWPWLNGNCL-RUZDIDTESA-N 541.696 3.659 0 50 KHAA CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]543)[C@@]12C 242547643 KPDOJFFZKAUIOE-NBBKYBOGSA-N 514.571 3.690 0 50 KHAA endogenous,in-man COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@H](NC(C)=O)CC2 252536174 HTNBHYVJVSOPRP-VGOFRKELSA-N 585.661 3.856 0 50 KHAA COc1cc(CN2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)cc(OC)c1OC 952855792 ACHADOLOFFOSMJ-SVEHJYQDSA-N 575.662 3.785 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc(-c3ccccc3)[nH]n2)CCNC(=O)COc2cc(ccc2OC)C1 1857703895 VOUHXWSFZSNFJB-DHUJRADRSA-N 645.757 3.525 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857713464 KMCNOMHYAMNSOP-ZRRBMYGLSA-N 687.886 3.824 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCCc1nc(-c3ccccc3OC)no1)CCCNC2=O 2356134899 HQDQSRFKOMESSN-YTTGMZPUSA-N 688.786 3.531 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccccc5Cl)o4)[C@H]3SC2)s1 2799935 VLNDJOCMVMIVQR-DYESRHJHSA-N 579.081 3.816 0 50 KHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 16730178 VYGQZBMHPQACPK-OXRZLYTFSA-N 509.436 3.793 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3cc(C)on3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952857576 YCWMPTAYXNUWFX-NSOVKSMOSA-N 576.650 3.954 0 50 KHAA CC(C)Cc1nc2ccc3cc2n1CCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(=O)c1ccc(-c2cnco2)cc1)CCNC3=O 1775979820 ZMHBHPWSRUUYDZ-SYBRLPANSA-N 746.869 3.514 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)Cc2cc(F)cc(F)c2)CCNC(=O)COc2ccc(cc2OC)C1 1775980164 WACKLQRZEQJHPB-UUWRZZSWSA-N 645.744 3.978 0 50 KHAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3ccccc3CCc3ccccc3)c(Br)cc21 2325825253 JRKMOEWWVNVSLI-UHFFFAOYSA-N 528.428 3.543 0 50 KHAA COCc1ccc(C(=O)N(Cc2ccc(OCCc3ccccn3)c(OC)c2)[C@H]2CCCCNC2=O)o1 11965851 RIDTUPAMSJTJSD-QHCPKHFHSA-N 507.587 3.762 0 50 KHAA O=C1C[C@@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(I)cc1 15307466 KJHQLDSMIUCYRW-LJQANCHMSA-N 500.340 3.679 0 50 KHAA CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 252444430 YTNHQTQZPXDSME-QBHLCAJUSA-N 627.716 3.562 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2cc(Cl)ccc2OCC(=O)O)CC1=O 2356162553 MYHGXUBKAPOZGM-XIFFEERXSA-N 627.182 3.738 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 2188493 CZSNQABIKHYZBT-JUTHHCEFSA-N 573.465 3.587 0 50 KHAA COc1ccc(NC(=O)CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 9226916 RDDYRZXGKDVWAH-CYBMUJFWSA-N 518.020 3.923 0 50 KHAA O=C1CS[C@]2(C(=O)N(CN3CCC4(CC3)OCCO4)c3ccccc32)N1c1cccc(C(F)(F)F)c1 12377321 NKHBSBZXXVDJQZ-XMMPIXPASA-N 519.545 3.781 0 50 KHAA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1Br 59768747 QFXKBFMQIMNPQP-SFHVURJKSA-N 557.518 3.992 0 50 KHAA O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1 200570743 HGLPQQUDOAMIDX-RBJSKKJNSA-N 559.677 3.877 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)CCc3ccc(O)cc3)CC[C@@H]1OCc1cccc(c1)O2 1616091166 JMFCHHXESWNCGE-IHLOFXLRSA-N 587.673 3.904 0 50 KHAA COc1ccc2cc1OCCCN(Cc1ccc(C)cn1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775984532 XSWBKDOSBIADFN-HHHXNRCGSA-N 583.689 3.990 0 50 KHAA Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)N[C@@]2(c3ncccn3)CCOC2)c2ccc(-c3scnc3C)cc2)C(C)C)on1 2325899532 JCHLWJUQVFMHOA-MYOXDBMGSA-N 687.823 3.586 0 50 KHAA NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1 1232883 FMFJXSOLIQFTSJ-CQSZACIVSA-N 501.617 3.635 0 50 KHAA COCc1c(C(=O)NCC2(N3CCOCC3)CCCC2)c(=O)cc(C)n1Cc1cccc2ccccc12 15069926 IYTJBJSTYOFAJC-UHFFFAOYSA-N 503.643 3.879 0 50 KHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 16400013 OYBBQSYSVDQBKT-QGZVFWFLSA-N 505.593 3.728 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 101129369 PKYGDLHQEFGOFW-GKTKDVHMSA-N 594.686 3.776 0 50 KHAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N2CCN(C=O)CC2)C1 299801205 WEESSVPRRZXFDP-FQEVSTJZSA-N 506.628 3.657 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N(C(=O)NC(C)C)C(C)C)[C@H]21 334160365 CAULRTMVHTYREL-VWLOTQADSA-N 522.602 3.954 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3ccc(O)cc3)CC[C@H]1OCc1cccc(c1)O2 952857114 JMFCHHXESWNCGE-XZWHSSHBSA-N 587.673 3.904 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(Cc1ccccn1)CCCCNC2=O 1857698731 GHYAIBDNFHMEOC-WJOKGBTCSA-N 603.720 3.674 0 50 KHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc(I)c1OCC(=O)Nc1ccc(C)cc1 1126692 CJFUCYNRLOWIMK-OAQYLSRUSA-N 595.459 3.982 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2529323 HWIGAUFPTODHRT-XPCGLTFESA-N 541.025 3.776 0 50 KHAA O=C(c1ccc2c(c1)OCO2)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 12028805 WIATYIYOTFPZOJ-UHFFFAOYSA-N 500.599 3.816 0 50 KHAA Cc1cc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)COc3ccc(F)c(Cl)c3)N(C(=O)c3ccccc3)CCC2)no1 1704344533 SWBWJTLZCAWXPN-FIPFOOKPSA-N 640.112 3.709 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccncc2)CCCNC(=O)c2csc1n2 1772817363 KYUZEFITEIQGDN-NVQXNPDNSA-N 631.784 3.798 0 50 KHAA CCN(CC)CCn1ccc2cc(NC(=O)C(=O)N3CCN(c4ncnc5c4oc4ccccc45)CC3)ccc21 1875350904 FAEMUENOZNEYEC-UHFFFAOYSA-N 539.640 3.960 0 50 KHAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1)N1CCN(c2ccc(F)cc2)CC1 11786183 BPAWVOFHYOGVGW-UHFFFAOYSA-N 527.600 3.582 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 100035700 JIFNUYITABZZQS-PYYPWFDZSA-N 589.620 3.824 0 50 KHAA in-vitro COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(Cc3ccc(Cl)cc3)C(=O)[C@@H]21 101731880 FDVAJUIZJBFVQA-YTFSRNRJSA-N 510.924 3.808 0 50 KHAA COc1cc(CN([C@H]2CCCCNC2=O)S(=O)(=O)c2ccc(F)c(F)c2)cc(OC)c1OCC[C@H]1CCCN1C 102661924 MLXDWOPCJIQSCD-YKSBVNFPSA-N 581.682 3.705 0 50 KHAA CCOc1ccc(-n2c(O)c([C@H](c3ccc(OC)c(CN4CCCC4)c3)c3c(O)[nH]c(=O)n(-c4ccc(OCC)cc4)c3=O)c(O)nc2=O)cc1 150453155 QQJQAIHBZZJFHT-GDLZYMKVSA-N 697.745 3.771 0 50 KHAA C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC1=O 150655312 YHVHQZYJGWGAKN-BNJVKOMFSA-N 779.983 3.707 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)Cc3ccsc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952857564 XKWOPUSLLFMUOL-RRPNLBNLSA-N 547.677 3.790 0 50 KHAA Cc1cc(CC(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)on1 1772817015 DPGPQXVMZXJXMO-CUNXSJBXSA-N 649.799 3.628 0 50 KHAA COC(=O)c1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1 3117197 ZXLSVQBXTCKCHN-UHFFFAOYSA-N 537.413 3.943 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2NC1(C)C 4045102 UGKUTBJZGMOIIY-UHFFFAOYSA-N 579.674 3.691 0 50 KHAA COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1C1CCN(Cc2ccccc2)CC1 12508878 HLGPDGVDKISWAY-VWNXMTODSA-N 503.565 3.645 0 50 KHAA COc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)c3cccc(F)c3)C2=O)cc1 100570697 KRINNTOFCWJBRL-QHCPKHFHSA-N 506.530 3.869 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc(CC(C)C)on3)C[C@@H]1NC(=O)CN(C)C2=O 952863079 SASRIJWYGONHMG-RRPNLBNLSA-N 560.651 3.976 0 50 KHAA O=C(COc1ccc(Cl)cc1)N1CCO[C@H](Cc2cn(CCc3ccc(OC(F)(F)F)cc3)nn2)C1 1875334093 XRVHKSQVSXAWKE-JOCHJYFZSA-N 524.927 3.922 0 50 KHAA CCn1ccc(CN(C(=O)CCCC(C)C)[C@@H](C(=O)NCCSC)c2c(Cl)nc(N(C)C)n2C)n1 2325839314 PFMQYHNLDICRIM-OAQYLSRUSA-N 526.151 3.731 0 50 KHAA O=C(N=c1ccn(-c2ccc(-c3nn[nH]n3)cc2Cl)[nH]1)c1nn(-c2cccc(Br)c2)c2c1CCC2 2325871389 JUDNJZKZQTVVEQ-UHFFFAOYSA-N 550.808 3.817 0 50 KHAA COC(=O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc1Br 1126620 MSSAIIQYXYKKGD-LJQANCHMSA-N 508.756 3.921 0 50 KHAA CN1CCC(N2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)CC1 14881974 OACNCZHCADGOJZ-OZXSUGGESA-N 500.659 3.943 0 50 KHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(C)cc1 16424885 FXYWZDWJJRUJHH-UHFFFAOYSA-N 511.619 3.995 0 50 KHAA CCOC(=O)[C@H]1CCCN(C2CCN(Cc3cc4ccc(F)cc4n(Cc4ccccn4)c3=O)CC2)C1 19229376 XBJURDWULCKPGY-QFIPXVFZSA-N 506.622 3.823 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 96022191 CDIQJJXFIHSFKD-QPJBPQEWSA-N 564.660 3.911 0 50 KHAA COC(=O)[C@]12CC[C@H](OC(=O)c3ccccc3)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 257348600 HHMSCOMQIOBRAH-JFSZWIEHSA-N 538.637 3.737 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3cc(C)nc4onc(C)c34)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1772818026 WQSKZKWIWPPARI-ZIUFOHNRSA-N 795.938 3.583 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)Cc1cn3ccsc3n1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857688846 LTHMOGVPIUJYRW-UHFFFAOYSA-N 557.676 3.989 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)c2ccccc2S(=O)(=O)Cc2ccccc2)CCCNC(=O)COc2ccc(cc2)C1 1857702000 VPQVRBXTUNJLBX-LHEWISCISA-N 721.873 3.727 0 50 KHAA COCC[C@]1(C(=O)NCc2ccc3c(c2)CCO3)CNC(=O)CCCN(C(=O)c2ccc(C(F)(F)F)nc2)CCCNC(=O)COc2ccc(cc2)C1 1875241838 WTCHGTPEYWBFAA-DIPNUNPCSA-N 739.792 3.855 0 50 KHAA COc1cccc(SCC(=O)N2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)c1 2100534011 PKMCAFJEVKTVSU-HHHXNRCGSA-N 593.750 3.609 0 50 KHAA Cc1nc2ccc(C(=O)N3C[C@@H]4c5cccc(c5)OCCCCN(C(=O)Cc5csc(C)n5)CC(=O)N[C@H]4C3)cc2[nH]1 2100534027 QARCWJDSJUBRCE-NAKRPHOHSA-N 586.718 3.605 0 50 KHAA CCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)N1CCCC1 1105242 VJNVGBIJYBIKGG-UHFFFAOYSA-N 502.418 3.853 0 50 KHAA CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OCC(=O)OCC)c(OC)c2)NC(=S)N1 1123678 KFZZSNFYXGNISZ-SFHVURJKSA-N 515.426 3.536 0 50 KHAA CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 2760589 PGAARGUUXBVQLH-KMBIYUNPSA-N 527.650 3.716 0 50 KHAA C[C@@]1(C2=NO[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)NC(=O)N(c2ccc(Cl)cc2Cl)N1 221558357 PBCOIJSATMQQKO-VTJXTGGHSA-N 606.776 3.663 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCCO3)C[C@H]1C 888089448 DDPLWJVODFTWIK-NSHQFOKRSA-N 622.030 3.610 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C3CCN(C(=O)c4ccccc4)CC3)C[C@@H]1NC(=O)CN(C)C2=O 952865595 SMOGXDVHUXRGGW-SMCANUKXSA-N 582.701 3.863 0 50 KHAA C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(=O)c(-c5ccccc5)nn4c3=O)ccc2O1 2508969 WVVMZMJTEBBBFY-NAHYFOQLSA-N 531.597 3.902 0 50 KHAA CCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)CC1 2884930 FXHPWQXMYBONMJ-PXNSSMCTSA-N 525.528 3.911 0 50 KHAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2nccn2C)C1 14731663 XSIFCKYDGHYCKN-TUNNFDKTSA-N 507.601 3.557 0 50 KHAA CCNc1nc(C)c(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616107120 AKOLOQNCOOGGEY-FTJBHMTQSA-N 591.734 3.996 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CNC(=O)c1ccccc1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857727569 UVEWONXTAXAZQL-UHFFFAOYSA-N 581.673 3.531 0 50 KHAA COC(=O)c1ccccc1-n1cc(CN(C)C(=O)c2ccc3c(c2)ncn3Cc2ccccc2OC)nn1 1875387653 RBKMGDIVTHMKJE-UHFFFAOYSA-N 510.554 3.733 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccc(OC)c1OC 666718 ATCVGQYROWSIDX-OFVJEAJMSA-N 516.575 3.546 0 50 KHAA NS(=O)(=O)c1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2)cc1 727530 DPSRGDILRKEKRM-XSFVSMFZSA-N 500.374 3.506 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 2920304 NVTWCZHNVZTEKJ-LJJBLSSYSA-N 513.015 3.859 0 50 KHAA C[C@H](c1ccncc1)N(C)C(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(S(=O)(=O)N(C)C)c1 14749213 UCVWIPXSYIWGED-GOSISDBHSA-N 510.616 3.548 0 50 KHAA COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC 29043683 SBEWVVLMFLTQFE-UHFFFAOYSA-N 507.616 3.746 0 50 KHAA COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2nc[nH]c2n1 103691283 OFRMASLPWOMYHN-UHFFFAOYSA-N 537.646 3.992 0 50 KHAA CCn1c(C)cc(C)c(C(=O)N2C[C@@H]3NC(=O)CN(C4CC4)C(=O)CCc4ccc(c(OC)c4)Oc4cccc(c4)CO[C@H]3C2)c1=O 952861664 DLFLJAAWVSHWCO-IZEXYCQBSA-N 642.753 3.749 0 50 KHAA COc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)Cc3cccs3)CCCNC(=O)CC2)N(C(=O)c2nc3ccc(C)cn3c2F)C1 1704326631 KGMWJFHJOKBGHG-XCZPVHLTSA-N 718.852 3.934 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 2914584 DCEUHQIWSYAUCM-CNSVBDKNSA-N 543.439 3.578 0 50 KHAA CC[C@@H](Cc1c(I)cc(I)c(N)c1I)C(=O)O 3830949 OIRFJRBSRORBCM-YFKPBYRVSA-N 570.934 3.736 0 50 KHAA biogenic,world C[C@@]1(C(=O)NCCCCNC(=O)[C@@]2(C)CC2(Br)Br)CC1(Br)Br 17297125 DRYRIMWOZXYBKU-TXEJJXNPSA-N 567.942 3.791 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(O)c2)C[C@H]1C 888089815 JMRFEJGSNZPXQL-YXUSKKHYSA-N 579.993 3.544 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)CN(C(=O)c3c(F)ccc(C)c3F)C[C@H](C(C)C)NC(=O)[C@@H](C)NC2=O)cc1 1704319264 UFTNZFBMRBPPAF-SLCUOWJHSA-N 843.973 3.850 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3c(oc(-c4ccccc4)c3CC(=O)NC3CCN(CC(N)=O)CC3)C[C@H]1C)C2=O 1857526746 VVKXVZXJQABCLM-JSRFKQPZSA-N 636.101 3.615 0 50 KHAA Cc1[nH]nc2c1CC[C@@H](NC(=O)CC1(CN3CCC[C@@H]3Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)CC1)C2 2325830916 UPVYDBXMQPYEAL-IAGOWNOFSA-N 603.516 3.908 0 50 KHAA CCC[C@@]1(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@H]2[C@H](C)[C@@H](CC[C@@H](C[C@H](C)O)C=CC=CC[C@@H](C)[C@H]1O)O[C@]1(CC[C@H](C)[C@H]([C@H](C)[C@H](O)CC)O1)[C@@H]2C 2332925111 CHACKNDEKDIBQZ-JKHVJZIGSA-N 885.186 3.693 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 100533972 OWYUSVORIAVXGF-RTXJXEIKSA-N 533.389 3.539 0 50 KHAA COC(=O)c1sccc1S(=O)(=O)NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1 102601237 QHERRWSXEUCOLQ-OAHLLOKOSA-N 562.617 3.884 0 50 KHAA CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1OC(C)=O 257347125 UYQMTWMXBKEHJQ-GPJPYAISSA-N 576.727 3.681 0 50 KHAA Cc1c(C)[n+]([O-])c([C@H](c2c[nH]nc2-c2ccccc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587413 GRDOBPWEQMJVQS-JOCHJYFZSA-N 500.555 3.761 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c3c(c2)OCO3)C[C@H]1C 888089489 HMBLDLRTELJKAI-SEOBPYHUSA-N 638.029 3.576 0 50 KHAA O=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@@H]2CCN(C(=O)CCn3nnc4ccccc43)C[C@@H]2N1 952858041 TZZBYXOVYNSWFB-XDFJSJKPSA-N 638.725 3.839 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)COc3ccccc3OC)CC[C@H]1OCc1cccc(c1)O2 952864473 ICWAOTMPXKNYOM-WUFINQPMSA-N 603.672 3.653 0 50 KHAA O=C(N=c1ccn([C@@H]2CO[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2OC(=O)c2ccccc2)c(O)n1)c1ccccc1 1083104356 LCMLUIAPIKBMFB-OXJLSXLISA-N 553.571 3.610 0 50 KHAA in-vitro Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(N4CCN(C)CC4)cc3)C[C@H]1NC(=O)CN(C)C2=O 1615706057 ANPFPAQKGFCTDV-JSOSNVBQSA-N 611.743 3.541 0 50 KHAA CCOCC(=O)N1C[C@H]2c3cccc4c3OC[C@@]2(CNC(=O)CCCN(C(=O)CC2CCCCC2)CCCO4)C1 1875239911 WXXIDYWQYDFQPQ-VVFBEHOQSA-N 555.716 3.506 0 50 KHAA O=S(=O)(c1ccc(F)cc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19741133 MPNUWIPCTHBHAZ-UHFFFAOYSA-N 524.662 3.771 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 19891945 LFJZJAOIFHWEHJ-ZTCOLXNVSA-N 527.618 3.994 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 150399379 MJVSCJVBTFEIMJ-PGFYKJRFSA-N 644.105 3.913 0 50 KHAA O=C(CNC(=O)c1ccccc1)NC[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 245256517 QHTMDWUEFPKFAX-AQYVVDRMSA-N 512.050 3.503 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3c(C)nc4ncnn4c3C)C[C@H]1NC(=O)CC2 1615692161 BZSXFMGNQZYNIW-SXOMAYOGSA-N 584.677 3.723 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(CCCn1cccn1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704299782 KEGSKFVMORSJEO-YTCPBCGMSA-N 688.903 3.703 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)c1cccnc1)CCCNC2=O 1704321536 SSELOHLGHOYYPP-UHFFFAOYSA-N 520.561 3.694 0 50 KHAA Cc1nc2cc(-n3cc(C[C@@H]4CCCN4C(=O)[C@@H](NC(=O)COc4ccccc4)C(C)C)nn3)ccc2s1 2325851430 ZOMBCSTXWWUQTR-IDISGSTGSA-N 532.670 3.939 0 50 KHAA C[C@@H]1NC(=O)CN(Cc2nn[nH]c2-c2ccccc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356135741 RBLBZJPEIYETSN-QHCPKHFHSA-N 605.703 3.622 0 50 KHAA CCOC(=O)c1nnn(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)c1C(=O)OCC 651200 LJJBDEJUJHJDNB-FQEVSTJZSA-N 509.950 3.663 0 50 KHAA C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(N)nc(N)nc21 148830321 QRFKPYFPNQLZIP-ZLZVUVTQSA-N 608.611 3.586 0 50 KHAA NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C(Cl)(Cl)Cl)cc1 170623727 UGUDWNOQTKUOGA-CQSZACIVSA-N 549.811 3.766 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)cc1[C@H](NC(C)=O)CC2 252540373 PFKBPQJXJHUKLJ-XMMPIXPASA-N 574.634 3.872 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3n[nH]c(C)c3C)CC[C@H]1OCc1cccc(c1)O2 952859216 OIXMKNFYOPSIJG-URLMMPGGSA-N 589.693 3.538 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(Cc2c[nH]nc2-c2ccccc2)CCCNC(=O)COc2ccc(cc2)C1 1857705291 BCSMSKSYEQZEOZ-UMSFTDKQSA-N 619.763 3.503 0 50 KHAA O=C(C[C@@H]1CCCN(c2ncccc2C(=O)N2CCN(c3ccc(F)nc3)CC2)C1)NCc1ccc(F)cc1 2325825269 KKWOHFNMSVVWLU-QFIPXVFZSA-N 534.611 3.640 0 50 KHAA COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc(OC)c1OC 1127693 CRWPASOGBXJOSP-UHFFFAOYSA-N 529.640 3.660 0 50 KHAA CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 3956807 GCZABPLTDYVJMP-CBUXHAPBSA-N 504.491 3.583 0 50 KHAA biogenic,in-vitro COc1cc2ccc([C@H](C)NC(=O)C(=O)N=c3cc4n([nH]3)CCCN(Cc3ccccc3)C4)cc2cc1OC 1875351842 LCLWHWIYDWNFQE-FQEVSTJZSA-N 527.625 3.697 0 50 KHAA CNS(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861554 TZBGJVXOPWKYSD-IBGZPJMESA-N 526.622 3.941 0 50 KHAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)NCC[C@H]3CCCN3C)C2)cc1OC 14541215 GZPDWWAPWJRVPK-JBRSBNLGSA-N 513.654 3.961 0 50 KHAA C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O 34109431 CUDQRGCYJUHPER-YEPZBKHJSA-N 504.708 3.974 0 50 KHAA CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2I)CC1 59749748 ORZIMNVWKOJAMG-UHFFFAOYSA-N 536.439 3.723 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97962760 BZITWYLPLGOYCN-HNWSYWITSA-N 637.714 3.958 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cc(C)n(C)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252537009 KDFKQSBLMUFWCX-RBISFHTESA-N 577.682 3.980 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3cc(C)no3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616068116 VXLVNXDBPIXHPL-IZLXSDGUSA-N 564.683 3.912 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3cccnc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616068252 YIUCESHLCYZMEB-IHLOFXLRSA-N 602.732 3.970 0 50 KHAA COc1cccc(-c2nc(CNC(=O)CC3(c4oc(C)cc(=O)c4O)CCN(Cc4ccccc4)CC3)no2)c1OC 1776111412 VEUXOXBNDSPVPW-UHFFFAOYSA-N 574.634 3.961 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCc3nc(-c4ccco4)no3)C[C@@H]21 1875240580 DNTHGZJRBHIUJF-VQTJNVASSA-N 544.564 3.826 0 50 KHAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(F)cc5F)CCCCC4)ccc3C2=O)C(=O)N1 2325899022 JPSLPZGFJKQYFJ-QFIPXVFZSA-N 510.541 3.793 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 3667330 NCSMQRIZRUWVQD-WQLLJXGDSA-N 549.432 3.828 0 50 KHAA CCOC(=O)C1CCN(c2nc3c(OC)ccc(OC)c3cc2CNC[C@H]2COc3ccccc3O2)CC1 14957159 PHOITYIZFVTWGR-NRFANRHFSA-N 521.614 3.961 0 50 KHAA O=C([C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCOCCOCCN(C(=O)[C@@H](c2ccccc2)N2C(=O)c3ccccc3C2=O)CCOCCOCC1 150386906 LAHSREHZVZNJHJ-MAZIBIHTSA-N 788.854 3.799 0 50 KHAA COc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@@H]3C2)c(OC)n1 1615707651 CLNXHUKXOXQGIU-RPWUZVMVSA-N 547.608 3.762 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cn3ccsc3n2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857702277 GVPFAMUAOJHXQB-QHCPKHFHSA-N 650.733 3.903 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1cc(Cl)ccc1F)CCCNC2=O 2100533892 KHAXBAHHLXSADV-IBGZPJMESA-N 532.060 3.751 0 50 KHAA O=C(N[C@@H](Cc1cc(Br)cc(Br)c1)C(=O)O)[C@@H]1COc2c(F)cc(F)cc2C1 2325877129 JXPVPVISWARQJC-ZBEGNZNMSA-N 519.136 3.853 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cccs1 627542 RSFXNDGBQIKNHZ-OLROSQPISA-N 547.452 3.548 0 50 KHAA CC(C)[C@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O 1758982 PUZXFVZVCKXPAJ-OVHOFWQVSA-N 514.170 3.801 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccccc1OC 6227058 LFMLSHLLNDWFOJ-IMEWXKHHSA-N 543.439 3.578 0 50 KHAA COc1ccc(-n2nc(C(=O)NCCc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1 8609603 HODNIHWZZCLUFE-UHFFFAOYSA-N 512.566 3.876 0 50 KHAA Cn1ccnc1CN1CCCCNC(=O)[C@@H]2C[C@@H](CN2C(=O)C2=Cc3ccccc3OC=C2)N(C(=O)c2ccccc2)CCC1 1704340210 PZDVNEYOBRXDTE-KYJUHHDHSA-N 608.743 3.624 0 50 KHAA Cc1cc(C)n(CCC(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)n1 1857724255 RRNHKKWYLJBMOV-GIGWZHCTSA-N 500.599 3.750 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)COCc3ccccc3)C[C@@H]21 1875240621 FKSRQTBERKZJTE-XZOQPEGZSA-N 502.567 3.767 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)C1CCC1)CCN(C(=O)Cc1csc(C)n1)CCC(=O)NC[C@H]1CCCN3C1 1875242546 TUEHAAYYWRXKQU-HSZRJFAPSA-N 678.856 3.962 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(Cc2cccc(F)c2F)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940195529 VNOGMDOZUXKDRD-RUZDIDTESA-N 539.627 3.760 0 50 KHAA COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc(OC)c4ccccc4n3)CC[C@H]1O2 2356161914 PMJDYHFPIXRBPX-WUFINQPMSA-N 610.667 3.661 0 50 KHAA COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCc1ccccc1Cl)n2C 8591990 VEBDUSPNJCCVFF-UHFFFAOYSA-N 516.985 3.682 0 50 KHAA CCOc1c(OC)cccc1C1C(C(=O)OC)=CN(CCc2ccc(OC)c(OC)c2)C=C1C(=O)OC 16392944 UITFYYUEHLMBFF-UHFFFAOYSA-N 511.571 3.867 0 50 KHAA CSCC[C@@H]1NC(=O)c2cc(ccc2C)OCCCn2cc(nn2)CN(C(=O)c2ccc3[nH]ccc3c2)CCCNC1=O 1704324393 NUEJBUIWQUTCIG-NDEPHWFRSA-N 603.749 3.551 0 50 KHAA Cc1cccn2c(CC(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cnc12 1857740936 UDDGMUCQEZFUNU-HWFPEDPKSA-N 535.733 3.992 0 50 KHAA Cc1nc(C)c(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CN(C(=O)c3cc4ccccc4[nH]3)CCCO5)C2)s1 1875242624 XZZQNGHZUJWMPB-JPQMRUPTSA-N 599.713 3.901 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2920653 QPLDIJFBSHZYLQ-WLJFKGHSSA-N 543.439 3.578 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3[C@H]3c4ccccc4O[C@]312 245253928 TYTPXBPIOZVXAW-XPHGFTJPSA-N 563.429 3.676 0 50 KHAA CCc1ccc(CN2CC[C@@H]3NC(=O)NCCNC(=O)c4cc(OCCOC)cc(c4)Oc4cccc(c4)CO[C@H]3C2)nc1 952864909 SDMYQKVUIAUADP-CONSDPRKSA-N 603.720 3.664 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cnc(Nc4ccccc4)nc3)C[C@@H]1NC(=O)CN(C)C2 952865371 XEWQRRAEZCZKIE-FIBWVYCGSA-N 594.672 3.993 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)CN(C(=O)c1csc(-c3ccc(C(F)(F)F)cc3)n1)CC(=O)N[C@H]2Cc1ccccc1 1704321608 BTACEAJZDOTMEZ-RFLWCCGPSA-N 710.783 3.930 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccc(N(C)C)nc2)CCNC(=O)COc2ccc(cc2OC)C1 1857704334 OIIITPBNFYYSIH-UMSFTDKQSA-N 625.811 3.592 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ncccc1O)CCCNC(=O)[C@H]1CN(C(=O)c3csc4ccccc34)C[C@H]21 1875240743 HHNRTKHVGXHWQS-PKTZIBPZSA-N 600.697 3.907 0 50 KHAA CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCN(C)C2 2751107 LWFKKXOKDFDCCV-UHFFFAOYSA-N 510.645 3.956 0 50 KHAA CN(c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1)S(C)(=O)=O 2879209 CRLRHTXNLCZYJF-UHFFFAOYSA-N 508.021 3.813 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 2916877 VENJHZGJLHSNKP-FNGUVFISSA-N 544.414 3.711 0 50 KHAA Cc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1 44858615 KJJNTQIFGZQDBH-BHVANESWSA-N 508.688 3.531 0 50 KHAA COc1ccc2nc(S[C@@H]3CC(=O)N(c4ccccc4I)C3=O)nc(C)c2c1 100115790 FJJVZEVTHQTKBJ-QGZVFWFLSA-N 505.337 3.976 0 50 KHAA COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1cccc3cc(C)oc13)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952865210 PVYBOIWRQFRKHG-PMERELPUSA-N 650.736 3.966 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2cccc(F)c2F)CCCCNC(=O)[C@@H](C)NC1=O 1704324073 WKZZPLLBXIQTIP-XGJRVREISA-N 675.777 3.894 0 50 KHAA COc1cc2ccc1OCCNC(=O)CN(C(=O)c1[nH]c3ccc(Cl)cc3c1-c1ccccc1)CCCNC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC2=O 1857740945 UMVYGKVCGFFPHP-MUAVYFROSA-N 729.234 3.764 0 50 KHAA Cc1cccc(OCC(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)c1 1857800200 BNZHJUXJUKNQQC-UHFFFAOYSA-N 525.558 3.943 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2cc(F)ccc2Cl)cc1 1875361311 RKRYKEGBKSWGOY-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C 4045099 YSEKLCDNLDWBCX-UHFFFAOYSA-N 563.675 3.991 0 50 KHAA CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(Cc2cc(Cl)ccc2Cl)CCN(C)C(=O)[C@@H](C)NC1=O 1704315882 FUZNHTPHILFSBB-XFOUTTHBSA-N 744.746 3.588 0 50 KHAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240910 ISZUDSQQTSNTFJ-QHCPKHFHSA-N 502.615 3.611 0 50 KHAA CN(Cc1ccc(-c2nn[nH]n2)cc1)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2325871420 KRVRKXSBFHNSCH-HHHXNRCGSA-N 538.633 3.794 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2671542 VQMQIUIHWZARLZ-ORDRXGECSA-N 586.069 3.987 0 50 KHAA CNC(=O)[C@@H]1C[C@H](NCc2cc(OC)c(OC)cc2OC)CN1CC(c1ccccc1)c1ccccc1 20913330 OWKJPURJQTUDDR-AHWVRZQESA-N 503.643 3.823 0 50 KHAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@@H]3C2=O)cc1 245238491 RJCXHRKTFLCZRJ-HGDKAPMVSA-N 528.996 3.838 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OC)c(OC)c2OC)C[C@H]1C 888090024 WSXVIBSYQAHQQG-KJAHGSAKSA-N 654.072 3.864 0 50 KHAA Cc1nc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)cs1 952862282 HYHZONNVUJTVJN-LADGPHEKSA-N 534.638 3.554 0 50 KHAA O=C1CCNC(=O)c2cc(OCC3CC3)cc(c2)Oc2cccc(c2)CO[C@H]2CCN(C(=O)CCn3nnc4ccccc43)C[C@H]2N1 1616071620 TZZBYXOVYNSWFB-BHYZAODMSA-N 638.725 3.839 0 50 KHAA Cc1nc(C)c(CC(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616093511 WELHXYQIMMDJIE-SXOMAYOGSA-N 576.719 3.802 0 50 KHAA CC(C)CC(=O)N1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CCCCNC(=O)[C@@H]2C[C@H]1CN2C(=O)c1ccc2c(c1)CCCO2 1704317450 INFDSSRTNGZSJT-SMCANUKXSA-N 652.858 3.675 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccc(Cl)cn1)CCCCNC2=O 1857695503 MGQMKMUWFKOKAP-SSEXGKCCSA-N 652.148 3.968 0 50 KHAA COc1cc(CCC(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3cccc(OC)c3CNC(=O)[C@@H](C(C)C)NC(=O)C2)ccc1O 1857702860 RGUWKBXNASJDBY-PGUFJCEWSA-N 690.794 3.952 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 100598603 LDZHCVPIOAAMKX-JGTYQCAFSA-N 601.475 3.503 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(Br)c1 226930475 YYWTXARKPVSGJI-KCXPTXFHSA-N 531.204 3.643 0 50 KHAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 244735064 NSODTIBRLQHEEU-BOFKSZNZSA-N 521.702 3.892 0 50 KHAA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O 255985949 LQCLVBQBTUVCEQ-XRFALAKDSA-N 813.979 3.621 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)C3CCN(C(=O)c4ccccn4)CC3)C[C@H]1NC(=O)CC2 1616109054 UWCGKLSWNWSRKS-WDYNHAJCSA-N 598.700 3.983 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)CCc1c(C)nc3ncnn3c1C)CCCNC2=O 1704321441 OTVXUNXNWXHPDB-UHFFFAOYSA-N 617.682 3.672 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)c1ccc3nnc(-c4cccn4C)n3c1)CCNC(=O)CC2 1857723917 CIIMUMPRFQXWEH-MUUNZHRXSA-N 677.762 3.954 0 50 KHAA O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1cc2c(-c3nn[nH]n3)c(F)ccc2[nH]1 1875341209 LCPZJTXDRGLRAS-UHFFFAOYSA-N 501.444 3.541 0 50 KHAA COc1cncc(-c2cn([C@H](CCC(N)=O)C(=O)N(C)[C@H](C)c3ccc(-n4cnc5ccccc54)cc3)nn2)c1 2325842916 MVMIUAAMWWUCFC-XHCCPWGMSA-N 538.612 3.714 0 50 KHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2[C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1 1148316 VFLONKGJITYOBZ-OAQYLSRUSA-N 562.442 3.609 0 50 KHAA CCCOC(=O)CNc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=S)[nH]c1=O 150652905 RVVDXQKCGASQPS-BQOYKFDPSA-N 688.715 3.872 0 50 KHAA biogenic COCCN1CC(=O)N[C@H]2CN(Cc3ccc4cc[nH]c4n3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952855989 ZQWXXMBQOPQLMV-IZEXYCQBSA-N 613.715 3.671 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)C3(N4CCCC4)CCCC3)CC[C@H]1OCc1cccc(c1)O2 952863312 HWHIQUCLDAOUQB-XZWHSSHBSA-N 604.748 3.974 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3c(C)[nH]c4c3C(=O)CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952863909 UDJOHUSMIYISMW-YTMVLYRLSA-N 598.700 3.955 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)c2ccc(-n3ccnc3)cc2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356136884 AEBYNQQHFBISCI-DEOSSOPVSA-N 618.698 3.663 0 50 KHAA CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1 59775815 SFZDUPMYOORQNN-UHFFFAOYSA-N 529.640 3.668 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(OC)c3c(c2)OCCO3)C[C@@H]1C 888089591 PTNIEIVGIACRRZ-KSTJUMFLSA-N 652.056 3.618 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1O 888090442 ZDSNGEFQUMXJTI-NNFLNWRISA-N 610.019 3.553 0 50 KHAA Cc1cc(C(=O)N2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)on1 1772816835 DBKXDYOAKDSLNQ-CPJSRVTESA-N 635.772 3.699 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CCc1cnccn1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857696833 FCQFKVOICCLKKD-GVYVVWIYSA-N 779.895 3.510 0 50 KHAA NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)c2cccc(NC(=O)c3cc(O)nc4ccccc34)c2)c1 2325878195 HQAPACMEMDCBBD-VWLOTQADSA-N 509.566 3.895 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 1117773 DVNDRIJGOAZNDD-UHFFFAOYSA-N 542.001 3.794 0 50 KHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CCc3scnc3C)CC2=O)cc1 14749219 DDYPEKXLJXCXOG-QHCPKHFHSA-N 511.619 3.988 0 50 KHAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1c[nH]c2ccccc12 14749716 FCAKQDOAAAAPRK-UHFFFAOYSA-N 516.602 3.928 0 50 KHAA Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1 16052811 FPYJSJDOHRDAMT-KQWNVCNZSA-N 568.099 3.990 0 50 KHAA in-vitro CC1=C(CCN2CCCCN(C)C(=O)[C@H](C)NC(=O)COc3cc(O)cc(c3)C(=O)NCCC2)C(C)(C)CCC1 952861764 ALVNFNWPNDBODM-QHCPKHFHSA-N 556.748 3.867 0 50 KHAA O=C(CN1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1)Nc1ccc(Br)cc1 1875351818 KIPBZNLQPFKDOM-UHFFFAOYSA-N 571.785 3.823 0 50 KHAA O=C(N=c1ccn(CCCn2ccnc2)[nH]1)N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1 1875352032 QWFCMXBYMXHLFG-LJQANCHMSA-N 525.411 3.697 0 50 KHAA C[C@H](C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2nc1O 1875353277 YXWFKUGTTWINPZ-SFHVURJKSA-N 511.600 3.791 0 50 KHAA Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(C(=O)Cc3ccc(Cl)cc3)C[C@@H]1NC2=O 2356160418 QYMLYUKTBFRFGS-UIOOFZCWSA-N 548.039 3.678 0 50 KHAA CCOc1ccc(Cn2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC 719987 WKOCLBCCHQDAEJ-UHFFFAOYSA-N 565.696 3.935 0 50 KHAA Cc1cccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 2876035 WYYWEKCOCQYXIT-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA COc1ccc(CN2C[C@@H](C(=O)NC[C@H]3CCCO3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 14731259 ZJMGBKBGKNDMMQ-BFLUCZKCSA-N 521.658 3.565 0 50 KHAA COc1ccc(CCNC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1OC 17357198 OWJKUFIJSXFEEG-UHFFFAOYSA-N 533.532 3.596 0 50 KHAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)Cc3ccsc3)cc12 19940160 DLEMMEFLLWQMEW-UHFFFAOYSA-N 510.660 3.963 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccccc1OC 100185865 HGTIQWVEUSAMIN-XXMKCSCWSA-N 544.585 3.765 0 50 KHAA Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(OC(=O)c4ccnn4C)cc3)[C@H]2C1=O 230032429 MEHWUOBAAVYLLW-TWJOJJKGSA-N 508.534 3.999 0 50 KHAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCNC(=O)c1ccc(Cl)cc1 334158089 NTDZURIHMNAEKA-UHFFFAOYSA-N 505.987 3.865 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)c3csc(N)n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952863488 WSDOGYRHPDXDLP-AHWVRZQESA-N 593.706 3.697 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)CCNC(=O)COc2cc(ccc2OC)C1 1775981707 DAXKPLXKJWYPGN-UMSFTDKQSA-N 636.721 3.755 0 50 KHAA Cc1ocnc1C(=O)N1CCCOc2cccc3c2OC[C@@]2(CNC(=O)C1)CN(C/C=C/c1ccccc1)C[C@@H]32 1875242579 VINVNAUZUCOQOF-RTDZZWNSSA-N 542.636 3.516 0 50 KHAA CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1[C@@H](C)Oc1ccc(F)cc1F 20214745 UFDZGTMNDPUKNN-GFCCVEGCSA-N 510.592 3.914 0 50 KHAA Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)C[C@]3(O)C(=O)Nc4cc(Br)ccc43)c2)cc1 225780671 KKIVTWIJVOCNHU-HSZRJFAPSA-N 515.385 3.971 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)Cc3cccnc3)C[C@H]1NC(=O)CC2 1616118742 WCFVTFDCOBIDOL-RPBOFIJWSA-N 501.583 3.674 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2cccc3c2CCC3=O)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857713148 FWYGIYMPTPOCQH-HKBQPEDESA-N 620.710 3.852 0 50 KHAA Cc1cc(C(=O)N2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)c2c(C)nn(C)c2n1 1875241442 RXXPZRKYRKUSHQ-XZOQPEGZSA-N 511.582 3.754 0 50 KHAA COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1ccccc1I 1112216 PCWVMSKSKXXQHR-UHFFFAOYSA-N 500.358 3.727 0 50 KHAA COC(=O)c1cc(NC(=O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(C(=O)OC)c1 9972200 MOBIBHLLJUUSRS-UHFFFAOYSA-N 516.594 3.846 0 50 KHAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCCOC)S(=O)(=O)c2ccc(C)cc2)cc1 13896601 SHCPMYQOLPRDLB-UHFFFAOYSA-N 509.628 3.768 0 50 KHAA COC(=O)COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)ccc1OC 217890738 PDOAFNLPYNXTQM-MRXNPFEDSA-N 548.500 3.881 0 50 KHAA biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c3c(c2)OCCO3)C[C@@H]1C 888089589 PTNIEIVGIACRRZ-DYTMBIQKSA-N 652.056 3.618 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc(-c3ccc(C)o3)[nH]n1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775984556 YVTPQFIREPMOBS-NDEPHWFRSA-N 604.664 3.632 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@H](OCc4ccccn4)C3)cc(c1)-n1ccnc1-2 1857725275 ZKPQKSMFTJXLFF-SANMLTNESA-N 553.619 3.773 0 50 KHAA COCC[C@]1(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1875240497 VLEYGLAPGQFRNT-MGBGTMOVSA-N 625.166 3.867 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2F)cc1 1875361524 UHAHYKXNSRJAQD-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA C[C@H]1CN(C(=O)Cn2c(=O)/c(=C\c3ccnn3-c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1 2325832899 TYTJZXDASPELCP-UTZOLVGPSA-N 602.732 3.660 0 50 KHAA CCC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@H]2[C@@H](C)[C@@H](CC[C@@H](C[C@H](C)O)C=CC=CC[C@@H](C)[C@H]1O)O[C@]1(CC[C@H](C)[C@H]([C@H](C)[C@H](O)CC)O1)[C@@H]2C 2332925112 CHACKNDEKDIBQZ-KRJPYTCJSA-N 885.186 3.693 0 50 KHAA CS(=O)(=O)CC[C@H](C(=O)Nc1cccc2ncccc12)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1115780 PVRFFNALKHFAPR-LJQANCHMSA-N 506.367 3.580 0 50 KHAA COc1ccc(Cn2nnc3c(O)nc([C@@H]4CCCN(C(=O)c5ccccc5Cl)C4)nc32)cc1OC 8611582 WTLQYVNZNOFSGL-MRXNPFEDSA-N 508.966 3.666 0 50 KHAA Cc1cc(Cl)ccc1OCC(=O)NCCOC(=O)Nc1sc(NS(=O)(=O)c2ccccc2)nc1C 59616685 NFHGTJYDYKKKFE-UHFFFAOYSA-N 539.035 3.958 0 50 KHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cn(-c2ccccc2)nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 100742717 YXLLQHXMBSUDHI-UHFFFAOYSA-N 620.728 3.921 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@H]1COc3ccccc3O1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857703393 KIZVGOIVRBJNIP-SSEXGKCCSA-N 555.631 3.877 0 50 KHAA CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 2984693 HGQSIXPXOQQRLI-UHFFFAOYSA-N 500.436 3.932 0 50 KHAA CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[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 85537024 OGWKCGZFUXNPDA-CFWMRBGOSA-N 824.972 3.518 0 50 KHAA biogenic,investigational COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H](Cn3cccn3)c3ccccc3)cc(c1)-n1ccnc1-2 1857724078 LAVGWJHGVYZXBF-SANMLTNESA-N 548.603 3.924 0 50 KHAA CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC(c2cnn(C)c2)CC1 2325820459 XROVABSMCXQYBH-IBGZPJMESA-N 505.493 3.533 0 50 KHAA O=C(NC[C@]1(CO)C[C@H]1c1ccc(F)cc1)C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 2325873580 MCFCCZJHCDUHOB-DFBJGRDBSA-N 518.372 3.563 0 50 KHAA O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)N1CCN(c2ccccc2)CC1 20455120 QBEHMHLYRSTYIR-LBNVMWSVSA-N 511.110 3.992 0 50 KHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CC1 252535922 HEZOOPPGOJHITB-GUDGPEQWSA-N 537.657 3.968 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccnc2)Cc2ccc(OC)c(OC[C@H]3CCOC3)c2)c1 299755483 DLQJORKUKRIQGV-QFIPXVFZSA-N 528.627 3.914 0 50 KHAA COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C 514287161 DUCNNEYLFOQFSW-PMERELPUSA-N 558.614 3.675 0 50 KHAA in-vitro COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1c3c(nn1C)CCCC3)CCCCNC2=O 1857702717 ASDKKKWIEARZLE-JGCGQSQUSA-N 674.799 3.531 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)CCc4nc(-c5ccncc5)no4)C3)CN1C(=O)CC2 2356137380 LLMMUATUDMYWMZ-VCTRFXNDSA-N 644.773 3.622 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2cn(C)c3ncccc23)CC1=O 2356138344 JUXIIXQESMSTDY-XIFFEERXSA-N 572.754 3.508 0 50 KHAA CN(c1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1)S(C)(=O)=O 1145452 HETQXLDMNNNTAC-UHFFFAOYSA-N 522.048 3.954 0 50 KHAA CCOCCCNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1 12204461 UVQNXOZAAOVPFV-RPLLCQBOSA-N 511.686 3.556 0 50 KHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc(Br)c1)n2C[C@@H](O)COc1ccc(Cl)cc1 17779826 SJFOAFSQCPUYNG-MRXNPFEDSA-N 551.850 3.571 0 50 KHAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)N2CCC(N3CCN(CC)CC3)CC2)C1 23360669 GVFAEQQUZHXDPJ-JOCHJYFZSA-N 539.746 3.832 0 50 KHAA COC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253413396 UROXWPVRVYZKDE-HVCNVCAESA-N 661.843 3.808 0 50 KHAA biogenic COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(-c4cc[nH]n4)o3)C[C@@H]1OCc1cccc(c1)O2 952863207 HCAAHWZKHCWTNA-IZEXYCQBSA-N 630.702 3.690 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3c(CC)noc3C)CC[C@@H]1OCc1cccc(c1)O2 1616091851 AQMSBIQEXFCQFH-SXOMAYOGSA-N 576.650 3.738 0 50 KHAA CSCCNC(=O)[C@@H](C1CCN(CC2CC2)CC1)N(C[C@H](C)NC(=O)OC(C)(C)C)C(=O)CSC(F)(F)F 2325838897 CDZJJTSUKNNUNQ-LAUBAEHRSA-N 584.771 3.951 0 50 KHAA COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1C 1119860 CRLYNRSRVGQWCR-UHFFFAOYSA-N 512.584 3.941 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(Cl)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253390379 GVUYKDYEPJVYJM-ZPPBZJAPSA-N 651.115 3.962 0 50 KHAA CCCc1nc(C(=O)N2CC[C@@H]3NC(=O)NCCNC(=O)c4cc(OCCOC)cc(c4)Oc4cccc(c4)CO[C@H]3C2)cs1 952857751 WZROQLNBUDNTFO-XCZPVHLTSA-N 637.759 3.756 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(SCCO)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615701152 UXHBZJDENLRSTM-IHLOFXLRSA-N 603.741 3.884 0 50 KHAA Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 1875254491 SGCNIOOKMFMWIU-DNQXCXABSA-N 520.674 3.868 0 50 KHAA Cc1c(NC(=O)c2cccc(NC(=O)N[C@H](c3ccccc3)c3nc[nH]n3)c2)c(=O)n(-c2ccccc2)n1C 2325849868 CKNUTQAKDYUNQP-XMMPIXPASA-N 522.569 3.766 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1cnn(Cc3ccccc3)c1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356135126 QKLWKRQCFDUDDF-UIFDUCBYSA-N 660.801 3.899 0 50 KHAA CCCn1cc(C(=O)N2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)c(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)n1 150388471 SNEWCYIRCRSSKT-UHFFFAOYSA-N 675.252 3.750 0 50 KHAA CC(C)C[C@@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 248192822 MQORFJWRNILJKM-MEBQFQJSSA-N 548.643 3.642 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 888089781 HWNYWJMPCZWKQB-COQSSRMXSA-N 640.045 3.561 0 50 KHAA Cc1cc(C(=O)N2[C@H]3CC[C@@H]2CNC(=O)c2cc(F)ccc2OCCNC(=O)C3)c2cc(Cl)ccc2n1 1857709939 ZEDAETDSAHYTHF-RBUKOAKNSA-N 524.980 3.638 0 50 KHAA O=C(O)c1cc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3O)CC2)c(Br)s1 1875329769 INDBJTOYTQALKF-UHFFFAOYSA-N 523.814 3.607 0 50 KHAA Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 1875351849 LGSAEZQBNGCCHE-SFHVURJKSA-N 549.605 3.666 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c([C@H]3CCN(Cc4ccccc4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386961 GWDGVOKXSNKPEM-MHZLTWQESA-N 570.719 3.944 0 50 KHAA Clc1cnc(Oc2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c(Cl)c1 1425743 FSGIADZTYOHVOI-UHFFFAOYSA-N 505.362 3.831 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccccc1OC 6225800 MGRPDMRUNPXMIN-CYEGBWLXSA-N 519.406 3.819 0 50 KHAA CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 35328520 NXWASIVXQMMPLM-ZXMXYHOLSA-N 525.090 3.580 0 50 KHAA investigational CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1OC(C)=O 101129276 ZFXGZJOLDMCEOE-ZTJHJZSNSA-N 622.696 3.692 0 50 KHAA CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]2C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]4C(=O)NC2CCCCC2)c1 253483339 YAXUZSCFKGIITL-KFZFIXMWSA-N 589.714 3.787 0 50 KHAA CCOC(=O)N1CCC(N2C[C@@H]3NC(=O)CN(C4CC4)Cc4cccc(c4)Oc4cccc(c4)CO[C@H]3C2)CC1 952863300 HVTVVQYWSMVCSE-VMPREFPWSA-N 548.684 3.763 0 50 KHAA CCN1CCN(C(=O)C(C)(C)C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725034 SSGQAPABVGQPBT-OAQYLSRUSA-N 569.747 3.694 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cccnc1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857725621 GEIRHHDTWZYQMV-UHFFFAOYSA-N 525.609 3.810 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1cc(C)nc3onc(C)c13)CCNC2=O 1857726471 SPQOSDCXXFZAJT-SSEXGKCCSA-N 666.739 3.885 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cc1c[nH]c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)c3cc(C)ncc3OC)C[C@H]21 1940194882 ZGCHIGXMQLCUAC-IZLXSDGUSA-N 625.726 3.714 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(Cl)cn1)CCCCN(C(=O)CN1CCN(C)C1=O)CCn1ccnc1-2 2356134756 ASOANOQNRFSHDN-UHFFFAOYSA-N 624.142 3.508 0 50 KHAA COc1cccc(-c2cc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@@]4(CCCc5ccccc54)C(=O)NCC3)n[nH]2)c1 2356135575 KSHAKYCVCIIIMY-PGUFJCEWSA-N 628.774 3.660 0 50 KHAA COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)N(C)c4ccc(Cl)cc4)c(=O)c23)CC1 8591338 LPYUZXKEOHVUGA-UHFFFAOYSA-N 602.138 3.602 0 50 KHAA CCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C(=O)OC)CC[C@@H](C)C4)c(=O)c2c1C 8717612 APHJKIYQYCJFRP-LLVKDONJSA-N 503.602 3.555 0 50 KHAA COc1ccc2cc([C@@H]3C4=C(O)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)[C@@H](C)CC4=Nc4c3c(=O)n(C)c(=O)n4C)c(=O)n(C)c2c1 888089658 VNORDVIDXNEKET-OMIXEDLUSA-N 675.094 3.699 0 50 KHAA COc1ccc(CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cc(ccc4OC)[C@@H]3C2)cc1Cn1cncn1 1940197090 RFLSTOSMLASCDH-LOSJGSFVSA-N 555.635 3.872 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 2858145 KAKZOWLBZQOMSS-UHFFFAOYSA-N 522.526 3.833 0 50 KHAA O=C(NCCCN1CCOCC1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc3ccccc3c2)C1 103978753 NTABIFJFULKRAX-RRPNLBNLSA-N 532.660 3.894 0 50 KHAA O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc2cc(Br)cc3c2n(c1=O)CCC3 170622758 IVQYVLKKDDDCOO-UHFFFAOYSA-N 502.390 3.502 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)CN(C)C1CCCC1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704327257 QOOXEBWIWIFZHO-OIFRRMEBSA-N 719.957 3.818 0 50 KHAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NC3(c4cc(F)cc(Br)c4)CC3)c(Br)cc21 2325877301 ODJFBGARFHAAKZ-UHFFFAOYSA-N 533.217 3.509 0 50 KHAA CCc1c(C)cc(C(=O)N2CCCCN(C(=O)[C@@H]3CCc4ncnn4C3)CCCOc3cccc(c3)-c3nccn3CC2)c(=O)n1C 2356134320 JCBVZWASSNSXJX-HHHXNRCGSA-N 640.789 3.507 0 50 KHAA CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1 9561443 OAUWZJSPRLRBFR-UHFFFAOYSA-N 515.408 3.671 0 50 KHAA Cc1ccc2cc(CN3CCCNC(=O)CC[C@H](c4ccccc4)CCNC(=O)C3)c(N3CCOCC3)nc2c1 1875239943 APCKNBZLNIKLJH-SANMLTNESA-N 543.712 3.772 0 50 KHAA CCN(C(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)[C@H]1CCS(=O)(=O)C1 1875252637 RAUZLYHLBGZYQB-IBGZPJMESA-N 545.752 3.707 0 50 KHAA CN1CC=C(CNS(=O)(=O)c2c(Cl)ccc3c(N4CCC(c5ncccn5)CC4)ccnc23)CC1 1875350337 IWXCKZOFDPPOPD-UHFFFAOYSA-N 513.067 3.602 0 50 KHAA C[C@H]1CN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)C[C@@H](C)N1Cc1cn(-c2cc(Cl)c(Cl)cc2Cl)nn1 2325843328 BOHGUEJTFPBFEL-KDURUIRLSA-N 616.937 3.721 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)cc(c1)-n1ccnc1-2 1857725862 QAOBKSSRHGPVQG-IBGZPJMESA-N 549.591 3.628 0 50 KHAA CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801058 LLIDXSLTGXJBBQ-GLOKNNJPSA-N 647.427 3.684 0 50 KHAA COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1141460 PMIGEGPHBJOGMS-UHFFFAOYSA-N 552.074 3.887 0 50 KHAA Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nn1c(C)nc2sc3c(c2c1=O)CCC3 2778299 DFVGTLRKLPROPE-UHFFFAOYSA-N 504.332 3.702 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2913194 MICQXLBTZNVAMU-AFHVAHMMSA-N 543.439 3.578 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6488125 JMCTXJWWDPRIQT-YOKWNPFVSA-N 573.465 3.587 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(Cl)cc2)cc1 9600871 XCRVPLSSJJMOFB-UHFFFAOYSA-N 500.020 3.893 0 50 KHAA Cc1cnc(CN2CCCNC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)[nH]1 1775977832 MRHFAMJEHDSNHT-LVXARBLLSA-N 620.805 3.794 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(C(=O)c1cc3c(nc1OC)CCC3)CCNC(=O)CC2 1875242736 ZGSXCOJUUZMJRR-MUUNZHRXSA-N 628.726 3.798 0 50 KHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1075820 FRVFQVAEJFOTPA-UHFFFAOYSA-N 518.975 3.978 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)cc1 2135755 LUNGCXFOAVQVNC-UHFFFAOYSA-N 510.391 3.978 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2672055 XNGIPRYAMFZHLZ-PIJNJCDPSA-N 586.069 3.987 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(C)cc1 2916802 VXUPSYWTBAHXIP-JUTHHCEFSA-N 557.466 3.886 0 50 KHAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1nnc(-c2ccccc2)s1 9235894 QJUWYPRTGUQRNZ-UHFFFAOYSA-N 506.617 3.701 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2cc(OC)c(OC)cc2C(=O)OC)c(C(=O)OC)c1C 16361069 BCZXKVKNTKESOM-UHFFFAOYSA-N 523.633 3.938 0 50 KHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CC1 20478774 GKNGWLPVOJBXRC-UHFFFAOYSA-N 504.244 3.995 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1 59603157 AZACRMJEINKUFU-UHFFFAOYSA-N 592.070 3.576 0 50 KHAA O=C(O)CN(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CN1C=N[C@@H]2C(=O)N=C(NC(=O)OC(c3ccccc3)c3ccccc3)N=C21 210129679 OGQVQMPVFVXDIX-UMSFTDKQSA-N 741.761 3.961 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1c[nH]cn1 253402549 GMEKHCMJNQXXHP-MQUZVZANSA-N 591.709 3.772 0 50 KHAA biogenic COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2c(O)n3ccccc3nc2=O)cc1 1776111614 HILMPGUOAOOSGD-QFIPXVFZSA-N 500.530 3.910 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H](Cn3ccnc3)c3ccccc3)cc(c1)-n1ccnc1-2 1857725882 QXKORTVMKXQTOZ-SANMLTNESA-N 548.603 3.924 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(Cc1cccnc1)CCNC(=O)CC2 1857726390 OOMJWNBMHJITRW-SANMLTNESA-N 544.652 3.660 0 50 KHAA CCc1nccn1CCC(=O)N1C[C@@H]2c3cccc(c3)OCCCCN(C(=O)c3ccc4ncsc4c3)CC(=O)N[C@H]2C1 2100533190 FBJVLRSKFXZNAJ-VPUSJEBWSA-N 600.745 3.871 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 252428471 GMTDULDKXZXKGK-VEZWCMMZSA-N 605.485 3.636 0 50 KHAA COc1ccc2cc1OCCCCN(Cc1ccc(-c3cc[nH]n3)o1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704322510 LPTQQTSEQAUSDX-IEZKXTBUSA-N 519.646 3.995 0 50 KHAA COc1ccc(CN2CCCNC(=O)Cn3nc(C)nc3[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)CCC2)cc1Cl 1772713915 WKMRMMDRJNZJJA-JOMNFKBKSA-N 638.213 3.592 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1 1149114 PEPNXIBHOVDSTC-UHFFFAOYSA-N 524.020 3.554 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cnccn4)n3-c3ccccc3)cc2)nc(C)n1 2865804 YWKIXQXBYHLTKH-UHFFFAOYSA-N 573.664 3.663 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 100839598 QWUGQXRTWAYUQQ-LXYLXTGBSA-N 564.660 3.767 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cnc(C)cn3)CCCNC2=O)N(C(=O)Cc2ccccc2C(F)(F)F)C1 1704318594 OKJNYFIMNNKDOG-LSYYVWMOSA-N 696.727 3.576 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3cnc(-c4ccccc4C)s3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704331836 NMSFAIYUVZAYPW-FIPFOOKPSA-N 591.778 3.804 0 50 KHAA Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)c3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3C)CC2)c(C)c1 2325846565 JVMHAAAUBNZCEH-SANMLTNESA-N 645.782 3.962 0 50 KHAA CCOC(=O)N1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 16448685 PFSNALFKESDCGN-UHFFFAOYSA-N 514.431 3.798 0 50 KHAA O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)NCCNc1cccc2c(S(=O)(=O)O)cccc12 71788165 ZHXKVZRMHMFRBQ-MHZLTWQESA-N 603.653 3.997 0 50 KHAA 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)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 95098996 KEOITPILCOILGM-LLJOFIFVSA-N 750.967 3.521 0 50 KHAA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 101128653 OBVWUNQLPNNLBL-YOKWNPFVSA-N 544.988 3.525 0 50 KHAA CNC(=O)Cc1csc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1 263586362 SXOUNKBZOGWCQH-UPVQGACJSA-N 669.826 3.780 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc[nH]n3)c(=O)cc1[C@H](NC(C)=O)CC2 888088692 MJVYXEJQOFJOON-OAQYLSRUSA-N 564.643 3.592 0 50 KHAA CCn1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@@H]3C2)cc1=O 1615710318 KYPILIRIORNMOJ-RPBOFIJWSA-N 531.609 3.531 0 50 KHAA Cc1c(C)[n+]([O-])c([C@@H](c2cc3ccccc3nc2O)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587090 BYYXEGSWCCVIKY-QFIPXVFZSA-N 501.539 3.625 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc3[nH]ccc3c1)CCNC(=O)[C@H]1CN(Cc3ccc4c(c3)OCCO4)C[C@H]21 1875242045 KPTVQYZFWKQQFW-SXOMAYOGSA-N 596.684 3.814 0 50 KHAA O=C(N[C@H]1C[C@@H](C(=O)N2CCN(CCCc3nc(-c4cccs4)no3)CC2)C1)c1cncc(-n2cc(Cn3cnc(-c4ccccc4)c3)nn2)c1 2325830302 FIMWBJULYNZKIK-DBAYTGFXSA-N 703.833 3.971 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccc5c(c4)OCO5)C3)CN1C(=O)CC2 2356139940 NCBUZFFULHQEJC-DFCKQENNSA-N 591.705 3.587 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497350 HLBDEIQKPVIENA-DGKNVCCWSA-N 602.976 3.575 0 50 KHAA Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@@H]5O4 254136739 APSUXPSYBJVPPS-LAMGTRHMSA-N 661.799 3.824 0 50 KHAA in-vitro COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccsc2)C[C@@H]1C 888088940 YGTNUCVZMRZMBO-HTQWOMLDSA-N 570.023 3.900 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc3c(c2)OCCO3)C[C@H]1C 888089447 DDPLWJVODFTWIK-DGPUCJDLSA-N 622.030 3.610 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cc(CC(C)C)nn3C)C[C@@H]1NC(=O)CN(C)C2=O 952870163 SSQPLUXLTBEVEO-XTEPFMGCSA-N 573.694 3.721 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccc(CN4CCS(=O)(=O)CC4)cc3)C[C@H]1NC(=O)CC2 1616118758 WLVYLLSWXKORAV-IHLOFXLRSA-N 633.767 3.580 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc(N4CCCC4=O)cc3)CC(=O)N1CC2 1704318006 MHHLJGFBCIMONN-XIFFEERXSA-N 599.684 3.856 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)Cc1csc(C)n1)CCCNC2=O 1704323307 FYEDVZBNNRAXIK-UHFFFAOYSA-N 554.644 3.993 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)CCCNC2=O 1704324251 ZTTVOLIIDKNAMO-QFIPXVFZSA-N 594.684 3.776 0 50 KHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)S(C)(=O)=O)cc1C 2886551 MTKFKCITVZRSJF-FQEVSTJZSA-N 507.678 3.661 0 50 KHAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@@H]2CCCO2)c(OC)c1 11999071 JIOBYLUQXVPEPE-DEOSSOPVSA-N 521.614 3.919 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838247 UITRVVIOQUMVBK-IOKRJLGCSA-N 547.416 3.649 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 409413866 FPOAATVGDKGTEJ-WNCULLNHSA-N 657.724 3.858 0 50 KHAA CC(=O)OCOC(=O)CCc1cc2c(cc1OC(C)=O)Oc1cc(OC(C)=O)c(CCC(=O)OCOC(C)=O)cc1C21OC(=O)c2ccc(C(=O)OCOC(C)=O)cc21 725448702 ZLARZQQALFWPJQ-UHFFFAOYSA-N 820.709 3.775 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@H](CN1C(=O)CC2)CN(S(=O)(=O)c1c(F)cccc1F)C3 2356140104 UOEXUFCUHKSIHZ-SYVJQLTCSA-N 619.731 3.685 0 50 KHAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3csc(C)n3)c(N3CCC[C@@H](O)C3)nc2c1 12331695 XKBBLUHDRFHLHP-HSZRJFAPSA-N 521.687 3.924 0 50 KHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3nc(-c4ccc(N5C(=O)[C@H]6[C@H]7C=C[C@@H](C7)[C@H]6C5=O)cc4)[nH]c3c1)[C@H]1C=C[C@H]2C1 100503636 QLGFXYQFIJFZCC-AFGCRIQVSA-N 516.557 3.853 0 50 KHAA O=C(NCCCCNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O 100698641 JAQGDCMPYKVIFT-JSOSNVBQSA-N 628.685 3.944 0 50 KHAA CC[C@H](C)[C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C 299754567 RJACXSRFJLSJEZ-SBJDHNNJSA-N 717.993 3.530 0 50 KHAA N=c1nncc(-c2cccc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)c2)[nH]1 1875353479 UQVQDTAIWLVQSS-NRFANRHFSA-N 502.918 3.732 0 50 KHAA CN1CCc2c(CNC(=O)Cc3c(-c4ccccc4)oc4cc5c(cc34)OCO5)c3c(c(O)c2C1=O)OCO3 2049252074 LEKFMWXOTAAYED-UHFFFAOYSA-N 528.517 3.750 0 50 KHAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCCn1c(=O)c(=O)[nH]c2cc(Cl)ccc21 2049513396 OSNDEVYYXRMQES-UHFFFAOYSA-N 517.925 3.844 0 50 KHAA CCc1ccc(S(=O)(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2C)C(=O)NC)c2ccc(Cl)cc2)s1 2325865426 BTGANUGFDCYPLS-GMAHTHKFSA-N 534.103 3.765 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N2CCCCN(C(=O)[C@H]3CCCO3)CCn3ccnc3-c3ccc(OC)c(c3)OCCC2)c1 2356136918 BCNHHJDBDDYCTD-MUUNZHRXSA-N 642.775 3.837 0 50 KHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)CN(Cc3ccc4ccccc4c3)C2)cn1 14539541 HITBJAMLZMVRRO-LBNVMWSVSA-N 502.659 3.509 0 50 KHAA CN(C[C@@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)NCC1(N2CCOCC2)CCCCCC1 15007457 VJDCGKHNARFNSI-JOCHJYFZSA-N 528.719 3.817 0 50 KHAA O=C(CSCCC(=O)ON1C(=O)CCC1=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 101165992 CBYGNGZRFGVXDG-UHFFFAOYSA-N 590.566 3.638 0 50 KHAA CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccc(-c3ccc(OC)cc3)o2)C1 102391596 WIRHDLOCEZDWGL-AREMUKBSSA-N 563.651 3.702 0 50 KHAA CCOc1ccccc1N1C(=O)[C@@H]2C3C=C(C)C(C)([C@@H]2C1=O)[C@@H]1C(=O)N(c2ccccc2OCC)C(=O)[C@H]31 250508423 GZPLGBMBZBCHRF-VQCPIHEOSA-N 514.578 3.991 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c3c(c2OC)OCO3)c1O 253496486 GNTDPIZZCNCAPK-KRWDZBQOSA-N 598.605 3.661 0 50 KHAA COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586829 YJLOZTDSTGLBIQ-QFIPXVFZSA-N 539.581 3.633 0 50 KHAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCn2c(C)nc3cc(OC)c(OC)cc3c2=O)cc1 824692109 LEIBEZQWKFOLGQ-UHFFFAOYSA-N 559.575 3.764 0 50 KHAA biogenic COc1ccc(C(=O)[C@@H](NC2CCN(Cc3ccc(OC)c(OC)c3)CC2)c2oc(C)cc(=O)c2O)cc1 1772492859 CQQKAZYJEXYJJE-AREMUKBSSA-N 522.598 3.858 0 50 KHAA CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 1875255233 HMMTYVLCBUPFGM-UHFFFAOYSA-N 582.770 3.560 0 50 KHAA COC(=O)[C@@]1(Cc2cccc(Br)c2)CCN(C(=O)c2cccc(Cn3cc(-c4cccc5c4C(=O)NC5=O)nn3)c2)C1 2325899584 MAABVLJOGCHEBW-WJOKGBTCSA-N 628.483 3.888 0 50 KHAA COc1ccc(C[C@H](C)N2CCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)CC2)cc1 11909969 IMGATRCVUXCDBN-NRFANRHFSA-N 501.631 3.558 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100839404 WNMUNOIOUMYSCH-ABBNRAPFSA-N 526.614 3.996 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)c3cc4c(O)nc(=O)n(CCc5ccccc5)c4nc3C[C@H]1C)C2=O 824567443 SEGPPERAUAQCNA-ONSXPEOJSA-N 561.978 3.799 0 50 KHAA biogenic CCN1CC(=O)N[C@H]2CN(C(=O)CSc3n[nH]c(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862446 NUGXIRFGMNOBQR-SVBPBHIXSA-N 622.748 3.563 0 50 KHAA Nc1ncnc2c1ncn2Cc1cn(Cc2nn3c(c2C(=O)N(Cc2ccccc2)C2CCN(Cc4ccccc4)CC2)CCC3)nn1 2325835886 XFLWRWOREKMOTR-UHFFFAOYSA-N 642.772 3.546 0 50 KHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 1148274 CQNXHSFMFFAGGA-UHFFFAOYSA-N 547.655 3.526 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2920657 QPLDIJFBSHZYLQ-VLOXRPPESA-N 543.439 3.578 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6487590 LLYQBXMGOXMOGC-HTCWZNLXSA-N 574.655 3.986 0 50 KHAA CCOC(=O)C1=C(CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)NC(=O)N[C@@H]1c1ccco1 138445911 OSNKFMCEDLROBB-XMMPIXPASA-N 570.631 3.957 0 50 KHAA CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 252694818 QMOCMIMHTHCRRA-BELIEFIBSA-N 537.657 3.987 0 50 KHAA biogenic 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 941250563 RCINICONZNJXQF-QGULBAKASA-N 853.918 3.736 0 50 KHAA Cc1c(C(=O)N[C@H]2CCC[C@H]2NC(=O)[C@](C)(O)C(F)(F)F)sc(Br)c1Br 2325877383 QAEAXENPPSCUTK-GIHMMQTOSA-N 522.181 3.662 0 50 KHAA CCOc1ccc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)cc1 2799177 SMCUQUKSMDGNFQ-XXBNENTESA-N 588.689 3.562 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2855867 VTRZRMLUNMSXPX-UHFFFAOYSA-N 519.620 3.690 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(C[C@H]3COc4ccccc4O3)C(=O)CCn3ccc(C)n3)cc12 101029554 HDCBXNJULSHHCZ-DEOSSOPVSA-N 587.677 3.852 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@H]3SC2)s1 150385913 LPDOFRDFUJHKKS-HRAATJIYSA-N 616.596 3.719 0 50 KHAA CCOC(=O)c1sc(NC(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C 206232807 AMWMCBBFXVMJLC-HXUWFJFHSA-N 610.689 3.855 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)CCn3c(O)nc4ccccc43)CC(=O)N1CC2 1704322632 KODLRFKLQIVKHI-JGCGQSQUSA-N 600.672 3.561 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2c(C)nn3c(C)cc(C)nc23)CCNC(=O)COc2ccc(cc2OC)C1 1857700452 UWIUPVUOJBTNPJ-PSXMRANNSA-N 678.831 3.739 0 50 KHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1127602 XROSEOWJYYTOPQ-UHFFFAOYSA-N 504.536 3.694 0 50 KHAA Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 1198715 IXJFECLTCDQIGJ-UHFFFAOYSA-N 508.575 3.766 0 50 KHAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc3nsnc23)ccc1O[C@H]1CCOC1 11791047 OFPJOXWCRITAKU-IBGZPJMESA-N 512.613 3.654 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 13774413 UTVNFCOMKFSHRF-MGSPXPDISA-N 506.624 3.723 0 50 KHAA COc1ccc([C@H](CC(=O)Nc2ccc(O)c(NC(C)=O)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415453 JLXDHCXDIHKTNX-KRWDZBQOSA-N 512.515 3.504 0 50 KHAA biogenic CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(C)no1 888088671 LFEAOYGZZDNCNU-LADGPHEKSA-N 593.681 3.842 0 50 KHAA CCOC(=O)[C@@]1(CCOC)CNC(=O)CCCN(C(=O)c2c(-c3ccccc3)noc2C)CCCNC(=O)COc2ccc(cc2)C1 1775977820 JUUTUHNXDBODFP-PGUFJCEWSA-N 648.757 3.716 0 50 KHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@H]2C=CS(=O)(=O)C2)C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1 1848443271 CDZVENJLBQGUFZ-RPPAHSPXSA-N 642.082 3.984 0 50 KHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 1875242351 OFOIKMVJKANSRY-JOCHJYFZSA-N 504.656 3.771 0 50 KHAA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Br)cc(OC)c2oc1=O)c1ccc(OC)cc1 3623161 NWHAVCGGVLBUNU-SFHVURJKSA-N 504.333 3.997 0 50 KHAA CCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)n1 8917472 SXULTOGYXWZLJL-CQSZACIVSA-N 504.859 3.834 0 50 KHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 100817946 KPYZBESVAWHKJC-IZLXSDGUSA-N 591.661 3.984 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3nnc4ccccn34)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088407 WQXDMVGESIQPAW-DLLPINGYSA-N 628.730 3.701 0 50 KHAA C[C@H]1CCc2c(sc3nc(CCC(=O)O[C@H](C)C(=O)NC(=O)Nc4ccccc4F)nc(O)c23)C1 1875352234 YDJGMJGYOXJMLK-QWHCGFSZSA-N 500.552 3.873 0 50 KHAA C[C@@H](OC(=O)Cc1csc(N2CCCNC2=O)n1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 1875361460 SRAONQZDXVPUHC-LLVKDONJSA-N 507.544 3.577 0 50 KHAA Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 4544657 JRRARHJPRLAGNT-VWLOTQADSA-N 550.637 3.570 0 50 KHAA COc1cc(C[C@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC 16293663 BPHBVORMMUZMAZ-HHHXNRCGSA-N 507.518 3.691 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 16700871 IJIYBDSRAAZGSS-QXHVWWCLSA-N 506.624 3.986 0 50 KHAA COc1ccc(OC)c(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)c1 59586942 WNUIYXXJBVBRNI-UHFFFAOYSA-N 530.046 3.901 0 50 KHAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 244773963 PJLKIVGZOCUNIT-ROVDASJOSA-N 577.431 3.645 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc(OC)c2OC)C[C@@H]1C 888089184 NIZZQMDTDLTDNN-QSYBJQNPSA-N 624.046 3.856 0 50 KHAA O=C(c1ccc(O)cc1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952857783 UNSUWKSZKRRGHJ-BHBYDHKZSA-N 521.577 3.838 0 50 KHAA CC(C)CC(=O)N1CCNC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772700234 APXGAODDYFKTHM-VXKWHMMOSA-N 594.738 3.666 0 50 KHAA Cc1nn(C)c2sc(C(=O)N[C@@H](C)C(=O)N3C[C@H](C)N(Cc4cn([C@H](C)c5c(F)cc(F)cc5F)nn4)[C@H](C)C3)cc12 2325831916 UAOHTSPTBJKFFZ-CIRFHOKZSA-N 602.687 3.801 0 50 KHAA O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1 144518673 HDAJDNHIBCDLQF-VWLOTQADSA-N 587.688 3.691 0 50 KHAA COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 888089783 HWNYWJMPCZWKQB-SEOBPYHUSA-N 640.045 3.561 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccnc(OC)c3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865464 YKIHOIBOKXMBCN-URLMMPGGSA-N 646.741 3.619 0 50 KHAA COc1ccc2cc1OCCCCN(Cc1cccc(OCCN(C)C)c1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704318685 PURJFFWBIOTBFN-XNFLFYSQSA-N 550.744 3.952 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)Cc2c(F)cccc2Cl)CCNC(=O)COc2cc(ccc2OC)C1 1775979833 NKNVYVOUEBQOIB-XIFFEERXSA-N 646.156 3.856 0 50 KHAA O=C(O)c1ccc2c(c1)C(=O)N(c1cccc3c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cccc13)C2=O 1233560 CENZTEQOYJUSBX-UHFFFAOYSA-N 506.426 3.837 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 59617083 SRABUXOHSUNPNS-UHFFFAOYSA-N 539.698 3.935 0 50 KHAA COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 59651251 QLZDTGLBWUANSG-UHFFFAOYSA-N 546.598 3.572 0 50 KHAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NC[C@@H]1COc2ccccc2O1 102128072 RBCVDIIDPGPEJO-HHHXNRCGSA-N 551.647 3.801 0 50 KHAA COC(=O)C[C@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)ncc(C(=O)OC)c1O 253623853 QJSNFUNVJWUMBO-LJQANCHMSA-N 511.527 3.613 0 50 KHAA biogenic CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2cc3ccccc3nc2O)CCNC(=O)COc2cc(ccc2OC)C1 1857705777 VKQMRIACZLLJTQ-PGUFJCEWSA-N 632.758 3.748 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cc(-c5ccccn5)[nH]n4)C3)[C@@H]2CCCC(=O)N1 1857741651 RVQLMZRSUPUEDR-ZKWJSJOJSA-N 534.705 3.892 0 50 KHAA Cc1cc(C)n(CC(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)C2)CN(C(=O)c2cccc5cc(C)oc25)C[C@@H]43)n1 1875240026 FGUQMWJTJGGJDV-NDOVKIIASA-N 611.699 3.600 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccn3ncnc3c1)CCCCN(C[C@H]1CCOC1)CCn1ccnc1-2 2356135462 FYIQHMVGMWQQQY-XMMPIXPASA-N 573.698 3.645 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6488179 JMCTXJWWDPRIQT-NWKGEQBZSA-N 573.465 3.587 0 50 KHAA CC1(C)O[C@@H]2[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1 17376076 XVGDBKLBNXKLMP-DQFDVREHSA-N 526.589 3.963 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)c3ccc(-c4nc[nH]n4)cc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952855961 WLGZFSVIFBEQGG-URLMMPGGSA-N 594.672 3.585 0 50 KHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cc(-n3cccn3)ccc2Cl)CCCN1 1875240195 LMTDZEAMEDFELC-OAQYLSRUSA-N 508.022 3.558 0 50 KHAA COCC[C@]1(C(=O)NCc2ccccc2-n2ccnc2C)CNC(=O)CCCN(C(=O)c2ccncc2F)CCCNC(=O)COc2ccc(cc2)C1 1875241121 OJHZOFSEKBMUSW-LDLOPFEMSA-N 727.838 3.534 0 50 KHAA 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@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@H]1O 253498186 JLPDBLFIVFSOCC-IQTBERBJSA-N 576.727 3.681 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2)C[C@@H]1C 888089194 NYFNLDVKBUNNPO-SOVBROBISA-N 563.994 3.839 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)C3CCOCC3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952864199 MFRIBUAOKWTKDM-VMPREFPWSA-N 579.694 3.771 0 50 KHAA O=C(O)CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 953109478 CYVBKXKXVSETJX-UHFFFAOYSA-N 698.747 3.510 0 50 KHAA Cc1ccc2cc(CN3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)c(N3CCOCC3)nc2c1 1875239942 APCKNBZLNIKLJH-AREMUKBSSA-N 543.712 3.772 0 50 KHAA COc1ccc(CN2C[C@@H](COc3ccc4c(c3)CCC4)C[C@@H](C(=O)NCCc3c[nH]cn3)C2)cc1OC 14538751 YTXJTHAWZVENSQ-WIOPSUGQSA-N 518.658 3.792 0 50 KHAA CCCC[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOC 888088758 PYMZDSCUWAUICK-LADGPHEKSA-N 555.672 3.596 0 50 KHAA Cc1ccn(CC(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)n1 1772818510 SMELNWCHICSEFU-CUBQBAPOSA-N 660.801 3.524 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)CCNC(=O)COc2ccc(cc2OC)C1 1775983860 UHMRIFIJLAKYGO-KXQOOQHDSA-N 693.886 3.523 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@@H]3c4ccccc4O[C@@]312 20038313 WQZCEPIOPJANHK-GWRMZWRNSA-N 518.978 3.567 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 102534309 YTEUIQHVEGMODO-ZRRKCSAHSA-N 548.728 3.870 0 50 KHAA CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F 116393206 RHCVXZBZEKGRQP-GFCCVEGCSA-N 507.435 3.583 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4[nH]c(=O)c(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2 409413598 CNCYBEVDWWNXLX-WIOPSUGQSA-N 675.764 3.565 0 50 KHAA COc1ccccc1-c1ncc(CN2CCCC(=O)NCCOc3ccc(C)cc3C(=O)NCC2)s1 1857702865 RKXPYWAPBWFGLH-UHFFFAOYSA-N 508.644 3.648 0 50 KHAA O=C(C[C@H]1CCCN(c2ncccc2C(=O)N2CCN(c3ccc(F)nc3)CC2)C1)NCc1ccc(F)cc1 2325825268 KKWOHFNMSVVWLU-JOCHJYFZSA-N 534.611 3.640 0 50 KHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)n1 2340183 QCJQJEZEOSMISB-UHFFFAOYSA-N 520.434 3.784 0 50 KHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NC[C@@H]2COc3ccccc3O2)CC1 23339221 RCMLFELKJOUEGH-RUZDIDTESA-N 505.590 3.575 0 50 KHAA O=C1CN(S(=O)(=O)c2cccnc2C(F)(F)F)CCCOc2cccc(c2)CC[C@H]2CCCCN12 1857705815 WYMGOUBDKMZLMC-LJQANCHMSA-N 511.566 3.888 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(Cc1nn(C)c3cccc(Cl)c13)CCCNC2=O 2100534221 YPKCXUURMZYYIN-FQEVSTJZSA-N 554.139 3.859 0 50 KHAA COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2 1122369 JLJMAOGUWWDTIL-UHFFFAOYSA-N 500.345 3.934 0 50 KHAA O=C(N[C@H](O[C@@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F 4552019 ZJSAKBLHFWGTJI-QWWZWVQMSA-N 502.837 3.753 0 50 KHAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1cc(OC)c(O)c(OC)c1 12418372 BQFQBZRWCZWWEE-UHFFFAOYSA-N 527.614 3.908 0 50 KHAA COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22184981 XHWXHKXGDIMUAL-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1 252694546 LYMXNSRLLOTYJX-SVXFZJLFSA-N 517.667 3.661 0 50 KHAA biogenic COc1ccc(CCOc2ccc([C@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)cc2OC)cc1 253412986 SQSPPPPLGGETKD-DEOSSOPVSA-N 536.625 3.977 0 50 KHAA biogenic COc1ccc2cc1OCCN(C(=O)c1cc(C(C)C)[nH]c(=N)n1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724580 IKXJVHOWRSAPRM-UHFFFAOYSA-N 583.693 3.741 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1cnc3ccccc3n1)CCNC2=O 1875241111 OANMQRIBQFBXNF-WJOKGBTCSA-N 648.724 3.675 0 50 KHAA O=C(O)[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)[C@@H]([C@H]2CCCO2)C1 1875343810 VIZPCAXWABMFPX-DJIMGWMZSA-N 543.461 3.796 0 50 KHAA Cc1ccc(-n2[nH]c(=NC(=O)c3nc4n(c3Br)CCN(C(=O)OC(C)(C)C)C4)cc2C)cc1 1875352697 ASHWFYHOFBIAIU-UHFFFAOYSA-N 515.412 3.873 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CNC(C)=O)CCCCN(C(=O)[C@@H]1CCc3ccccc31)CCCn1ccnc1-2 1940195619 SCUJXYFGBHIZRO-MUUNZHRXSA-N 587.721 3.645 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)COc1cccc(C)c1C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533142 BRSYKDHCKZDNCY-LJAQVGFWSA-N 639.753 3.709 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)Cc3coc4cc(C)cc(C)c34)C[C@@H]1NC2=O 2356161684 FOBCLNIDMIUZRF-SVEHJYQDSA-N 583.641 3.698 0 50 KHAA CCOC(=O)/C(=C\C(=O)OC)[C@@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 102319714 YWKLYRGGENOIQH-UGFHNJCHSA-N 542.581 3.620 0 50 KHAA O=C(NCCSCc1cn(-c2nc(N3CCCCC3)nc(N3CCOCC3)n2)nn1)c1cc(-c2ccccn2)nc2ccccc12 2325830359 GWLVKFBHMAWRHF-UHFFFAOYSA-N 637.774 3.553 0 50 KHAA Cc1nc2ccc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@]4(CCCc5ccccc54)C(=O)NCC3)cc2nc1C 2356137597 QXDMHLQCOSEXNB-DHUJRADRSA-N 612.775 3.822 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)C2CCOCC2)CCCNC(=O)c2csc1n2 1857673784 YEYDMEVGCWZLMB-NVQXNPDNSA-N 638.816 3.515 0 50 KHAA Cc1nc(O)nc(C)c1CCC(=O)N1C[C@@H]2c3cccc4c3OC[C@]2(CNC(=O)CCc2cccc(c2)O4)C1 1857726036 UKUSYISUGXFWFV-HLADLETHSA-N 528.609 3.591 0 50 KHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCCNC(=O)CC[C@@H](c4ccccc4)CCNC(=O)C3)c2)n1 1875240252 OCVNOWNOCUTHFL-AREMUKBSSA-N 515.658 3.581 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4F)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2704624 LQXJTECVLGIFQZ-UYUFHXMSSA-N 583.641 3.863 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1ccccc1 2916740 HZHULAXBXMRUPL-CNSVBDKNSA-N 513.413 3.569 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@@H](C)COC)cc12 14746303 YFYVSLOEQLRWNE-KRWDZBQOSA-N 507.591 3.969 0 50 KHAA CC(C)(C)OC(=O)N(C(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C 15721683 JPAFLNQLLBSLFL-KRWDZBQOSA-N 508.572 3.843 0 50 KHAA CN(Cc1cccc(OC2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1)Cc1nnc(-c2ccccc2)o1 101977737 ZLWQIFQBAXPNMV-UHFFFAOYSA-N 561.664 3.700 0 50 KHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221574394 KDZNBNNSMQHVIF-DFIMXKNXSA-N 504.970 3.953 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(F)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496561 PAFHLIINCROBCY-SFHVURJKSA-N 528.533 3.673 0 50 KHAA CN(C)Cc1cccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)c1 1616094434 MGCRZQJDTORUDS-JSOSNVBQSA-N 584.717 3.861 0 50 KHAA CC(F)(F)c1ccc(Cn2cc(COC3CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)CC3)nn2)nc1 1875324668 IANQJROVRQNLTI-UHFFFAOYSA-N 517.577 3.766 0 50 KHAA N[S@](=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 34132533 MMXOMFSKLMJQHL-SUMNFNSASA-N 500.260 3.734 0 50 KHAA CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccccc2Cn2cc(-c3ccc4cnccc4c3)nn2)cc1 2325861555 TZBGJVXOPWKYSD-LJQANCHMSA-N 526.622 3.941 0 50 KHAA COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Br)n2C)c1 1118095 KLTWRNVJIYCAKM-ZDUSSCGKSA-N 532.420 3.586 0 50 KHAA Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)o2)c(C)c1Br 2762432 WTLNIQLIYQKGAQ-UHFFFAOYSA-N 531.392 3.747 0 50 KHAA Cc1ccc(C)c(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)c1 2799699 SCWIWWOKMCDNTF-XXBNENTESA-N 572.690 3.780 0 50 KHAA COc1cc(C(=O)NCc2cccc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC 4130992 XZSDLFXSNAEORV-UHFFFAOYSA-N 524.570 3.598 0 50 KHAA biogenic C[C@@]12C(c3ccccc3)=C(c3ccccc3)[C@@H]([C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]31)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 245329197 YEWQGSQPRAETAP-HRSNKCQWSA-N 580.681 3.808 0 50 KHAA COc1cccc(F)c1C(=O)N1CCCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)C1 1704322122 HIQMRYBAPCTUJN-SDDUWZMOSA-N 687.813 3.763 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)c3cc4c(Cl)cccc4n3C)C[C@@H]1NC2=O 1704323936 KDGBRRNNMKWVOY-FIPFOOKPSA-N 589.048 3.551 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc(OC(C)C)cc2)CCNC(=O)COc2cc(ccc2OC)C1 1775983768 AXFVPYTXTJYFKX-PGUFJCEWSA-N 637.774 3.922 0 50 KHAA O=C1NCCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)[C@@H]1c1ccc(Br)cc1 2325837379 KTHQKLIIFGIXFR-RUZDIDTESA-N 617.953 3.927 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6227192 WKQPGPQTHNIMHR-HTCWZNLXSA-N 544.629 3.977 0 50 KHAA CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(C4CC4)nc4c3c(C)nn4C(C)C)CC2)cc1 13961279 LPBOEFIBBGKMBL-UHFFFAOYSA-N 511.648 3.743 0 50 KHAA COc1ccc(CN2C[C@@H](C(=O)NC[C@@H]3CCCO3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 14731256 ZJMGBKBGKNDMMQ-GSLIJJQTSA-N 521.658 3.565 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 16699935 TYVMSLVNPXJMGO-QXHVWWCLSA-N 506.624 3.986 0 50 KHAA CCOc1ccc(-n2c(O)c([C@@H](c3ccc(OC)c(CN4CCCC4)c3)c3c(O)[nH]c(=O)n(-c4ccc(OCC)cc4)c3=O)c(O)nc2=O)cc1 150453150 QQJQAIHBZZJFHT-LJAQVGFWSA-N 697.745 3.771 0 50 KHAA COCc1cccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4OC)CCC(=O)N[C@H]3C2)n1 952861622 COOGCRHHORVFBR-IZZNHLLZSA-N 531.609 3.891 0 50 KHAA Cc1ncncc1C(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1 1772817604 GECRATYOXAUFEV-IGKIAQTJSA-N 658.785 3.731 0 50 KHAA O=S(=O)(c1cccc(F)c1)N1CCC(c2nc(-c3ccc(I)o3)no2)CC1 1857799454 DEKWWOVAMLCMAW-UHFFFAOYSA-N 503.293 3.642 0 50 KHAA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1 1126723 KFQHQEROIVWHRM-OAQYLSRUSA-N 520.007 3.731 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6487586 LLYQBXMGOXMOGC-WWFXOLRUSA-N 574.655 3.986 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 6487866 WDSKBRJAIZMOPA-YOKWNPFVSA-N 573.465 3.587 0 50 KHAA Cc1ccc(C)c(NC(=O)Cn2c(=O)n(CCCS(=O)(=O)C3CCCCC3)c(=O)c3ccccc32)c1 8593879 AJHDDLFWQNXBJE-UHFFFAOYSA-N 511.644 3.556 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccncc2)CCNC(=O)COc2ccc(cc2OC)C1 1857703192 MOFPPRKMMPHTIA-JGCGQSQUSA-N 582.742 3.526 0 50 KHAA COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccccc2NC1(C)C 4045098 LXJGCBLKKKPLSY-UHFFFAOYSA-N 549.648 3.683 0 50 KHAA CCOC(=O)[C@@H]1CCCN(c2nc(-c3cc4ccccc4s3)ccc2C(=O)N2CCN(C=O)CC2)C1 299801206 WEESSVPRRZXFDP-HXUWFJFHSA-N 506.628 3.657 0 50 KHAA Cc1nc(C(C)C)ncc1C(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3ccc(cc3)CCC(=O)N(CCCO)CC(=O)N[C@H]2C1 952867265 LHNKZUFQVBQKJJ-CONSDPRKSA-N 629.758 3.774 0 50 KHAA Cc1ncn(C)c1C(=O)N1CCCC(=O)N[C@@H](Cc2ccccc2)c2nc(c(C)o2)C(=O)N[C@@H](C(C)C)c2nc(cs2)C(=O)NCC1 1772817388 LCWUTZAPRYJETG-OZXSUGGESA-N 660.801 3.675 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NCCO)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443286 DJTLQDTWGPIRNA-PGRDOPGGSA-N 553.608 3.939 0 50 KHAA O=C(N[C@H](Cc1cc(Br)cc(Br)c1)C(=O)O)[C@@H]1COc2c(F)cc(F)cc2C1 2325877128 JXPVPVISWARQJC-MEDUHNTESA-N 519.136 3.853 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(C)nc5c4c(C)nn5C)C3)CN1C(=O)CC2 2356137490 MUBOTPFVBMDGHH-YIOBJHAYSA-N 630.790 3.757 0 50 KHAA CN(C)C(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 14981974 NXYVYWGXIKADFL-SQJMNOBHSA-N 503.613 3.982 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc34)CC2)c1)C[C@@H]1CCC(=O)N1 101370930 DYOCWWPWLNGNCL-VWLOTQADSA-N 541.696 3.659 0 50 KHAA CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1 230056074 KGEPVCXTBBKCDN-VJINCFTDSA-N 654.757 3.995 0 50 KHAA biogenic CC[C@@H]1NC(=O)CCCN(Cc2ccncc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857699506 WDXFOVQJUXGJTL-SANMLTNESA-N 591.684 3.949 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(C(=O)c1ccc(Cl)cn1)CCCC(=O)NC[C@@](CC1CC1)(C(=O)NCc1c(C)cc(C)nc1OC)C2 1875242042 KLVCVWOVDCEDDH-LHEWISCISA-N 735.282 3.957 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8441757 SUKFWAXOMXHPFT-CEMPLAKHSA-N 504.999 3.842 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cc(C)nc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616093895 RBXDADVKHDASFV-WDYNHAJCSA-N 603.720 3.663 0 50 KHAA Cc1cc(CC(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2cccc(-n4cccn4)c2)CCCN3C(=O)c2ccccc2)on1 1704340857 NTQVLQXIJCJBRE-CDZUIXILSA-N 623.758 3.625 0 50 KHAA CC(C)CCn1nc2c3c1CC[C@@H](C3)NC(=O)CCCN(C(=O)c1ccc(-c3ccccc3)n1C)CCCNC2=O 2100533467 QCWJILVCMPPPGM-DEOSSOPVSA-N 558.727 3.964 0 50 KHAA CSCCNC(=O)[C@H](C1CCN(CC2CC2)CC1)N(C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)CSC(F)(F)F 2325838898 CDZJJTSUKNNUNQ-UTKZUKDTSA-N 584.771 3.951 0 50 KHAA C[C@@H](C(=O)N1CCCCN(C(=O)/C=C/c2ccccc2)CCOc2cccc(c2)-c2nccn2CCC1)n1cnnn1 2356137417 MKVTYQGWRDNUOI-AAJFVQQISA-N 568.682 3.731 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(c3cc(C(F)(F)F)cc(C)n3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356160485 UQOPCARGRJCIKJ-ZCYQVOJMSA-N 586.567 3.501 0 50 KHAA COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)ccc1OC(C)=O 2671653 FYRVORGUEJRXKY-LNXFQTKESA-N 534.634 3.677 0 50 KHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2OC)cc1OC 2857084 GMZSFRJEBDAFEP-UHFFFAOYSA-N 549.001 3.606 0 50 KHAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ncn(CC(=O)N5CCC(C)CC5)n4)cc3n2)c1 59620556 WXWWZCBCDOWCNS-UHFFFAOYSA-N 542.522 3.526 0 50 KHAA O=C1C[C@H](N2CCN([C@@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 100058834 JUHLTSMFMMAKOI-BGYRXZFFSA-N 570.260 3.882 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 215967961 PSSMFCODGOWOEB-GZDZBTFTSA-N 733.723 3.683 0 50 KHAA Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@H]43)c3ccccc32)cc1 248000951 SHKVOZPHCCIAOL-RIGAIPTQSA-N 573.447 3.736 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252538014 MNQBYNSAIJDNJE-YADARESESA-N 613.715 3.909 0 50 KHAA Cc1cncc(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(CC4CC4)nc3[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)NC2=O)c1 1857702246 FWYOWHIXIMSTIZ-DDWFXKBOSA-N 734.902 3.803 0 50 KHAA CC(C)C[C@H]1COc2ccc(cc2)C[C@H](NC(=O)c2ccc(S(C)(=O)=O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)c2nc(CC3CC3)nn2CC(=O)N1 1857702247 FXGNKANYYQXUOS-QUNFCGIGSA-N 797.979 3.503 0 50 KHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3ccc(Br)cc23)cc1 1074197 OMIFNQMNYORJJR-UHFFFAOYSA-N 511.401 3.679 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(N[C@H](C)CC(C)(C)O)cc12 14751544 SFNJAPWKXBBFMS-QGZVFWFLSA-N 512.607 3.621 0 50 KHAA COc1ccc(CCNC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccccc2)cc1OC 100726998 QNURWTXGWCKTFK-QFIPXVFZSA-N 567.067 3.753 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc3ccccc3n(C)c2=O)C[C@H]1C 888090311 RCIMECCMTVFODW-VJFVDGHLSA-N 645.068 3.691 0 50 KHAA COc1ccc(CN2C[C@@H]3NC(=O)CN(C4CC4)Cc4cccc(c4)Oc4cccc(c4)CO[C@H]3C2)cc1Cn1cncn1 952856079 HZTNLCKLXFQMRI-WEZIJMHWSA-N 594.716 3.991 0 50 KHAA CCN1CCN(C(=O)COc2cccc(OC)c2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857726014 FHMMHQKZKATEKO-XMMPIXPASA-N 649.789 3.735 0 50 KHAA CSCC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1 1875353545 XIIWQDRCLFOQBJ-FQEVSTJZSA-N 580.530 3.700 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)N3CCSCC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 252570413 WRVNQOQBAGEAIM-WXVAWEFUSA-N 569.724 3.875 0 50 KHAA CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3OC(C)=O)[C@@H]2C)O[C@@H](C)[C@H]1OC(C)=O 255985948 LQCLVBQBTUVCEQ-QNHXFNPXSA-N 813.979 3.621 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)C3(c4ccc(S(C)(=O)=O)cc4)CCC3)C[C@@H]1NC(=O)CN(C)C2=O 952857064 WJZAFBVDNVKIQT-JDXGNMNLSA-N 631.751 3.611 0 50 KHAA CCc1ccc(CN2C[C@@H]3NC(=O)CN(C)Cc4ccc(OC)c(c4)Oc4cccc(c4)CO[C@H]3C2)o1 952857626 SCXVJRPPQFORMC-LSYYVWMOSA-N 505.615 3.974 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3scc4c3OCCO4)CC[C@H]1OCc1cccc(c1)O2 952863007 OYNFJGVESIJUOG-LOSJGSFVSA-N 607.685 3.712 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3csc(-c4ncccn4)n3)C[C@@H]21 1875241127 OPNSJBKNGTWHMG-RBUKOAKNSA-N 543.605 3.777 0 50 KHAA 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@H](OC(C)=O)C[C@@]43O)C2)O[C@H](C)[C@@H]1O 2053472084 JLPDBLFIVFSOCC-RJRYVOAXSA-N 576.727 3.681 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1ccncc1)CC(=O)N[C@H]2C(C)C 2356138262 HXZCDEYAISDZMQ-RTGAMMJTSA-N 629.743 3.636 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 2858687 WZYBHKPDUSRVRW-UHFFFAOYSA-N 515.657 3.860 0 50 KHAA COc1cc(CN(C(=O)Cn2nc(C)cc2C)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 11814788 HJFPNRSYZHKYKH-QFIPXVFZSA-N 525.675 3.592 0 50 KHAA C/C(=C\C(=O)OCCOCCOC(=O)/C=C(\C)NC1CC(C)(C)NC(C)(C)C1)NC1CC(C)(C)NC(C)(C)C1 12378706 QNAPYJGSYWHOKU-YHARCJFQSA-N 550.785 3.695 0 50 KHAA CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 958527431 PVUZOXPFMCOBKJ-YKKMPQLRSA-N 587.654 3.604 0 50 KHAA Cc1noc(C)c1CCC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cccc(c3)CCC(=O)N(C)CC(=O)N[C@@H]2C1 1615709218 SXJMEGWIPGQNDO-WDYNHAJCSA-N 574.678 3.723 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2c(C)[nH]c3ccc(F)cc23)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775982934 VKZAHSHZSLIHSM-MNAQKMTRSA-N 661.779 3.693 0 50 KHAA Cc1c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 832044 QCGGTXCROYUJCL-UHFFFAOYSA-N 511.003 3.972 0 50 KHAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)N1CCCC1 59758373 XEFPTWNKPLSXFC-UHFFFAOYSA-N 539.585 3.667 0 50 KHAA CC1(C)[C@H](C(=O)OC[C@@H](O)CN2CCN(C/C=C\c3ccccc3)CC2)CC[C@]1(C)C(=O)OC[C@H](O)CN1CCN(C/C=C\c2ccccc2)CC1 245326031 IQISTGJVJKTXQY-FNLMCGMWSA-N 716.964 3.899 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252522852 BHODZQAOSUAUGG-XMMPIXPASA-N 624.735 3.791 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3cccs3)CCCNC2=O)N(C(=O)c2cn3cc(Cl)ccc3n2)C1 1704324764 SAYXTBDBZLMOPT-ZCYQVOJMSA-N 679.199 3.892 0 50 KHAA COCC[C@]1(C(=O)NCC2CCC2)CNC(=O)CCCN(C(=O)c2c(C)cccc2F)CCCNC(=O)COc2ccc(cc2)C1 1875241664 VQYKJFCMUXFAKQ-PGUFJCEWSA-N 638.781 3.553 0 50 KHAA Cc1cc(Br)ccc1-n1cc(CS(=O)(=O)CCNC(=O)CSc2ncnc3c2oc2ccccc23)nn1 2325832177 AQBVSYPMGRMMLS-UHFFFAOYSA-N 601.508 3.851 0 50 KHAA COc1ccc2[nH]c(C(=O)N3CCCCNC(=O)[C@@]4(CCCc5ccccc54)NC(=O)CN(CCC(C)C)C(=O)C3)cc2c1 2356138092 DYFXFSDFURPTNH-UMSFTDKQSA-N 601.748 3.751 0 50 KHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 2747746 LVHHCTRLIXVECV-RQLGBQGVSA-N 504.015 3.569 0 50 KHAA CCOC(=O)[C@H]1CCCN(c2nc(-c3cccs3)ccc2C(=O)N2CCC(N3CCN(CC)CC3)CC2)C1 23360672 GVFAEQQUZHXDPJ-QFIPXVFZSA-N 539.746 3.832 0 50 KHAA COc1cc(NC(=O)C[C@@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471454 SVOZNBJZFYYXLJ-INIZCTEOSA-N 513.499 3.578 0 50 KHAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCOCC1 888088960 ZTIIDSQIXOBDDI-ZCYQVOJMSA-N 567.683 3.693 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2cc(C)nc(C)c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704317433 JIZBGKVTOMHXLL-GFUXJQSMSA-N 698.865 3.636 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3csc(Cc4ccccc4)n3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704337143 WPHDMZSLXTYIIA-XGNZJKERSA-N 718.921 3.590 0 50 KHAA O=C1CCc2cc(S(=O)(=O)N3CCCC(=O)N4CCCC[C@@H]4CCc4cccc(c4)OCC3)ccc2N1 1857705796 WHXMKMGLBCSDPB-HSZRJFAPSA-N 525.671 3.749 0 50 KHAA CN(CCN1CCCC1=O)C(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl 2325818666 PTTFIEPQMNVWQG-UHFFFAOYSA-N 514.829 3.598 0 50 KHAA CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc5c(c4)OCO5)CC3=O)cc2)cc1 1139952 MYTAANOTELCROK-OAQYLSRUSA-N 515.566 3.665 0 50 KHAA N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 4097417 HZCBWYNLGPIQRK-LBPRGKRZSA-N 650.976 3.953 0 50 KHAA biogenic,in-man CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 6489311 ZFUNJSSRTVMWOX-YMFQVDJJSA-N 513.413 3.569 0 50 KHAA CN[C@H](CNC(=O)N1CCC[C@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 95938349 NXWASIVXQMMPLM-NMTNEYKDSA-N 525.090 3.580 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cnc(N4CCOCC4)s3)CC[C@@H]1OCc1cccc(c1)O2 952864253 NGSXTTJDIJOQIB-VMPREFPWSA-N 621.760 3.580 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3ccc4c(c3)OCCO4)CC(=O)N1CC2 1704328354 ZEURLKIQIBPXAF-HKBQPEDESA-N 574.630 3.501 0 50 KHAA COc1ccc(C(=O)N2CCCCNC(=O)[C@@H]3C[C@@H](CN3C(=O)c3ccncc3Cl)N(C(=O)CC(C)C)CCC2)cc1OC 1704344362 LZERCHKQFSPBLA-OZXSUGGESA-N 628.170 3.653 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1nnc3n1CCCCC3)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857706853 SZRVZIXNZXVBRO-UHFFFAOYSA-N 556.667 3.669 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2C(=O)c1ccccc1-c1nc(-c2ccccc2)no1 1857708590 BQJIQAWHSWEKEG-FCHUYYIVSA-N 569.593 3.845 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCOc2cc(ccc2OC)-c2nccn2-c2cc(CN3CCOCC3)cc(c2)C1 1857725945 BCVNMLHWSRHSSO-UHFFFAOYSA-N 618.712 3.750 0 50 KHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)cc2)c1C 6767580 IXGPINCZKPCDGC-UHFFFAOYSA-N 509.573 3.643 0 50 KHAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[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)O[C@]12CC[C@@H](C)CO2 8214547 WXMARHKAXWRNDM-GAMIEDRGSA-N 576.771 3.538 0 50 KHAA biogenic,in-man O=C(Nc1ccc(I)cc1)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)c1 244852696 UWWJSPVLMATXKH-NCVQRMGESA-N 502.308 3.680 0 50 KHAA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@@H]21 245231631 GTVSMISIUWRXAW-UHASWMHNSA-N 586.641 3.925 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2ccccc2-n2cnnc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857690418 BQKPKPQHPMUGIE-MHZLTWQESA-N 671.730 3.774 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)cc(c1)-n1ccnc1-2 1857725863 QAOBKSSRHGPVQG-LJQANCHMSA-N 549.591 3.628 0 50 KHAA Cc1nn(C)c2sc(C(=O)N[C@H](C)C(=O)N3C[C@H](C)N(Cc4cn([C@H](C)c5c(F)cc(F)cc5F)nn4)[C@H](C)C3)cc12 2325831917 UAOHTSPTBJKFFZ-CYGHRXIMSA-N 602.687 3.801 0 50 KHAA C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)C(=O)Nc4ccc(-n5cc(Cl)cn5)c(Cl)c4)CC3)cc2NC1=O 2325879034 FZUAUYWBDAIMOA-CQSZACIVSA-N 556.406 3.959 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC(C)=O)c3)c(=O)n2[C@H]1c1ccccc1Cl 2281135 RIKMRUCNKWQIGP-XPCGLTFESA-N 541.025 3.776 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 32617785 BGIXTUAOJRTZHU-KEBMYNNESA-N 519.406 3.732 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N(Cc2cccnc2)Cc2ccc(OC)c(OC[C@@H]3CCOC3)c2)c1 299755481 DLQJORKUKRIQGV-JOCHJYFZSA-N 528.627 3.914 0 50 KHAA COC(=O)Cn1c(=O)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc2c(=Nc3ccc(OC)cc3)nc[nH]c21 390834980 ZNAUOLVNWOYFMS-UHFFFAOYSA-N 515.570 3.688 0 50 KHAA COc1ccc2cc1OCCCN(S(=O)(=O)c1cc(Cl)ccc1OC)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 1940196459 MZBVMUBEHZBQMA-SANMLTNESA-N 682.199 3.538 0 50 KHAA Cn1c(=O)n(C)c2cc(S(=O)(=O)NCC3(c4cccc(F)c4F)CCCC3)c(Br)cc21 2325825623 XNFRJEAXRXQLTQ-UHFFFAOYSA-N 514.392 3.708 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1OC 2840722 IRRCGEYBBFWAFI-UHFFFAOYSA-N 534.436 3.564 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 2859346 HTQFZTZLLNAURJ-UHFFFAOYSA-N 508.629 3.916 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 252527546 CVOPJGXEVFAMOX-QPFIFXANSA-N 594.753 3.900 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3cn[nH]c3)C(C)C)c(=O)cc1[C@H](NC(C)=O)CC2 888089461 DXFNTHPFNPDYKA-RLWLMLJZSA-N 549.628 3.661 0 50 KHAA COc1ccc(CN2CCN(C(=O)CNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC 150653721 QMLAOJWRODIRLR-MHZLTWQESA-N 690.794 3.645 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)cc2)c1O 253496601 WFEGOGQLHJFVDG-FQEVSTJZSA-N 524.570 3.924 0 50 KHAA COCC1(CNC(=O)c2cc3cc(c2)C(=O)N[C@H]2CN(C(=O)CCCc4cccs4)C[C@@H]2Oc2ccc(cc2)CNC(=O)CO3)CCC1 1772703157 GYOAXHPHRKPFGD-CONSDPRKSA-N 674.820 3.714 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCCC[C@H]3CCn3ccnc3)cc(c1)-n1ccnc1-2 1857726122 XMMHGSRORAXFND-DEOSSOPVSA-N 540.624 3.838 0 50 KHAA O=C(Nc1ccc(-c2nnc(-c3ccc(F)cc3)[nH]2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386900 DHVBOCDZPKOVHC-UHFFFAOYSA-N 505.575 3.761 0 50 KHAA CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 43202140 JGCMEBMXRHSZKX-UHFFFAOYSA-N 588.282 3.573 0 50 KHAA fda CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 59771577 DRFCUFHXBMGSQG-UHFFFAOYSA-N 529.590 3.817 0 50 KHAA C[C@H]1CN(C(=O)c2ccc(CNC(=O)C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)cc2)C[C@H](C)O1 1875350827 BIPJVGDAUPRKAQ-PMACEKPBSA-N 538.608 3.643 0 50 KHAA CC(C)C[C@@H]1CN(C(=O)c2cscn2)CC(=O)N[C@H](Cc2ccccc2)c2nc(cs2)C(=O)N[C@H](C)c2nc(co2)C(=O)N1 2356134399 LKJLUUPKYYCNMM-HMXCVIKNSA-N 635.772 3.779 0 50 KHAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc3nsnc23)ccc1O[C@@H]1CCOC1 11791046 OFPJOXWCRITAKU-LJQANCHMSA-N 512.613 3.654 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@H]3c4ccccc4O[C@]312 245238619 WQZCEPIOPJANHK-XPHGFTJPSA-N 518.978 3.567 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)CCn3c(O)nc4ccccc43)CC(=O)N1CC2 1704322637 KODLRFKLQIVKHI-YTTGMZPUSA-N 600.672 3.561 0 50 KHAA COc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857741515 WKESDJZFKWUGGU-MUAUJTQOSA-N 599.798 3.850 0 50 KHAA COc1ccccc1Cn1cnc2cc(C(=O)NCc3cccc(-n4cc(CNC(=O)c5cccc(-n6cncn6)n5)nn4)c3)ccc21 2325843781 PKYPPBFTNGISFX-UHFFFAOYSA-N 639.680 3.510 0 50 KHAA CCC[C@@]1(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@H]2[C@@H](C)[C@@H](CC[C@@H](C[C@H](C)O)C=CC=CC[C@@H](C)[C@H]1O)O[C@]1(CC[C@H](C)[C@H]([C@H](C)[C@H](O)CC)O1)[C@@H]2C 2332925113 CHACKNDEKDIBQZ-NPGSCGCCSA-N 885.186 3.693 0 50 KHAA CCc1nccn1CCC(=O)N[C@H]1C[C@H]2C(=O)NCc3nc(oc3C)-c3ccc(OC)c(c3)Oc3cc(ccc3O)CCC(=O)N2C1 2356134776 BXRZXDOEIQYCFI-ZCYQVOJMSA-N 642.713 3.654 0 50 KHAA COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 38139288 IXWJHVVKQKWIMB-UHFFFAOYSA-N 550.655 3.559 0 50 KHAA CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1 72178031 RRKKHABFIOHAOI-UHFFFAOYSA-N 516.627 3.882 0 50 KHAA COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12 96935237 JBLLRCOZJMVOAE-HSQYWUDLSA-N 575.691 3.825 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3c(C)cc(C)nc3O)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952864193 YTOUTFUHNRFPPC-WNJJXGMVSA-N 614.699 3.668 0 50 KHAA CS(=O)(=O)c1ccc(CC(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857701230 IEUUOBFFOVZWFS-DEOSSOPVSA-N 512.672 3.648 0 50 KHAA CCc1nc(C)c(CN2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)[nH]1 1857726468 SOUHJLITKIWBBP-SSEXGKCCSA-N 614.751 3.686 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(Cc1ccncc1Cl)CCN(C(=O)Cn1cccn1)CCC(=O)NC[C@H]1CCCN3C1 1857727559 UCAJXAYJSYCWPA-XMMPIXPASA-N 691.233 3.773 0 50 KHAA CC(C)(C)OC(=O)N1CC[C@H](c2nc(-c3ccc(NC(=O)c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)n[nH]2)C1 1875387285 ZQBDOEWRXNLYIL-QHCPKHFHSA-N 580.711 3.679 0 50 KHAA C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2870743 ZKOQZUJMWXRMEP-QGZVFWFLSA-N 514.069 3.698 0 50 KHAA COc1cc(CN(Cc2cccnc2)C(=O)Cn2nc(C)c3ccccc3c2=O)ccc1O[C@@H]1CCOC1 11912344 QKTUOOVOELUUQD-HSZRJFAPSA-N 514.582 3.505 0 50 KHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)NCc5ccc(Cl)cc5)C4)c3C2=O)cnn1C 12097764 XNUXINYAFIUEPY-IBGZPJMESA-N 506.006 3.711 0 50 KHAA Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1N(C)S(=O)(=O)c1ccccc1 20418549 QMFSLORYUMLPKO-UHFFFAOYSA-N 513.685 3.635 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCn2ccc(O)nc2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818004 WKOWOHSVYCOWAY-DQEYMECFSA-N 734.905 3.612 0 50 KHAA CO[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]4(C)[C@](O)(C(C)=O)CC[C@]54O)C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1 1772820426 WUXHIIZZAYEGCQ-LQUFWMPFSA-N 909.120 3.935 0 50 KHAA CCOc1ccc(CCn2c(-c3ccc(C)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC 9059810 STKPYQLREADJPE-UHFFFAOYSA-N 501.587 3.702 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 101017969 JXSQBYVACLNGLD-JUTHHCEFSA-N 603.491 3.595 0 50 KHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1 101019192 YYQUCAQZBCFRDJ-VSGBNLITSA-N 538.604 3.656 0 50 KHAA N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 256014050 YQUHACPEXSVYDL-QIDCPNJDSA-N 753.900 3.551 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC[C@@H]3CCCO3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088326 LGVDQONAAYNDGO-GTFGCAHESA-N 567.683 3.595 0 50 KHAA Cc1cc(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)c(C)o1 1704324204 YHBFWVZDJXCSPC-HNVPZNENSA-N 589.737 3.765 0 50 KHAA COc1cccc(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)c1 1800430757 YGRBSBJVLQVMFG-HOFKKMOUSA-N 630.727 3.553 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cnnn1-c1ccccc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857699612 WJSREPPOOFJEQN-UHFFFAOYSA-N 564.646 3.932 0 50 KHAA CCOc1cccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccccc4)c4nc(co4)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c4nc(co4)C(=O)N3C2)c1 1857710798 QGWYSHJJULEJJC-NKPXBTBWSA-N 725.803 3.510 0 50 KHAA CC(C)(C)OC(=O)NCCCC[C@@H](CC(=O)N[C@@H]1CCN(c2ccccn2)C1)NC(=O)OC(C)(C)C 2325874489 OMILBBJYTFCBAP-VQTJNVASSA-N 505.660 3.755 0 50 KHAA CC[C@]1(c2ccc(NC(=O)c3cc(CN4C(=O)c5ccccc5C4=O)cc(C)c3O)cc2)CCC(=O)NC1=O 2325898961 GUCATKGROPWUFC-SSEXGKCCSA-N 525.561 3.834 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1=O 2356136142 ICKVTNGRYTZQPN-SSEXGKCCSA-N 601.670 3.675 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)CCc1cccnc1)CC(=O)N[C@H]2C(C)C 2356137225 STGJRTUUKUXZQW-HWOONTJSSA-N 657.797 3.955 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@@H]1c1cccs1 707223 NWCATMGOOWODBY-GTENMVSRSA-N 596.468 3.569 0 50 KHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867138 YZNBOQZOZOGLQC-AWEZNQCLSA-N 507.538 3.993 0 50 KHAA CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(I)cc1)C2=O 72194449 DOONVRNBSUAOKN-UHFFFAOYSA-N 517.323 3.865 0 50 KHAA CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 252694464 LDWLOOALTYTPDA-JKLQHZFJSA-N 503.640 3.791 0 50 KHAA biogenic CCCC[C@H](C)[C@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](C[C@@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 4544595 UXDPXZQHTDAXOZ-IJIULSJGSA-N 705.839 3.593 0 50 KHAA in-man COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1OC 59620405 WMEWRDPOVMKOEO-UHFFFAOYSA-N 571.055 3.989 0 50 KHAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(c5ncccn5)C[C@H]43)C2=O)cc1 248323297 XPJLYJVASCWDDZ-RBJSKKJNSA-N 531.016 3.967 0 50 KHAA CCN1CC(=O)N[C@H]2CN(C(=O)Cc3csc(C(C)=O)c3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O 952859288 QONZLEKBIMMZAH-NSOVKSMOSA-N 589.714 3.993 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)Cn2cccnc2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800430271 BBFNJFOTDOPTDQ-DQEYMECFSA-N 704.879 3.516 0 50 KHAA CCN1CCC(C(=O)N2CCCCNC(=O)c3ccc(OC)c(c3)Oc3ccc(c(OC)c3)CNC(=O)[C@H](C)NC(=O)[C@H](CCc3ccccc3)NC(=O)C2)CC1 1857688813 CKQQMNFJTFFEGR-YTWZBVJHSA-N 784.955 3.819 0 50 KHAA O=C1COc2ccc(S(=O)(=O)N3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)cc2N1 1857705726 SNFKXPPLSADNEN-JOCHJYFZSA-N 513.660 3.668 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)CCn1nc(C)c(C)c1C)CCNC(=O)CC2 1857725236 YCJLRLKKMQKQGH-NDEPHWFRSA-N 617.747 3.804 0 50 KHAA Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1ccc(N2CCCC2=O)cc1 1875352288 AEVRKHJJBPBGNZ-GOSISDBHSA-N 500.559 3.524 0 50 KHAA O=C(N[C@H]1CCCN(Cc2cn(-c3nc(N4CCCCC4)nc(N4CCOCC4)n3)nn2)C1)c1ccc(-n2ncc3ccccc32)c(Cl)c1 2325831938 UUTLMCAPIUUJDG-SANMLTNESA-N 683.221 3.666 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCn3nc(C)cc3C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088541 FKGXJMISTCOTRY-QCDSWUKFSA-N 605.736 3.929 0 50 KHAA COc1cc(OC)c([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888090184 HRWINWZKZZUYQF-IBURMAGPSA-N 654.072 3.864 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)c3cccc(-c4nc[nH]n4)c3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952857573 XWJBPBGSYMYJMF-IZEXYCQBSA-N 636.709 3.736 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc3ccccc3n1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775984316 OACTUHALQCKWKT-LJAQVGFWSA-N 585.661 3.889 0 50 KHAA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1 2859593 BDXLVGKCKXOALG-UHFFFAOYSA-N 510.364 3.825 0 50 KHAA N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 3830999 AUYYCJSJGJYCDS-LBPRGKRZSA-N 650.976 3.953 0 50 KHAA endogenous,fda CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C([C@@]3(C)NC(=O)N(c4ccc(Cl)cc4Cl)N3)=NO[C@H]2C1=O 221558152 UOIZHPBMVCRLQB-JZKQVHKSSA-N 592.749 3.602 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253414020 WFWWSOQEOLQCNT-PUUVEUEGSA-N 583.682 3.525 0 50 KHAA biogenic Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)C1CCN(C(=O)N(C)C)CC1)CCCC(=O)N[C@H]2Cc1ccccc1 1772818021 WQORKQXVEVCALN-WNJJXGMVSA-N 720.897 3.712 0 50 KHAA CC[C@H](Nc1ccc(S(=O)(=O)NC[C@@H]2CCCC3(CCC3)O2)cn1)c1ccccc1OCC(=O)NC 1875350354 JHDABFVICNYLNX-UGKGYDQZSA-N 516.664 3.540 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1cccs1 8443648 QDDWALIBJGJDJU-WVWKGNOCSA-N 520.588 3.818 0 50 KHAA CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 14687168 GCZABPLTDYVJMP-DFIMXKNXSA-N 504.491 3.583 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 16448264 FMJMMYCHWMOOIC-UHFFFAOYSA-N 519.620 3.690 0 50 KHAA Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1 222482783 DGZXTVVVWSSJAD-UHFFFAOYSA-N 513.520 3.741 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253412725 RURCGPHVJDGIML-BDYUSTAISA-N 628.682 3.568 0 50 KHAA biogenic O=C(c1ccccc1OC(F)F)N1CCC[C@H]1C(=O)N1CCC[C@@H]1c1cn(-c2ccc(Cl)cn2)nn1 2325843142 WXICZZICJLPFRI-MOPGFXCFSA-N 516.936 3.885 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 9334938 UTVNFCOMKFSHRF-XPCGLTFESA-N 506.624 3.723 0 50 KHAA O=C(NCCn1ccnc1)c1cc(NCc2ccccc2-c2ccco2)cc(S(=O)(=O)N2CCCC2)c1 14747034 OKDUGJYZKLMPJG-UHFFFAOYSA-N 519.627 3.970 0 50 KHAA CC[C@@]12C=CCN3CC[C@]4(c5cc([C@]6(C(=O)OC)C[C@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](O)(CC)C7)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 248022208 JXLYSJRDGCGARV-NAKHKXHGSA-N 810.989 3.991 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3ccc(O)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2 253413262 UHMCDLKJUJKJGD-BVZFJXPGSA-N 575.662 3.728 0 50 KHAA biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N(C)C[C@H]3CCCN4CCCC[C@@H]34)[C@@H]21 888088907 WYHCDWCIVMAGRU-SGXKSUMTSA-N 532.641 3.542 0 50 KHAA COc1ccc2cc1OCCCn1cc(nn1)COc1c(cccc1OC)CN1CCC[C@@H](CCNC2=O)C1 1704338261 PTMYNAMTDQRHLP-NRFANRHFSA-N 535.645 3.689 0 50 KHAA Cc1cc(C(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)on1 1772817485 RHXCJDYUBQIFFH-NVQXNPDNSA-N 647.758 3.929 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CNC(=O)N(C)C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818070 YJOFAYXHTZWIFE-ZEQRLZLVSA-N 696.900 3.530 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1c(C)noc1C)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775979894 PITOYYWRBGGYHB-XMMPIXPASA-N 601.660 3.532 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)CC1CC1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857688769 OHVVRIJLAXOLRJ-IEWVHIKDSA-N 727.859 3.887 0 50 KHAA O=C1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CCOc2cccc(c2)CC[C@H]2CCCCN12 1857702832 QCFNVEONRLLZNK-JOCHJYFZSA-N 514.644 3.635 0 50 KHAA C[C@H](O)C[C@@H]1CCCCCN1S(=O)(=O)c1ccc(Br)cc1N(C)CCCCN(C)C 2325822989 ASBKSQOETUQLTE-ICSRJNTNSA-N 504.535 3.931 0 50 KHAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCCN3C)CC2)cc1)Cc1ccc2ncccc2c1 14978739 VRTBMOBVTDDRRL-PMERELPUSA-N 515.702 3.874 0 50 KHAA CCN1CCC[C@H]1CNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253414860 YVENAQWGBZZIQM-LNBJVWSJSA-N 626.820 3.997 0 50 KHAA biogenic COC(=O)C[C@H](c1ccccc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585178 FYUYGAZWQCGQDT-OAQYLSRUSA-N 509.555 3.625 0 50 KHAA biogenic COc1cc([C@@H]2C3=C(O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 888090005 VTIRCRXBUYWTGW-NNFLNWRISA-N 610.019 3.553 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)C3(Cn4ccnc4)CC3)C[C@@H]1NC(=O)CC2 952857521 JKKYYYKEYICEIR-LOSJGSFVSA-N 530.625 3.713 0 50 KHAA CCSCC(=O)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952865409 QBAPMMFQQYBXKQ-AHKZPQOWSA-N 503.628 3.572 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)/C=C/c2ccccc2)CCNC(=O)COc2cc(ccc2OC)C1 1775981428 TWNYPANHCBAJJT-CEMQMCBGSA-N 605.732 3.534 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(C(=O)CCCn3cncn3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1857704384 PQRDTRLCXYNTFJ-UHFFFAOYSA-N 684.750 3.747 0 50 KHAA COc1cc2c(cc1CN1CCCNC(=O)c3cccc(c3)OCCn3nc(-c4ccccc4)nc3[C@H](C)NC(=O)C1)OCCO2 2356137494 NETADFIEJCIQDU-QHCPKHFHSA-N 626.714 3.617 0 50 KHAA O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCN(Cc2c(F)cccc2Cl)CC1 2790685 PCLZXHBQVGCMOI-UHFFFAOYSA-N 550.867 3.765 0 50 KHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@H]3CCS(=O)(=O)C3)N(Cc3c(OC)ccc4ccccc34)C2)cc1 102335887 DZBWTCVUDPPXIU-CLLDFNAGSA-N 540.707 3.896 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(Cc3ccc(OC)cc3F)C2)nn1 102713401 KYVILWABRDIDQS-KCWPFWIISA-N 543.599 3.934 0 50 KHAA COc1ccc(CO[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](OC)CO[C@H](Sc4ccccc4)[C@@H]3OC)[C@@H](OC)[C@@H]2OC)cc1 257356274 HEMGOLCDXSTGKQ-OMIQBARISA-N 564.697 3.919 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)CCS(=O)(=O)c2ccccc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857698121 YCAIMHJLEJFHKB-NDEPHWFRSA-N 696.798 3.744 0 50 KHAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)c2ccccc2Cn2cc(CCN3CC(O)(C(C)C)C3)nn2)C1=O 2325830838 RYPKTJVPABKDDP-HHHXNRCGSA-N 623.596 3.876 0 50 KHAA CCN([C@H]1C[C@H]2C(=O)NCc3nc(oc3C)-c3ccc(c(OC)c3)Oc3cc(ccc3O)CCC(=O)N[C@H](C)C(=O)N2C1)S(=O)(=O)c1c(C)noc1C 2356137876 CVULIXYGQBXWKG-RAHIQWLESA-N 750.831 3.509 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1OC 6488482 XXUVPQQJKRATQK-UBXANZILSA-N 513.413 3.569 0 50 KHAA COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 59612625 FLQPPVOJTDXEGI-UHFFFAOYSA-N 562.044 3.567 0 50 KHAA CN[C@H](CNC(=O)N1CCC[C@H]([C@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1 98088357 NXWASIVXQMMPLM-BKXMBWNOSA-N 525.090 3.580 0 50 KHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1 101019199 YYQUCAQZBCFRDJ-NSOVKSMOSA-N 538.604 3.656 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(C)ccc1C(=O)N1CCC[C@@H](CN(C)C2)C1 1704323063 ONLYWRMLQQECNX-QFIPXVFZSA-N 519.646 3.941 0 50 KHAA Cc1cccc2nc(CN3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc(=O)n12 1857739506 MKYWDXDYBNABRB-HWFPEDPKSA-N 535.733 3.783 0 50 KHAA CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5ccccc5n4)c(C)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801047 AQHSLNROTRXCJZ-ZMRHCNNRSA-N 633.606 3.779 0 50 KHAA Cc1ccccc1OCC(=O)N1CCCOc2cccc(c2)[C@H]2CN(C(=O)c3cncc(Cl)c3)C[C@@H]2C(=O)NCC1 1875242052 LMDCNKLGCBUQNH-SXOMAYOGSA-N 577.081 3.706 0 50 KHAA COc1ccc2cc1OCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(C(=O)c1cn(C)c3ccccc13)CCCn1ccnc1-2 1940195515 UWNJRQANKQMAQR-HHHXNRCGSA-N 612.731 3.863 0 50 KHAA O=C(NCCN1CCCS1(=O)=O)C(Cc1ccccc1Br)Cc1ccccc1Br 2325820346 PLDGSRUHZOYSNQ-UHFFFAOYSA-N 544.309 3.765 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(C(=O)Cc1cccc(F)c1F)CCn1ccnc1-2 2356135877 XANOZVHDJAMGMZ-VWLOTQADSA-N 609.674 3.578 0 50 KHAA NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1 3834191 HXHAJRMTJXHJJZ-UHFFFAOYSA-N 532.411 3.859 0 50 KHAA investigational O=C1[C@@H]2[C@H](CCS(=O)(=O)c3ccccc3)[C@@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]2[C@@H]2[C@@H]5C[C@@]4(S(=O)(=O)c3ccccc3)[C@@H]12 247703133 BDGOYPZTCYTJMT-VLTMTZOMSA-N 508.661 3.656 0 50 KHAA CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCc1nc(C)no1 263585281 GZPWFSAYJFRVIA-GVQLWFBZSA-N 607.708 3.740 0 50 KHAA biogenic COCCN1CC(=O)N[C@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952856492 JWTXZQPKOFQNDZ-FIBWVYCGSA-N 619.763 3.815 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cccc(F)c3OC)C[C@@H]1OCc1cccc(c1)O2 952857534 PRLHEWYSTIHMRC-KYJUHHDHSA-N 622.694 3.854 0 50 KHAA CCCc1nc(C(=O)N2CC[C@]34C(=O)N(CC(=O)NCCCOc5cccc(c5)[C@H]23)c2ccccc24)cs1 952864161 MBADDULUYKOYKI-LITSAYRRSA-N 530.650 3.866 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1ccsc1)C2 1772713935 VGYNBEZAGKBPIM-AREMUKBSSA-N 605.761 3.753 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccc([C@H]3Cc4ccccc4C(=O)O3)n2)cc1)c1ccccc1 1122636 MNMFEYNSEYCBMC-HSZRJFAPSA-N 500.536 3.984 0 50 KHAA Cn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 12427810 MMNVYVLSJNKFIO-INIZCTEOSA-N 505.522 3.961 0 50 KHAA CCOC(=O)CN1C(=O)[C@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21 15319402 JMXMFWMSRKNQRT-VYBXLEJVSA-N 525.605 3.769 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(Cc1cnn(C)c1C)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704340621 JXBYXGWLBLOIRY-YTCPBCGMSA-N 688.903 3.659 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)CCC(F)(F)F)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818710 WLONMZBELRSRIE-MBSDFSHPSA-N 620.654 3.573 0 50 KHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1206906 MGZWBYPTDQPVSY-UHFFFAOYSA-N 500.573 3.863 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681917 XFMSQZJGZOZDCE-LJJBLSSYSA-N 510.637 3.537 0 50 KHAA CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)[C@@H]4[C@H]3OC(=O)[C@@H](CN4CCCCC4)[C@@H]3CC[C@@]5(C)O)[C@@H]12 252693180 BMDQWPICGOIWPR-RQQJCJGKSA-N 637.814 3.954 0 50 KHAA biogenic COCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952857915 YIUCESHLCYZMEB-XZWHSSHBSA-N 602.732 3.970 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615703858 CSXPWNOZSHFWOH-IHLOFXLRSA-N 630.742 3.918 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)C(C)C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615706960 XEQGHBMQGAVWMQ-SXOMAYOGSA-N 581.710 3.557 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cccc(F)c2)CCNC(=O)COc2ccc(cc2OC)C1 1775983831 CRJLOZZVJSLTBG-MGBGTMOVSA-N 613.727 3.910 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3sc(C)nc3C)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1800430508 OYQDAKMAZSZTME-GWNOBINISA-N 760.958 3.504 0 50 KHAA N[C@@H](Cc1cc(I)ccc1F)C(=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325860923 ZDFFTFSKFJAOCH-DLBZAZTESA-N 536.172 3.529 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(c3nnc(-c4ccccc4)s3)C[C@@H]1NC2=O 2356162155 ZYPOMPKCASVRCS-BJKOFHAPSA-N 589.649 3.818 0 50 KHAA CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 3956808 GCZABPLTDYVJMP-QUIZSENMSA-N 504.491 3.583 0 50 KHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccccc1OC 6225781 MGRPDMRUNPXMIN-ACEGTKJHSA-N 519.406 3.819 0 50 KHAA CCOC(=O)/C(=C\C(=O)OC)[C@H](OCc1ccc(OC)cc1)[C@@H]1OC(C)(C)O[C@H]1COC(=O)c1ccccc1 102319711 YWKLYRGGENOIQH-FTNKZALCSA-N 542.581 3.620 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 253387738 GTZJXEKBDFHJCO-QAOSLPFDSA-N 654.621 3.521 0 50 KHAA CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O 953030418 VRVJKILQRBSEAG-LFPIHBKWSA-N 536.482 3.677 0 50 KHAA in-vitro COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(CC[C@@H]3CCS(=O)(=O)C3)CC1)C(=O)NC2 1772702190 QAKARGYQPNTTDW-RUZDIDTESA-N 693.819 3.973 0 50 KHAA COc1ccc2cc1OCCN(C(=O)CCc1c(C)nc(O)nc1C)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857724590 JCHXDPUQXDPLGE-UHFFFAOYSA-N 598.704 3.846 0 50 KHAA COc1ccccc1CCNC(=O)CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857725963 CCLWHRBRHKBWEQ-BHHQIGSJSA-N 554.776 3.634 0 50 KHAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C)cc2)cc1 59768573 SIKKJHHCAACWON-UHFFFAOYSA-N 575.734 3.572 0 50 KHAA COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3)c(O)c2)c(OC)c1 85570958 XQGKRCPZJSNFEL-MRXNPFEDSA-N 567.547 3.682 0 50 KHAA biogenic,in-vitro COc1c(I)cc(I)cc1/C=c1\sc2nc3cc(Br)cnc3n2c1=O 150351562 JMMNJAIXPILRAI-BASWHVEKSA-N 640.038 3.832 0 50 KHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 245238368 LZCWKWTUAHYDHP-ZGKAAOAQSA-N 595.092 3.667 0 50 KHAA O=C(Cn1cnc2c(I)cc(I)cc2c1=O)c1ccc(F)cc1 4577457 VSROSTKWOULPMJ-UHFFFAOYSA-N 534.066 3.628 0 50 KHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(F)cccc4Cl)c(=O)n32)cc1 12294060 GIDYJVQACGCOOT-FNUHDPNESA-N 500.979 3.988 0 50 KHAA COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 59103420 IYNGMVFRUKBGNM-OYUWMTPXSA-N 554.603 3.794 0 50 KHAA in-vitro CCOC(=O)c1sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c(C(=O)OCC)c1C 59603388 HKOJZIXCHPKBAA-UHFFFAOYSA-N 579.682 3.818 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100838219 YZJIEXFYEUCCMP-ZDGAQAAHSA-N 534.634 3.640 0 50 KHAA COc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)N3CCC(O)CC3)C2)c1OC 102679903 VKFUMQNYXXXZAR-RBJSKKJNSA-N 568.734 3.619 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC3CC3)c(=O)cc1[C@H](NC(C)=O)CC2 252536888 JSIRWDYHBDRQHP-GGAORHGYSA-N 555.697 3.675 0 50 KHAA CC(C)Cc1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)no1 952864632 JMXJPFGGQMJXFS-URLMMPGGSA-N 574.678 3.986 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCCC(=O)N2C[C@H](NC(=O)c3ccc(N4CCCCC4)cc3)C[C@H]2C(=O)N1 1704317948 LOHGTPVOTWLROW-UJCIYGIJSA-N 716.924 3.667 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)CCc1ccc3c(c1)OCO3)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775976468 ACRBXOVDSCAWLE-HHHXNRCGSA-N 654.720 3.975 0 50 KHAA O=C(NCCC1(O)CCN(c2ccccc2)CC1)NC[C@H]1CN(Cc2ccccc2)CC12CCOCC2 1875351568 ARSOZYHMYIQXLB-SANMLTNESA-N 506.691 3.636 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(Cc2nc(-c3ccccc3)no2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533702 WLDQJKREAFIZKR-AREMUKBSSA-N 571.682 3.532 0 50 KHAA CCc1nocc1[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C(C)(F)F)cc1)C(=O)CCc1nc(O)n[nH]1 2325823005 BBJGUGKUIPLATK-QRQCRPRQSA-N 518.565 3.790 0 50 KHAA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 9972574 OIPQLHVKHAVUNT-UHFFFAOYSA-N 521.039 3.551 0 50 KHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891953 OMGRQXIGGXUGOC-SQJMNOBHSA-N 518.566 3.663 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C 20602342 VOCOFENPNQQEHE-ZDGAQAAHSA-N 515.639 3.917 0 50 KHAA Cc1cccc(C)c1-n1nnnc1C(C)(C)N1CCN(C(C)(C)c2nnnn2-c2c(C)cccc2C)CC1 22203753 PYNNHNLOVWMVMJ-UHFFFAOYSA-N 514.682 3.660 0 50 KHAA CN(C)Cc1cccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)c1 952858993 MGCRZQJDTORUDS-IOWSJCHKSA-N 584.717 3.861 0 50 KHAA COCCn1c(=O)nc(O)c2ccc(-c3c(O)c(C)c(O)c4c3OC3=Cc5c(c(C)nn5-c5ccc(OC)cc5)C(=O)[C@@]34C)nc21 1848442817 KFPVGYAZWKBBLW-XIFFEERXSA-N 623.622 3.920 0 50 KHAA Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 1875254625 IMEQZYJMLXDYBF-UHFFFAOYSA-N 514.582 3.646 0 50 KHAA COc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cccs3)c(N3CCOCC3)nc2c1 14983319 IVZYEQLKYHDVGD-UHFFFAOYSA-N 508.644 3.796 0 50 KHAA Cc1cc(C(=O)N2CC[C@]34C(=O)N(Cc5cn(nn5)CCCOc5cccc(c5)[C@H]23)c2ccccc24)cc(O)n1 952861969 HHCKAPPLVNYJSQ-BHBYDHKZSA-N 536.592 3.542 0 50 KHAA C[C@@]1(c2nc(-c3ncccn3)no2)CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1 1875352238 YGRSKJMRTDXMEG-AREMUKBSSA-N 501.522 3.520 0 50 KHAA COc1cc(C[C@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(OC)c1OC 16293616 COPQEPDMDAYYPS-MUUNZHRXSA-N 503.555 3.861 0 50 KHAA CC(C)[C@@H](C(=O)O)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 150548983 QUABPOUBKCGFJX-JTQLQIEISA-N 750.834 3.810 0 50 KHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5c(Cl)cccc54)[C@H]3C2=O)cc1 253487008 COQOVWCOLFFINH-RPQPUBLWSA-N 554.990 3.914 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(OCC(C)(C)O)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1 952878599 BQSGGUMVIHBMRE-UHFFFAOYSA-N 575.625 3.987 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3ccncc3)C[C@H]1NC(=O)CN(C)C2=O 1616118747 WFBCSPGDEMZDRE-FTJBHMTQSA-N 500.599 3.544 0 50 KHAA Cc1ccc(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)c(C)n1 1772817760 RBGMDHAVEMUZAD-HOFKKMOUSA-N 629.743 3.556 0 50 KHAA CN[C@@H](C)C(=O)N1CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)CCC1 1772818068 YJCBSEOXCWPSDG-XWGVYQGASA-N 653.875 3.867 0 50 KHAA COc1cc(C(=O)N2CCOc3cc(ccc3OC)-c3nccn3-c3cc(CN4CCOCC4)cc(c3)C2)ccn1 1875241566 FVVBAOPJIHCHJP-UHFFFAOYSA-N 555.635 3.819 0 50 KHAA O=C1[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(I)cc1 1060772 CNBICHFMGARDMR-LQDNNDEMSA-N 507.327 3.834 0 50 KHAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C\c3cnn(C)c3)C(=O)N2C2CC2)sc2c1CCCC2 20608418 FRZBQOQHEXOFNI-YVLHZVERSA-N 513.645 3.611 0 50 KHAA Cc1cc(N2CCN(C(=O)[C@H]3CC[C@H](CNC(=O)CNC(=O)c4ccccc4)CC3)CC2)nc2ccccc12 245257397 ZIQAGLUIMSRRHQ-ALOJWSFFSA-N 527.669 3.544 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)NCC3CCOCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 252570403 WRFPQGVXIVYYND-AZGAKELHSA-N 613.777 3.939 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)[C@H]21 409414336 KNWUYFXLJBXQFJ-MMOLPGFLSA-N 546.668 3.932 0 50 KHAA biogenic COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H](Cn3cccn3)c3ccccc3)cc(c1)-n1ccnc1-2 1857724077 LAVGWJHGVYZXBF-AREMUKBSSA-N 548.603 3.924 0 50 KHAA CCN1CCN(C(=O)c2c(C)noc2C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724404 CAAZTWORTSURCO-JOCHJYFZSA-N 608.740 3.566 0 50 KHAA COC(=O)c1ccc(NC(=O)N2CCCOc3cc(ccc3OC)-c3nccn3CCNC(=O)[C@H](Cc3ccccc3)NC(=O)C2)cc1 1940195019 IWDFBILWFUICLE-NDEPHWFRSA-N 654.724 3.506 0 50 KHAA CCOC[C@H](C(=O)N(C)CC(=O)Nc1cc(Cl)ccc1OC)n1cc(-c2ccc(Cl)s2)nn1 2325842925 NBRPOXRIOCQBNR-MRXNPFEDSA-N 512.419 3.997 0 50 KHAA CCOC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(C3CCCCCCC3)C4=O)CC2)CC1 12511200 VZETXVRHYIQZJQ-UHFFFAOYSA-N 524.662 3.913 0 50 KHAA Cc1nn(CC(=O)N2CCCC2)c(C)c1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 12845898 ZBJXMYMSFHGITC-AEFFLSMTSA-N 505.501 3.824 0 50 KHAA Cc1cc(C(C)(C)c2cc(C)c(NC(=O)CN3CCOCC3)c(C)c2)cc(C)c1NC(=O)CN1CCOCC1 22033904 BYJXZPVKIUHQNT-UHFFFAOYSA-N 536.717 3.788 0 50 KHAA C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1 34001955 ZMELOYOKMZBMRB-DLBZAZTESA-N 513.013 3.977 0 50 KHAA investigational COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)N2C[C@H](C)O[C@H](C)C2)CC1 101666605 OOHDSSLHWXRQAY-WLBXEJSFSA-N 535.733 3.519 0 50 KHAA CSc1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C[C@@H]3COc5ccccc5O3)C(=O)[C@H]24)c1 226656447 YAXUZSCFKGIITL-LKTYJBOUSA-N 589.714 3.787 0 50 KHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 263585797 MQOJXKIWZCALNR-XCZPVHLTSA-N 642.709 3.657 0 50 KHAA biogenic COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(c1cncc(C(=O)N3CCCC3)n1)CCCNC2=O 1704321979 JPTMVJZMEAQXNX-UHFFFAOYSA-N 590.656 3.689 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc(-c3cccn3C)[nH]n1)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775978971 RJJDZNVJZAUTJM-AREMUKBSSA-N 651.724 3.656 0 50 KHAA O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1141841 CKKACLSWCOABOJ-UHFFFAOYSA-N 525.608 3.641 0 50 KHAA CCN1CCN(C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(C)c3)CC2)CC1 19840440 KKZJMSURFRKEGY-SVBPBHIXSA-N 507.748 3.754 0 50 KHAA COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1 100014909 XZXHXSATPCNXJR-ZIADKAODSA-N 539.636 3.616 0 50 KHAA fda COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)C3(c4ccccc4)CC3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952861943 DNEWATNHWLEQGJ-VMPREFPWSA-N 613.711 3.660 0 50 KHAA CCNc1ncc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(OC(C)C)cc(c4)C(=O)N(CC)CC(=O)N[C@H]3C2)cn1 952863033 QURMAGPQJFNFFR-VMPREFPWSA-N 616.719 3.880 0 50 KHAA COc1ccc2[nH]cc(CCNC(=O)[C@@H]3Cc4cc(NC(C)=O)ccc4N4C[C@H]5C[C@H](c6cccc(=O)n6C5)[C@H]34)c2c1 1772493114 KDUXOVAFICEUBJ-ZBDNPVKRSA-N 565.674 3.820 0 50 KHAA Cc1cc(C(=O)N2CCCNC(=O)[C@H]3CN(C(=O)c4cccc(N(C)C)c4)C[C@@H]3c3cccc(c3)OCC2)nn1C(F)F 1875240452 DBQYFGRWKMYEBF-FTJBHMTQSA-N 594.663 3.550 0 50 KHAA Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C3(CCOCC3)C2)cc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 1875352655 ONSBGASEDPXTAY-FKBYEOEOSA-N 523.630 3.739 0 50 KHAA O=C(NC[C@@]1(CO)C[C@@H]1c1ccc(F)cc1)C(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1 2325873581 MCFCCZJHCDUHOB-KBMIEXCESA-N 518.372 3.563 0 50 KHAA COc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2)cc1OC 866171 LQVFFBWNRGPTRA-UHFFFAOYSA-N 512.407 3.587 0 50 KHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(I)cnn1C)CC[C@H](C(C)(C)C)C3 2776615 WVKOXTZJUCBGEL-NSHDSACASA-N 525.416 3.639 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 100839597 QWUGQXRTWAYUQQ-XGLZOBASSA-N 564.660 3.767 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(F)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496467 FELKENYSDCMHEK-LJQANCHMSA-N 542.560 3.715 0 50 KHAA Cc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)s1 952867552 OVZRCLDZPATATQ-BJKOFHAPSA-N 548.665 3.862 0 50 KHAA CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 4097803 NISPVUDLMHQFRQ-MKIKIEMVSA-N 514.659 3.619 0 50 KHAA biogenic,in-vitro CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 9262354 ULLJFJXTMPACHA-GOSISDBHSA-N 523.537 3.520 0 50 KHAA 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 253397385 BKGMBKWOGOKVGW-IWWVAPJASA-N 583.682 3.671 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C(=O)Nc3cn[nH]c3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 888089459 DXFNTHPFNPDYKA-HFZDXXHNSA-N 549.628 3.661 0 50 KHAA CCc1nccn1CC(=O)N1CC[C@@H]2OCc3cccc(c3)Oc3cc(OC(C)C)cc(c3)C(=O)N(CC)CC(=O)N[C@H]2C1 952864186 MKLBZSSTUZKLDC-VMPREFPWSA-N 603.720 3.803 0 50 KHAA CCn1cc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4OC)CCC(=O)N(CCCOC)CC(=O)N[C@@H]3C2)c(C)n1 1616108602 IARWJBCVDHKBLN-IHLOFXLRSA-N 647.773 3.740 0 50 KHAA O=C1Cc2ccc(cc2)OCCn2cc(nn2)COc2cccc(c2)CN2CCC3(CC2)CCN1CC3 1704321653 DUDQQRRMIOPQSV-UHFFFAOYSA-N 501.631 3.697 0 50 KHAA CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCNC(=O)c1nc3ccccc3s1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1772492877 KJOGLSOOKPMAEL-AUNXWYTLSA-N 610.740 3.517 0 50 KHAA Cc1ncnc(C)c1C(=O)N1CCCNC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)C1 1772817469 QPTYHVSTZAAYEQ-CUNXSJBXSA-N 660.826 3.809 0 50 KHAA O=C(Cn1cc(NC(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)cn1)NCc1ccco1 1062118 PSYLMFYMLVNUOE-WOJBJXKFSA-N 513.480 3.902 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(Cl)cc2Cl)cc1 1115956 NJOPHUYNMGLMNQ-UHFFFAOYSA-N 508.449 3.527 0 50 KHAA CCc1ccc(CN2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 12154689 WWGZEIKHAYVFKR-GGAORHGYSA-N 515.536 3.778 0 50 KHAA COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(C)C)cc2ccccc12 150340719 QBKHTBZTARAYHC-PHDGFQFKSA-N 679.822 3.717 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2060490 WTGRYZFHZMWJOO-SJJVXOANSA-N 514.603 3.969 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 2915253 YWHXJXXVLLSJIS-JZVSFUAJSA-N 519.406 3.819 0 50 KHAA COCCOCO[C@@H]1CCC[C@@]2(C)[C@@H](O)[C@H](OCOC)[C@H]3CC[C@@](O)([C@@H](OC(C)=O)[C@H](Oc4ccc(OC)cc4)[C@@H]12)C3(C)C 101142121 BVKQPROPPGPISH-MKYKOLQSSA-N 624.768 3.717 0 50 KHAA CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 150353022 CPCRJSQNWHCGOP-ZYKBYZIHSA-N 705.839 3.593 0 50 KHAA in-vitro Cc1cccc(Cn2c(SCCSc3nc4c(c(O)nc(=O)n4C)n3Cc3cccc(C)c3)nc3c2c(O)nc(=O)n3C)c1 150395227 JCGVBOMAPDPYOI-UHFFFAOYSA-N 630.756 3.582 0 50 KHAA C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)N[C@@H](CC(=O)O)[C@H]3CCOC(C)(C)C3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 229965240 BZDDSQKYWNEMFG-CXXAQFPKSA-N 567.676 3.683 0 50 KHAA biogenic COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1cc(-c3ccccc3)no1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952861861 IGZIEWHPZGSALA-YTTGMZPUSA-N 649.752 3.926 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)Cc1c(C)[nH]c3ccc(F)cc13)CCNC2=O 1875239956 BANURBMDTQFLSY-JOCHJYFZSA-N 653.715 3.953 0 50 KHAA C[C@H](NC(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C)[C@H](O)c1ccc(Br)cc1 1875352128 UURLKRPAOWXKGY-NYHFZMIOSA-N 516.440 3.873 0 50 KHAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@H](c4ccc(O)cc4)N3[C@@H]2C(=O)N1c1ccccc1 226772401 DDMNJAQPCYBXCE-BJSMOIIYSA-N 586.604 3.543 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2ccc3c(c2)OCCO3)CCNC(=O)COc2ccc(cc2OC)C1 1775979626 MZBAXOAXDAYWIR-DHUJRADRSA-N 639.790 3.902 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)c3nc(co3)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c3nc(co3)C(=O)N2C1 1857711578 HNICTKQZFURDDF-VDNOLGDPSA-N 755.877 3.526 0 50 KHAA O=C(NC[C@H]1CCCN1C(=O)NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cc(Cl)c(Cl)[nH]1 1875353354 PTSDQUXTLUQMLH-CQSZACIVSA-N 561.451 3.678 0 50 KHAA COc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2n1 2373904 OUJMDQSPXJEZAD-DQRAZIAOSA-N 500.967 3.945 0 50 KHAA COc1cc(CN(C(=O)CCn2ccc(C)n2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12456521 WYGVPROUGPTHKR-QFIPXVFZSA-N 525.675 3.674 0 50 KHAA COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1 68120928 MGGBYMDAPCCKCT-UHFFFAOYSA-N 580.759 3.766 0 50 KHAA investigational CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100722078 CDUTXCYNEZJVSE-PIJNJCDPSA-N 597.649 3.737 0 50 KHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCN(c6ccc(F)cc6)CC5)C4)c3C2=O)CCO1 104546180 SDFDJLRDHZMDAR-ZJSXRUAMSA-N 548.659 3.945 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc(C(=O)N5CCOCC5)cc4)C3)[C@@H]2CCCC(=O)N1 1857740483 PLSOTBPVPWMILJ-GYQMFFAXSA-N 580.770 3.579 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2987253 NIVQMOQOMNQKAS-BQKWAYIGSA-N 500.576 3.666 0 50 KHAA COc1ccc(OCc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2-c2ccccc2)cc1 8815926 CUZVOVYSOIWUQU-UHFFFAOYSA-N 501.568 3.932 0 50 KHAA COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1 13740975 PWIPORDFWDZCJG-NDEPHWFRSA-N 506.507 3.848 0 50 KHAA in-vitro O=C(Cn1c(=O)sc2ccccc21)OCc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21 19911908 GCSFWQCNLFGDGM-UHFFFAOYSA-N 506.561 3.788 0 50 KHAA CN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(N(C)C)cc3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1616113086 LWJMTRNIFQVYGM-IHLOFXLRSA-N 570.690 3.866 0 50 KHAA O=C1CCCN(C(=O)CCCCc2nc3ccccc3s2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(ccn2)NCCN1 1857741110 CTQZUAGXEMADLX-LJAQVGFWSA-N 655.825 3.712 0 50 KHAA COc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)cc1 14969843 PQLBPKRGSNLAIL-UHFFFAOYSA-N 520.630 3.982 0 50 KHAA O=C(O)c1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(O)c3C(=O)c3c(O)cc(C(=O)O)cc31)c1cccc(O)c1C2=O 28642721 JPMRHWLJLNKRTJ-SZPZYZBQSA-N 538.464 3.958 0 50 KHAA in-man,metabolite COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(OC)c5OC)CC4)c3C2=O)cc1 64053484 AFJVARUWIJYGLV-UHFFFAOYSA-N 501.583 3.831 0 50 KHAA CCCCC/C=C\C/C=C/C=C/C=C/[C@H](CCCCC(=O)O)SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O 64858096 OAAJIKJWVLPDPR-HJRVHRTQSA-N 609.786 3.806 0 50 KHAA in-vitro CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C 161888715 WOWDZACBATWTAU-FEFUEGSOSA-N 732.020 3.872 0 50 KHAA Cc1ccc(NC(=O)CN2C(=O)[C@]3(N[C@H](C)[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]43)c3ccccc32)cc1 169620714 SHKVOZPHCCIAOL-DXPBDYEMSA-N 573.447 3.736 0 50 KHAA COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 247946096 ZPFHMQCJOKYYND-VIJSPRBVSA-N 538.556 3.873 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2C[C@H](NC(=O)c3ccccc3)C[C@H]2C(=O)N1 1704330046 VADUKBURNRCUCV-KWTWOYQMSA-N 571.722 3.556 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1c3c(nn1C)CCCC3)CC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc-2oc1C 1775983776 BLVKNJLYNBXWAV-HHHXNRCGSA-N 640.741 3.540 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2oc(C)nc2C)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857704621 ZSXKQOXGEIPIFW-DEOSSOPVSA-N 623.682 3.799 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccccc4-n4cncn4)C3)[C@@H]2CCCC(=O)N1 1857741565 YMCGXSUFSRGPST-MPZQPJSYSA-N 534.705 3.688 0 50 KHAA Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850115 MGKOWZXHWRNYDR-UHFFFAOYSA-N 511.648 3.657 0 50 KHAA CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)N[C@@H]3CCN(c4ccccn4)C3)ccc2OC)cc1 2325874168 CKZKALZIOIYMIZ-HXUWFJFHSA-N 511.604 3.690 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 2063851 BLHLUAALQYKSLQ-UGUGFTGJSA-N 536.053 3.969 0 50 KHAA CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 4962910 QZJJDOYZVRUEDY-NRNCYQGDSA-N 560.728 3.723 0 50 KHAA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6227801 CKJRXXDEBZLIHU-WALVNQSHSA-N 544.629 3.977 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCCCCC3)N(Cc3ccc(OCc4ccccc4)c(OC)c3)C2)nn1 105429794 ZIRFVSOYHBTKPA-RSXGOPAZSA-N 547.656 3.871 0 50 KHAA CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](O)[C@H]4OC(C)(C)O[C@H]43)c2n1 206725924 GIHHRVYXULTCNA-FNOIDJSQSA-N 518.590 3.795 0 50 KHAA Cc1cccc(-n2cc(CNC(=O)C3CCN(C(=O)[C@@H]4Cc5c(F)cc(Br)cc5C(=O)O4)CC3)nn2)c1Br 2325836100 CQBGFIWEAKOLEA-QFIPXVFZSA-N 649.315 3.876 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 1141372 JHGWNPVJICDLMO-FQEVSTJZSA-N 509.506 3.697 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 150653772 CEHCYBDPJUBIFE-VCTRWQRLSA-N 700.789 3.566 0 50 KHAA biogenic COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089718 AWKGGKXJXWEZQJ-HXUWFJFHSA-N 505.527 3.570 0 50 KHAA CN1CC(=O)N[C@H]2CN(C(=O)CCc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952855998 ACHHEFZKYGLYDJ-URLMMPGGSA-N 556.663 3.514 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]1NC(=O)CN(C)C2 952865886 UXKFDWGTBXYLRV-QCDSWUKFSA-N 573.646 3.507 0 50 KHAA Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(C(C)C)cc1 8603455 NTKNEFUBKQARKT-UHFFFAOYSA-N 509.676 3.704 0 50 KHAA COc1ccc2nc(NC(=O)C(=O)[C@@H](C(=O)c3ccccc3O)[C@@H]3OC(=O)c4ccccc43)sc2c1 100742034 ACLGXRIJZFFEHK-NFBKMPQASA-N 502.504 3.929 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCN(C(=O)c2cnc(Nc3ccccc3)nc2)CCNC(=O)c2ccc(OC)c(c2)Oc2cc(F)cc(c2)CNC1=O 1857705257 ZUQCECZMVOLPMW-UIXXOBKNSA-N 812.900 3.839 0 50 KHAA Nc1ccc(-c2cn(Cc3ccccc3C(=O)N3CC(=O)N4CCc5ccccc5[C@H]4C3)nn2)cc1Cl 1875340777 RBQUOVYVTBNPSP-AREMUKBSSA-N 513.001 3.811 0 50 KHAA O=C(c1ccccc1-n1cccn1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 11912629 HAMQZWSWGTXFSH-UHFFFAOYSA-N 523.568 3.813 0 50 KHAA COc1ccc(OC)c2nc(N3CCN(C(C)=O)CC3)c(CN(C[C@@H]3CCCO3)C(=O)c3cccs3)cc12 12213138 ZAMDYXLEVRGCNP-NRFANRHFSA-N 538.670 3.803 0 50 KHAA C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 95561378 MNXGGTWKTCLFDT-RXGMZUDISA-N 528.642 3.519 0 50 KHAA biogenic,in-vitro CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 150655636 UXDPXZQHTDAXOZ-NVDOBZNYSA-N 705.839 3.593 0 50 KHAA endogenous,in-man CCN1CC(=O)N[C@H]2CN(C(=O)c3cn4cccnc4n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O 952862126 LVTRQVLGHPMTPU-YTMVLYRLSA-N 612.687 3.701 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(Cc2ccc(-c3cc[nH]n3)s2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O 1772703352 IAQCMXNGZXMYDL-HFZDXXHNSA-N 670.800 3.539 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc3scnc3c2)CCNC(=O)COc2cc(ccc2OC)C1 1775980684 HGEMMPOSLDDQCF-MGBGTMOVSA-N 636.771 3.744 0 50 KHAA O=C1CCc2cc(-c3csc(NC(=O)C(=O)N4CCC[C@@H](CNC(=O)Nc5cccc(F)c5)C4)n3)ccc2N1 2325872522 BECUEJFMOXNJCR-INIZCTEOSA-N 550.616 3.833 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC 2185626 WLKIECJOWOPIDL-ZEKHAJRLSA-N 542.613 3.658 0 50 KHAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCC2)C3=O)C1)N1CCN(c2ccccc2F)CC1 11788130 FOVUQJJUIDLFSF-HXUWFJFHSA-N 504.606 3.930 0 50 KHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 16448235 SJPYRZMHVPAUDW-UHFFFAOYSA-N 510.031 3.818 0 50 KHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)=O)c(OC)c1)C(C(=O)OCC(C)C)=C(C)N=2 101130691 CJRROSDYVQZAMI-FQKMCRJQSA-N 564.660 3.767 0 50 KHAA COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4[N+](=O)[O-])n3)cc1)CC2 150018222 OSOHHWSPWHATRT-UHFFFAOYSA-N 546.584 3.873 0 50 KHAA O=C1CN(Cc2ccc(-n3ccnc3)cc2)CCCCOc2cccc(c2)[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2N1 2100533536 UGORQCBTMYUDMJ-JSOSNVBQSA-N 564.690 3.595 0 50 KHAA CC(C)(O)CN1CCN(CCc2cn([C@H]3C[C@H]4CC[C@@]3(NC(=O)c3cc5c(F)c(Br)ccc5[nH]3)C4)nn2)CC1 2325830245 CPFLBSYMICPIHQ-RLDDGWBFSA-N 602.553 3.506 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(Cc1ccc3c(c1)CCO3)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356133879 JVTOZCQCDACNFI-IHMJZKOGSA-N 608.765 3.949 0 50 KHAA CCOc1c(Br)cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 959426 ZLEMSWSNIRXTRX-IBGZPJMESA-N 515.368 3.779 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2992342 XVLIOFNNYQUJHB-VFHYMGCCSA-N 514.603 3.969 0 50 KHAA O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 4552311 AIJAKDWIPKLHEV-SVBPBHIXSA-N 526.593 3.718 0 50 KHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 16248536 ZORYTAMLKBCMQG-UHFFFAOYSA-N 503.580 3.794 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)c(O)c2)c1O 253496464 DKQHPJYKYJOGOB-IBGZPJMESA-N 519.554 3.746 0 50 KHAA CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@]45CCN4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@@]3(O)C(=O)OC)C2)C1 257459695 JXLYSJRDGCGARV-AZOYBWRZSA-N 810.989 3.991 0 50 KHAA in-vitro COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2)C[C@H]1C 888089195 NYFNLDVKBUNNPO-YAUIYPALSA-N 563.994 3.839 0 50 KHAA Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1 1875351848 LGSAEZQBNGCCHE-GOSISDBHSA-N 549.605 3.666 0 50 KHAA O=C(Nc1cncc2ccccc12)[C@@]1(CNCc2cnn([C@@H]3CCS(=O)(=O)C3)c2)CCOc2ccc(Cl)cc21 2325820521 XUPGSFXHGWNLQS-SKCUWOTOSA-N 566.083 3.893 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OCC)c3)c(=O)n2[C@H]1c1cccs1 707225 NWCATMGOOWODBY-OXRZLYTFSA-N 596.468 3.569 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2916393 VBKDQAGVGZOXHO-OLROSQPISA-N 533.831 3.920 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)cc1[C@@H](NC(C)=O)CC2 150653555 YILSGAWENHRJCV-SHQBLQIYSA-N 642.753 3.863 0 50 KHAA biogenic COC(=O)[C@]12[C@@H]3[C@H]4[C@H]5[C@H]1C[C@@](O)(C/C=C/[Si](C)(C)C)[C@H]5[C@@]2(C(=O)OC)[C@H]4C[C@@]3(O)C/C=C/[Si](C)(C)C 247502616 FZMYMLQTAIMKJG-MWKNMDAVSA-N 532.826 3.960 0 50 KHAA CSCCNC(=O)[C@@H](C1CCN(CC2CC2)CC1)N(C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)CSC(F)(F)F 2325838896 CDZJJTSUKNNUNQ-DYESRHJHSA-N 584.771 3.951 0 50 KHAA Cc1cccc(C(C)C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682726 FERJFHJFXMAYGP-VWLOTQADSA-N 541.695 3.821 0 50 KHAA CCOC(=O)c1sc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C(=O)OCC)c1C 16361118 UIVINHALXGSXOB-UHFFFAOYSA-N 519.645 3.653 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)N3CCOCC3)c(=O)cc1[C@H](NC(C)=O)CC2 252532989 FQMZMMLPXKWZAA-ILBGXUMGSA-N 567.683 3.548 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@H](CC(=O)NC3CCN(CC(N)=O)CC3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443464 UPSHSXICKNKOGS-HFZDXXHNSA-N 649.741 3.896 0 50 KHAA COc1ccc(NC(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](Cc4ccccc4)c4nc(co4)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)c4nc(co4)C(=O)N3C2)c(C)c1 1857708414 SPVLXFFOANXEPP-NVVBLERKSA-N 740.818 3.820 0 50 KHAA Cc1cc(C)cc(OCc2ccc(C(=O)N[C@@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)c1 2802712 VREZYAOALYAHLB-AUSIDOKSSA-N 572.690 3.780 0 50 KHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1 23335220 GTDJOGZANHPKMR-UHFFFAOYSA-N 517.545 3.846 0 50 KHAA Cc1cc(C)n(CCNC(=O)c2ccc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)[nH]c2=O)n1 101740549 MPMNQWVQALTJID-UHFFFAOYSA-N 539.680 3.766 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CN(C)Cc3ccncc3)C[C@H]1NC(=O)CC2 1616116750 XQMFORVGCIJQSM-SXOMAYOGSA-N 544.652 3.563 0 50 KHAA Cc1cc(C)n(CCC(=O)N2C[C@@H]3c4cccc(c4)OCCCN(C(=O)c4cc5ccccc5o4)CCNC(=O)[C@H]3C2)n1 1875240470 UBUINRQZXBAMPS-IZLXSDGUSA-N 583.689 3.920 0 50 KHAA CNC(=O)C[C@H](NC(=O)c1ccc([C@H]2C[C@@H](OC)CN(C(=O)[C@@H]3CCCN3C(C)=O)C2)cc1)c1cccc(C(F)(F)F)c1 2325868640 DSRPXYZTIINBAD-KMQNXVAFSA-N 602.654 3.654 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)OCC)cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2992454 HPQIWJDHYPHYBT-CRCYZHLCSA-N 586.622 3.964 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 32617783 BGIXTUAOJRTZHU-IDQDRXHYSA-N 519.406 3.732 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cnc(C)nc3C)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616107493 BOXNBACKMFREER-IHLOFXLRSA-N 645.757 3.622 0 50 KHAA O=C(O)[C@H](Cc1ccc(Br)cc1F)NC(=O)[C@@H]1CCO[C@H]1c1cnn(-c2ccccc2F)c1 2325877244 MZSGLLKMXBJKQH-PBEJRMEISA-N 520.330 3.803 0 50 KHAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1ccccn1 14534712 WQNNLISSPXPLKW-UHFFFAOYSA-N 518.618 3.622 0 50 KHAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(N5CCCC5=O)cc4)CC[C@@H]32)cc1OC 14993423 NWUROVIXQWZKAC-VWNXMTODSA-N 505.615 3.526 0 50 KHAA COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225426189 OFDYUIDJOABOBZ-IZIIKQMZSA-N 534.609 3.609 0 50 KHAA biogenic COc1ccc(NC(=O)CNc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1 252527704 DELLPRZTPUKDNB-JOCHJYFZSA-N 577.634 3.931 0 50 KHAA CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)O 252693317 CBWJKXILXQCQBK-FXILAVBZSA-N 517.667 3.661 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccc4c(c3)OCCO4)CC[C@H]1OCc1cccc(c1)O2 952864648 YJNKJWNKIOGGFZ-WUFINQPMSA-N 601.656 3.651 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)C1CCN(C(=O)c3ccncc3)CC1)CCCCNC2=O 1857699666 YAEXAWDSMZJCDC-PGUFJCEWSA-N 728.847 3.553 0 50 KHAA CCc1nn(CC(=O)N2C[C@H](n3cc(-c4cccc(Cl)c4Cl)nn3)C[C@H]2C(=O)OC)c(=O)c2cc3sccc3n12 2325830352 GSKBEHKSDNTTKY-VLIAUNLRSA-N 600.488 3.854 0 50 KHAA Cn1cc([C@H](NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)c2ccc(F)cc2)cn1 2325850560 BKNJNMGUXYOBMJ-OAHLLOKOSA-N 515.748 3.890 0 50 KHAA Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 2870749 LBODUCIAUIUWGJ-RUZDIDTESA-N 528.590 3.643 0 50 KHAA NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 4006985 SOYMHPXPFITAFZ-UHFFFAOYSA-N 534.417 3.584 0 50 KHAA CCOc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)n1 215980062 BKKXTJSPNFZTMN-AOGFTHLWSA-N 584.581 3.848 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952856086 IOMFHOPNKLBOSG-XZWHSSHBSA-N 630.742 3.539 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)C2CCCCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2coc1n2 1857740374 GYWYZZDYYRPGBU-AZGAKELHSA-N 604.708 3.560 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCc3nc(-c4ccncc4)no3)C[C@@H]21 1875240945 KNELSZFEJZEFBJ-FCHUYYIVSA-N 555.591 3.628 0 50 KHAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 2867089 IXRSXEFQRZBQCX-ZDUSSCGKSA-N 504.410 3.808 0 50 KHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)[C@@H](C)c5ccco5)C4)c3C2=O)n1 12157464 KJXBVSUDGZLGEK-LEWJYISDSA-N 503.603 3.825 0 50 KHAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCN(C)CC2)CC1 102409778 FVSXBXMDLDFVMO-URLMMPGGSA-N 533.761 3.652 0 50 KHAA O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)Nc5ccc(C(=O)O)c(C(=O)O)c5)cc4C3=O)n1)C2=O 150349392 MYVDCRPNKKXKEY-UHFFFAOYSA-N 783.618 3.980 0 50 KHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1 225501491 MVHWAUFBIFDVFA-DEOSSOPVSA-N 502.011 3.843 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(O)c2)C[C@@H]1C 888089812 JMRFEJGSNZPXQL-DPEGQYJJSA-N 579.993 3.544 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccccc2F)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704319628 YUAYNESPMNIVDM-VRZLDORLSA-N 687.813 3.763 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CCC3CCC3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1857699481 QRLOFMKNSAZPNZ-VJSXAPQFSA-N 731.935 3.697 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1ccc2cccc(F)c2n1 2100533908 KWFZALOMRHXRPH-XZOQPEGZSA-N 562.642 3.566 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2671431 FYNVKMAQEJSRTM-UYUFHXMSSA-N 565.651 3.642 0 50 KHAA Cc1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1875256385 KFFWNSUQGNMVSC-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA Cc1nc(N2CCOCC2)sc1-c1nnc(N2CCO[C@@H](C)C2)n1Cc1cscc1C(F)(F)F 1875343297 HEQCUCUUITYBPS-ZDUSSCGKSA-N 514.599 3.900 0 50 KHAA O=C(c1cccc(Cn2ccc(C(F)(F)F)n2)c1)N1CCO[C@@H](c2cn(-c3ccc4nc[nH]c4c3)nn2)C1 2325853584 VTIAEUQLUPLURK-JOCHJYFZSA-N 522.491 3.621 0 50 KHAA COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)c3csc4ccccc34)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2 2356162500 LJQMNODTNOINIG-BDYUSTAISA-N 587.654 3.629 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2987224 GYDNNMCZXFMGBV-MZANGIHLSA-N 544.629 3.977 0 50 KHAA CCOC(=O)C1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1 8830846 IHTUQIPWEUKWSK-UHFFFAOYSA-N 504.583 3.926 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NCc3cn(C)nc3C)cc12 14744798 OPARFNOQJKFAAP-UHFFFAOYSA-N 504.591 3.695 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C 169748280 RJACXSRFJLSJEZ-UIJRFTGLSA-N 717.993 3.530 0 50 KHAA COCC[C@@]1(C(=O)NC2CCOCC2)CNC(=O)CCCN(C(=O)CCCc2c[nH]c3ccccc23)CCCNC(=O)COc2ccc(cc2)C1 1875240354 BCDHKYNPJVZKQP-KDXMTYKHSA-N 703.881 3.675 0 50 KHAA C[C@@H](OC(=O)c1ccc(NC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1875352231 YCYLSCXMSBFCJC-CQSZACIVSA-N 546.399 3.533 0 50 KHAA Cc1c(C(=O)N2CCCCOc3cccc(c3)[C@H]3CN(C(=O)c4ccc5ncsc5c4)C[C@@H]3NC(=O)C2)cnc2ccnn12 2100533212 GBIGQXZSRCHHTO-VPUSJEBWSA-N 609.712 3.687 0 50 KHAA O=C([C@H]1COc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 19731597 UOAAOVFYCZPOLT-MUUNZHRXSA-N 514.626 3.614 0 50 KHAA Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)NC[C@@H]3CCCO3)CC2)ccc2c3c(c(=O)oc12)CCCC3 245327768 QUSYSPGCWRPBLF-ACRUOGEOSA-N 510.631 3.577 0 50 KHAA Cc1oc2c(c1C(=O)N1CC[C@@H]3OCc4cccc(c4)Oc4cncc(c4)C(=O)NCCCC(=O)N[C@H]3C1)C(=O)CCC2 952864165 YIVHPFVAFCHEKH-AHWVRZQESA-N 586.645 3.734 0 50 KHAA Cc1nc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@@H]3C2)cs1 1616068498 GRERUAORASARNK-RSXGOPAZSA-N 548.665 3.565 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(ccc1C)C(=O)N[C@@H]1[C@H]3CC[C@@H]1CN(C2)C3 1704319421 WBRBSEXCFNDMEM-NEEULUBSSA-N 517.630 3.597 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CN2CCCC2=O)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1857705593 NPXNETVHYJGTHQ-DQEYMECFSA-N 693.896 3.882 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cc3nc(C)cc(C(F)(F)F)n3n1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533717 WYYFCUWHUDTDBQ-VWLOTQADSA-N 704.710 3.697 0 50 KHAA Cc1nc(Cl)ccc1Cn1cc([C@H]2COCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccc(Cl)s2)nn1 2325843202 YPTOUXVYSXAPBU-ZWKOTPCHSA-N 535.457 3.603 0 50 KHAA CC(=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 5239369 GCZABPLTDYVJMP-GFXAMXPBSA-N 504.491 3.583 0 50 KHAA biogenic COc1ccccc1CCN1C(=O)c2cccc(N3CCC(C(=O)NCc4csc(C)n4)CC3)c2C1=O 12100087 XIOLAUSRTQGNKU-UHFFFAOYSA-N 518.639 3.832 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 43759522 JEMOPHGVTPVTLA-IDQDRXHYSA-N 517.390 3.640 0 50 KHAA COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](CC2=c3ccccc3=NC2)NC(=O)c2ccccn2)c(OC)c1 64859438 ZQAPBXGGAPWCDF-WJOKGBTCSA-N 586.696 3.869 0 50 KHAA in-vitro CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 95929260 UFPFGVNKHCLJJO-SSKFGXFMSA-N 500.640 3.850 0 50 KHAA investigational COc1ccccc1C(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2OC)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1OC 101136896 GDOCPQULOBIKRA-ACXCVDCASA-N 594.569 3.608 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5)o4)[C@H]3SC2)s1 150385888 CORSGIMRKGJABE-DYESRHJHSA-N 623.532 3.926 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2cc(OC)c3c(c2OC)OCO3)c1O 253496487 GNTDPIZZCNCAPK-QGZVFWFLSA-N 598.605 3.661 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cncs3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616108624 NEAPKECVIXOHHG-FTJBHMTQSA-N 622.744 3.671 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccccc2)CC1=O 2356136640 CQIUNSKWCFXRDT-HKBQPEDESA-N 518.702 3.621 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2cc(-c3ccccc3)on2)CC1=O 2356139458 YAIYYUFAXZZFIV-UUWRZZSWSA-N 599.732 3.917 0 50 KHAA CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 1122792 LMIPTAJWAUJYMX-UHFFFAOYSA-N 509.628 3.654 0 50 KHAA COC(=O)C[C@H](c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O 263586805 YEENOBDAEQKHKL-NRFANRHFSA-N 577.586 3.731 0 50 KHAA biogenic CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2c(C)nn3c(C)cc(C)nc23)CCNC(=O)COc2ccc(cc2OC)C1 1857700449 UWIUPVUOJBTNPJ-BHVANESWSA-N 678.831 3.739 0 50 KHAA CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1857801097 HLBDEIQKPVIENA-YJWDFKAOSA-N 602.976 3.575 0 50 KHAA CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 1144785 ZSISHHZBYGXLPD-UHFFFAOYSA-N 508.021 3.570 0 50 KHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OC 2949095 IEJIJGHYYKEITJ-LMTOTAIGSA-N 542.613 3.658 0 50 KHAA Cc1ccc(S(=O)(=O)NCCCC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC2CCCCC2)cc1 13764486 BKIRSHGSTWSTHL-RUZDIDTESA-N 535.732 3.548 0 50 KHAA O=S(=O)(c1cccc(F)c1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19866531 SNBDPSSHSICAQS-UHFFFAOYSA-N 524.662 3.771 0 50 KHAA CCCCC/C=C\C/C=C\C=C/C=C\[C@H](SC[C@@H](N)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)OC 27645366 PVGJCQKBOXAJIF-MDPGNMDUSA-N 510.697 3.516 0 50 KHAA in-vitro COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2cccc(F)c2)cc1 170618134 SXMGFSQHPNWMIK-QHCPKHFHSA-N 503.577 3.746 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(F)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496466 FELKENYSDCMHEK-IBGZPJMESA-N 542.560 3.715 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(OCCN3CCCC3=O)cc2)C[C@H]1C 888088802 ROYZEVDAOUZXPT-MXXCRXJNSA-N 691.137 3.840 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1ccc3nc[nH]c3c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857700692 JYVCPZFZQVQRND-HMIHYJCBSA-N 747.901 3.968 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)Cc2cc(F)cc(F)c2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356137912 AHQIVIAHPQTLLM-NRFANRHFSA-N 602.642 3.684 0 50 KHAA COc1ccc(CN2CCN(C(C)=O)CC2)cc1OC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1 20255789 QRHDYMOPNWPEPN-UHFFFAOYSA-N 533.591 3.991 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100838373 FIWBQEPTJVYDJV-CRCYZHLCSA-N 580.659 3.530 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCCC(C)C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 100839405 GSLKNZJIQYHSGY-MKWGYRPRSA-N 536.650 3.850 0 50 KHAA CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@]4(C(=O)N(Cc5ccccc5Cl)c5ccccc54)[C@H]3C2=O)cc1 230022128 RJCXHRKTFLCZRJ-MOOFCHRGSA-N 528.996 3.838 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2conc2-c2ccccc2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772706736 XONIGGZMFBNVAJ-SGQICDRISA-N 728.851 3.692 0 50 KHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3cn(C)nc3C)c2=O)=N1 653694 HANXVFDKKPDYDJ-RQLGBQGVSA-N 504.015 3.569 0 50 KHAA C/C(=C\[C@@H](O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 33831351 MIWGXXQCEDNROQ-UZOYOLKESA-N 516.675 3.843 0 50 KHAA CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)c2ccccc21 100857938 ZCXYXKASNCJPGG-MYXKAAJQSA-N 541.654 3.777 0 50 KHAA COc1ccc2c(c1)[C@@H]1CN(C(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)CC[C@H]1N2 247964508 RQHUJPUEXQLHJP-WIIGKZCBSA-N 536.632 3.701 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)Cc3cccnc3)C[C@@H]1NC(=O)CC2 952865303 WCFVTFDCOBIDOL-LOSJGSFVSA-N 501.583 3.674 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2cncc(Cl)c2)CCCCNC(=O)[C@@H](C)NC1=O 1704322928 QGVUWCTUXMFFTM-XGJRVREISA-N 675.230 3.664 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)c3ccc(N4CCCC4=O)cc3)Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)CN(CC3CC3)C(=O)[C@@H](C)NC2=O)cc1 1772713126 FCXDLPCINVLYQV-ZDKLMJCJSA-N 808.977 3.557 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@H](NC(=O)c1oc(C)nc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857698732 GJEKOTIYPVZOAT-JKAXMSHYSA-N 726.879 3.697 0 50 KHAA O=C1CC[C@@H](N2C(=O)c3cc(F)c(N4CCN(C(=O)[C@H](Cc5ccccc5)Cc5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1 2325899648 PKUUJTCZDVYHIF-AJTFRIOCSA-N 617.077 3.631 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 6229153 HACRLWPQUWHXMO-JOCHJYFZSA-N 536.591 3.975 0 50 KHAA CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 245235673 NARPJTZOCATBAH-FKEHITKOSA-N 589.696 3.594 0 50 KHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1 253488210 ZNUNINODJIXIFE-JPPUBGEISA-N 554.990 3.914 0 50 KHAA CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1 1775937454 HCDAVCLCBXIYPW-QGZVFWFLSA-N 527.426 3.594 0 50 KHAA COc1ccc(C(=O)N2CCN(CCOc3ccccc3C(=O)OC(C)(C)C)CC2)c(OC)c1OC 1875313394 MOUWTFOFITWJRV-UHFFFAOYSA-N 500.592 3.505 0 50 KHAA CC(C)(C)OC(=O)N1CC(c2csc(NC(=O)c3nc(=NCc4ccco4)[nH]cc3Br)n2)C1 1875351462 WZQXYCQOSZGKJO-UHFFFAOYSA-N 535.424 3.909 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2cn(C)c3ccccc23)CCCOc2cccc(c2)-c2nccn2CCNC1=O 1940195772 LNBJKGBUSZAXJR-HHHXNRCGSA-N 570.694 3.614 0 50 KHAA O=C1CC[C@@H](C(=O)N2CCCCN(c3ncnc4ccsc34)CCCn3ccnc3-c3cccc(c3)OCC2)N1 2356133847 HKOLGBWZZJQACN-DEOSSOPVSA-N 559.696 3.731 0 50 KHAA C[C@H](C(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 1148718 ZEDPGEZUYHDTIO-GOSISDBHSA-N 517.629 3.668 0 50 KHAA O=C(CCS(=O)(=O)CCSc1ccc(Cl)cc1)NCNC(=O)CCS(=O)(=O)CCSc1ccc(Cl)cc1 4018742 IYCWIDWVKPWVCT-UHFFFAOYSA-N 627.659 3.678 0 50 KHAA Cc1cccc(C)c1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C1=O 13959436 ONHOSMOWWQDRKT-HYZYYIOASA-N 506.566 3.975 0 50 KHAA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)c(Br)cc1OCC(=O)O 16362925 NQTFUXVPNFFVMH-HXUWFJFHSA-N 520.405 3.661 0 50 KHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1 101019194 YYQUCAQZBCFRDJ-IZLXSDGUSA-N 538.604 3.656 0 50 KHAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1 150386910 MDNIZUUYPVBEHX-ZRKBJOGQSA-N 865.084 3.520 0 50 KHAA CCNc1nc(C)c(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)s1 952857543 WMFZAOFQQDGJFB-BJKOFHAPSA-N 577.707 3.986 0 50 KHAA O=C(NCc1nc(O)c2c(n1)CCOC2)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302385 NXZYRFUCCIKHTF-DEOSSOPVSA-N 506.434 3.759 0 50 KHAA CC[C@@H]1CNC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N(c2cccc(C(F)(F)F)c2)CC=CCC[C@@H](N)C(=O)N1 2325888489 XYSRYOGSDCKKRR-WIYYLYMNSA-N 573.037 3.856 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1775964701 GTZJXEKBDFHJCO-ZIBKNMLNSA-N 654.621 3.521 0 50 KHAA Cc1cc(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](CC(C)C)NC(=O)Cn3nc(CC4CC4)nc3[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)NC2=O)nc(C)n1 1857699220 IMZGSILVYOGYDD-PKYQSONBSA-N 749.917 3.507 0 50 KHAA Cc1ccc2nc(-c3ccccc3C(=O)N3CCN(Cc4cn(Cc5ccc(F)nc5Br)nn4)C(=O)C3)[nH]c2c1 2325847459 IWRAGVWBSURWLS-UHFFFAOYSA-N 603.456 3.959 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)c1nc(cs1)C(=O)N[C@H](Cc1ccccc1)CN(C(=O)c1onc3ncccc13)CC(=O)N[C@H]2C(C)C 2356139912 MIYWCLWZLHOQGT-JYMRHQFYSA-N 670.752 3.777 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Br)cc2)cc1 1148352 YRRDABXKLOAGMJ-UHFFFAOYSA-N 566.499 3.987 0 50 KHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 16699932 TYVMSLVNPXJMGO-LBKCIFGTSA-N 506.624 3.986 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(Cc3cc(C4CCCCC4)no3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 952864045 KSHUUKBFZFQCPT-KYJUHHDHSA-N 589.693 3.898 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1csc3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)Cc3cn(C)nc3C)C[C@H]21 1940196405 JAJKPQJUWPWIHJ-FTJBHMTQSA-N 615.756 3.778 0 50 KHAA COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1Cl)n2CC(=O)O 2325893121 VKZXTRRKOQFSRY-UHFFFAOYSA-N 504.870 3.667 0 50 KHAA Cc1ccc(S(=O)(=O)n2cnc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1 2516899 PHAKSHNECOECCD-SANMLTNESA-N 531.590 3.963 0 50 KHAA CCOC(=O)N1CCC(NC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)CC1 2884931 FXHPWQXMYBONMJ-FXAWDEMLSA-N 525.528 3.911 0 50 KHAA CCOC(=O)c1cccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)c1 9019193 QOWNEECSMAEHNH-UHFFFAOYSA-N 526.590 3.554 0 50 KHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(O)c(Br)c1Cl 59630742 XTNQQVHYAQVSPI-QGZVFWFLSA-N 524.755 3.870 0 50 KHAA CCOC(=O)Cc1csc(NC(=O)[C@H](Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)n1 252540183 OVHLXQDNXUCYJG-RNWIMVQKSA-N 652.770 4.500 0 50 KHAA COCC1(C(=O)N2CC(=O)N[C@@H](CC(C)C)c3nc(cs3)C(=O)N[C@@H](Cc3ccccc3)c3nc(C)nn3CC(=O)N[C@@H](C(C)C)C2)CCC1 1704321392 MDUQFCIZRYGOSX-HZFUHODCSA-N 706.914 3.760 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)Cc1coc3c(C)c(C)cc(C)c13)CCCNC(=O)[C@@H](C)NC2=O 1704321442 OVCMLTBRRXJVPQ-XMMPIXPASA-N 600.720 3.937 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccc(-n3cnnc3)cc2)CCCNC(=O)c2csc1n2 1772817850 UKVOWOXGEHULDI-SVEHJYQDSA-N 697.847 3.983 0 50 KHAA Cc1cc(C(=O)N2C[C@@H]3c4cccc(c4)OCCCCN(CC4=Cc5ccccc5OC4)CC(=O)N[C@H]3C2)no1 2100533084 ZAXWPZWMTDFIKE-IAPPQJPRSA-N 542.636 3.658 0 50 KHAA CC(C)CCN1CC(=O)N[C@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccc(-n3ccnc3)cc2)CC1=O 2356134646 WHZHEMIHZGKTKF-UMSFTDKQSA-N 584.765 3.807 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97962756 KIILUPQAHLQZDF-PBAWISNSSA-N 623.687 3.649 0 50 KHAA COc1cc2ccc1Oc1cccc(c1)CO[C@H]1CN(C(=O)Cc3csc(C)n3)C[C@@H]1NC(=O)CN(C1CC1)C(=O)CC2 952863788 DATHZMUEGZQEKN-WNJJXGMVSA-N 604.729 3.645 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(C(=O)c2ccc(-c3cnco3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100533400 NLHAROLUUNXEEQ-HHHXNRCGSA-N 584.677 3.777 0 50 KHAA CCOc1cc(/C=c2\s/c(=C/C(=O)C3CC3)n(CC(=O)Nc3ccc(Br)cc3F)c2=O)c2c(c1)C[C@H](C)O2 2325832410 HCSPFMDYKLDQGK-BMMPZCMUSA-N 601.494 3.761 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 2189849 ZBYSUTJQHBROFX-GMPUOFRTSA-N 500.576 3.666 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2671429 FYNVKMAQEJSRTM-IECPXTFPSA-N 565.651 3.642 0 50 KHAA COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc(OC)c1OC 100839228 DZCFGOCLLAXXSL-PZDOZLBDSA-N 528.652 3.522 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 101024492 IMXNYBRAKQLBOP-XSZPGNIMSA-N 534.634 3.640 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)C2CCN(C3CCCC3)CC2)CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817446 MCUKESRVMWEEED-YZNIXAGQSA-N 675.856 3.885 0 50 KHAA O=C1CN(C(=O)c2cc3ccccc3s2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1 1857740393 HSPIGVQMOAJOOO-MHZLTWQESA-N 637.766 3.699 0 50 KHAA COc1cc(CNCCCN2CCOCC2)c(Br)cc1OCC(=O)Nc1ccccc1C 13153138 SMZZOEAOXPKOON-UHFFFAOYSA-N 506.441 3.596 0 50 KHAA O=C(c1cncs1)N1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952857753 XANAPNPLEKKFTO-IGKIAQTJSA-N 512.595 3.589 0 50 KHAA COc1cc2ccc([C@@H](C)NC(=O)C(=O)N=c3cc4n([nH]3)CCCN(Cc3ccccc3)C4)cc2cc1OC 1875351843 LCLWHWIYDWNFQE-HXUWFJFHSA-N 527.625 3.697 0 50 KHAA COc1ccccc1CCC(=O)NC[C@@H](C)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 23363066 WQJNMXBIZXGMQY-XMMPIXPASA-N 502.659 3.924 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100838232 YVIFCVZWCUUTAM-MIUGUJGPSA-N 584.650 3.921 0 50 KHAA COCCN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)c3cc4c(Cl)cccc4[nH]3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 952865381 PNGNKITWQVFCBX-IFQILLIUSA-N 771.315 3.672 0 50 KHAA CCOC(=O)[C@@]1(CC2CC2)CNC(=O)CCCN(Cc2cccc(-n3cccn3)c2)CCNC(=O)COc2cc(ccc2OC)C1 1857696491 CUCZNUPDAYZLIR-PGUFJCEWSA-N 631.774 3.680 0 50 KHAA O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N[C@H]1CCN(c2cc(Br)cc(C(=O)O)c2)C1=O 1875351145 MHTAGGAXUPAUNW-IBGZPJMESA-N 585.411 3.647 0 50 KHAA O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)[C@H]1CCCc2sc(=Nc3ccccc3)[nH]c21 1875351494 YCMAPCHELDYYII-GGAORHGYSA-N 597.763 3.979 0 50 KHAA O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325833499 KPXJFYXJJZUKJU-RUZDIDTESA-N 617.493 3.685 0 50 KHAA Cc1cccc(C)c1NC(=O)C(=O)N1CCC[C@H](N2CCN(C(=O)C3CC(c4ccc(OC(F)(F)F)cc4)C3)CC2=O)C1 2325843556 ILPSNLSWGOYPSX-VHYCJAOWSA-N 600.638 3.996 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)c3cscn3)C[C@H]1C(=O)NCc1nc-2oc1C 2356135219 UJVYKBZGTIQJSR-UGKGYDQZSA-N 603.657 3.575 0 50 KHAA Cc1c(NC(=S)N[C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872936 JMGSBDXQZMZTIB-IBGZPJMESA-N 512.850 3.897 0 50 KHAA COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl 9892444 JQNYIFLYCFSCLC-OAQYLSRUSA-N 515.954 3.902 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(Br)cc5)o4)[C@H]3SC2)s1 150385893 CORSGIMRKGJABE-LAUBAEHRSA-N 623.532 3.926 0 50 KHAA CC(=O)N[C@@H]1[C@H](Sc2nc3ccccc3n2CCCOc2ccc(C)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 252444428 YTNHQTQZPXDSME-MYOTWTRRSA-N 627.716 3.562 0 50 KHAA COc1ccc(CCOc2ccc([C@@H](CC(N)=O)c3oc(CN4CCCCC4)cc(=O)c3O)cc2OC)cc1 253412987 SQSPPPPLGGETKD-XMMPIXPASA-N 536.625 3.977 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cccc4nccnc34)C[C@H]1NC(=O)CN(C)C2=O 1615708284 UNACRPYWWMGMOX-SXOMAYOGSA-N 565.630 3.732 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)Cc2cc(F)cc(F)c2)CCNC(=O)COc2ccc(cc2OC)C1 1775980163 WACKLQRZEQJHPB-UMSFTDKQSA-N 645.744 3.978 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)C1CCOCC1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857706222 LEYAWNZUBGWASO-CMVGPNDKSA-N 757.885 3.513 0 50 KHAA CN1C(=O)COc2ccc(C(=O)N3C[C@@H]4c5cccc6c5OC[C@]4(CNC(=O)CCc4cccc(c4)O6)C3)cc21 1857725636 GTNUYTMVEKWGEQ-IPBJYNAHSA-N 539.588 3.515 0 50 KHAA CCN1CCN(C(=S)c2cc(I)c(OCC(=O)Nc3cccc(C)c3)c(OC)c2)CC1 59895792 CXCJIXXITVFURC-UHFFFAOYSA-N 553.466 3.939 0 50 KHAA CC(C)c1cc(C(=O)N2C[C@@H]3NC(=O)c4ccc(Cl)c(c4)OCCCn4cc(nn4)CO[C@H]3C2)cs1 952862836 MDMRHYKDJZDADA-UNMCSNQZSA-N 530.050 3.739 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCc3scnc3C)CC[C@H]1OCc1cccc(c1)O2 952864540 JVVYVAAJOVZMDS-RRPNLBNLSA-N 592.718 3.963 0 50 KHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2nnc(O)c3ccccc23)c1 952961837 MOKPBDXVAPIPHP-UHFFFAOYSA-N 540.985 4.000 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(CC[C@@H]3CCS(=O)(=O)C3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772816678 AAXJKCSANFXFII-RUZDIDTESA-N 693.819 3.973 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H]2COCCN2C)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818875 ZUGVNCYWKOYANK-VBOOUTDYSA-N 695.912 3.590 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCNC(=O)c3cc4ccccc4[nH]3)CCN(Cc3ccccc3)CC2)o1 1776111633 IISRXTWCWMGHHH-UHFFFAOYSA-N 542.636 3.605 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(Cc2cccnc2)CCNC(=O)COc2ccc(cc2OC)C1 1857702250 FZFQNJVVUQTVAX-YTTGMZPUSA-N 582.742 3.526 0 50 KHAA C[C@H]1CN(c2cccc(CN(C)C(=O)NCc3cc(C(F)(F)F)ccc3N3CCN(C)CC3)c2)S(=O)(=O)C1 1875334413 NAGBXVIWFZSQJI-IBGZPJMESA-N 553.651 3.585 0 50 KHAA CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1 644072 FKQXGAXBQYVZAO-UHFFFAOYSA-N 502.658 3.739 0 50 KHAA CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 9226907 GDDDCBNANGHVSD-IBGZPJMESA-N 507.678 3.923 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccccc1OC 100185861 HGTIQWVEUSAMIN-XSZPGNIMSA-N 544.585 3.765 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2 225413825 GRTCNAVLWUHNKF-KLNOSBNDSA-N 547.652 3.603 0 50 KHAA biogenic CN1CC(=O)N[C@H]2CN(C(=O)c3cccc(O)c3)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952865283 OPPVIESGMDCIMM-WUFINQPMSA-N 543.620 3.505 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccccn3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865477 YNSUGRBODZJEGB-URLMMPGGSA-N 616.715 3.610 0 50 KHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCNC(=O)Cn4nc(-c5ccccc5)nc4[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)c4cc(on4)C3)c2)n1 1772714179 DPSQDTRIJNSMNZ-SUYBVONHSA-N 720.835 3.589 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)Cc1ccc3c(c1)OCO3)CCCCNC2=O 1857703590 OAZLYBIFKDAIRD-UUWRZZSWSA-N 674.751 3.577 0 50 KHAA COCC[C@]1(C(=O)NCc2ccc(-c3ccccc3)cc2)CNC(=O)CCCNCCCNC(=O)COc2ccc(cc2)C1 1875242275 QMXPRQMEHOEPIY-PGUFJCEWSA-N 600.760 3.620 0 50 KHAA COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC 1494210 NSMJEHGOMXSLCW-UHFFFAOYSA-N 519.575 3.878 0 50 KHAA in-vitro O=C(c1cc(F)cc(F)c1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 8613405 WZFLPDAOUJRDGF-UHFFFAOYSA-N 502.543 3.819 0 50 KHAA C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 12380904 IYVXJVVIUYHDPF-FQEVSTJZSA-N 523.611 3.745 0 50 KHAA COc1ccc(C(=O)N(CCCN2CCCC2=O)Cc2cc3ccc(OC)cc3nc2N2CCOCC2)cc1 14978916 YLYNKXJKNUEXGK-UHFFFAOYSA-N 532.641 3.744 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1 100533238 MWOVKSYSAJGBLZ-GJFKPFFXSA-N 544.585 3.765 0 50 KHAA O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(O)CC1 299788160 SAXMRORRRREEPI-RBJSKKJNSA-N 559.677 3.877 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(C)nc3O)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1615711483 UFVHEGGNFNUKFR-IZLXSDGUSA-N 604.704 3.665 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccoc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616091393 FEEUEUQXCMQXRO-IZLXSDGUSA-N 605.688 3.808 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC(=O)N1CC2 1704321160 FTUHNQDPUUVMJX-HKBQPEDESA-N 599.688 3.628 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(Cc1c(F)ccc(Cl)c1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772816728 AERRKUWZSJIGRZ-VIZCGCQYSA-N 644.167 3.861 0 50 KHAA CCOC(=O)N1CCC(N2CCN(c3cccc4c3C(=O)N(Cc3ccc(Cl)cc3)C4=O)CC2)CC1 12573195 IXLYYXZDCBOHSN-UHFFFAOYSA-N 511.022 3.879 0 50 KHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 244773961 PJLKIVGZOCUNIT-FYVIMPCRSA-N 577.431 3.645 0 50 KHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2cnc3c(-c4ccccc4)cnn3c2)CCCN1 1875240785 ZNQSVYGQEPMVAT-RUZDIDTESA-N 510.642 3.789 0 50 KHAA O=C1NCCCN(C(=O)c2cccc3c2COC3)CCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@H]12 1875241465 DJBLZGNBLVNWRG-WDYNHAJCSA-N 581.669 3.549 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1sc(C(C)C)nc1C)CCCNC2=O 2356138230 JBZFFGSUEXURRY-VWLOTQADSA-N 611.769 3.652 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2058248 BDYVYHJHAHLIOO-OLROSQPISA-N 563.857 3.928 0 50 KHAA CN1CCCN(C(=O)CC[C@H]2CN(C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)CC1 102710961 FJPDGNLVUBEKST-QCENPCRXSA-N 547.763 3.750 0 50 KHAA Cc1ccc(C(=O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@@H]2OC(=O)c2ccc(C)cc2)cc1 169616238 NWSAPOVDIHNPRA-TYKILGCBSA-N 612.635 3.976 0 50 KHAA biogenic Cc1ccc2c(c1)OCCCn1cc(nn1)CN(Cc1nc(-c3ccccc3)cs1)CCCNC(=O)[C@@H](C)NC2=O 1704316924 DUXUUIWFGJEUCU-JOCHJYFZSA-N 573.723 3.820 0 50 KHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1 59620810 APQVBXYXRQHBHU-UHFFFAOYSA-N 529.640 3.557 0 50 KHAA CCOC(=O)[C@@]1(CCC(C)C)CNC(=O)CCCN(Cc2cccnc2)CCNC(=O)COc2ccc(cc2OC)C1 1857702249 FZFQNJVVUQTVAX-JGCGQSQUSA-N 582.742 3.526 0 50 KHAA CCOC(=O)[C@]1(CCOC)CNC(=O)CCCN(C(=O)c2sc(C(C)C)nc2C)CCCNC(=O)COc2ccc(cc2)C1 1857706360 HAFNOKQQJAOGHR-YTTGMZPUSA-N 630.808 3.641 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccccc5Cl)o4)[C@@H]3SC2)s1 2799932 VLNDJOCMVMIVQR-UWJYYQICSA-N 579.081 3.816 0 50 KHAA Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccc(C(=O)NC3CCCCC3)cc21 8596187 LYBXVHKUQJDTJZ-UHFFFAOYSA-N 568.630 3.950 0 50 KHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O 100912263 UDDMYZRDULGDAK-UHFFFAOYSA-N 529.515 3.536 0 50 KHAA O=C(c1cccc(O)c1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952864477 IFLSJPJLNXZYEQ-BHBYDHKZSA-N 521.577 3.838 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)CCO)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772818041 WZHRSWCQZKFTQT-GOTSBHOMSA-N 640.832 3.642 0 50 KHAA O=C1CN(C(=O)c2cccc(C(F)(F)F)c2)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccc(n2)NCCN1 1857740693 VEDCWCGTGHBOEH-MHZLTWQESA-N 649.674 3.503 0 50 KHAA CC(=O)c1cccc(S(=O)(=O)N2CCC(c3ccccc3)(c3nc(CC4=CCOCC4)no3)CC2)c1 2325849879 CYLOFAGEAKIOQW-UHFFFAOYSA-N 507.612 3.932 0 50 KHAA CCC(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N1CCOCC1)C[C@@H]1COc2ccccc2O1 14994891 VSRUBZZNTMPXMB-HXUWFJFHSA-N 507.587 3.667 0 50 KHAA COc1cc([C@@H]2[C@H](C(=O)OCc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)OCc2ccccc2)ccc1O 245238270 IFDAJMORJMNCKW-LCQQBMRFSA-N 518.562 3.927 0 50 KHAA 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)OC[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 257347527 KEOITPILCOILGM-NRXYCZNQSA-N 750.967 3.521 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccccc3N3CCOCC3)CC[C@H]1OCc1cccc(c1)O2 952863275 DERWHIBQBKDPFP-XDFJSJKPSA-N 628.726 3.716 0 50 KHAA COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 2873098 YDXOKZSXXPDBRG-UHFFFAOYSA-N 500.960 3.896 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 229606641 IIPXIDATKIXOBE-KCXPTXFHSA-N 504.743 3.673 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2cccc3nccnc23)CCCCNC(=O)[C@@H](C)NC1=O 1704322860 LHASPUZBNLVIBY-SJHFQCKASA-N 691.833 3.559 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1cc[nH]c1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1875240428 SAICUDZZECGPIJ-UHFFFAOYSA-N 513.598 3.743 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1csc3ccccc13)CCCNC2=O 2356135042 NGMZWHZZVSECOW-NDEPHWFRSA-N 604.733 3.978 0 50 KHAA Cc1cccc(C(C)C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682727 FERJFHJFXMAYGP-RUZDIDTESA-N 541.695 3.821 0 50 KHAA COc1cc(CCN2C(=O)c3cccc4cccc(c34)C2=O)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1OC 59732050 XUOQXQCRWLCFHH-UHFFFAOYSA-N 586.670 3.602 0 50 KHAA CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 263585490 JFPGPDNMQHAWII-GSZYCOFVSA-N 656.780 3.999 0 50 KHAA biogenic COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2cc(Cl)ccc2OC)cc1OC 833263 MOTQZDNDCHQBRB-UHFFFAOYSA-N 504.992 3.878 0 50 KHAA CCc1cccc(N2C(=O)N(CC(=O)NCc3cccc(OC)c3OC)c3ccccc3S2(=O)=O)c1 8608673 QWGMNIVCFPULFP-UHFFFAOYSA-N 509.584 3.718 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c2ccccc21 9137907 PHRKHOCXTCXDIV-RKKARLDVSA-N 521.664 3.623 0 50 KHAA O=C1CCCN1CCCN(Cc1cc2cc3c(cc2nc1N1CCOCC1)CCC3)C(=O)c1cncs1 12243963 WMEIODOZYFDEOD-UHFFFAOYSA-N 519.671 3.672 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCc3cccc(O)c3)cc12 14742626 RFVHCWKPKHTPGS-UHFFFAOYSA-N 518.570 3.977 0 50 KHAA Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(COc3cnn(C(C)(C)C)c(=O)c3Cl)cn2)cc1 208359276 ZMOVXQCIZLSAFL-UHFFFAOYSA-N 552.049 3.735 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)Cc2ccccc2C(F)(F)F)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775979618 XLTJTKGOCRFMSU-LGGPFLRQSA-N 658.722 3.783 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCN(Cc1ccc3c(c1)OCCO3)CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC2 1857705389 FQEWVYFJCVCFIA-MUVVOIGYSA-N 731.847 3.555 0 50 KHAA CC(=O)Nc1cc(C(=O)N2C[C@H](C)N(Cc3cn([C@@H]4CCc5c(F)cccc54)nn3)[C@H](C)C2)ccc1C 2325853597 WBCKQDYBHKKUHZ-VXLXPWSCSA-N 504.610 3.955 0 50 KHAA Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)O)C(C)C)ccc12 257373298 UVFAEQZFLBGVRM-WUPCUQSLSA-N 763.889 3.540 0 50 KHAA CCc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)C2CCC2)CCCNC(=O)CCc2ccc(c(OC)c2)O3)cc1 1704326588 IGLWVEGXNHIDBE-KYJUHHDHSA-N 632.802 3.897 0 50 KHAA Cc1cc(=O)c(O)c(C2(CC(=O)N[C@H](Cc3ccccc3)c3nc[nH]n3)CCN(Cc3ccccc3)CC2)o1 1776111275 KTKLMABQNITWGO-XMMPIXPASA-N 527.625 3.796 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](CC(C)C)COc1ccc(cc1)C[C@@H](NC(=O)c1oc(C)nc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1857706016 GJEKOTIYPVZOAT-KAEAKBMOSA-N 726.879 3.697 0 50 KHAA COCC(=O)N1CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2CN(C(=O)Cc2ccc(Cl)cc2)CC1 1875251649 IIPHBKCANHSWNK-XMMPIXPASA-N 682.218 3.697 0 50 KHAA O=C1C[C@H](Cc2ccc(NC(=O)C(=O)N3CCN(Cc4ccc(-c5cccc(Br)c5)s4)CC3)cc2)C(=O)N1 2325879175 KZQJKWKDPARQHC-FQEVSTJZSA-N 595.519 3.666 0 50 KHAA O=C(c1cccc(N2CCCC2=O)c1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 20917457 GRZZTMFEHHWLQF-UHFFFAOYSA-N 514.626 3.762 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)Cn3nc(C)cc3C)cc12 20998069 AZTAADMQBSPCFH-UHFFFAOYSA-N 519.602 3.724 0 50 KHAA CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(C(F)(F)F)c4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1 252517243 CTQDMRGLXMDJFY-BURNTYAHSA-N 531.874 3.881 0 50 KHAA O=C1CN(C(=O)c2cccc3nccnc23)CCCCOc2cccc(c2)[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2N1 2356161291 OKOMPHSCZIWRBX-IAPPQJPRSA-N 555.679 3.936 0 50 KHAA CCN1CCCCN(C(=O)c2ccccn2)CC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 2356162089 WZKLSYRLQDEAIU-HSZRJFAPSA-N 604.752 3.746 0 50 KHAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2)CC1)NC[C@H]1COc2ccccc2O1 102128077 RBCVDIIDPGPEJO-MHZLTWQESA-N 551.647 3.801 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1 252549419 RDVLNWVVJVTYLP-VVIOKTKKSA-N 666.797 3.653 0 50 KHAA COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415486 LQWABSVEWLSZLI-CRYYWNKWSA-N 507.495 3.753 0 50 KHAA biogenic CN1CC(=O)N[C@H]2CN(C(=O)c3cc4c(nc3O)CCCC4)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 952861899 DAERHUONRFISIL-XZWHSSHBSA-N 598.700 3.779 0 50 KHAA CC(C)Cc1cc(C(=O)N2CC[C@]34C(=O)N(CC(=O)NCCCOc5cccc(c5)[C@H]23)c2ccccc24)on1 952863418 FRPMFZCPBFZJFY-BHBYDHKZSA-N 528.609 3.644 0 50 KHAA Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875240909 ISZUDSQQTSNTFJ-HSZRJFAPSA-N 502.615 3.611 0 50 KHAA O=C(O)[C@@H]1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)[C@H]([C@H]2CCCO2)C1 1875343811 VIZPCAXWABMFPX-HYVNUMGLSA-N 543.461 3.796 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccccc1Cl 2281133 RIKMRUCNKWQIGP-MGSPXPDISA-N 541.025 3.776 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(C[C@@H]3COc4ccccc4O3)C(=O)CCn3ccc(C)n3)cc12 101029551 HDCBXNJULSHHCZ-XMMPIXPASA-N 587.677 3.852 0 50 KHAA O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCSCC1 200519726 YBPBIYSWCUUWSE-AZGAKELHSA-N 511.711 3.589 0 50 KHAA COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1 207531097 ZZWWXIBKLBMSCS-FQEVSTJZSA-N 569.636 3.953 0 50 KHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)[C@@H](O)COc1c(F)c(F)cc(F)c1F 214479799 ACTKTORWOBQIBN-JVPBZIDWSA-N 558.525 3.514 0 50 KHAA Cc1c(OCC(=O)NC[C@H]2CC[C@H](C(=O)NC[C@H]3CCCO3)CC2)ccc2c3c(c(=O)oc12)CCCC3 245327769 QUSYSPGCWRPBLF-NJDAHSKKSA-N 510.631 3.577 0 50 KHAA CCCc1cnc(C)nc1N1C[C@@H]2NC(=O)CN(CCOC)C(=O)CCc3ccc(OC)c(c3)Oc3cccc(c3)CO[C@H]2C1 952857670 QYTUAYDLJUQRRA-IZEXYCQBSA-N 617.747 3.850 0 50 KHAA Cc1nc(C)c(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)s1 1704316915 DRPUIAUOIQNTOV-YTUHQAJWSA-N 606.793 3.629 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2ccc3nc[nH]c3c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704324449 QXNDCXWMSNFKQJ-XANTYMJZSA-N 709.848 3.501 0 50 KHAA O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2865803 JACANVVSUAXRKO-UHFFFAOYSA-N 550.651 3.712 0 50 KHAA CNS(=O)(=O)c1cc(NCc2cc(OC)c3c(c2)OCO3)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14540315 BHMPCDOTPUOXRG-UHFFFAOYSA-N 509.584 3.685 0 50 KHAA CC(C)NS(=O)(=O)c1cc(NCc2cccc(-c3ccco3)c2)cc(C(=O)N[C@H]2CCCCNC2=O)c1 14745444 LOMIPWVFGYOAPZ-DEOSSOPVSA-N 524.643 3.644 0 50 KHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4nc5c(Br)cccn5n4)cc3C)cnc2c1 1875328773 MALHIHDAHONIHP-UHFFFAOYSA-N 520.347 3.961 0 50 KHAA O=C(N[C@@H](COc1ccccc1)c1ccccc1)c1ccc2c(c1)S(=O)(=O)N(C[C@@H]1CCCO1)C2=O 1875343730 SIHWPDXMTCMFER-UPVQGACJSA-N 506.580 3.560 0 50 KHAA O=C([C@H]1CCCN1C(=O)c1ccccc1OC(F)F)N1CCC[C@H]1c1cn(-c2ccc(Cl)cn2)nn1 2325843144 WXICZZICJLPFRI-RBUKOAKNSA-N 516.936 3.885 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cccc5c4OCCO5)C3)CN1C(=O)CC2 2356139395 XCFAZWWBBCXNLY-RELGLDOUSA-N 605.732 3.630 0 50 KHAA C[C@H](CNC(=O)c1ccc(S(N)(=O)=O)cc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 14951688 HRUWMGSKFOZWOM-OAQYLSRUSA-N 507.656 3.911 0 50 KHAA O=C(c1ccc(Cn2c(S)nc3ccc(N4CCOCC4)cc3c2=O)cc1)N1CCC(N2CCCCC2)CC1 38154849 CNGBQAJKFWONFX-UHFFFAOYSA-N 547.725 3.661 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150391650 GTZJXEKBDFHJCO-CKWNSANZSA-N 654.621 3.521 0 50 KHAA COCc1ccc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@@H]3C2)s1 1616115675 REIPPHUVRBENQX-RPBOFIJWSA-N 563.676 3.997 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)CCCc2nc(-c3cccnc3)no2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857708285 ZKWNUFNZSGRCTR-YTTGMZPUSA-N 677.766 3.877 0 50 KHAA N=c1nncc(-c2cccc(C(=O)OCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)c2)[nH]1 1875353480 UQVQDTAIWLVQSS-OAQYLSRUSA-N 502.918 3.732 0 50 KHAA COC(=O)C1(n2cc(-c3csc(C)n3)nn2)CN(C(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)C1 1875360583 IYSLWXXIXBWCTO-KRWDZBQOSA-N 503.584 3.555 0 50 KHAA Cc1ccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccc3)C2)cc1N1CCNC1=O 14534934 LJDVVCWWMNLSAQ-VWLOTQADSA-N 504.631 3.727 0 50 KHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc(N3CCOCC3)c3nonc23)c(C(=O)OC)c1C 59603091 RPIMEEFGNZHWPR-UHFFFAOYSA-N 532.648 3.507 0 50 KHAA CC(=O)Oc1cc(Cc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100470257 KJQRNCFSECOCEZ-XLMGMJJJSA-N 606.631 3.751 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C 252527547 CVOPJGXEVFAMOX-YDIMZXDKSA-N 594.753 3.900 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3c(C)nc4ncccn34)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616093147 SPDDDTIHAVUMBB-IZLXSDGUSA-N 628.730 3.607 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(CCCO)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772818101 ZUJNATDSKYAJLI-UHFFFAOYSA-N 605.688 3.531 0 50 KHAA COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cc(-c5ccccn5)[nH]n4)C3)CN1C(=O)CC2 2356135583 KXCVTUFMBXQAAX-ZBAJWAEMSA-N 614.747 3.644 0 50 KHAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 59608156 YHRMSCDQOMUQOP-UHFFFAOYSA-N 584.503 3.848 0 50 KHAA CCCNc1ncc(CN2CCCCOc3cc(ccc3OC)[C@H]3C[C@H](CNC(=O)C2)[C@@H]2CCCN23)cn1 1704324790 UGTZQFZQCPYYDB-DSNGMDLFSA-N 522.694 3.624 0 50 KHAA COc1cc2ccc1CNC(=O)C1(CCN(S(=O)(=O)C3CCOCC3)CC1)Oc1ccc(cc1)OCCNC(=O)c1ccc(OC)c(c1)O2 1772817946 KCRREVKOUDGKDY-UHFFFAOYSA-N 695.791 3.657 0 50 KHAA COCc1nc([C@@H](Cc2ccccc2)NC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)n[nH]1 1776111900 WKVAJVHLCDABHE-RUZDIDTESA-N 571.678 3.942 0 50 KHAA C[C@@H]1CCc2c(sc3nc(CCC(=O)O[C@H](C)C(=O)NC(=O)Nc4ccccc4F)nc(O)c23)C1 1875352232 YDJGMJGYOXJMLK-CHWSQXEVSA-N 500.552 3.873 0 50 KHAA O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@H]1CCCN(Cc2cn(-c3cc(Br)ccc3F)nn2)C1 2325843772 PBLOFCMWSATWJG-VZNQONPJSA-N 602.553 3.908 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(F)cc5Cl)o4)[C@H]3SC2)s1 2798183 KGENILPLYCDKQX-LAUBAEHRSA-N 597.071 3.956 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc(C)c(C)c5)o4)[C@@H]3SC2)s1 2802848 JYROKFSUCDZEHO-CVDCTZTESA-N 572.690 3.780 0 50 KHAA CCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 97950336 MAUPTGGBCOZDOP-UGUGFTGJSA-N 536.053 3.967 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(Cc3nccnc3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952865190 VAXLPDPNHUBNFA-XZWHSSHBSA-N 617.747 3.673 0 50 KHAA CCOc1ccc(Oc2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)N2CCn3cnnc3C2)cc1 1776004928 SBJGIXCEHMAFLN-UHFFFAOYSA-N 514.608 3.547 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 150397923 CHDXDSCZYMMXQW-YJADQXIJSA-N 626.428 3.825 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(=O)cc1[C@@H](NC(C)=O)CC2 253399661 DEHGZUUVVNBUTM-BDYUSTAISA-N 617.699 3.867 0 50 KHAA biogenic COc1ccc(CO[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](OC)CO[C@H](Sc4ccccc4)[C@@H]3OC)[C@H](OC)[C@@H]2OC)cc1 257356273 HEMGOLCDXSTGKQ-NJIHRVIVSA-N 564.697 3.919 0 50 KHAA O=C(CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCC[C@H]1CO 299793832 HNTRDWUUGNKNCS-FEVNIDIWSA-N 534.720 3.569 0 50 KHAA COc1cc(C(=O)N2CCOCCOc3ccc(cc3)[C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C2)ccc1F 1704335842 HJAXYLZSUMDJIJ-SSEXGKCCSA-N 564.610 3.877 0 50 KHAA O=C(c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100321001 VQCIIUNGPDNLBR-FIWMQIOPSA-N 504.542 3.541 0 50 KHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 226930519 XXIGMZDLNOQPQR-SUWCGCSTSA-N 531.204 3.643 0 50 KHAA Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1Cl)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O 245242235 NXKWLMKNJFUVHM-KABZJDOOSA-N 526.380 3.542 0 50 KHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc(OC)c(O)c2)c1O 253496437 AHGYTIJLXIIXCD-SFHVURJKSA-N 540.569 3.629 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3noc4c3CCCC4)CC[C@@H]1OCc1cccc(c1)O2 952864180 MIMOCRBUZWCECN-XCZPVHLTSA-N 588.661 3.794 0 50 KHAA COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)Cc3csc(C)n3)CCCNC2=O)N(C(=O)c2ccc(C)s2)C1 1704321445 OZIMKHPGIDSCAE-DQEYMECFSA-N 653.827 3.593 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CCN2CCCCCC2=O)CCCNC(=O)c2csc1n2 1772817828 SXFFOLZTDLOFQD-NGQVCNFZSA-N 693.896 3.882 0 50 KHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)cc1 872947 WOLRTYKJTDWYGN-HXUWFJFHSA-N 542.876 3.906 0 50 KHAA Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCOCC2)nc2ccc(I)cc2c1=O 1050622 UICLQODEBPGCQS-HNNXBMFYSA-N 535.407 3.638 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 8425002 OJXJFHGWKNZSAB-CXXDADJPSA-N 532.618 3.787 0 50 KHAA COCCNC(=O)CC[C@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 15002999 JSUDUFQVFRYGOS-AZGAKELHSA-N 529.125 3.904 0 50 KHAA Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2 114766975 PKQXLRYFPSZKDU-QFIPXVFZSA-N 540.137 3.943 0 50 KHAA CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 164543403 KUQWGLQLLVFLSM-QHPUHMHCSA-N 757.951 3.895 0 50 KHAA Cc1cccc(CN2CC[C@H]3OCc4cccc(c4)Oc4cc(ccc4C)C(=O)N(C)CC(=O)N[C@H]3C2)n1 952865774 VLSBXBQEOYJZRD-RRPNLBNLSA-N 514.626 3.852 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(Cc2ccc(F)cc2OC)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772817928 JNTXVFFQDSUBGL-KZFQQWRHSA-N 695.837 3.544 0 50 KHAA Cc1ccccc1C(=O)N1CCC(C(=O)N2CCCCN[C@H](c3ccccc3)CC(=O)NCCC2)CC1 2356162094 XHEFHPNSGYYLPM-MHZLTWQESA-N 504.675 3.697 0 50 KHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)cc2)cc1 1143844 HNOFLXIJMKFOGZ-UHFFFAOYSA-N 522.048 3.878 0 50 KHAA O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14749931 NJTQLQWELBUTFS-WIOPSUGQSA-N 504.606 3.637 0 50 KHAA O=S(=O)(O)c1cc(NS(=O)(=O)c2ccccc2)ccc1/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)O 29492403 YSGHGLXQMSKOSR-VAWYXSNFSA-N 650.734 3.952 0 50 KHAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(C)cc3C)C2)c1C(=O)OC 102662359 QKVKPSUSPBKJEK-UNMCSNQZSA-N 537.642 3.644 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(Cc3c(C)cnn3C)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616068795 QAEMKKNTUWOYEP-PXJZQJOASA-N 577.726 3.657 0 50 KHAA COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(C(=O)Cc3cccs3)CC(=O)N1CC2 1704322732 NZXRRAJDCNBGDT-GDLZYMKVSA-N 536.650 3.720 0 50 KHAA Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1)S(C)(=O)=O 1115375 LAHHQFFSASMKOM-UHFFFAOYSA-N 501.630 3.609 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 2182121 BQZGMLACNWMKLH-QCHPHUCNSA-N 510.637 3.537 0 50 KHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)cc2)c2cc(OC)c(OC)c(OC)c2)c1O 253496597 VQDFFFGJCWLQFV-LJQANCHMSA-N 540.569 3.542 0 50 KHAA Cc1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)cc1N1CCNC1=O 952858032 ZSDNPZIIIWZQSC-IGYGKHONSA-N 625.726 3.638 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ncoc3C)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952864906 SAQDUYDPZDJSKY-RRPNLBNLSA-N 620.703 3.511 0 50 KHAA COc1ccccc1-n1cc(C(=O)N[C@@H]2C[C@H]3C(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)N3C2)cn1 1704321990 AJJVLFOEXSYTGZ-FULWNQRVSA-N 667.811 3.750 0 50 KHAA COc1cccc2c1OCc1cn(nn1)CCCOc1cc(Cl)ccc1C(=O)NC1CCN(CC1)C2 1704322020 BZZVXXSOIVPPQQ-UHFFFAOYSA-N 512.010 3.696 0 50 KHAA COc1ccc(C(=O)[C@H](NC2CCN(Cc3ccc(OC)c(OC)c3)CC2)c2oc(C)cc(=O)c2O)cc1 1772492860 CQQKAZYJEXYJJE-SANMLTNESA-N 522.598 3.858 0 50 KHAA O=C(CCCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O)NCc1ccc2c(c1)OCO2 8593590 PDNAMRGINHXZEZ-UHFFFAOYSA-N 582.535 3.646 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 229967945 NYIWAIRPVICZMQ-ISJGIBHGSA-N 502.523 3.932 0 50 KHAA CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)C(=O)O 253476390 GPARBZTZAHGRDH-SAAIWGQISA-N 610.745 3.664 0 50 KHAA biogenic CO[C@@H]1[C@@H](OC(C)=O)[C@H](C)O[C@H](O[C@@H]2CC[C@@]3(C)[C@H]4[C@H](OC(C)=O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@H]3C2)[C@@H]1OC(C)=O 257347192 YPNKFZBWKYXERF-MUPNTYQMSA-N 676.800 3.793 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)c3ccccc3O)CC[C@H]1OCc1cccc(c1)O2 952861998 KCVVOYJZMFQMIC-XTEPFMGCSA-N 559.619 3.585 0 50 KHAA CCC(C)(C)C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCNC2=O 952864111 LHBSFMCSPZMZTG-VWLOTQADSA-N 549.668 3.698 0 50 KHAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2c(O)n3ccccc3nc2=O)cc1 1776111613 HILMPGUOAOOSGD-JOCHJYFZSA-N 500.530 3.910 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc5c(c4)OCCO5)C3)[C@@H]2CCCC(=O)N1 1857740110 ILFGENQMAJIIOZ-RMNHWBOMSA-N 525.690 3.878 0 50 KHAA O=C1CN(C(=O)Cc2ccccc2Cl)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)c1ccc4nccnc4c1)C[C@@H]32 1875239841 FQDLEWHRWPLNIE-WNSROMTISA-N 626.113 3.872 0 50 KHAA O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1Cc1ccccc1)N[C@H](Cc1csc2ccccc12)C(=O)O 1875322444 SXOJAEYMWNPXAT-ZEQKJWHPSA-N 527.602 3.527 0 50 KHAA O=C(COc1ccc(Cl)cc1)N1CCO[C@@H](Cc2cn(CCc3ccc(OC(F)(F)F)cc3)nn2)C1 1875334094 XRVHKSQVSXAWKE-QFIPXVFZSA-N 524.927 3.922 0 50 KHAA CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(C)=O)C[C@H]21 3945398 PMMQOFWSZRQWEV-RVTXXDJVSA-N 583.634 3.755 0 50 KHAA biogenic,in-vitro COc1ccc(C[C@@H](C)N2CCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)CC2)cc1 11909968 IMGATRCVUXCDBN-OAQYLSRUSA-N 501.631 3.558 0 50 KHAA O=S(=O)(CCN1CCCCC1)c1ccc(Oc2ccc(S(=O)(=O)CCN3CCCCC3)cc2)cc1 16134026 DNJPSFXOXRYKPR-UHFFFAOYSA-N 520.717 3.998 0 50 KHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(Br)c4)c(=O)n32)cc1 100837871 LCZBRIHLIUQMHA-WVWKGNOCSA-N 527.440 3.958 0 50 KHAA COC(=O)C[C@@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225423650 ISIJDXLRYDZWAH-MMOPVJDHSA-N 555.425 3.584 0 50 KHAA biogenic CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)Cc3sc(C)nc3C)CC[C@H]1OCc1cccc(c1)O2 952864491 IILRHRUCTZADLG-RRPNLBNLSA-N 592.718 3.882 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(C)cc1)CCCNC2=O 1704317374 IUZACLJMYTXLEW-GDLZYMKVSA-N 659.759 3.684 0 50 KHAA O=C1NCCN(C(=O)c2ccncc2Cl)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4c(c3)CCO4)C[C@H]12 1875241904 GYAULWFMTUBLTB-FTJBHMTQSA-N 575.065 3.567 0 50 KHAA CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)N2CCc3cc(N4CCCC4=O)ccc32)CC1 1875334310 JBTAFYJEEZNAGB-UHFFFAOYSA-N 501.553 3.856 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc3c(c1)OCO3)CCCCN(C(=O)[C@H]1CCOC1)CCCn1ccnc1-2 2100534090 TTYAVRMPMPSAKY-VWLOTQADSA-N 590.677 3.858 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 6226367 FGJCKDZFEFGXMR-FJWZAKCXSA-N 573.465 3.587 0 50 KHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NC[C@@H]2OC(=O)c3c2ccc(OC)c3OC)cc1 824692117 NQFYMDMJSKUITR-NRFANRHFSA-N 519.506 3.958 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3c(C)noc3C)C[C@@H]1NC(=O)CN(C)C2=O 952864422 HCNPLJRYYQDKST-IZZNHLLZSA-N 518.614 3.754 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cc(C(C)C)n4ncnc4n3)C[C@H]1NC(=O)CC2 1615707260 QUOBYGGRTFLEON-RSXGOPAZSA-N 570.650 3.911 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(Cc1ncc(C)[nH]1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704299329 JHWGXJCXEBTXOS-GMQQYTKMSA-N 674.876 3.648 0 50 KHAA COc1ccc([C@H](CC(=O)NCCS(N)(=O)=O)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1 1848443358 KOECNELGPQKCOG-CYFREDJKSA-N 602.706 3.515 0 50 KHAA COc1ccc2cc1OCC(=O)NCCN(Cc1nccs1)CCCC(=O)NC[C@@](CC1CC1)(C(=O)NCCc1cccc(F)c1)C2 1857705568 MUGBDMZCJMFTDB-DHUJRADRSA-N 665.832 3.886 0 50 KHAA 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@H](OC(C)=O)C[C@@]43O)C2)O[C@H](C)[C@H]1O 2053472082 JLPDBLFIVFSOCC-FYPCLLBRSA-N 576.727 3.681 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)[C@H]1CCC(=O)N1)CCCCN(C(=O)Cc1cccc(F)c1F)CCn1ccnc1-2 2356135876 XANOZVHDJAMGMZ-RUZDIDTESA-N 609.674 3.578 0 50 KHAA CCC(=O)N(Cc1cc2c(OC)ccc(OC)c2nc1N1CCOCC1)C[C@H]1COc2ccccc2O1 14994893 VSRUBZZNTMPXMB-FQEVSTJZSA-N 507.587 3.667 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 43759521 JEMOPHGVTPVTLA-KEBMYNNESA-N 517.390 3.640 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97962747 YFPNNNAHDJEMQN-IOKRJLGCSA-N 547.416 3.649 0 50 KHAA COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccc4ccccc4n3)N(Cc3ccc4ccccc4c3)C2)c1C(=O)OC 102649387 QIMDOVQJPPOQEW-BDYUSTAISA-N 578.629 3.685 0 50 KHAA Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)CCc3c(C)noc3C)C[C@H]1NC(=O)CN(C)C2=O 1616071568 SROLSPGQSPLJQU-SXOMAYOGSA-N 560.651 3.713 0 50 KHAA C[C@H]1CCCC(=O)CCCC=Cc2cc(O)c([C@@H](CC(=O)NC3CCN(CC(N)=O)CC3)c3ccc4c(c3)OCO4)c(O)c2C(=O)O1 1848443465 UPSHSXICKNKOGS-LVXARBLLSA-N 649.741 3.896 0 50 KHAA COc1ccc2cc1OCCN(C(=O)[C@@H]1CCn3nccc3C1)CCCCN(C(=O)C1CC1)CCCn1ccnc1-2 2100533679 DQXJZWRLUGDLIT-RUZDIDTESA-N 560.699 3.648 0 50 KHAA COc1ccc(CC(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)cc1OC 2356139277 VADYEDRROUBKOI-PNKDDGGRSA-N 654.790 3.600 0 50 KHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)C[C@]24CC[C@H](CC2=O)C4(C)C)C3)n1 11996219 JRLUJMVYNANKJA-NIYFSFCBSA-N 500.617 3.685 0 50 KHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)C3(Cn4ccnc4)CC3)C[C@H]1NC(=O)CC2 1616068721 JKKYYYKEYICEIR-RPBOFIJWSA-N 530.625 3.713 0 50 KHAA COc1ccc2c(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cccc(OC)c1OCc1cn(nn1)CCCO2 1704324864 WRFWWSOQGLYUDA-UHFFFAOYSA-N 557.607 3.517 0 50 KHAA O=C(Nc1nc(CC(=O)N2CCN(c3ncnc4sccc34)CC2)cs1)c1ccc(Br)o1 1875352485 JCFISXPLAXESAL-UHFFFAOYSA-N 533.433 3.647 0 50 KHAA COc1cc(F)c(CN2CCCCNC(=O)[C@]3(CCCc4ccccc43)NC(=O)CN(CCC(C)C)C(=O)C2)cc1OC 2356133947 OVQVKRVBUYVEAJ-MGBGTMOVSA-N 596.744 3.778 0 50 KHAA Cc1ccc(Br)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2C)CC1 1221357 UNAABWJFYVXQIU-UHFFFAOYSA-N 552.310 3.524 0 50 KHAA CN(Cc1cccc(OCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 11967788 CSJUUOGIFYNWAL-LJAQVGFWSA-N 540.708 3.752 0 50 KHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(=O)OC(C)C)ccc3Cl)n2C)cc1 59612277 PYLPNQORJHJLSJ-UHFFFAOYSA-N 532.022 3.703 0 50 KHAA CC[C@H](C)NC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 888088544 FPCMVUASIILQMN-QYWGDWMGSA-N 511.619 3.578 0 50 KHAA COC(=O)c1ccc(Br)c(S(=O)(=O)NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)c1 2325819613 LASVSRJFDAPMMW-UONOGXRCSA-N 517.195 3.607 0 50 KHAA O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)[C@H]1c2ccccc2CCN1C(=O)CCn1cc(-c2cccc(NCc3cccs3)c2)nn1 2325830134 AENKMIIHQHJWHE-QRRWFCJLSA-N 673.807 3.968 0 50 KHAA COC(=O)c1cc(C)c(C)c(/N=c2\scc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)n2CCCN(C)S(C)(=O)=O)c1 2325879685 DDZXZYJJWZZMOX-UTFOUMBUSA-N 572.709 3.853 0 50 KHAA Cc1cc(C)n(CCC(=O)N2CCCCN(C(=O)[C@@H]3CCOC3)CCOc3cccc(c3)-c3nccn3CCC2)n1 2356135292 XMXXIILZTCFYLV-HHHXNRCGSA-N 562.715 3.710 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1119043 HZGFIWXALHAYFX-UHFFFAOYSA-N 552.074 3.969 0 50 KHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc(Br)c1)n2C[C@H](O)COc1ccc(Cl)cc1 18090189 SJFOAFSQCPUYNG-INIZCTEOSA-N 551.850 3.571 0 50 KHAA CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)O 113569616 BYUQATUKPXLFLZ-UIOOFZCWSA-N 578.799 3.733 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)Cc3cccs3)CC[C@@H]1OCc1cccc(c1)O2 1616095107 ZNAIBUJESUJSCZ-SXOMAYOGSA-N 563.676 3.870 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCc1nc(-c3ccco3)no1)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772700709 GQFOLLAZAIPRCU-DEOSSOPVSA-N 629.670 3.941 0 50 KHAA O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2nc3cc(Br)cnc3n12 6456709 VYEGTZOWFCZULT-JYOAFUTRSA-N 532.011 3.845 0 50 KHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c(F)cccc4Cl)c(=O)n32)cc1 12294063 GIDYJVQACGCOOT-PZDOZLBDSA-N 500.979 3.988 0 50 KHAA COc1ccc(CCN(C)C(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)cc1OC 23340445 MWYJGEDLQWRBGE-WUFINQPMSA-N 522.734 3.623 0 50 KHAA O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O 58660574 GCWCGSPBENFEPE-VWLOTQADSA-N 516.504 3.895 0 50 KHAA in-vitro O=C1C[C@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(I)cc1 95399200 KJHQLDSMIUCYRW-IBGZPJMESA-N 500.340 3.679 0 50 KHAA COc1ccc(CCNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@H]3CCOC(C)(C)C3)C4=O)C2)cc1OC 101754169 AVIIALQDRNSGCN-VXKWHMMOSA-N 549.668 3.833 0 50 KHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2ccnc(OCC(F)(F)F)c2)CC1 225500902 HBJBJFGIJKDLGS-XMMPIXPASA-N 512.532 3.838 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1ccccn1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857695733 VXMLVNWGIZZPTB-UCGGBYDDSA-N 750.853 3.796 0 50 KHAA CC(C)N1CCN(c2ccc(C(=O)Nc3ccc(F)c(-c4cn([C@@H](C)c5cnnn5C)nn4)c3)cc2)CC1 1875334396 MIOVJLGNQUNGDS-IBGZPJMESA-N 517.613 3.605 0 50 KHAA Cc1cc(C)n(Cc2nnc(N(C)CC3CCOCC3)n2CCc2ccc(OCC(F)(F)F)nc2)n1 2325842606 BWRDDKYBFAHHQH-UHFFFAOYSA-N 507.561 3.581 0 50 KHAA COc1nc2c(cc1C(=O)N1CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C1)C(=O)N(C1CCCC1)C2 2356135181 SIPFSOMTSBJXKB-LHXLBICKSA-N 734.880 3.956 0 50 KHAA Cc1ccc(S(=O)(=O)NCCCC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)NC2CCCCC2)cc1 9144849 BKIRSHGSTWSTHL-VWLOTQADSA-N 535.732 3.548 0 50 KHAA CCOC(=O)c1sc(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)c(C(=O)OCC)c1C 16361143 DGDKAYBFHJGANO-UHFFFAOYSA-N 505.618 3.691 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3c(C)n[nH]c3C)c(=O)cc1[C@@H](NC(C)=O)CC2 888088663 KPUXCEXNBPUZKD-DEOSSOPVSA-N 577.682 3.711 0 50 KHAA COc1ccc(-c2nc(C)c(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCCO4)s2)c(F)c1 1875351932 NTMXVYVHSQATGR-UHFFFAOYSA-N 515.519 3.933 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cc1noc3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)c3cnc4ccccc4n3)C[C@H]21 1940195797 NBQYFWDSPMTNPA-RPBOFIJWSA-N 634.693 3.605 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 6489308 ZFUNJSSRTVMWOX-UBXANZILSA-N 513.413 3.569 0 50 KHAA Cc1cc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)nn1CC(=O)Nc1cccnc1 13642434 FERFSIFGLDOURE-UHFFFAOYSA-N 510.436 3.799 0 50 KHAA COc1cc([C@@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471336 PQDZDZCNJQJURD-HXUWFJFHSA-N 503.507 3.822 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C 85537145 DASWEROEPLKSEI-UIJRFTGLSA-N 717.993 3.530 0 50 KHAA in-man CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 164543630 KUQWGLQLLVFLSM-SQZAXZBOSA-N 757.951 3.895 0 50 KHAA COc1ccc(-c2nn3ccn(Cc4nc(-c5ccc(OC(F)(F)F)cc5)no4)c(=O)c3c2CO)cc1 263617651 OVUBVKGUGBXACL-UHFFFAOYSA-N 513.432 3.661 0 50 KHAA O=C(Nc1ccccc1)Nc1cccc(CNC(=O)C(=O)N2CCc3ccc(Br)cc3[C@H]2CO)c1 2325878718 ZFXZAUBNFPDHPU-HSZRJFAPSA-N 537.414 3.828 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1cccs1 627544 RSFXNDGBQIKNHZ-ZMUHTPIZSA-N 547.452 3.548 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)[C@@H]3SC2)s1 2751949 BFAXACPWWLOFIV-OFVILXPXSA-N 590.712 3.844 0 50 KHAA COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3C)n2C)cc1 2853924 JVFUGWHXKRDKPA-UHFFFAOYSA-N 532.464 3.793 0 50 KHAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1c(F)c(F)cc(F)c1F 230074584 GZUCNTPLJFNDCK-CYSDGLOUSA-N 550.472 3.914 0 50 KHAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 253500260 GTZJXEKBDFHJCO-GLSNPSABSA-N 654.621 3.521 0 50 KHAA COCCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NCC[C@H](C)O)cc12 14747086 SVYOAHVTWZMYMX-KRWDZBQOSA-N 507.591 3.705 0 50 KHAA CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 100837582 UGDUUABWCVUMSB-ORDRXGECSA-N 597.649 3.737 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857710826 RKGPRSYNLFPWTG-UPXLIFQWSA-N 696.765 3.503 0 50 KHAA Cc1nc(-c2ncccn2)nc(O)c1CC(=O)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 1875351206 OCSONSKTEIKDPE-FQEVSTJZSA-N 532.944 3.658 0 50 KHAA COc1ccc2cc1OCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCN(C(=O)c1cn(C)c3ccccc13)CCCn1ccnc1-2 1940195516 UWNJRQANKQMAQR-MHZLTWQESA-N 612.731 3.863 0 50 KHAA Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O 95610808 KNHCBYMGWWTGSO-ZYADHFCISA-N 840.979 3.903 0 50 KHAA investigational CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccccc4)c(=O)n32)ccc1OC(C)=O 100840045 GWEZKZJNRPWOFG-KEQCBNTKSA-N 534.634 3.758 0 50 KHAA CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl 146905479 BCSHRERPHLTPEE-NRFANRHFSA-N 580.133 3.843 0 50 KHAA investigational COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(C)cs3)c(=O)cc1[C@H](NC(C)=O)CC2 252535832 GZJDDQCCEQXKFO-OAQYLSRUSA-N 566.680 4.459 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C 263623035 DASWEROEPLKSEI-ATNZIWGLSA-N 717.993 3.530 0 50 KHAA CC(C)Cc1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)n(C)n1 952863121 STGVNQRWHLNBLT-MFMCTBQISA-N 587.721 3.732 0 50 KHAA CC(=O)Nc1ccc2c(c1)C[C@@H](C(=O)NCCCc1ccccc1)[C@H]1[C@@H]3C[C@H](CN21)Cn1c3cccc1=O 1772492993 MYQMNHUUMWNBLF-HVSOMOSWSA-N 510.638 3.720 0 50 KHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cc(-n3cccn3)ccc2Cl)CCCN1 1875240194 LMTDZEAMEDFELC-NRFANRHFSA-N 508.022 3.558 0 50 KHAA Cc1cc(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CCCN(C(=O)c3cccc(F)c3F)CCCO5)C2)no1 1875241695 WHDAIPUVODYJFX-WKRVVKTRSA-N 594.615 3.701 0 50 KHAA Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C3(CCOCC3)C2)cc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 1875352653 ONSBGASEDPXTAY-BHDDXSALSA-N 523.630 3.739 0 50 KHAA COc1ccccc1N1CC=CC[C@@]2(CCCNC2)C(=O)N2CC3(CCC[C@@H]3NC(=O)c3cc(ccc3Cl)S1(=O)=O)C2 2325894025 LBECUQVSBQKXKS-FIBWVYCGSA-N 613.180 3.985 0 50 KHAA COc1cc(C(=O)N2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(c(C)o3)C(=O)N[C@H](C)C2)cc(OC)c1OC 2356134078 WYEZIXUQDVEPSR-JHTITAFHSA-N 670.789 3.680 0 50 KHAA Cc1ccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 2836569 OGOORLRJDCWNCF-UHFFFAOYSA-N 516.417 3.686 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(Cc2cnc(NC(C)C)nc2)CCCCNC(=O)[C@@H](C)NC1=O 1704335505 BDUNIQATIVWAHV-UKOABYEESA-N 684.886 3.586 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)c2cnn[nH]2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1800430769 YXYYQDHWURIEIS-VXKWHMMOSA-N 663.830 3.691 0 50 KHAA COc1cc2nc(CSCCNC(=O)[C@@H]3Cc4cc(NC(C)=O)ccc4N4C[C@H]5C[C@H](c6cccc(=O)n6C5)[C@H]34)nc(O)c2cc1OC 1848443061 UEOUIQFRIDCZPY-TYBHTAATSA-N 670.792 3.687 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCCc3nc(C)c4c(n3)CCCC4)cc(c1)-n1ccnc1-2 1857726602 ZEQRPXFAJDBDHT-UHFFFAOYSA-N 552.635 3.506 0 50 KHAA CC(C)C[C@H]1NC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(-c4cn[nH]c4)c3)CN2C(=O)c2coc(n2)[C@@H](C)NC1=O 1857741123 DHWJZURNTJLINY-QKLQKJAFSA-N 747.813 3.501 0 50 KHAA CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCC(C(=O)Nc2nc(C)cs2)CC1 1875345824 JVIQOTUCOAFXCL-GOSISDBHSA-N 539.521 3.943 0 50 KHAA COc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)c(OC)c1 955616 OXXPVKLNDJWZAE-UHFFFAOYSA-N 508.556 3.683 0 50 KHAA COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(F)cc2)c(I)c1O 1126756 DMDZORPDYKKGPC-INIZCTEOSA-N 513.332 3.576 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1 49605669 IVWCYFMBUSWVQA-AHWVRZQESA-N 570.616 3.680 0 50 KHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1 102433447 DGXVNMOXVNTOBH-BDYUSTAISA-N 584.643 3.722 0 50 KHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4OCC)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3OCC)C(=O)[C@H]21 245231629 GTVSMISIUWRXAW-JWQONMSDSA-N 586.641 3.925 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCOc1ccc(cc1)OC1(CCN(C(=O)[C@H]3CCOC3)CC1)C(=O)NC2 1772707619 WILDCKDHABTPEV-VWLOTQADSA-N 645.709 3.711 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1nsnc1C)CCCNC(=O)[C@H]1CN(C(=O)c3cc4ccccc4s3)C[C@H]21 1875240957 LBYKBBBBAADPFQ-YADHBBJMSA-N 605.742 3.967 0 50 KHAA Cn1cc(C(=O)N2CCCOc3cccc4c3OC[C@@]3(CNC(=O)C2)CN(C(=O)COc2ccccc2)C[C@@H]43)c2ccccc21 1875242063 LXJPODMZJLPVAF-JADSYQMUSA-N 608.695 3.603 0 50 KHAA Cn1ncc2c(O)nc(CNC(=O)N3CCC[C@@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)nc21 1875302418 PRYAXCSLBHJKJO-QHCPKHFHSA-N 504.422 3.573 0 50 KHAA COCCN1C(=O)c2ccc(Oc3ccc(Oc4ccc5c(c4)C(=O)N(CCOC)C5=O)cc3)cc2C1=O 10109721 KAULMZSWTTZAFI-UHFFFAOYSA-N 516.506 3.756 0 50 KHAA O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 13153386 WCWYAXDEUMJQTC-UHFFFAOYSA-N 513.526 3.607 0 50 KHAA O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cc1OCCOCCO2)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 150482264 RUDHEKPVEXODBM-JSUIZOTQSA-N 792.886 3.791 0 50 KHAA biogenic O=C1Oc2cc(O)c3c(c2[C@@]12c1c(O)cc(O)cc1O[C@H]2c1ccc(O)cc1)O[C@H](c1ccc(O)cc1)[C@@H](O)C3 261492969 RNDNBGULZNCSNB-PXRMNYBDSA-N 542.496 3.591 0 50 KHAA biogenic COc1cc2c(cc1OC)[C@H]1c3ccc(cc3)OCCOCCN(Cc3cccc(O)c3)CC(=O)N1CC2 1704319767 YVKUODXRCKQDFE-SSEXGKCCSA-N 518.610 3.795 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)c1ccno1)CCCC(=O)N[C@H]2Cc1ccccc1 1772817324 CETPSTSZSLHTCW-OFVILXPXSA-N 633.731 3.621 0 50 KHAA O=C1CN(C(=O)c2cnccn2)CCCOc2cccc3c2OC[C@@]2(CN1)CN(Cc1cc4ccccc4s1)C[C@@H]32 1857726253 ZIPRILWTZPVSOO-QXNWPYRLSA-N 569.687 3.711 0 50 KHAA O=C(Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1)N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1 1875352149 VGNRCGJJAXRIQX-NYMACZPPSA-N 524.577 3.640 0 50 KHAA Cc1c(C(=O)N[C@H]2CCC[C@H]2NC(=O)[C@@](C)(O)C(F)(F)F)sc(Br)c1Br 2325877384 QAEAXENPPSCUTK-PSQXESDUSA-N 522.181 3.662 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)c1csc(Cc3ccccc3)n1)CCCNC2=O 2356135360 ARSRVKVQLRVKSV-PMERELPUSA-N 645.786 3.811 0 50 KHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C3CCN(CCc4ccccc4)CC3)C2)nn1 102434015 GAFOZYYABFYZLX-SQHAQQRYSA-N 548.713 3.748 0 50 KHAA Cc1occc1C(=O)Nc1nc(CC(=O)NCc2nc(-c3ccc(Br)cc3)n[nH]2)cs1 1875352152 VITYMFCIACXFBY-UHFFFAOYSA-N 501.366 3.703 0 50 KHAA C[C@@H](C(=O)N1CCCCN(C(=O)C2CCS(=O)(=O)CC2)CCOc2cccc(c2)-c2nccn2CCC1)n1cc(Cl)cn1 2356136347 QRURQZLVKZZPIW-QHCPKHFHSA-N 631.199 3.706 0 50 KHAA Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)[C@H](CCS(C)(=O)=O)N1C(=O)c2ccccc2C1=O 2870750 LBODUCIAUIUWGJ-VWLOTQADSA-N 528.590 3.643 0 50 KHAA CCOC(=O)c1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)sc(C(N)=O)c1C 20168020 QAXBWAZAGYRWPV-UHFFFAOYSA-N 520.655 3.678 0 50 KHAA CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(I)ccc3Cl)cc2)CC1 59778002 YZFVACMGZLPFSJ-UHFFFAOYSA-N 542.830 3.740 0 50 KHAA CCn1ncc(C(=O)N2CC[C@@H]3OCc4cccc(c4)Oc4ccc(cc4OC)CCC(=O)N(CCCOC)CC(=O)N[C@@H]3C2)c1C 1616107055 AAGXZLALDIVCGM-IHLOFXLRSA-N 647.773 3.740 0 50 KHAA Cc1cc(C(=O)N2CCNC(=O)c3coc(n3)[C@H](Cc3ccccc3)NC(=O)c3csc(n3)[C@H](C(C)C)NC(=O)C2)cc(C)n1 1772817351 CKJFAEUPCPVETE-HOFKKMOUSA-N 629.743 3.556 0 50 KHAA O=C1CN(C(=O)c2cn3ccccc3n2)CCCOc2cccc3c2OC[C@@]2(CN1)CN(C(=O)CCCc1ccccc1)C[C@@H]32 1875242531 WSWYNDREBKOBSK-JCVFDAPQSA-N 607.711 3.703 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccccc1Cl 9335087 NABCNEYBOLLDJZ-OXRZLYTFSA-N 503.805 3.824 0 50 KHAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)c5ccccc5C(C)=O)CC4)c3C2=O)c1OC 12185923 NYYISFXAAJZWEW-UHFFFAOYSA-N 527.577 3.665 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](SC2=N/C(=C\c3cccs3)C(=O)N2c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253390385 LSCPZPAGQREMNA-FSQUYNSOSA-N 630.697 3.617 0 50 KHAA COc1cc(Br)c(C(=O)[C@H](c2cc(OC)c3c(c2OC)OCO3)C(OC)OC)cc1OC 253470841 GZCIGAKCBHEAPA-KRWDZBQOSA-N 513.337 3.798 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cc(C)nc4onc(C)c34)CC(=O)N1CC2 1704323037 OBTNMXWPDYTUFU-PMERELPUSA-N 586.645 3.882 0 50 KHAA CC1(C(=O)N2C[C@H]3c4cccc5c4OC[C@@]3(CNC(=O)CCCN(C(=O)COc3ccc(F)cc3)CCCO5)C2)CC1 1875241905 XVEWFXKCVJATJA-ZOYWYXQUSA-N 579.669 3.517 0 50 KHAA CC(C)C[C@H]1NC(=O)CCCN(C(=O)CCN)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 2084385009 XNASWLHICAEBCI-PKTZIBPZSA-N 639.848 3.608 0 50 KHAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(I)cc1 59641201 RYKOVJQPPQESAN-SFHVURJKSA-N 529.300 3.764 0 50 KHAA O=C1NCCCN(C(=O)c2cc3ccccc3s2)CCOc2cccc(c2)[C@H]2CN(C(=O)CCCn3cncn3)C[C@H]12 1875240902 IRMJGUGMGWYYQW-FTJBHMTQSA-N 586.718 3.556 0 50 KHAA COCC[C@@]1(C(=O)NCCCN2CCCC2=O)CNC(=O)CCCN(C(=O)c2cc3ccccc3s2)CCCNC(=O)COc2ccc(cc2)C1 1940193652 ZGYSWFUXMCEUDF-LHEWISCISA-N 719.905 3.533 0 50 KHAA COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(I)c(OC2CCCC2)c(OC)c1 1131878 KNPDHVXPFIPRLG-MRXNPFEDSA-N 502.374 3.587 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NCCc3nc4ccccc4n3C)c(=O)cc1[C@H](NC(C)=O)CC2 252538012 MNQBYNSAIJDNJE-NTKDMRAZSA-N 613.715 3.909 0 50 KHAA C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 3918332 AYBCFPXLXOLPIZ-JIPXPUAJSA-N 567.694 3.637 0 50 KHAA in-vitro COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 409415487 LQWABSVEWLSZLI-SOKVYYICSA-N 507.495 3.753 0 50 KHAA biogenic COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)C(C)(C)C)CC[C@@H]1OCc1cccc(c1)O2 952857223 NRLIETXQOGLGSL-DQEYMECFSA-N 523.630 3.660 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N(C)CCc3scnc3C)cc(c1)-n1ccnc1-2 1857726685 CIBVBQRYZIMSLM-UHFFFAOYSA-N 517.611 3.636 0 50 KHAA CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc(C[C@@H](C)c2ccccc2)o1 1875255158 RIWWWZOFXSGEHV-LJQANCHMSA-N 560.698 3.955 0 50 KHAA COc1ccc(C2(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc5ccccc5)C(=O)N3C4)CCCC2)cc1 2100533784 FIFOKUSVEJNUAM-GRZBEEIVSA-N 614.787 3.599 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2c(F)cccc2F)CCCCNC(=O)[C@@H](C)NC1=O 1704321350 KEEDVVOSGSVSLQ-XGJRVREISA-N 675.777 3.894 0 50 KHAA Cc1ccc2c(c1)OCCCn1cc(nn1)CN(C(=O)c1cccc(Cl)c1Cl)CCCNC(=O)[C@@H](C)NC2=O 1704339327 QUQOMDOQKZYKFQ-GOSISDBHSA-N 573.481 3.643 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1ccc3c(c1)CCO3)C2 1772701979 SZRQVHIEPDNQMG-AREMUKBSSA-N 572.662 3.617 0 50 KHAA Cc1ccc(NC(=O)CCn2c(=O)nc(O)c3ccccc32)cc1S(=O)(=O)Nc1ccccc1Cl 1875256393 NCQRFJOKTMGZME-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA COc1cc(=O)c(C(=O)N2CCCC[C@@H]2Cc2cn([C@H]3CCN(c4ccc(Br)cc4)C3=O)nn2)nn1-c1ccc(F)cc1 2325835217 HGCWJKYQZDZKHW-RPBOFIJWSA-N 650.509 3.950 0 50 KHAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc(OC)cc1 1095008 PEXBMGPRRWLXDT-UHFFFAOYSA-N 504.495 3.831 0 50 KHAA CCCCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1F 8846559 FSICQLGUJKZESA-UHFFFAOYSA-N 525.606 3.531 0 50 KHAA c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1 9703949 WKGZJBVXZWCZQC-UHFFFAOYSA-N 530.640 3.808 0 50 KHAA in-vitro COc1cc(C[C@@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC 16293360 HNHMGAGWQHPYDP-MHZLTWQESA-N 507.518 3.691 0 50 KHAA COc1ccc(OC)c(CC(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)c1 19300405 MAOBJCHFZVYCBJ-QFIPXVFZSA-N 507.587 3.797 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(I)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 150356447 PAZMJVBCHJQBGP-ZAFGODJCSA-N 730.318 3.745 0 50 KHAA CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1 409414616 NIKKHWLRKHCEOZ-OFLQDNPBSA-N 657.724 3.858 0 50 KHAA COc1cc2ccc1Oc1ccc(cc1OC)C(=O)NCCN(C(=O)c1[nH]c3c(c1C)C(=O)CCC3)CCCC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC2 1857697619 ZIRLDIVEAKUABN-COOREUGTSA-N 758.873 3.579 0 50 KHAA CC[C@@H]1NC(=O)CCCN(Cc2cccnc2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857701575 VYVZOYZHEXAYLM-SANMLTNESA-N 591.684 3.949 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@@H](C)c3cn4ccsc4n3)cc(c1)-n1ccnc1-2 1857725849 PQCLWJUBSGUHIJ-INIZCTEOSA-N 528.594 3.757 0 50 KHAA CNC(=O)[C@H](c1cc(OC)ccc1OCc1ccccn1)N(Cc1ccsc1-n1cccc1)C(=O)CN1CCOC1=O 2325839197 LOIBIJNGTBWXQS-MHZLTWQESA-N 589.674 3.790 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5c(F)c(F)cc(F)c5F)o4)[C@H]3SC2)s1 150385909 LPDOFRDFUJHKKS-IIBYNOLFSA-N 616.596 3.719 0 50 KHAA O=C1[C@]2(Br)CC[C@]3(Br)C(=O)[C@]4(Br)CC[C@@]1(Br)[C@H]4[C@H]23 257356623 JJXNGNLGGBRBAD-QJJRDEBOSA-N 505.826 3.507 0 50 KHAA COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)CCCN(C(=O)c3ccc(N4CCCCC4)cc3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1704318097 OATGGOOQZNUFJI-VFRQKDATSA-N 704.913 3.533 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc3c(c2)CCCO3)CC1=O 2356134546 RUVORKRDTSHDLW-UUWRZZSWSA-N 588.749 3.587 0 50 KHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)nc(C)n1 935672 SYRFAFLJWMTJOV-INIZCTEOSA-N 508.556 3.715 0 50 KHAA Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)c(C)c1 1175290 ZJNBLHXNDTZDIJ-UHFFFAOYSA-N 504.612 3.878 0 50 KHAA COc1ccc([C@@H](c2c(O)nc(=S)n(C)c2O)c2c(O)nc(S)n(C)c2=O)cc1CN1CCCC[C@H]1c1cccnc1 229850435 IMVLJCOTTWESCM-PZJWPPBQSA-N 608.746 3.960 0 50 KHAA COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888089632 TYKQAYWEXLQESB-IVHDNYLOSA-N 624.046 3.856 0 50 KHAA COc1cc2ccc1Oc1cc(F)cc(c1)CNC(=O)CCCN(C(=O)c1ccc[nH]1)CCCNC2=O 1704317149 GXEIEKBTJBDKLS-UHFFFAOYSA-N 508.550 3.627 0 50 KHAA Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)c1ccc[nH]1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704339849 NPUQYVGRRMGHFZ-GMQQYTKMSA-N 673.844 3.585 0 50 KHAA O=C(Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccccc1 1775953554 PJDCCHOOVOBZQP-SOAUALDESA-N 538.648 3.967 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccc5nc[nH]c5c4)C3)[C@@H]2CCCC(=O)N1 1857741020 YINLJNLYFDUJEM-OXRFPXHOSA-N 507.679 3.983 0 50 KHAA CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1O 58987295 NLDCBXFOTOHRGE-BIWBSIMWSA-N 541.629 3.987 0 50 KHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CSc3nnc(C)s3)CC2=O)cc1 102407696 XGRMYKDRRHZBOV-NRFANRHFSA-N 530.647 3.543 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)c3cccc(OC)c3OC)CC[C@@H]1OCc1cccc(c1)O2 952865374 XHPCREQGWGBNJX-NSOVKSMOSA-N 603.672 3.944 0 50 KHAA CC[C@@H]1NC(=O)CCCN(Cc2ccccn2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857702806 DAPHZJVABUFDJZ-SANMLTNESA-N 591.684 3.949 0 50 KHAA Cn1cnc(C(=O)N2CCCCN(C(=O)CCN3CCCCCC3=O)CCOc3cccc(c3)-c3nccn3CCC2)c1 2356136172 JDAVAABMKMGIOH-UHFFFAOYSA-N 589.741 3.610 0 50 KHAA CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 1111640 UKTPHSWGMVTRJZ-UHFFFAOYSA-N 504.012 3.938 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(SC)cc1 2682103 WGCFCTGNRGTXCS-QCHPHUCNSA-N 510.637 3.537 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 2920546 CQZHLTMLEZBRCF-LJJBLSSYSA-N 513.015 3.859 0 50 KHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3cc(OC)c(OC)c(OC)c3)C2)c1 102312281 LULAWDWJHNKUEZ-SANMLTNESA-N 548.636 3.834 0 50 KHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCN(c6ccc(F)cc6)CC5)C4)c3C2=O)CCO1 216246612 SDFDJLRDHZMDAR-QPPBQGQZSA-N 548.659 3.945 0 50 KHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1ccc(NCc2nc3ccccc3n2C)cc1 1857708476 WEOUALGHOZMCHF-IZZNHLLZSA-N 580.689 3.796 0 50 KHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2Cl)cc1 1875360604 JJZFSRBUVXKHFQ-UHFFFAOYSA-N 516.938 3.724 0 50 KHAA COc1ccc(OC)c([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccc3c(c2)OCO3)c1 671569 FKBQGRSMQJSEOA-QFIPXVFZSA-N 573.343 3.949 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(SC)cc1 2682101 WGCFCTGNRGTXCS-VZIOXZNFSA-N 510.637 3.537 0 50 KHAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cn2nc(Cc4ccccc4)c4ccccc4c2=O)C3)nn1 101791603 LXCYCCUBCGSMHB-UHFFFAOYSA-N 563.614 3.883 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@@H]2CCC(=O)N2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1775977593 IARLUHKEYQRYHG-HJOGWXRNSA-N 679.869 3.538 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cnn(-c3ccccc3OC)c1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775982668 NPJMCXYIFUHGPM-PMERELPUSA-N 630.702 3.535 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2cccc(-c3ncc[nH]3)c2)CCNC(=O)COc2cc(ccc2OC)C1 1857704683 BLCIAQRUQVFYST-DHUJRADRSA-N 645.757 3.525 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(Cc1ccncc1)CCNC(=O)CC2 1857725089 WCEGQRMIBLQVRO-SANMLTNESA-N 544.652 3.660 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)Cc4ccc5c(c4)OCO5)C3)[C@@H]2CCCC(=O)N1 1857726498 UPUABMXIHADXGF-DLCDSXJVSA-N 525.690 3.764 0 50 KHAA COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3ccnc4ccccc34)CC[C@H]1O2 2356160286 LFASSQIOUUYWGE-WUFINQPMSA-N 580.641 3.653 0 50 KHAA CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C 3951627 DZMVCVHATYROOS-ZBFGKEHZSA-N 701.994 3.993 0 50 KHAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccccc1Cl 2121472 QWPWUGFPQUSOFT-YOGOOIESSA-N 561.841 3.943 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccccc1Cl 2921193 QZKSWBFNGCETMA-ZMUHTPIZSA-N 533.831 3.920 0 50 KHAA COc1nc2c(cc1C(=O)N1CCc3cc4ccc3[C@H]1c1cccc(c1)OCCCNC(=O)CO4)CCC2 952857014 MDUUDJREAVNUOS-MUUNZHRXSA-N 513.594 3.644 0 50 KHAA COc1ccc2cc1OCCCN(S(=O)(=O)c1c(C)noc1C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857699736 WYNNBDXQRCVCMB-UHFFFAOYSA-N 552.653 3.504 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(CC2=Cc3ccccc3OC2)CCNC(=O)COc2cc(ccc2OC)C1 1857706695 NMVYRVLUFIPRFP-DHUJRADRSA-N 619.759 3.770 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)c1cnc(C)[nH]1)CCN(C(=O)C1Cc2ccccc2C1)CCC(=O)NC[C@H]1CCCN3C1 1857726495 UNWZHHGNWHDQAL-RUZDIDTESA-N 709.848 3.914 0 50 KHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3csc(-c4cnn(-c5ccccc5)n4)n3)cc2)C1 1875351953 OCZUFRYJEVZWGZ-KDURUIRLSA-N 580.692 3.853 0 50 KHAA COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1cc(Br)c(OC)c(OC)c1 1132780 MNCHKHOLRXJFLZ-UHFFFAOYSA-N 546.370 3.908 0 50 KHAA CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c1C(=O)OC 13081218 RVZYJZUPAJXXTO-UHFFFAOYSA-N 521.646 3.814 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(I)c3)cc2)cc1 59620502 VFBUTHNUUGBHBG-UHFFFAOYSA-N 574.418 3.910 0 50 KHAA CCOC(=O)c1nnsc1Sc1c(C(=O)OCC)nnn1[C@H]1CCCC[C@H]1n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC 195858994 UWOGLVXOFZIYTR-OKILXGFUSA-N 738.856 3.938 0 50 KHAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 252428468 GMTDULDKXZXKGK-FEVIGCPFSA-N 605.485 3.636 0 50 KHAA COC(=O)C[C@@H](c1cc2ccc(OC)cc2nc1O)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586557 VRVWHNLLTQBRMQ-QFIPXVFZSA-N 576.602 3.878 0 50 KHAA biogenic COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 409415494 LUWPHSCLUGZDGE-UZTOHYMASA-N 521.522 3.811 0 50 KHAA biogenic COCc1ccc(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)cc1 952862455 NXMLBWJWNIKRGL-XCZPVHLTSA-N 543.620 3.545 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CCc1c(C)nn(C)c1C)CC(=O)NCCOc1ccc3c(c1)NC(=O)C[C@@H]23 1772713629 PTRKRUFHTJLLJU-MHZLTWQESA-N 603.720 3.649 0 50 KHAA CC(C)[C@@H]1NC(=O)CN(C(=O)c2ccccc2N2CCOCC2)CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 1857708324 NNLGIGUVXSKQKM-YTTGMZPUSA-N 651.768 3.560 0 50 KHAA O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1)N[C@H](Cc1csc2ccccc12)C(=O)O 1875322441 SXOJAEYMWNPXAT-BVAGGSTKSA-N 527.602 3.527 0 50 KHAA Cc1noc(C)c1CCC(=O)N1C[C@H]2c3cccc4c3OC[C@@]2(CNC(=O)CCCN(C(=O)c2ccc(N(C)C)nc2)CCCO4)C1 2100533461 PYNDBJYNGLPQPP-JADSYQMUSA-N 644.773 3.511 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 2189847 ZBYSUTJQHBROFX-BQKWAYIGSA-N 500.576 3.666 0 50 KHAA COc1ccc2cc1OCCCN(Cc1cnc(N3CCCC3)s1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2 2100533391 NCWWYJDNQZKZDX-NDEPHWFRSA-N 643.814 3.744 0 50 KHAA O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2 8595005 JDJHTTGALJFDQB-NRFANRHFSA-N 559.579 3.591 0 50 KHAA O=C(N[C@@H](O[C@@H](NC(=O)C(F)(F)F)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C(F)(F)F 15636864 ZJSAKBLHFWGTJI-ZXZARUISSA-N 502.837 3.753 0 50 KHAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19891951 OMGRQXIGGXUGOC-PXDATVDWSA-N 518.566 3.663 0 50 KHAA COc1ccc(OC)c2nc(N3CCOCC3)c(CN(Cc3ccco3)C(=O)[C@@H]3CCCCN3C)cc12 20136660 QIVJWFSDEOUNAF-QHCPKHFHSA-N 508.619 3.695 0 50 KHAA CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1 43206033 AOMXMOCNKJTRQP-UHFFFAOYSA-N 623.642 3.751 0 50 KHAA investigational CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1 96270862 CZGVOBIGEBDYTP-VSGBNLITSA-N 546.686 3.908 0 50 KHAA investigational CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCC(=O)O)C(=O)[C@H]54)[C@H]23)cc1 169683441 SPXIXMYOIAPHLD-RHNDQADUSA-N 541.695 3.621 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)NCCNC(=O)c1ccc(CN(Cc2ccccn2)C[C@@H](O)CN(Cc2ccccn2)Cc2ccccn2)nc1 200395580 PNPDCNDQKOQNLS-CYJAANLBSA-N 880.133 3.581 0 50 KHAA COc1cc(/C=C/CN2C(=O)C=CC2=O)c(C(=O)OCc2ccc(Br)cc2)c(OC(C)=O)c1 263622838 BHWRBSBBUAOWQR-ONEGZZNKSA-N 514.328 3.678 0 50 KHAA CCn1nccc1C(=O)N1C[C@@H]2c3cccc(c3)OCCCN(C(=O)c3c(F)cccc3Cl)CCNC(=O)[C@H]2C1 1875242242 PBCZXGVNBONWON-YADHBBJMSA-N 568.049 3.592 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)NCc3noc(-c4c(F)cccc4F)n3)cc(c1)-n1ccnc1-2 1875242542 SRFFBRNELKNPKA-UHFFFAOYSA-N 572.528 3.815 0 50 KHAA C[C@@H]1NC(=O)CN(C(=O)CCc2nc3ccc(F)cc3[nH]2)CCCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc21 2356136352 QYPHXFRKDAJSKL-QFIPXVFZSA-N 638.704 3.812 0 50 KHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)s1 2219243 MVEPFCWTXRBHTK-UHFFFAOYSA-N 526.463 3.791 0 50 KHAA CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 252694465 LDWLOOALTYTPDA-ZHHKINOHSA-N 503.640 3.791 0 50 KHAA biogenic COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 253413175 UBABXVKHTMRBBQ-MYIHVTGJSA-N 615.749 3.622 0 50 KHAA biogenic Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2CS(=O)(=O)O)n1 888088196 FTWVQYARSRPGSG-UHFFFAOYSA-N 587.706 3.978 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)c1ccccc1)CCNC2=O 1857724472 XNYSYQMKJDSGAK-GDLZYMKVSA-N 596.688 3.732 0 50 KHAA Cc1nnc([C@H](NC(=O)c2cc(S(=O)(=O)NCc3cccnc3)c(Cl)cc2Cl)c2ccccc2)n1C 1875350893 DPXLRGSKIKXOJH-JOCHJYFZSA-N 545.452 3.823 0 50 KHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1 1074075 LUIVEIGGLACZCO-UHFFFAOYSA-N 511.401 3.679 0 50 KHAA COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)N2CCCCC2)CC1 20255227 XKUSVROCZRHWMS-AHKZPQOWSA-N 505.707 3.896 0 50 KHAA O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O 68267481 NYFQDUPIZKZQAX-UHFFFAOYSA-N 522.001 3.927 0 50 KHAA COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3 146830330 IVROMYPOGKZNLP-WSTNEZFMSA-N 554.644 3.717 0 50 KHAA Cc1ccc(Cl)c(S(=O)(=O)Nc2ccc(NC(=O)CCn3c(=O)nc(O)c4ccccc43)cc2)c1 1875361487 TVMGRNREOPZZQO-UHFFFAOYSA-N 512.975 3.894 0 50 KHAA Cc1cccc(-n2c(S[C@@H](C)C(=O)N3CCOCC3)nc3ccc(I)cc3c2=O)c1 1113532 QJGIJQXJZLBCGB-HNNXBMFYSA-N 535.407 3.638 0 50 KHAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CCn3cccn3)cnc21 14537835 LUZFPBXVYJEXMH-LJQANCHMSA-N 504.591 3.738 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(C)o3)C[C@@H]1OCc1cccc(c1)O2 952859412 WSZOWOJFYGQAHM-VMPREFPWSA-N 578.666 3.608 0 50 KHAA CC(C)C[C@@H]1NC(=O)CCCN(C(=O)[C@H]2CCC(=O)N2)CCCNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc1n2 1772817151 IARLUHKEYQRYHG-SGNDLWITSA-N 679.869 3.538 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(Cc2cccc(-n3cccn3)c2)CCNC(=O)COc2cc(ccc2OC)C1 1857696490 CUCZNUPDAYZLIR-DHUJRADRSA-N 631.774 3.680 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(C(=O)Cc1noc3ccccc13)CCNC(=O)CC2 1857724198 PKYPYAWTUXGGHY-SANMLTNESA-N 612.683 3.976 0 50 KHAA Cn1ncc2c(O)nc(CNC(=O)N3CCC[C@]4(CCN(Cc5ccc(Cl)c(Cl)c5)C4)C3)nc21 1875302417 PRYAXCSLBHJKJO-HSZRJFAPSA-N 504.422 3.573 0 50 KHAA CC[C@@H](Nc1ccc(S(=O)(=O)NC[C@H]2CCCC3(CCC3)O2)cn1)c1ccccc1OCC(=O)NC 1875350351 JHDABFVICNYLNX-DENIHFKCSA-N 516.664 3.540 0 50 KHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(I)cc2)cc1OCC 1080274 NMSJTLZMEJYNTJ-UHFFFAOYSA-N 553.426 3.515 0 50 KHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(O)cc2)C1 14540941 GSIWUAWBYCKYSY-ZWEKWIFMSA-N 504.675 3.558 0 50 KHAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCCN3C)CC2)cc1)Cc1ccc2ncccc2c1 14978743 VRTBMOBVTDDRRL-SSEXGKCCSA-N 515.702 3.874 0 50 KHAA COc1cc([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)O 38139206 OJVARSAJUUDCES-AREMUKBSSA-N 542.544 3.949 0 50 KHAA COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586828 YJLOZTDSTGLBIQ-JOCHJYFZSA-N 539.581 3.633 0 50 KHAA biogenic O=C(Nc1ccc(-c2n[nH]c([C@@H]3CCN(Cc4ccccc4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386960 GWDGVOKXSNKPEM-HHHXNRCGSA-N 570.719 3.944 0 50 KHAA Cc1oc2nc1C(=O)N[C@H](C)CN(C(=O)c1ccc3nc[nH]c3c1)CC(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)N[C@@H]2C(C)C 2356138950 SVVJPOKTSIJLBN-VILGCMSXSA-N 620.736 3.531 0 50 KHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n32)c1 1176110 FTNZABIIWDTBEA-ZGOFBEGVSA-N 571.655 3.908 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC)cc3Br)c(=O)n2[C@H]1c1ccccc1OC 100595976 SSFFIXBEMWROIQ-JGTYQCAFSA-N 587.492 3.977 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(C3CN(C(=O)OCc4ccccc4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387111 PDUSMALYZHXSAH-UHFFFAOYSA-N 600.701 3.690 0 50 KHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3N2)cc1OC 2948337 RQMWPLBXSULEEJ-YJBOKZPZSA-N 531.963 3.666 0 50 KHAA COC(=O)[C@@H]1[C@]2(C)N=c3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3[C@H]3c4ccccc4O[C@@]312 245238618 WQZCEPIOPJANHK-VWEAEVHASA-N 518.978 3.567 0 50 KHAA Cc1nn(C)c(C)c1CCC(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N1C2 1857740681 ULKMBTODGLPIAU-DQAVEMKTSA-N 527.754 3.776 0 50 KHAA Cc1csc(NC(=O)Cc2ccc(NC(=O)c3nnn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)n1 1875351590 BFUKOIABRPEUSA-UHFFFAOYSA-N 503.466 3.759 0 50 KHAA Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 12700688 QFYLTUDRXBNZFQ-UHFFFAOYSA-N 512.941 4.000 0 50 KHAA in-vitro CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 100838372 FIWBQEPTJVYDJV-FQKMCRJQSA-N 580.659 3.530 0 50 KHAA COc1cccc(CCN2C(=O)c3cccc(N4CCN(C(=O)c5ccccc5-n5cccn5)CC4)c3C2=O)c1 102709698 OTXNIOBPWIEQEI-UHFFFAOYSA-N 535.604 3.682 0 50 KHAA CN(C(=O)COc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1)[C@H]1CCS(=O)(=O)C1 226848397 ABFLZJCDXHKIEB-LBPRGKRZSA-N 512.403 3.512 0 50 KHAA CN(C)c1ccc(C(=O)N2C[C@@H]3c4cccc(c4)OCCN(C(=O)c4ccncc4Cl)CCCNC(=O)[C@H]3C2)cc1 1875240708 GNPJHXXXBBLFJD-SXOMAYOGSA-N 576.097 3.698 0 50 KHAA Cc1ncc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@H](C)C(=O)N2C3)c(-c2ccccc2)n1 2100533434 OYXUAQXAKVAYBK-KHQWOPOFSA-N 622.770 3.547 0 50 KHAA Cc1[nH]nc2c1CC[C@@H](NC(=O)CC1(CN3CCC[C@H]3Cn3cc(-c4cc(F)c(Br)c(F)c4N)nn3)CC1)C2 2325830918 UPVYDBXMQPYEAL-SJORKVTESA-N 603.516 3.908 0 50 KHAA Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(CN4CCN(C)CC4)cc3)c2)c(=O)n(-c2ccccc2)n1C 2325839137 KCCUVPWPNGWFBG-UHFFFAOYSA-N 651.233 3.983 0 50 KHAA C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(=O)O 95561377 MNXGGTWKTCLFDT-CBEKSKLKSA-N 528.642 3.519 0 50 KHAA biogenic,in-vitro CCOC(=O)C1=C(CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)NC(=O)N[C@H]1c1ccco1 138446032 OSNKFMCEDLROBB-DEOSSOPVSA-N 570.631 3.957 0 50 KHAA COC(=O)C[C@H](c1cccc(Br)c1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225423609 ISIJDXLRYDZWAH-PLMTUMEDSA-N 555.425 3.584 0 50 KHAA biogenic COc1ccc([C@@H]2C3=C(O)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@@H](C)CC3=Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 888089633 TYKQAYWEXLQESB-NSKPZTFXSA-N 624.046 3.856 0 50 KHAA COc1cc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4cccc(c4)CCC(=O)N(C)CC(=O)N[C@H]3C2)ccc1O 952859557 YLMXUTKEUBBRSD-XTEPFMGCSA-N 573.646 3.514 0 50 KHAA COc1ccc2cc1OCCCCN(C(=O)CN1CCOC1=O)CC[C@@H]1c3ccccc3N(C(C)=O)[C@@H]1C2 1857703486 RTWXSBXLQQIBJN-ILBGXUMGSA-N 521.614 3.600 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)c1cn3ccc(C)cc3n1)CCCCNC2=O 1857704545 WRACYANKWYOSNQ-MGBGTMOVSA-N 670.767 3.875 0 50 KHAA COc1cc2nc3c(cc2c(OC)c1OC)CN(C(=O)Cc1csc(C)n1)CCN(C(=O)c1coc(C)n1)CCC(=O)NC[C@H]1CCCN3C1 1857726734 DGIFVNIJFIUVHZ-HSZRJFAPSA-N 705.838 3.772 0 50 KHAA Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C3(CCOCC3)C2)cc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 1875352654 ONSBGASEDPXTAY-FDFHNCONSA-N 523.630 3.739 0 50 KHAA CC(C)C[C@H]1NC(=O)CN(Cc2ccncc2Cl)CCCOc2cccc(c2)-c2nccn2CCNC1=O 2100534168 WWMPPDLKUBOKAG-RUZDIDTESA-N 539.080 3.530 0 50 KHAA C[C@@H]1C[C@@H](OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC(C)(C)C1 35338782 YKMYRAXRCXQAPE-GMKZXUHWSA-N 507.675 3.646 0 50 KHAA CCN(CC)C(=O)CN1C(=O)[C@]2(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c2ccccc21 245235674 NARPJTZOCATBAH-RMYVIZGWSA-N 589.696 3.594 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@@H](NC(C)=O)CC2 252523093 BWLXCNYANJTCOS-QRWLVFNGSA-N 578.691 4.247 0 50 KHAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)O)c2ccccc2)CC1 252694491 LJFXMYJWGWDOHP-OOOLTRJPSA-N 503.640 3.791 0 50 KHAA biogenic CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)c(OCC)c2)c2ccc3c(c2)OCO3)c1O 253496502 IJIKMRGKUQQPNT-GOSISDBHSA-N 538.553 3.644 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(OC)o3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1616091781 OPZDQIPOOLEBMS-SXOMAYOGSA-N 635.714 3.817 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc3scnc3c2)CCCNC(=O)Cn2nc(Cc3ccc(OC)c(OC)c3)nc2[C@@H](C)NC1=O 1772714498 TVSKDWNIJISLRQ-KVSUUNMHSA-N 718.881 3.646 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)COCc2ccccc2)CCNC(=O)COc2ccc(cc2OC)C1 1775978557 ADPLRBKSPXJOSU-DHUJRADRSA-N 639.790 3.674 0 50 KHAA O=C(CCn1cnc2ccccc2c1=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857700126 OARSDXUSJYTTCD-DEOSSOPVSA-N 516.642 3.802 0 50 KHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2Cc1cnc(-c2ccc(Cl)cc2)nc1 1857708277 YZRCMZQMJNOPDA-FCHUYYIVSA-N 523.996 3.598 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N3CCC[C@H]3c3cc(C)on3)cc(c1)-n1ccnc1-2 1857726118 XKQPSJCSBXVCNT-QHCPKHFHSA-N 513.554 3.830 0 50 KHAA Cc1cccc(-n2cc(CNC(=O)C3CCN(C(=O)[C@H]4Cc5c(F)cc(Br)cc5C(=O)O4)CC3)nn2)c1Br 2325836099 CQBGFIWEAKOLEA-JOCHJYFZSA-N 649.315 3.876 0 50 KHAA N[C@H](Cc1cc(I)ccc1F)C(=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 2325860924 ZDFFTFSKFJAOCH-IAGOWNOFSA-N 536.172 3.529 0 50 KHAA COc1ccc(C(=O)Nc2cccc(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)c2)cc1 1063327 YYVGRVZLBDBEGJ-UHFFFAOYSA-N 530.986 3.841 0 50 KHAA Cc1c(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)OC34CCCCC4)cc2)c(=O)n(-c2ccccc2)n1C 8768219 LSUPJLBIORQNKY-QFIPXVFZSA-N 502.571 3.941 0 50 KHAA COc1cc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)cc(OC)c1OC 20449210 QOOCHUCEJLFAOF-UHFFFAOYSA-N 521.614 3.661 0 50 KHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Br)ccc3N21 227130403 RAHSECQGGUPZRL-CFNVJGFXSA-N 507.384 3.696 0 50 KHAA CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]21 504217250 KGEPVCXTBBKCDN-IARJLFOVSA-N 654.757 3.995 0 50 KHAA biogenic COCCCN1CC(=O)N[C@@H]2CN(C(=O)Cc3ccccn3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615708835 LVDPBFDTXBGMKX-IHLOFXLRSA-N 630.742 3.539 0 50 KHAA CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(cc2)CN(C(=O)c2ccsc2)CCCCNC(=O)[C@@H](C)NC1=O 1704316882 DBGJAOQCAKLYDH-NRSKXHDUSA-N 645.826 3.677 0 50 KHAA CCOC(=O)[C@]1(CCC(C)C)CNC(=O)CCCN(C(=O)c2cnn3cccc(C)c23)CCNC(=O)COc2ccc(cc2OC)C1 1775981772 IDSVKMRTAPCWAR-DHUJRADRSA-N 649.789 3.727 0 50 KHAA O=C1NCCN(C(=O)c2cn3ccccc3n2)CCCOc2cccc(c2)[C@H]2CN(C(=O)c3ccc4ncsc4c3)C[C@H]12 1875239961 BIBIZYFQOMHNAX-RPBOFIJWSA-N 594.697 3.841 0 50 KHAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1 14536198 CFMJEEIJSKPHMZ-UHFFFAOYSA-N 503.647 3.580 0 50 KHAA COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(C(=O)c3cccc(C)c3C)C[C@@H]1OCc1cccc(c1)O2 952856553 MOSSNMRGERHBBT-CONSDPRKSA-N 616.715 3.963 0 50 KHAA Cc1nccc(-c2ccccc2)c1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCC(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C2 2100533382 MTJGQCOIIIUGSS-ZIXUXUIGSA-N 607.755 3.762 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)C3(c4ccc(C)cc4)CC3)C[C@@H]1NC2=O 2356162735 QJMAYNLXDLQOTQ-RRPNLBNLSA-N 569.658 3.522 0 50 KHAA COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1Cl 2906902 OMKXDAJVXNNYAE-UHFFFAOYSA-N 519.019 3.920 0 50 KHAA Cn1c(CN2C[C@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 12427809 MMNVYVLSJNKFIO-MRXNPFEDSA-N 505.522 3.961 0 50 KHAA O=C(OC[C@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)c1cccnc1 169292789 IMRLNFKFNFLWQF-WLPVSNDTSA-N 812.748 3.973 0 50 KHAA in-man CCCCc1ncc(CN2CC(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)N[C@H](C)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc3ccccc3)C2)[nH]1 1704321759 YNTMLQCGXXPGFP-WMZWFYQWSA-N 796.077 3.516 0 50 KHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCOc2cc(ccc2OC)-c2nc(c(C)o2)CNC(=O)[C@H](C(C)C)NC(=O)C1 1857699310 MESWQDBSMBHWPH-LJAQVGFWSA-N 608.740 3.755 0 50 KHAA CCN1CCN(C(=O)c2ccc3sc(=N)[nH]c3c2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875240706 GLHTYIOXRUZNPM-OAQYLSRUSA-N 661.829 3.983 0 50 KHAA C[C@H]1CN(C(=O)c2ccc(CNC(=O)C(=O)Nc3ccc(-c4n[nH]c(-c5ccccc5)n4)cc3)cc2)C[C@@H](C)O1 1875350826 BIPJVGDAUPRKAQ-BGYRXZFFSA-N 538.608 3.643 0 50 KHAA CCN1CCCCN(C(=O)Cn2nc(C)c3ccccc3c2=O)CC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 2356161355 RAXAKOVYYHKDQT-AREMUKBSSA-N 699.853 3.756 0 50 KHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 16700385 LESLQPRYIPPJCN-RQLGBQGVSA-N 512.653 3.903 0 50 KHAA N[S@@](=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)cc1 34132536 MMXOMFSKLMJQHL-GMYLUUGSSA-N 500.260 3.734 0 50 KHAA CC(=O)N1CCc2cc(Br)c(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)cc21 101450112 NREUFIAVOKLQOQ-UHFFFAOYSA-N 554.894 3.524 0 50 KHAA Cc1nc(C(C)C)sc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O 952863105 FTBHFCOQGLDGDH-UHFFFAOYSA-N 536.702 3.773 0 50 KHAA CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857725966 CEXUFBUVOGGIAX-JOCHJYFZSA-N 643.782 3.649 0 50 KHAA O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(O)CS[C@H]12 21991808 HJINVAQLVZRFTL-YIXXDRMTSA-N 500.576 3.731 0 50 KHAA in-vitro CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 253497387 LLIDXSLTGXJBBQ-BAODWMKVSA-N 647.427 3.684 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(C(=O)c3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952858566 DATMHMSUCPRVNE-URLMMPGGSA-N 616.715 3.610 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cc3c(nc1OC)CCC3)C2 1772707482 VFPCJDAOYVEYTH-HHHXNRCGSA-N 601.704 3.575 0 50 KHAA COc1c(C)cccc1C(=O)N1C[C@@H]2NC(=O)c3cc(cc(OCC4CC4)c3)OCC(=O)NCc3ccc(cc3)O[C@H]2C1 1772713994 ZVHACEZZABRGFL-VMPREFPWSA-N 585.657 3.503 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(C(=O)c2ccc(OC(F)F)cc2)CC1=O 2356139609 UNGRVYXFALWDFU-JGCGQSQUSA-N 598.691 3.863 0 50 KHAA COCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952866521 AQKXOBRPNIPUMO-FIBWVYCGSA-N 605.663 3.574 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)CCn1cccn1)CCCC(=O)N[C@H]2Cc1ccccc1 1772816977 FICMYAKWCARNIU-CUBQBAPOSA-N 660.801 3.606 0 50 KHAA COC(=O)c1cc(-c2cn(Cc3ccccc3C(=O)N3CCc4nc[nH]c4[C@H]3c3ccc(Br)cc3)nn2)n(C)n1 2325835914 XXUYTMKTDXFARV-AREMUKBSSA-N 601.465 3.787 0 50 KHAA CCCn1ccc([C@@H](C(=O)Nc2ccccc2OC)N(CCc2cn(C)nc2C)C(=O)c2ncc3n2CCCC3)n1 2325838994 FSCNKRAMALEGOK-MHZLTWQESA-N 558.687 3.941 0 50 KHAA COC(=O)c1c(NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)sc2c1CCCC2 1143918 XAAYZGHJTIUHHO-UHFFFAOYSA-N 501.424 3.581 0 50 KHAA Cc1ccc2cc(CN(CCCN3CCCC3=O)C(=O)c3cncs3)c(N3CCC[C@H](O)C3)nc2c1 39515430 RMNIRSLEISKVDG-QFIPXVFZSA-N 507.660 3.616 0 50 KHAA COC(=O)CCCCCNC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 253413876 VXFDCSUPHHGDMV-DEOSSOPVSA-N 597.709 3.905 0 50 KHAA biogenic O=C(Cc1ccc(N2CCNC2=O)cc1)N(Cc1cccc(OC[C@H]2CCOC2)c1)Cc1ccccn1 299757432 HIGBDJIEJWHXDY-DEOSSOPVSA-N 500.599 3.798 0 50 KHAA Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1c(F)ccc(C)c1Cl)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C 1772713879 VFPGALLUSPNZCH-RNAHPLFWSA-N 654.187 3.671 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(C(=O)CN1CCc3ccccc3C1)CCCCNC2=O 1857699769 XVXUWOTXJZAHDO-PSXMRANNSA-N 685.822 3.664 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1cscn1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857702581 DHAITOIPCBMIDQ-QCDSWUKFSA-N 756.882 3.857 0 50 KHAA Cc1nc2ccc(C(=O)N3CCCC(=O)N(CCC(C)C)CC(=O)N[C@@]4(CCCc5ccccc54)C(=O)NCC3)cc2nc1C 2356137598 QXDMHLQCOSEXNB-PGUFJCEWSA-N 612.775 3.822 0 50 KHAA CCOC(=O)COc1c(OC)cc(Cl)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1 1126722 KFQHQEROIVWHRM-NRFANRHFSA-N 520.007 3.731 0 50 KHAA CCOC(=O)C[C@@H]1C(=O)[C@H](CC(=O)OCC)[C@H]2N[C@H]1c1ccccc1OCCOCCOc1ccccc12 245254602 ATUVYQJPDSLKFI-DEQMQSMYSA-N 525.598 3.568 0 50 KHAA Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1 2851249 PRKRGFXSLPVXLT-UHFFFAOYSA-N 507.612 3.686 0 50 KHAA Cc1cccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCC(C)CC5)c(=O)c4=O)cc3)CC2)c1C 9502021 JCZNOEYBZITQAN-UHFFFAOYSA-N 500.643 3.710 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 97962748 YFPNNNAHDJEMQN-BJJGPXNVSA-N 547.416 3.649 0 50 KHAA CCOC(=O)C1=c2s/c(=C/c3ccc(OCC)cc3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(OCC)cc1 150399195 FGNRYHOADYZFNG-ZWYXHSNQSA-N 632.760 3.606 0 50 KHAA CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCOC 888088759 PYMZDSCUWAUICK-UPVQGACJSA-N 555.672 3.596 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CCC(F)(F)F)CC[C@H]1OCc1cccc(c1)O2 952861446 AFKBIZKPSGUCNO-BJKOFHAPSA-N 563.573 3.908 0 50 KHAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 1141508 XLGFHUAQORMMAX-UHFFFAOYSA-N 516.019 3.726 0 50 KHAA CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2sc(C(C)C)nc2C)CCCNC(=O)c2ccc3nc(O)n(c3c2)CCCNC1=O 1775978750 VJYKEFLPSLQELW-FNZWTVRRSA-N 639.823 3.724 0 50 KHAA COc1ccc(C(=O)[C@H](NC2CCN([C@@H]3CCc4ccccc4NC3=O)CC2)c2oc(C)cc(=O)c2O)cc1 1776111619 HNUHSMFQPYJJJX-RSXGOPAZSA-N 531.609 3.594 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)C1(N)CCCC1)CCCC(=O)N[C@H]2Cc1ccccc1 1800430463 NHQNWYFFXSIQAH-OZXSUGGESA-N 649.818 3.590 0 50 KHAA COC(=O)c1sc(NC(=S)N2CCN(Cc3ccc(F)cc3Cl)CC2)c(C(=O)OC)c1C 16361015 SZLDGENNFOSXEN-UHFFFAOYSA-N 500.017 3.937 0 50 KHAA CCOc1cc(CN2C[C@H](NC(=O)c3ccc(Cn4nc(C)cc4C)cc3)C[C@H]2C(=O)OC)ccc1OC 55575935 LKCXJMMVIAIIDM-RPBOFIJWSA-N 520.630 3.501 0 50 KHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N(C(=O)NC(C)C)C(C)C)[C@@H]21 334160364 CAULRTMVHTYREL-RUZDIDTESA-N 522.602 3.954 0 50 KHAA CCc1nccn1CCC(=O)N1C[C@@H]2NC(=O)CN(C3CC3)Cc3cccc(c3)Oc3cccc(c3)CO[C@H]2C1 952856504 KDKOUFSMKLHPGD-NSOVKSMOSA-N 543.668 3.518 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)CN(C)C2CCCC2)CCCNC(=O)c2csc1n2 1772818107 LZVWNQULGHQPLI-OUTSHDOLSA-N 665.886 3.963 0 50 KHAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCNC(=O)c3nn(C)c4c3C[C@@H](CC4)N(C)C(=O)CCC2)cc1 1857726333 MDCFZHVIUVFIBA-RUZDIDTESA-N 609.731 3.653 0 50 KHAA C[C@H](OC(=O)CCc1nc(O)c2c3c(sc2n1)C[C@H](C)CC3)C(=O)NC(=O)Nc1ccccc1F 1875352233 YDJGMJGYOXJMLK-OLZOCXBDSA-N 500.552 3.873 0 50 KHAA CC(=O)NCC(=O)N1CCCCN(Cc2cc(F)ccc2-n2cccn2)CCn2ccnc2-c2cccc(c2)OCCC1 2356134359 KDTWPJUTVOFXQH-UHFFFAOYSA-N 587.700 3.905 0 50 KHAA COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)Cc1csc(-c3ccccc3)n1)CCCNC2=O 2356139714 IMXDUKXYHLUOBK-PMERELPUSA-N 645.786 3.816 0 50 KHAA O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 670763 XUYXZISHMPIQJJ-UHFFFAOYSA-N 582.704 3.760 0 50 KHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(COc4ccc(F)cc4F)o3)c(=O)n2[C@H]1c1ccccc1 8455236 IBPLJAHIHZQWFU-JGTYQCAFSA-N 522.529 3.858 0 50 KHAA O=S(=O)(/C=C/c1ccccc1)N1CCC(Oc2cccc(CN3CCN(c4ncccn4)CC3)c2)CC1 20908331 UZYVNHJQHYEQEY-CIAFOILYSA-N 519.671 3.643 0 50 KHAA CC(=O)c1ccc(N2CCN(c3nc(-c4cc(C)cs4)ccc3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 102575362 DWPFQWHIYOVPDL-OAQYLSRUSA-N 538.695 3.565 0 50 KHAA CCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O 253387754 IWRKIHCCVLZYGK-YNJKOYDBSA-N 555.672 3.966 0 50 KHAA biogenic CCOc1cc(CN2C[C@@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)ccc1OC 299755433 CPUIITVFLRBJFP-UNMCSNQZSA-N 561.561 3.623 0 50 KHAA CC[C@H](C)[C@H]1NC(=O)c2ccc(cc2)CN(C(=O)c2cc(C)nc(C)c2)CCCCNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC1=O 1704317437 JIZBGKVTOMHXLL-JKUMIAJFSA-N 698.865 3.636 0 50 KHAA CCOc1ccc(CCCC(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C)CCCN3C(=O)CC(C)C)cc1C 1704342154 JFINURLDKPIQDG-SVBPBHIXSA-N 542.765 3.793 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)CCC(F)(F)F)CCNC2=O 1857726444 QZVBNHRMBPKDLI-AREMUKBSSA-N 616.641 3.761 0 50 KHAA O=C(NCCCO[C@@H]1CCOC1)C(=O)Nc1ccc(-c2nc3cc(Br)ccc3s2)cc1 1875352848 RMEBLVGVJKFWJW-QGZVFWFLSA-N 504.406 3.976 0 50 KHAA COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(COC(=O)c3cccnc3)c3c(c2OC)OCO3)CCN1C 44459641 USQFTJRDRWWXGG-PKTZIBPZSA-N 548.548 3.634 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OC)c(I)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 150356445 PAZMJVBCHJQBGP-JWWRODRKSA-N 730.318 3.745 0 50 KHAA COc1cc2c(cc1OC)[C@]13CCN4CC5=C(C6=C7CN8CC[C@]9%10c%11cc(OC)c(OC)cc%11N%11C(=O)C[C@H](O6)[C@H]([C@H]7C[C@@H]89)[C@@H]%11%10)O[C@@H]6CC(=O)N2[C@H]1[C@@H]6[C@H]5C[C@H]43 247923969 DDRMQYJDYAFROU-YLYZPHEGSA-N 758.872 3.888 0 50 KHAA COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ccc(C)s1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952859574 YPOMVCOXDHSCHD-NDEPHWFRSA-N 602.761 3.641 0 50 KHAA Cc1cccc(-c2cccc(C(=O)N3CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c4csc(n4)[C@H](Cc4ccccc4)NC(=O)C3)c2)c1 1704321417 NPOKZDYDYGYVLW-FKCHJGJPSA-N 779.964 3.897 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)CCCNC2=O 1704324250 ZTTVOLIIDKNAMO-JOCHJYFZSA-N 594.684 3.776 0 50 KHAA CN(c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 982900 CQWBJMCDJTUQLY-UHFFFAOYSA-N 552.472 3.679 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(Cc3cccc(O)c3)CC(=O)N1CC2 1704319626 YVKUODXRCKQDFE-PMERELPUSA-N 518.610 3.795 0 50 KHAA CCN1CCN(C(=O)CC(C)C)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1857724613 KJRRQNDOFZWHGJ-JOCHJYFZSA-N 569.747 3.694 0 50 KHAA COc1ccc2cc1OCCCN(S(C)(=O)=O)CCCCN(C(=O)COc1cccc(Cl)c1)CCn1ccnc1-2 2356134711 YTSZJJOMKVQKFE-UHFFFAOYSA-N 591.130 3.944 0 50 KHAA O=C(OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2864369 SWVLEUHMCWEYEK-UHFFFAOYSA-N 505.552 3.782 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 2884297 JYUGCOHAQANNGM-UHFFFAOYSA-N 538.601 3.856 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(C(=O)OCC)c3)N(Cc3ccccn3)C2=O)cc1 59630671 ZGCQZUSHKQNWPI-XMMPIXPASA-N 544.564 3.801 0 50 KHAA COc1cc2c(cc1OC)[C@@H]1c3ccc(cc3)OCCOCCN(C(=O)c3cccc(OC)c3OC)CC(=O)N1CC2 1704322771 OFBAGCSXVQUNBZ-PMERELPUSA-N 576.646 3.747 0 50 KHAA CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(C(=O)c2ccccc2)cc1)N1C(=O)c2ccc(Br)cc2C1=O 2869567 DTZSBKWDXQUAIW-QHCPKHFHSA-N 584.444 3.823 0 50 KHAA COc1ccc(C(OC[C@@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O[C@@H]3CCCCO3)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 101132022 IWOLKNXGXZJHEV-HEXIBUBQSA-N 630.694 3.733 0 50 KHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccs3)C4=O)C2)C1 101598743 VDTDSTGQCUXQHV-RTWAWAEBSA-N 536.698 3.868 0 50 KHAA CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 215967922 PSSMFCODGOWOEB-HGRSZUBTSA-N 733.723 3.683 0 50 KHAA NC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2CCCCC2)cc(=O)c1O 253399377 CWVKUUMRGKIHNH-VWLOTQADSA-N 518.610 3.895 0 50 KHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3n[nH]c4c3CCC4)C[C@@H]1NC(=O)CC2 952862461 ABHVIWHCUQOYNC-BJKOFHAPSA-N 516.598 3.562 0 50 KHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCNC(=O)[C@H]2C[C@@H]3CCCN3[C@@]23C(=O)N(CCC1)c1ccccc13 2356133869 IZDFBAIXENZEGX-OQIQTSLJSA-N 570.669 3.603 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC 6487877 WDSKBRJAIZMOPA-NWKGEQBZSA-N 573.465 3.587 0 50 KHAA COC(=O)CN[C@@H](c1ccccc1Cl)c1cc(Br)ccc1NC(=O)CCN1CCOCC1 19772755 CZVMEYOPRBGLDF-QHCPKHFHSA-N 524.843 3.615 0 50 KHAA CCCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 100839411 DDNQBIOKCHENKE-OGRZUZBBSA-N 536.650 3.994 0 50 KHAA COc1cnc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc1N=c1cc[nH]cc1OC 1250233411 QVOGVAVHOLLLAZ-UHFFFAOYSA-N 534.523 3.769 0 50 KHAA Cc1cccc2nc(COCC(=O)N3C[C@H]4NC(=O)CCc5ccc(O)c(c5)Oc5cccc(c5)[C@@H]4C3)[nH]c12 1875240984 MONSPTLVVOMPME-LADGPHEKSA-N 526.593 3.943 0 50 KHAA Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)N(C)C(=O)OCc2ccccc2)c(C)c2c1OC(C)(C)C2 1988182090 GFORNBMHIWWRNW-QFIPXVFZSA-N 574.700 3.630 0 50 KHAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 9262230 YSSQJTITJBLPJV-GOSISDBHSA-N 519.421 3.508 0 50 KHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCN(Cc3cccc4ccccc34)CC2)c1C(=O)OC(C)C 20294987 FSVQIDKRBZNHCL-UHFFFAOYSA-N 508.644 3.630 0 50 KHAA CC(C)C[C@H]1NC(=O)c2cc(on2)CN(C(=O)CCc2nc3ccccc3s2)CCNC(=O)Cn2nc(-c3ccccc3)nc2[C@H](C)NC1=O 1772713061 BDBXCHKQMWEAAV-BKMJKUGQSA-N 697.822 3.656 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)Cn3nc(C(F)F)cc3C)C[C@H]1C(=O)NCc1nc-2oc1C 2356135183 SKQXUHDDYPEPKN-URXFXBBRSA-N 664.666 3.947 0 50 KHAA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Br)o1 1129283 IKNZRJKNPDINSX-UHFFFAOYSA-N 506.403 3.920 0 50 KHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(I)cc2)C3=O)cc1 6172776 IJYJFRQNEQHPJZ-UHFFFAOYSA-N 533.299 3.623 0 50 KHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(=O)c5cccs5)cc4)CC3)C2=O)cc1 100176627 JCDYJRVXFXOPEV-HSZRJFAPSA-N 517.607 3.610 0 50 KHAA COc1cccc(OCC(=O)N2CCNC(=O)c3ccc(OC)c(c3)OCCn3nc(-c4ccccc4)nc3[C@@H](C(C)C)NC(=O)C2)c1 1857724356 WYOUAXWHBISBCX-JGCGQSQUSA-N 656.740 3.506 0 50 KHAA CCOCC(=O)N1CCN(C(=O)c2cccc(N(C)C)c2)CCC(=O)NC[C@H]2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1 1875240049 GHHJKIWUJNJTFJ-RUZDIDTESA-N 690.842 3.570 0 50 KHAA O=C(c1ccc2c(c1)OCO2)N1CCCCN(C(=O)[C@@H]2CCc3ncnn3C2)CCCn2ccnc2-c2cccc(c2)OCC1 2356137066 QJWHZRLPJFWQTK-AREMUKBSSA-N 611.703 3.667 0 50 KHAA CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC 16361699 NDMFZCZMYSIAGX-NRFANRHFSA-N 504.992 3.784 0 50 KHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(C)cc1)CCCNC2=O 1704317391 IUZACLJMYTXLEW-LJAQVGFWSA-N 659.759 3.684 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@H](CCO3)NC(=O)CCN(S(=O)(=O)Cc1ccc(F)cc1)CCNC(=O)CC2 1857723990 GOSIKWJTWZCSGL-MHZLTWQESA-N 625.719 3.734 0 50 KHAA Cn1cncc1C(=O)N1CCCNC(=O)[C@H]2CN(C(=O)c3cc4ccccc4s3)C[C@@H]2c2cccc(c2)OCC1 1875239915 YPZSYFPVCSAIRE-RPWUZVMVSA-N 557.676 3.532 0 50 KHAA COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1 1382164 ZVWPOIUAPXDLMB-NDEPHWFRSA-N 527.673 3.806 0 50 KHAA in-vitro Cc1ccn(CCC(=O)N(Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)C[C@@H]2CCCO2)n1 14954473 BNBJAUGMBLLMLF-SANMLTNESA-N 503.647 3.663 0 50 KHAA COc1cccc(CO[C@H]2CN(Cc3c(C)n(C)n(-c4ccccc4)c3=O)CC(=O)N(CCc3ccccc3)C2)c1 102405239 HVFZJSJAUNSXOI-PMERELPUSA-N 554.691 3.965 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c3c(c2)OCO3)C[C@H]1C 888089490 HMBLDLRTELJKAI-XOQCWRCGSA-N 638.029 3.576 0 50 KHAA COc1cc2ccc1CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN(C(=O)c1ccc(-n3cnnc3)cc1)CCCCNC(=O)c1ccc(OC)c(c1)O2 1857700130 OKBVSXUOILZOEC-IVUOSGLUSA-N 816.916 3.981 0 50 KHAA CC[C@@H]1NC(=O)CCCN(C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)CCCNC(=O)c2ccc(OC)c(c2)Oc2ccc(cc2F)CNC1=O 1857707347 OXJPGIKYYGZVMP-MHZLTWQESA-N 686.741 3.673 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c(C3CN(Cc4ccccc4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875386869 BJSNQGNMVYQKDQ-UHFFFAOYSA-N 556.692 3.554 0 50 KHAA O=C(Nc1ccc(-c2n[nH]c([C@H]3CCCN(C(=O)OCC4CC4)C3)n2)cc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 1875387026 KDURDPIJEUHGAI-VWLOTQADSA-N 592.722 3.680 0 50 KHAA Cc1ccc(-c2nn(C)cc2[C@@H](C(=O)NC2CC(F)(F)C2)N(C(=O)c2cccc(F)c2O)[C@H]2CCOC2)o1 2325823530 VZEOFXJURFCAEX-AOMKIAJQSA-N 532.519 3.720 0 50 KHAA CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c(C(=O)NCc2ccco2)n1 2792697 UJKKITZYVNJBOA-UHFFFAOYSA-N 529.317 3.920 0 50 KHAA CC(C)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 8682350 PWOGWTPEWURYSB-VWLOTQADSA-N 527.668 3.513 0 50 KHAA CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@@H]1CN(C(=O)c3cc(O)nc(CC)c3)CC[C@@H]1OCc1cccc(c1)O2 1616092202 RZMDYGRXGBGRKW-IZLXSDGUSA-N 588.661 3.542 0 50 KHAA COc1ccc2cc1Oc1cccc(OC)c1CNC(=O)[C@@H](C(C)C)NC(=O)CN(S(=O)(=O)c1ccc(F)c(F)c1)CCCCNC2=O 1857699650 XNKBIMZJSFXHGD-WJOKGBTCSA-N 688.750 3.746 0 50 KHAA Cc1nc(-c2cccnc2)ncc1C(=O)N1CCNC(=O)c2cccc(c2)OCCn2nc(-c3ccccc3)nc2[C@H](C(C)C)NC(=O)C1 1857710927 BKJMJVJXIIMDCA-HKBQPEDESA-N 659.751 3.884 0 50 KHAA COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C)NC(=O)CN(C(=O)COc1ccc(Cl)cc1)CCNC2=O 1875239992 CLBOIZYYODMVPZ-OAQYLSRUSA-N 633.105 3.514 0 50 KHAA COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)C(C)C)cc2ccccc12 4534138 QBKHTBZTARAYHC-RKKDRKJOSA-N 679.822 3.717 0 50 KHAA CCOC(=O)N1CCC(N2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)CC1 12135784 XQBBLYPECBSCEC-UHFFFAOYSA-N 511.022 3.879 0 50 KHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(NC3CCOCC3)cc12 14744362 WHIJEBCMBFMDHX-UHFFFAOYSA-N 505.575 3.723 0 50 KHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 20602308 KIEYXDKYCKUUOW-YJADQXIJSA-N 503.653 3.769 0 50 KHAA COCCCN1CC(=O)N[C@@H]2CN(C(=O)C(C)C)CC[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)C1 1616108585 FKIBPWDFHFWESC-FTJBHMTQSA-N 539.673 3.598 0 50 KHAA CCc1nc(C)c(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(C(=O)CCc2ccc4c(c2)OCO4)CCCN3C(=O)c2ccccc2)o1 1704343261 VQAQTRQREWLSAK-NSOVKSMOSA-N 657.768 3.761 0 50 KHAA COc1cc2ccc1OCCCNCCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C 1775978031 AREDEXUAGDEEFW-DEOSSOPVSA-N 545.640 3.636 0 50 KHAA O=C([C@H]1CCS(=O)(=O)C1)N1CCCCN(Cc2c[nH]c3ncccc23)CCn2ccnc2-c2cccc(c2)OCCC1 2356134218 DWKVQGUZSUJICC-VWLOTQADSA-N 590.750 3.755 0 50 KHAA Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc5c(c4)C(=O)N(c4cccc(C)n4)C5=O)cc3C2=O)n1 1216674 XOIWUPKVHNMLOG-UHFFFAOYSA-N 502.486 3.926 0 50 KHAA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2Cl)cc1 2879121 QEWMWYNQKVRAMP-UHFFFAOYSA-N 550.058 3.722 0 50 KHAA CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1 205740383 LHGUZCKPFXXVPV-GOSISDBHSA-N 528.675 3.508 0 50 KHAA in-vitro COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586083 PVSJRVAVYUZWAS-UVMMSNCQSA-N 713.898 3.565 0 50 KHAA biogenic COc1cc2cc(c1OC)-c1cncc(c1)C(=O)NC1(CC1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(Cc1nc3ccccc3[nH]1)C2 1772714175 DHXJWXMYSQMPPV-MUUNZHRXSA-N 639.757 3.567 0 50 KHAA COc1ccc2cc1OCCN(C(=O)Cc1csc(C)n1)CCCNC(=O)[C@H]1CN(C(=O)/C=C/c3ccccc3)C[C@H]21 1875240101 IFSWSRCZINBNBW-YGKRGFLPSA-N 588.730 3.686 0 50 KHAA Cc1cc(C)n(Cc2cccc(C(=O)N3CCCNC(=O)CC[C@H](c4ccccc4)CCNC(=O)C3)c2)n1 1875240253 OCVNOWNOCUTHFL-SANMLTNESA-N 515.658 3.581 0 50 KHAA COc1ccc2c(c1)C=C(CN1CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C1)CO2 1940196504 OXONHQKWFVINHT-GDLZYMKVSA-N 587.721 3.766 0 50 KHAA COc1cc(=O)c(C(=O)N2CCC[C@](O)(c3cn([C@@H](C)c4ccc(F)c(Br)c4)nn3)CC2)nn1-c1ccc(F)cc1 2325830937 VJTXAKDCVOKHJI-YMGMXPECSA-N 629.462 3.997 0 50 KHAA COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 2937653 KXFXPSSIIMSYTA-UHFFFAOYSA-N 531.435 3.653 0 50 KHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCc5ccccc5F)C4)c3C2=O)CCO1 11788593 METGDJBUEGSLHG-RTWAWAEBSA-N 507.606 3.955 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 97962761 BZITWYLPLGOYCN-QPNXRCJGSA-N 637.714 3.958 0 50 KHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccc(O)cc23)c(C(=O)O)c1 150345955 UROXVNHIYQXTRA-LFERIPGTSA-N 644.706 3.540 0 50 KHAA CC1(C)OC[C@H]([C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N2C(=O)[C@@H](Oc3ccccc3)[C@@H]2/C=C/c2ccccc2)O1 229774364 SIJCESLFPDXFCO-XRWQLSLPSA-N 507.583 3.755 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2 253409423 LUPYEDBRDJKHAF-VWLOTQADSA-N 627.702 3.884 0 50 KHAA biogenic COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@@H]4c2ccc(OCC(N)=O)c(OC)c2)cc1OC 263584933 CFUNHFIJWVTPHG-GOSISDBHSA-N 531.517 3.791 0 50 KHAA biogenic CCCC[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1nc(C)no1 888088672 LFEAOYGZZDNCNU-UPVQGACJSA-N 593.681 3.842 0 50 KHAA COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2)C[C@H]1C 888089193 NYFNLDVKBUNNPO-QCMSLDSMSA-N 563.994 3.839 0 50 KHAA Cc1cc(C(=O)N2C[C@@H]3C[C@H]2C(=O)NCCCCN(Cc2ccc(S(C)(=O)=O)cc2)CCCN3C(=O)CC(C)C)c2c(C)noc2n1 1704319330 UVOGMSNFUGZULA-WNJJXGMVSA-N 666.845 3.503 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)/C=C/c1ccccc1)CC(=O)N[C@@H](C(C)C)C(=O)NCc1nc-2oc1C 1775983628 PMUIBLQFKOXHAS-BBTLOVRBSA-N 560.651 3.740 0 50 KHAA CN1CCn2nc(C(=O)N3CCCCN(S(=O)(=O)c4cccc(Cl)c4)CCOc4cccc(c4)-c4nccn4CCC3)cc2C1=O 2356134130 ZTCOSMGYPRXJDR-UHFFFAOYSA-N 666.204 3.882 0 50 KHAA CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 646013 HEEKHHPKDIKBND-UHFFFAOYSA-N 594.111 3.594 0 50 KHAA CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)cc1OC 1126742 OIKXLYHYPUHWIQ-QRQCRPRQSA-N 518.035 3.788 0 50 KHAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2870742 ZKOQZUJMWXRMEP-KRWDZBQOSA-N 514.069 3.698 0 50 KHAA COC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC 101136974 WUOKNJNBPFFTIE-BPFKRQCSSA-N 520.534 3.681 0 50 KHAA COc1cc2ccc1CNC(=O)COc1cc(ccc1C)C(=O)N[C@H]1CN(C(=O)c3cc(-n4cccn4)ccc3Cl)CC[C@H]1O2 2356163331 YMRISVOELCBKII-WUFINQPMSA-N 630.101 3.943 0 50 KHAA COc1ccc2cc(CNC34CC5CC(CC(C5)C3)C4)c(N3CCC(=O)N(CCN(C)C)CC3)nc2c1 12190450 HYQVCRVSHKPMCX-UHFFFAOYSA-N 505.707 3.902 0 50 KHAA COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1oc(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc(=O)c1O 225421429 FLSVFIUHBMFIDF-UCFCWBNQSA-N 518.610 3.945 0 50 KHAA biogenic COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1ccc(CN3CCCCC3)cc1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O 952858567 DCOFBLJJDWGGCC-UMSFTDKQSA-N 693.849 3.898 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2ccncc2Cl)CC1=O 2356136574 ZXFXLZIQQZLTPU-SSEXGKCCSA-N 554.135 3.670 0 50 KHAA COc1cc(CN(C(=O)CCn2nc(C)cc2C)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 102531344 GOXLNNFBHJCUNM-QHCPKHFHSA-N 539.702 3.983 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@H](NC(C)=O)CC2 252568959 VROQZVAFUZNIKA-IUHGXVSZSA-N 561.679 3.992 0 50 KHAA CCCn1ccc([C@H](C(=O)Nc2ccccc2OC)N(CCc2cn(C)nc2C)C(=O)c2ncc3n2CCCC3)n1 2325838993 FSCNKRAMALEGOK-HHHXNRCGSA-N 558.687 3.941 0 50 KHAA O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 4552312 AIJAKDWIPKLHEV-RRPNLBNLSA-N 526.593 3.718 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CCc1ccccc1 14745398 BNEAGOBBDMSMGN-DEOSSOPVSA-N 533.629 3.606 0 50 KHAA O=C(CN1C(=O)/C(=c2/sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1cccc(Br)c1 33355360 NTKPYALRPNUPRU-QURGRASLSA-N 531.391 3.575 0 50 KHAA C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC 222108067 TUWMKPVJGGWGNL-UHFFFAOYSA-N 513.554 3.775 0 50 KHAA investigational Cc1nc2n(n1)CC(=O)N[C@@H](C(C)C)CN(C(=O)CCc1cccnc1)CC(=O)N[C@@H](CC(C)C)c1nc(cs1)C(=O)N[C@H]2Cc1ccccc1 1704317456 IUTNRXPLSUHJIW-OIFRRMEBSA-N 713.909 3.971 0 50 KHAA CCCCc1ncc(CN2CCCNC(=O)[C@H]3CN(C(=O)CCn4nc(C)cc4C)C[C@@H]3c3cccc(c3)OCC2)[nH]1 1875242196 MLELKNNHTWNNBS-WDYNHAJCSA-N 575.758 3.599 0 50 KHAA Cc1cc(=NC(=O)NCc2nnc(C3CN(C(=O)OC(C)(C)C)C3)s2)[nH]n1-c1cccc(Cl)c1 1875351220 OPTSGPRELSDSKD-UHFFFAOYSA-N 504.016 3.764 0 50 KHAA N[C@@H](Cc1ccc(NC(=O)c2cn(-c3ccncc3)nc2-c2cccc(Br)c2)cc1)C(=O)O 2325851776 IXJXAHJNZPWVHH-NRFANRHFSA-N 506.360 3.904 0 50 KHAA CCOC(=O)Cc1nnc(NC(=O)[C@H](CC)Sc2nnc3c4cc(Br)ccc4n(C)c3n2)s1 2746329 RYUFNNUXJBPWIR-ZDUSSCGKSA-N 550.464 3.746 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(Br)c3)c(=O)n2[C@H]1c1ccccc1Cl 100534010 TVFVXDQDJPAPFP-OLROSQPISA-N 533.831 3.920 0 50 KHAA Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc3cc(-c4nc5ccccc5s4)c(=O)oc3cc2N(CC(=O)O)CC(=O)O)c1 200164494 UDCVOQKFOJLSID-UHFFFAOYSA-N 691.671 3.787 0 50 KHAA in-vitro COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(OC)c3c(c2)OCCO3)C[C@H]1C 888089590 PTNIEIVGIACRRZ-FGUXERLGSA-N 652.056 3.618 0 50 KHAA COCCCN1CC(=O)N[C@H]2CN(Cc3cnc(C)[nH]3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 952855942 UVUAGFGBFJSFEK-URLMMPGGSA-N 605.736 3.606 0 50 KHAA CCOC(=O)[C@]1(CC2CC2)CNC(=O)CCCN(C(=O)c2ccc3scnc3c2)CCNC(=O)COc2cc(ccc2OC)C1 1775980685 HGEMMPOSLDDQCF-XIFFEERXSA-N 636.771 3.744 0 50 KHAA COc1ccc2cc1OCC(=O)NCc1cc(C(=O)N[C@H](C)c3cn4ccsc4n3)cc(c1)-n1ccnc1-2 1857725850 PQCLWJUBSGUHIJ-MRXNPFEDSA-N 528.594 3.757 0 50 KHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N1C[C@@H](NC(=O)Cc3ccc4c(c3)OCO4)C[C@H]1C(=O)NCc1nc-2oc1C 2356133737 ATVMHCBAOGWOQM-ZCYQVOJMSA-N 654.676 3.776 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1cn(-c3ccccc3)nn1)CCCCN(C(=O)[C@H]1CCn3ncnc3C1)CCn1ccnc1-2 2356136972 CYXHIIOTXPIUBD-MHZLTWQESA-N 664.771 3.527 0 50 KHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 1127053 KANXFOUBSDWCAR-UHFFFAOYSA-N 504.536 3.694 0 50 KHAA C[C@@H](C(=O)N1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1)c1n[nH]c(=O)c2ccccc12 12208484 IFDRJEDAVSEOAA-LJQANCHMSA-N 527.625 3.694 0 50 KHAA CN(C(=O)COc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1)[C@@H]1CCS(=O)(=O)C1 226848389 ABFLZJCDXHKIEB-GFCCVEGCSA-N 512.403 3.512 0 50 KHAA COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 263586456 UPKPCFNNDPDURE-HPJWIMSGSA-N 597.709 3.915 0 50 KHAA biogenic Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccccc3OCCN(C)C)C[C@@H]1NC(=O)CN(C)C2=O 952863995 HFDVXGYVSKMXAV-IZEXYCQBSA-N 572.706 3.699 0 50 KHAA CCOCCOc1ccccc1C(=O)N1C[C@@H]2NC(=O)CN(C)C(=O)c3ccc(C)c(c3)Oc3cccc(c3)CO[C@H]2C1 952865812 XTQMBRMZKJXTOI-FIBWVYCGSA-N 587.673 3.814 0 50 KHAA COc1ccc2cc1OCCN(C(=O)c1ccc3c(=O)n(C)cnc3c1)Cc1cc(CN3CCOCC3)cc(c1)-n1ccnc1-2 1857726442 QYNMHUKUJKXFNX-UHFFFAOYSA-N 606.683 3.662 0 50 KHAA COc1ccc(C(=O)N2CC(=O)N[C@H](Cc3ccccc3)c3nc(cs3)C(=O)N[C@H](C)c3nc(co3)C(=O)N[C@H](CC(C)C)C2)c(OC)n1 2356162305 HASJXTHHIOCXIW-KIFXHHALSA-N 689.795 3.735 0 50 KHAA COc1ccc(OC)c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)c1 2544690 RCZNBYZLWHSZNG-UHFFFAOYSA-N 501.572 3.808 0 50 KHAA CCOC(=O)C1=C(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)NC(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)=C(C(=O)OCC)C1c1ccccc1 252470043 REVLNVASBNRPMS-BETQZWDCSA-N 705.856 3.570 0 50 KHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(C(=O)c1cc(C3CC3)no1)C2 1772703423 FWHNNYJPMGWKRB-XMMPIXPASA-N 561.639 3.548 0 50 KHAA Cc1oc2nc1C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)NCCN(C(=O)[C@H]1CC[C@@H](O)CC1)CCCC(=O)N[C@H]2Cc1ccccc1 1772817240 JSSNNECVMCSHSX-GIBNYFNHSA-N 664.829 3.870 0 50 KHAA CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2nc3cccnc3s2)CC1 1875351453 WPZLMOFDTOVLFO-SFHVURJKSA-N 560.554 3.747 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2189795 XRXBZEOSLTWRSX-RISWYLRJSA-N 574.611 3.774 0 50 KHAA CCOC(=O)c1c(NC(=O)CSC2=N/C(=C/c3cnn(C)c3)C(=O)N2CC(C)C)sc(C)c1C 2786121 NXLYXWJEDCTTMI-CAOOACKPSA-N 503.650 3.842 0 50 KHAA CSCC[C@H](NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1)C(=O)O 2920901 GTBKMENUFIXGPI-ODUNQGDFSA-N 546.237 3.898 0 50 KHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 14539510 XTCNLYBPFIVGDK-FBLLAGFSSA-N 526.653 3.520 0 50 KHAA COc1ccc(-n2c(=O)nc(O)c3cc4c(nc32)C[C@@H](C)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)C4=O)cc1 824695223 SFHCFQWIWBQHDT-YASQENCXSA-N 563.950 3.555 0 50 KHAA biogenic COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3ccc(F)cc3)C[C@@H]1OCc1cccc(c1)O2 952862147 GGYCTDBVRFCRTK-KYJUHHDHSA-N 592.668 3.846 0 50 KHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)c2o1 1776111726 NCVQZYIEDMGFOP-FQEVSTJZSA-N 548.577 3.641 0 50 KHAA Cc1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cc(S(N)(=O)=O)c1C 1857702183 CMPIDRGCBBWXDS-DEOSSOPVSA-N 527.687 3.580 0 50 KHAA O=C1NCCN(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)[C@H]1c1ccc(Br)cc1 2325837380 KTHQKLIIFGIXFR-VWLOTQADSA-N 617.953 3.927 0 50 KHAA CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)C1=O 3783527 SBJLJOFPWOYATP-XMMPIXPASA-N 509.614 3.625 0 50 KHAA in-vitro O=C([C@@H]1COc2ccccc2O1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 19594957 KXKPXWBYPPTUGY-PMERELPUSA-N 528.653 3.609 0 50 KHAA Cc1ccc(S(=O)(=O)N/N=c2\c(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccc(C)c4c(C)ccc2c43)cc1 102319651 QJEZOFYQLYGERV-JOKXDOCYSA-N 546.674 3.691 0 50 KHAA CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1 231558892 DJOVLOYCGXNVPI-UHFFFAOYSA-N 555.601 3.897 0 50 KHAA in-vitro COC(=O)c1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)sc(C)c1C 247864159 WYTMSLGWTKPGMU-KULRPLDZSA-N 514.003 3.545 0 50 KHAA COc1cc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471334 PQDZDZCNJQJURD-FQEVSTJZSA-N 503.507 3.822 0 50 KHAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)Cc5cccc(C)c5)CC4)c3C2=O)c1OC 12099302 DOSIKDHHQIHKHA-UHFFFAOYSA-N 513.594 3.700 0 50 KHAA O=C1C[C@H](N2CCN([C@H]3CC(=O)N(c4cc(Cl)cc(Cl)c4)C3=O)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1 22458116 JUHLTSMFMMAKOI-PMACEKPBSA-N 570.260 3.882 0 50 KHAA Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccccc5Br)o4)[C@@H]3SC2)s1 150399689 WXVSYCYRIXCOJE-UTKZUKDTSA-N 623.532 3.926 0 50 KHAA CN1C(=O)N[C@@](C)(c2ccc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc4ccccc4c3)cc2)C1=O 2325871552 PZNBJRNEBHKQOZ-DHIFEGFHSA-N 568.655 3.991 0 50 KHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NCc3ccc(CO)o3)cnc2n1CCc1ccccc1 14747660 NJBBCIQTYVJJJM-QHCPKHFHSA-N 518.570 3.881 0 50 KHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 16699906 KVPVJGHDFPBLQB-ZMIGGIFCSA-N 506.624 3.984 0 50 KHAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 95101049 SKTWVKMQYXXWNY-UHFFFAOYSA-N 789.036 3.997 0 50 KHAA in-vitro CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21 1690101437 JGLMVXWAHNTPRF-CMDGGOBGSA-N 849.954 3.504 0 50 KHAA Cc1noc(C)c1CCC(=O)N1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)C1 1704317425 JEYYQASNQXGOCJ-LJAQVGFWSA-N 648.164 3.828 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)[C@H](N)Cc2ccccc2)CCCNC(=O)c2csc1n2 1772817816 SGIZJTRZCPDYAD-AHPZMPFVSA-N 673.865 3.659 0 50 KHAA COCC(=O)N1CCCOc2ccc(cc2OC)-c2nc(c(C)o2)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC1 1775984252 LJUGVEDFNFIQOD-SANMLTNESA-N 617.703 3.521 0 50 KHAA CN[C@H](Cc1ccc(F)cc1)c1cn(CC2(O)CCN(C(=O)c3cc4cc(Cl)ccc4n3C)CC2)nn1 2325861340 NETSWPHSHDCZMT-JOCHJYFZSA-N 525.028 3.733 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2918521 QAZVASHKMXBZDQ-ZDQFFALBSA-N 506.624 3.904 0 50 KHAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 6142694 YCNBZPASAWZNDU-UHFFFAOYSA-N 551.716 3.964 0 50 KHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1Cl 6487584 ZZZCFNBBQNVYLT-CMYPOMNDSA-N 577.442 3.577 0 50 KHAA O=C1CCc2ccc(cc2)Oc2cccc(c2)CO[C@H]2CN(Cc3ccc(-c4cc[nH]n4)o3)C[C@@H]2NC(=O)CCN1 952868422 OGTQLQNOBSAFIG-YTMVLYRLSA-N 555.635 3.800 0 50 KHAA CC(C)[C@@H]1NC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CN(C(=O)c2ccns2)CCCNC(=O)c2csc1n2 1772817443 POHBOCLRKPMUKM-CYFREDJKSA-N 637.813 3.859 0 50 KHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(Cc4cc(=O)n5ccsc5n4)C3)[C@@H]2CCCC(=O)N1 1857725031 SPYZIVZHCOZIBS-LBDJIDRHSA-N 527.735 3.536 0 50 KHAA COc1cc2cc(c1OC)-c1ccc3c(c1)[C@@H](CCO3)NC(=O)CCN(Cc1ccncc1)CCNC(=O)CC2 1857725088 WCEGQRMIBLQVRO-AREMUKBSSA-N 544.652 3.660 0 50 KHAA CCNC(=O)[C@@H](c1ccnn1-c1ccc(F)cc1)N(C[C@H](CCOC)NC(=O)OC(C)(C)C)C(=O)c1cccc(CO)c1 2325839011 GHKQBCMELCIYNJ-RPLLCQBOSA-N 597.688 3.753 0 50 KHAA CC(C)CCN1CC(=O)N[C@@]2(CCCc3ccccc32)C(=O)NCCCCN(Cc2cn(C)c3ncccc23)CC1=O 2356138343 JUXIIXQESMSTDY-MGBGTMOVSA-N 572.754 3.508 0 50 KHAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1 1131230 RSAWTASZIKHZPS-UHFFFAOYSA-N 508.419 3.990 0 50 KHAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(I)cc1 101931303 ZGACTHLXNWBWBX-WHKBWVQYSA-N 500.336 3.655 0 50 KHAA CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(C(=O)O)ccc43)c3ccccc3)cc2)CC1 114707560 KEHNCEDHZGQSNP-DQSJHHFOSA-N 525.609 3.528 0 50 KHAA in-vitro CCOC(=O)N1CCN(C(=O)[C@H]2[C@@H]3C(=O)N([C@@H](c4ccc(Cl)cc4Cl)c4nnnn4-c4c(C)cccc4C)C[C@@]34C=C[C@H]2O4)CC1 245242293 XXYCGVNNGXOORK-SMSIEWQCSA-N 666.566 3.758 0 50 KHAA COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(C(=O)CCc3c(C)noc3C)CC[C@@H]1OCc1cccc(c1)O2 952857412 QKONJDWNHPZZLS-VMPREFPWSA-N 590.677 3.851 0 50 KHAA O=C(CCn1cnc2ccccc2c1=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857700127 OARSDXUSJYTTCD-XMMPIXPASA-N 516.642 3.802 0 50 KHAA COC(=O)c1ccccc1S(=O)(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857707480 UTXQMQCXAXIMBI-JOCHJYFZSA-N 514.644 3.650 0 50 KHAA CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)nnc1-c1ccccc1 2835551 KDSDOHFNKBVUQT-UHFFFAOYSA-N 509.617 3.595 0 50 KHAA CC[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1 504671873 KUQWGLQLLVFLSM-UONHZRQQSA-N 757.951 3.895 0 50 KHAA Cc1cc(C)n(CC(=O)N2CCCC(=O)N[C@@H](Cc3ccccc3)c3nc(c(C)o3)C(=O)N[C@@H](C(C)C)c3nc(cs3)C(=O)NCC2)n1 1800430513 PJJVSPNVPBZLJM-SVEHJYQDSA-N 674.828 3.832 0 50 KHAA COc1ccccc1-c1noc(CCCC(=O)N2CCCNC(=O)c3nn(CCC(C)C)c4c3C[C@@H](CC4)NC(=O)CCC2)n1 2100533470 QEURSWPMALODRY-HSZRJFAPSA-N 619.767 3.727 0 50 KHAA O=S(=O)(c1ccc(Br)cc1)N(CCO)C[C@H](O)Cn1c2ccccc2c2ccccc21 1119490 NYNSZUCKHYIRQF-SFHVURJKSA-N 503.418 3.601 0 50 KHAA COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(OCCc3ccccn3)c(OC)c2)[C@H]2CCCCNC2=O)c1 102261523 VBKMQWQXSOBIKP-DEOSSOPVSA-N 569.680 3.589 0 50 KHAA COC(=O)C[C@@H](c1cccc(OC)c1OCCc1ccc(OC)cc1)c1c(O)ncc(C(=O)OC)c1O 253623852 QJSNFUNVJWUMBO-IBGZPJMESA-N 511.527 3.613 0 50 KHAA biogenic Cc1nc(Cl)ccc1Cn1cc([C@H]2COCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)s2)nn1 2325843200 YPTOUXVYSXAPBU-QZTJIDSGSA-N 535.457 3.603 0 50 KHAA COc1ccc2cc1OCCCN(C(=O)c1ccc(=O)n(C)c1)CCCCN(C(=O)[C@H]1COc3ccccc3O1)CCn1ccnc1-2 2356137981 DCYYYVLGAIGJDG-WJOKGBTCSA-N 641.725 3.631 0 50 KHAA