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DKCOBVUSKPUMER-UHFFFAOYSA-N 508.004 0.471 0 10 KCAE NS(=O)(=O)c1ccc(CCN2C[C@H](C(=O)N3CCC(C(=O)NCc4cccnc4)CC3)CC2=O)cc1 1872947335 AFFRPVCZNOEHHH-OAQYLSRUSA-N 513.620 0.675 0 10 KCAE O=C1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CN1CCCn1ccnc1 1872990751 DSRHUXHEASEQNJ-WOJBJXKFSA-N 510.570 0.985 0 10 KCAE CCN(CC)CCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)CC1=O 1873029422 GXKPWQHVTOSWIA-SFTDATJTSA-N 513.639 0.909 0 10 KCAE Cc1cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)nc(N2CCOCC2)n1 1891095820 BIEPRCOOYUPNNK-UHFFFAOYSA-N 516.624 0.605 0 10 KCAE CCn1c(=O)c2cc(S(=O)(=O)N3CCN(Cc4nnnn4-c4ccccc4)CC3)ccc2n(CC)c1=O 1892136518 MYHBEPNSOMIYJF-UHFFFAOYSA-N 524.607 0.685 0 10 KCAE O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1 1892172204 BUYJDHIOBDCPFI-SFHVURJKSA-N 504.540 0.498 0 10 KCAE COC(=O)c1ccc(C=CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 2332040937 KERXXPUCKGHUOL-GOSISDBHSA-N 516.580 0.778 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(N)=O)NC(=O)OCc1ccccc1 2369383996 BCXRUZPJOBMPEH-ZWKOTPCHSA-N 542.611 0.581 0 10 KCAE CO[C@@H]1O[C@H](c2ccccc2O[C@@H]2O[C@H](CC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)CC(=O)[C@@H]1O 252639758 YNHRIPYNNRHVPX-JJGJPVPUSA-N 552.529 0.928 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O 256014511 YVUZOKYOUUCVBV-AWNYEJMNSA-N 609.728 0.102 0 10 KCAE COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(OC(C)=O)c1 575624544 HTFKRUDHSPWNGX-FGTXJOPLSA-N 552.485 0.870 0 10 KCAE CC(C)C[C@H]1NC(=O)C[C@H](C(=O)NCCc2cnccn2)NC(=O)c2ccccc2OCCCNC1=O 1615076800 ZFSSNAAGRFWVTC-NHCUHLMSSA-N 510.595 0.754 0 10 KCAE CC(C)[C@H]1NC(=O)[C@@H](CO)NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615081600 ZHTQLZNLJAXXLM-WJKQRCEYSA-N 595.697 0.439 0 10 KCAE Cc1cc(C)n(CC(=O)N2C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CN(CCC(C)C)C(=O)[C@H](CO)NC(=O)COc4cccc(c4)[C@@H]3C2)c(=O)n1 1615706792 VJMVEVBHRSNJHY-YRCZKMHPSA-N 743.862 0.443 0 10 KCAE COc1ccc(C[C@H](NC(=O)C2=C[C@H](NC(=O)CC3(CC(=O)O)CCCC3)[C@H](O)[C@@H](O)C2)C(N)=O)cc1 1616172450 LVTFRHJCPRMTRM-MXBUBSDBSA-N 517.579 0.170 0 10 KCAE COc1ccc(C2=C(NCCNC(C)=O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 1863521898 IJGRHRYYIXSNPE-UHFFFAOYSA-N 516.576 0.400 0 10 KCAE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccc(N2COc3ccc4ccccc4c3C2)cc1 1865891539 CKLKASCUQGAXFD-UHFFFAOYSA-N 533.541 0.359 0 10 KCAE O=C(N[C@@H](CO)C(=O)NCCn1c(O)nc2ccccc21)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1867482379 WQYFIWIPGVMYCC-NRFANRHFSA-N 528.525 0.840 0 10 KCAE COc1ccccc1CN1C[C@@H](CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)OC1=O 1867483831 AFQCGQKITBDBJD-RHSMWYFYSA-N 538.513 0.631 0 10 KCAE CN(CCO)c1nc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 1870030640 CSCLBQAWARDGQN-GFCCVEGCSA-N 505.384 0.742 0 10 KCAE CN1CCN(Cc2cc(=O)c(OCC(=O)N(C)C[C@H]3CCCO3)cn2CCCN2CCCC2=O)CC1 1870550400 OTLMCKRENMVPCL-JOCHJYFZSA-N 503.644 0.624 0 10 KCAE COc1ccc(CNC(=O)COc2cn(CCCn3ccnc3)c(CN(CCO)CCO)cc2=O)cc1 1870650038 YHFCAURPGLFJTM-UHFFFAOYSA-N 513.595 0.626 0 10 KCAE CCN(CC)c1ccc(Nc2nc(=N[C@H]3CCS(=O)(=O)C3)[nH]c(=N[C@H]3CCS(=O)(=O)C3)[nH]2)cc1 1871465053 UTMFQGQZLIRNJA-IRXDYDNUSA-N 509.658 0.503 0 10 KCAE NS(=O)(=O)c1ccc(Nc2nc(=NCCN3CCOCC3)nc(N3CCc4ccccc4C3)[nH]2)cc1 1871507191 JIXVMQMISULKMY-UHFFFAOYSA-N 510.624 0.991 0 10 KCAE CCN(CC)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632713 ROGQFTXPSLBSJS-UHFFFAOYSA-N 510.580 0.791 0 10 KCAE CN1CCN(c2nc(=NCCc3ccc(S(N)(=O)=O)cc3)[nH]c(=Nc3ccc4c[nH]nc4c3)[nH]2)CC1 1871702953 AJMYRELEVBHGBE-UHFFFAOYSA-N 508.612 0.389 0 10 KCAE COCCCn1c(C(=O)N2CCN(Cc3ccc(F)c(F)c3)C(=O)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891384979 MXQKWWAYNVDDTK-UHFFFAOYSA-N 503.506 0.838 0 10 KCAE O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 1891437059 ILZJLEOUODFGEA-UHFFFAOYSA-N 525.429 0.703 0 10 KCAE COc1cc(NC2CCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)ncn1 1891742896 LWVARMMVQUBUQL-UHFFFAOYSA-N 518.596 0.339 0 10 KCAE CC(C)(C)OC(=O)N[C@]1(CNS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCOC1 2249453299 VBBFSLBCAWPDFO-KKSFZXQISA-N 501.558 0.969 0 10 KCAE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CC[C@@H]1CO 2258156436 JGDRMTVQFMHCMC-SQNIBIBYSA-N 515.585 0.903 0 10 KCAE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC(C)(C)S1(=O)=O 2280482234 BCYDOGQRANCSRU-CQSZACIVSA-N 509.622 0.163 0 10 KCAE NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@]1(O)C[C@H](NC(=O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H](O)C1 4221855 VOOXVTBKAIVZHH-JFHULYJISA-N 532.956 0.518 0 10 KCAE C[C@@H]1NC(=O)COc2cc(O)cc(c2)C(=O)NCCCN(C(=O)CCc2cnn(C)c2)CCCCN(C)C1=O 952856271 CSAKUEDVQDDCAQ-IBGZPJMESA-N 542.637 0.843 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N[C@H](CO)C1=O 1615138716 QUMMHASSXYVTCX-FCHUYYIVSA-N 510.591 0.642 0 10 KCAE Cc1ncsc1CCC(=O)N1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)C1 1615706862 MSHORKXLZLWEBK-ZHBFVTLJSA-N 600.742 0.076 0 10 KCAE Cc1cccnc1CN1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)CC1 1615710234 JEAYVOWETFGEBT-GEIIDTKQSA-N 661.804 0.791 0 10 KCAE COCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)OC 1616175390 HXRRTEQJVPQYIK-FGZHOGPDSA-N 533.603 0.444 0 10 KCAE C[C@H](C(=O)NCc1ccc(S(=O)(=O)NC(=O)N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1858656993 AJWYATYENQWEJS-MRXNPFEDSA-N 513.576 0.633 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1 1866593175 VWXNRQRAADISSM-INIZCTEOSA-N 551.647 0.205 0 10 KCAE O=C(N[C@@H](CO)C(=O)Nc1ccc2c(c1)OCO2)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1866645294 VTQGBTLLFBKVEL-SJORKVTESA-N 510.546 0.106 0 10 KCAE COC(=O)c1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c(C)c1 1866903003 NVKOROBUWLDQIC-UPVQGACJSA-N 558.657 0.820 0 10 KCAE COc1ccc([C@@H](CNC(=O)CNC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)N2CCOCC2)cc1 1867474017 WMDKHEBNGLASOY-KSFYIVLOSA-N 538.557 0.684 0 10 KCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCCc3csc(-c4ccccn4)n3)cc2C1=O 1867498490 TUJZWTHZOMHTKJ-ORAYPTAESA-N 537.554 0.724 0 10 KCAE CN(C[C@@H](O)CNC(=O)CNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)S(=O)(=O)c1ccccc1 1867501267 YLTJAXFJNYIBTG-KRWDZBQOSA-N 530.603 0.609 0 10 KCAE CCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCCC(=O)NCC(=O)OC 1867690439 VHPBKJLJRVQKTI-GOSISDBHSA-N 547.030 0.055 0 10 KCAE CC(=O)N(CCN)C(=O)[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)c1ccccc1 1868809743 APFMACSOZJLVIE-LOSJGSFVSA-N 541.674 0.801 0 10 KCAE CC1(C)CN2C(=O)CN(C(=O)CNC(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)C[C@H]2c2ccccc21 1869624109 OQZSGRGGSRLNQM-FQEVSTJZSA-N 518.526 0.800 0 10 KCAE Cc1nc(C2CCN(C(=O)[C@H](NC(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)C(C)C)CC2)nn1C 1869634382 PUANALDWUHUWFP-HXUWFJFHSA-N 510.551 0.965 0 10 KCAE CCN1CCN(c2nc(NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n([C@H]3CCS(=O)(=O)C3)n2)CC1 1870044285 NKVRYUFTMUHLTP-UXHICEINSA-N 515.640 0.767 0 10 KCAE CCCCOC(=O)c1cccc(NC(=O)COc2cn(C[C@@H](C)O)c(CN(CCO)CCO)cc2=O)c1 1870389815 HIIHRTBAFUBLBH-LJQANCHMSA-N 519.595 0.990 0 10 KCAE O=C(COc1cn(CCc2cnc[nH]2)c(CN2CCN(CCO)CC2)cc1=O)NCCc1ccccc1 1870525078 ZQRPROLXBVHHFM-UHFFFAOYSA-N 508.623 0.662 0 10 KCAE O=C(COc1cn(CCOCCO)c(CN(CCO)Cc2ccccc2)cc1=O)NC[C@@H]1CCCO1 1870545563 GJPKFMRLKPUPGU-QHCPKHFHSA-N 503.596 0.526 0 10 KCAE Cc1noc(C)c1COc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(CCO)CC2)cc1=O 1870565113 UFBXRDVVXLJTER-UHFFFAOYSA-N 505.597 0.837 0 10 KCAE COc1cc(S(N)(=O)=O)cc(C(=O)N2CCC(Cn3nc(-n4cccn4)ccc3=O)CC2)c1OC 1890931732 KOCZRPHYLIUULJ-UHFFFAOYSA-N 502.553 0.646 0 10 KCAE COCCCn1c(C(=O)N2CC(S(=O)(=O)c3ccc(OC)cc3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891814077 ICWOQZFOXWKALN-UHFFFAOYSA-N 504.565 0.382 0 10 KCAE CN(CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)CC1)c1ncnc2c1cnn2C 1891889628 NYMLOJIAQWBHOC-UHFFFAOYSA-N 512.596 0.451 0 10 KCAE CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2037829459 JRXJPDIFFVHMRH-YJSGCPSUSA-N 725.697 0.396 0 10 KCAE COc1ccc(CCO[C@H]2O[C@H](CO)[C@H](OC(=O)C=Cc3ccc(O)c(OC)c3)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)[C@@H]2O)cc1O 2053638788 FKQAKDVHZLFUIJ-UABKSHJWSA-N 736.720 0.732 0 10 KCAE Cn1nccc1C=CC(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)c2ccc(F)cc2)CC1 2297698089 AEPPHVAKDHFPRN-WMTXJRDZSA-N 504.559 0.437 0 10 KCAE O=C1/C(=C\c2c(NCCOCCO)nc3ccccn3c2=O)SC(=S)N1[C@H]1CCS(=O)(=O)C1 33724335 YLNMLMOEXXLKFN-JMRXEAOASA-N 510.619 0.504 0 10 KCAE Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)C1 102990400 HBHLGCRTFPNVGM-KRWDZBQOSA-N 565.612 0.360 0 10 KCAE Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12 103571626 PDPAZZMSSBKXOH-RTBURBONSA-N 616.676 0.063 0 10 KCAE CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]43C)[C@@H]2[C@@H]1O 257383558 BBPOLSMDPRNEHZ-AYTQCUCHSA-N 682.848 0.377 0 10 KCAE C[C@@]12CC(=O)[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]43C)[C@H]1CC[C@H]2C(=O)CO[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 616584120 YAICZXPNWGFCGW-GQBKXKBKSA-N 524.607 0.663 0 10 KCAE CC(C)C[C@@H]1NC(=O)CN(C(=O)C2CCN(C)CC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 952864314 ZYMMEAOJAXAFLW-TUSQITKMSA-N 570.735 0.392 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)C[C@@H](C(=O)NCCc2ccc3c(c2)OCCO3)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615080917 SNWOCIHRWNGNJM-ARKIEBMJSA-N 680.759 0.093 0 10 KCAE CCC[C@@H]1NC(=O)C2(CC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O 1616110365 JFXXCDGGTJLFPI-RGASIWSGSA-N 692.749 0.266 0 10 KCAE 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C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[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 256079935 LRRDDWMXYOSKIC-BMZKLTHGSA-N 855.028 0.853 0 10 KCAE O=C(OC[C@@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@]2(O)C=CCCC2=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 257615120 WVZFLDUSZYAGPC-XLAGQVMKSA-N 544.509 0.129 0 10 KCAE CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)O 644163801 CBJCGSXEQDJZCG-QRVBRYPASA-N 518.615 0.946 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCN2CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615142217 OBNSLJSZAVTFSD-HRVSXWIJSA-N 666.776 0.095 0 10 KCAE CC1=CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)CC1 1615707645 NPBHPCQNDDSIKM-ZUDIISFQSA-N 567.687 0.921 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(Cc3cccnc3)CC2)CNC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O 1616123138 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CCCN(CCC(=O)OCC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(=O)O)cc1 1865732032 DDWWOESLIZWTAC-KRWDZBQOSA-N 514.535 0.669 0 10 KCAE O=C(Cc1ccc2c(c1)OCCO2)N[C@@H](CO)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866607530 WDEOBHCVRPMXGU-SFHVURJKSA-N 513.532 0.707 0 10 KCAE COc1cccc(-c2nnc(CNC(=O)[C@@H](C)NC(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)o2)c1 1867646847 XTWIEOJAKKPRHZ-GFCCVEGCSA-N 507.459 0.861 0 10 KCAE Cn1c(CNC(=O)[C@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)nc2ccccc2c1=O 1867695921 HIILNAXUIBOBLP-FQEVSTJZSA-N 564.020 0.015 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@H](CO)NC(=O)c1ccc(-n2cccc2)cc1)S(=O)(=O)c1ccccc1 1867765642 XKPZLQIFRGVVFW-UNMCSNQZSA-N 500.577 0.366 0 10 KCAE CCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCN(C(=O)OCC)CC1 1868597004 XGPMOEKCXMJXGT-OAQYLSRUSA-N 523.656 0.822 0 10 KCAE CCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCC(O)CC1 1868808486 BKTLCOHZAXFTAR-GGAORHGYSA-N 506.669 0.878 0 10 KCAE CC(C)N1C(=O)c2ccc(C(=O)N[C@H](C)C(=O)N3CCN(C(=O)CCN4CCOCC4)CC3)cc2C1=O 1869504469 FHNLBMSLVRUERM-GOSISDBHSA-N 513.595 0.202 0 10 KCAE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1 1869532262 YLENCSROKZVFQV-KWMCUTETSA-N 555.632 0.811 0 10 KCAE CCCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCN(c2nnc(C)n2C)CC1 1869638302 XSCFSXKBSYHAQK-LJQANCHMSA-N 525.566 0.442 0 10 KCAE CCN(CCO)c1nc(NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)n(C(C)(C)C)n1 1870048176 GTWXJSQPUHPRNG-KRWDZBQOSA-N 520.612 0.890 0 10 KCAE CC(C)OCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870359224 QMDPZNONJIZINA-UHFFFAOYSA-N 502.616 0.653 0 10 KCAE CC(=O)NCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870504892 TZLMPNNWWNKELH-UHFFFAOYSA-N 512.596 0.571 0 10 KCAE C[C@@H]1CN(Cc2cc(=O)c(OCC(=O)NC[C@H]3CCCO3)cn2CCN2C(=O)CSC2=O)C[C@@H](C)O1 1870540408 XZIKECWILHVHFE-ZHALLVOQSA-N 522.624 0.827 0 10 KCAE CC(=O)Nc1ccc(Nc2nc(=NCCCN3CCOCC3)[nH]c(=NCCCN3CCOCC3)[nH]2)cc1 1871737571 MWNAHJDWCSPGIY-UHFFFAOYSA-N 513.647 0.686 0 10 KCAE COCCN=c1ccc2nnc(CCC(=O)N3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)n2[nH]1 1873838278 FYYSQQRWIMXFSK-UHFFFAOYSA-N 513.599 0.907 0 10 KCAE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCc2nc(OC)nc(N(C)C)n2)cc1 1891690414 APFLYMWNDPGKFN-INIZCTEOSA-N 507.573 0.984 0 10 KCAE COc1ccc(N2C[C@H](CNC(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1 1892218798 UOFKJILFRYEXQJ-SFHVURJKSA-N 530.603 0.615 0 10 KCAE C[C@@H]1CCO[C@]2(C1)O[C@@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O[C@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[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 2043717402 GBYKVABARNJGJA-DKWFVEEASA-N 756.927 0.413 0 10 KCAE COc1ccc(OC)c(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCC(=O)NCC(=O)O)cc2)c1 2318689408 YJBKKUQDBDVXIP-UHFFFAOYSA-N 534.547 0.222 0 10 KCAE COc1cc(C=CC(=O)Nc2nc(N3CCN(C)CC3)nn2[C@@H]2CCS(=O)(=O)C2)ccc1OC(C)=O 2331273764 RQOKEROVBNKPHG-GOSISDBHSA-N 518.596 0.975 0 10 KCAE CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 8934031 MVWGPPMDPOAOTA-UHFFFAOYSA-N 501.608 0.777 0 10 KCAE O=C(Oc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2c[nH]c(=O)[nH]c2=O)C3=O)cc1)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O 164097067 MTDCMVDHDIBWCZ-UHFFFAOYSA-N 676.510 0.479 0 10 KCAE COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(COC(=O)/C=C/c4ccc(O)c(OC)c4)[C@H]3O)c(-c3ccc(O)cc3)oc2c1 196079211 GGBVEOSSAOGQGK-BRAKJYLBSA-N 770.693 0.502 0 10 KCAE CC(C)=C1CC[C@@H](C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)OC[C@@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 253530477 JTGXEXCMXHUMBA-COBSDFRBSA-N 722.781 0.510 0 10 KCAE biogenic COC(OC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C 644163923 HBQDJYPWERONJL-WLZNGNGHSA-N 594.706 0.920 0 10 KCAE O=C(CCCCCNC(=O)C(F)(F)F)NC/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O 725447327 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CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](Cc3ccccc3)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](C)C(=O)N2)C1 1616117903 IVUHPWNQJLPPPK-BLQMJSKISA-N 646.745 0.067 0 10 KCAE COC(=O)/C=C/c1ccc(OC(C)=O)c(O[C@@H]2O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c1 1775953885 NESIOVKSSASDQU-HXSRLAJSSA-N 552.485 0.870 0 10 KCAE in-vitro C[C@@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@@]3(COC(=O)c1ccccc1)C(=O)O2 1857567012 ZHQGREQIJCCKHT-KLFLNVNFSA-N 584.574 0.350 0 10 KCAE C[C@H](C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N=c2nc[nH][nH]2)cc1)N1C(=O)c2ccccc2C1=O 1858995549 FJWQHKBVIXGWOK-CYBMUJFWSA-N 511.520 0.080 0 10 KCAE COc1ccc(/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC 1861075188 YRSMTTWLXVONTI-VQANOXKBSA-N 504.565 0.431 0 10 KCAE COc1cc(C(=O)NCC(=O)N[C@@H](C(=O)N2CCN(C(C)=O)CC2)c2ccccc2)cc(OC)c1OC 1862132343 WLDYGOGAASCMHK-HSZRJFAPSA-N 512.563 0.990 0 10 KCAE CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN 1866111147 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10 KCAE CCCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H](C)C(=O)NC 1867692397 FVUGVJZMBVSPJN-KSSFIOAISA-N 503.021 0.900 0 10 KCAE COc1ccc(CCN2C[C@@H](CNC(=O)[C@@H](CO)NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)CC2=O)cc1OC 1867698175 VJBXIXMIHXKUNS-HYBUGGRVSA-N 653.154 0.676 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@H](CO)NC(=O)c1cc(Cl)ccc1Cl)S(=O)(=O)c1cccs1 1867712817 APSXJGWRPNQTGL-WFASDCNBSA-N 510.421 0.943 0 10 KCAE COc1c(Cl)ccc(Cl)c1C(=O)N[C@H](CO)C(=O)NC[C@@H](O)CN(C)S(=O)(=O)c1ccccc1 1867758757 GTMHAHBWQNJSTG-CXAGYDPISA-N 534.418 0.891 0 10 KCAE CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1 1868596065 OTOLHOWZBQVCDV-DEOSSOPVSA-N 513.664 0.738 0 10 KCAE CC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCC2(CC1)OCCO2 1868812723 ULDXNTXEAJCRKE-XZOQPEGZSA-N 534.679 0.870 0 10 KCAE O=C1CSC(=O)N1CCn1cc(OCc2cnnn2Cc2ccccc2)c(=O)cc1CN1CC(O)C1 1870443622 VVHMGBIFNGQIEU-UHFFFAOYSA-N 510.576 0.939 0 10 KCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cn2CCO)CC1 1870598307 ACAMLEZFTOKBCM-UHFFFAOYSA-N 524.622 0.793 0 10 KCAE COc1ccc(CCNC(=O)COc2cn(CCCCCO)c(CN(CCO)CCO)cc2=O)cc1 1870643885 FJXKUTZIWBCKAV-UHFFFAOYSA-N 505.612 0.544 0 10 KCAE C[C@H](O)CN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(c3ccccc3F)CC2)n1 1871509480 DLXMNHZHPHFSHJ-HNNXBMFYSA-N 502.576 0.943 0 10 KCAE O=C(C1CCN(C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)CC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 1872982626 IUOXBGCVWKFHNY-NRDMVMEKSA-N 530.647 0.068 0 10 KCAE CN(CC(=O)N1CCN(c2cncc(-c3ccnn3C)n2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892339196 QKYKGHYZWFIBQB-UHFFFAOYSA-N 568.660 0.319 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H](O)[C@@H]3[C@H]4CC[C@H]5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[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 2085670239 FZEHHXRFTMAICH-MIGTYIBFSA-N 756.927 0.413 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N1C[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H](CO)[C@H]2C1)NC(=O)OCc1ccccc1 2286020168 JDUVRGCFHOETMG-FYQPLNBISA-N 541.623 0.944 0 10 KCAE C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C)(C)NC1=O 44418340 UXOLDMJAFJDQSE-JKLQHZFJSA-N 528.650 0.999 0 10 KCAE biogenic COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@H]32)ccc1OCC(=O)N1CCOCC1 212903480 QASOCOFYHWJKNP-AOIWGVFYSA-N 549.583 0.358 0 10 KCAE 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]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@@H]6O[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 253530443 DAIAMOGGSOXZSO-RCSODJCPSA-N 885.054 0.214 0 10 KCAE biogenic CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)O 255982836 KEWXLNGNRRVVHV-HYTVWOFHSA-N 649.742 0.402 0 10 KCAE COC(=O)C[C@@H](O)[C@]1(C)[C@@H]2CC[C@](C)([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3ccoc3)[C@@]3(O[C@@H]3C(=O)O)[C@@]2(C)C(=O)C[C@H]1C(C)(C)O 257544451 SPZARGDXCFFYDC-RTDBRWEYSA-N 684.732 0.072 0 10 KCAE C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCC2CCOCC2)NC1=O 952857056 HMRFVXQBGOURBB-KITINDFRSA-N 633.746 0.872 0 10 KCAE CCC[C@@H]1NC(=O)C2(CC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 952869386 JFXXCDGGTJLFPI-LLTPQMNRSA-N 692.749 0.266 0 10 KCAE CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)C(C)C)N(C)C(=O)C(C)(C)N(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O 1565536733 FPVGOYVYIRGMQO-IBINPRHCSA-N 879.025 0.953 0 10 KCAE CCOCCNC(=O)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1 1615076022 KIOKJAHJRPXBAN-YADHBBJMSA-N 510.591 0.906 0 10 KCAE Cn1cc(/C=C/C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)cn1 1615120969 OQFRNCNMIWFYMP-ZNKXWIOPSA-N 504.559 0.437 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC 1615141865 TWRSQNUQVMDKRK-DWNHWAOMSA-N 570.643 0.704 0 10 KCAE O=C1CCCn2cc(nn2)CNC(=O)[C@@H]2CN(Cc3ccccn3)CCN2C(=O)[C@@H](Cc2ccccc2)N1 1615705246 PBEBIFRELIGETF-RPWUZVMVSA-N 516.606 0.524 0 10 KCAE O=C1CCCn2cc(nn2)CNC(=O)[C@@H]2CN(C(=O)C3CCCC3)CCN2C(=O)[C@H](Cc2ccccc2)N1 1615708130 GNPQTQBGKGPEIF-GOTSBHOMSA-N 521.622 0.645 0 10 KCAE C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@H](C(=O)NCc2cnn(C)c2)NC1=O 1615710140 HLRPSMKHTWVRDM-RGVCCXDYSA-N 629.718 0.379 0 10 KCAE Cc1cc(CC(=O)N2C[C@H]3C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2cn3nn2)on1 1616115144 QQRDDZKXFYRFDB-KUVYTWDVSA-N 562.631 0.457 0 10 KCAE NC(=O)[C@H](Cc1cccs1)NC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1 1616172344 DTMSCCVJXWQUNM-JXVINKLPSA-N 546.524 0.596 0 10 KCAE CC(C)=C1CC[C@@H](C)[C@H](COc2ccc3ccc(=O)oc3c2)[C@]1(C)CCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 1857513900 JTGXEXCMXHUMBA-DEORZWRDSA-N 722.781 0.510 0 10 KCAE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)NCC[C@@H](O)CN3CCCCC3)cc2C1=O 1867470931 ZJADLNLUTCRFBM-NQIIRXRSSA-N 516.595 0.865 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NC[C@@H](c3cccc(Cl)c3)N(C)C)cc2C1=O 1867496591 FOVRDRSJYYVZPM-CWVNLOTRSA-N 530.965 0.919 0 10 KCAE COCCOC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCOCC2)cc1=O 1870478245 CFQKOHQMTHHXJY-UHFFFAOYSA-N 509.581 0.139 0 10 KCAE CN(C)CCN=c1nc(Nc2ccc(N3CCN(C)CC3)cc2)[nH]c(N2CCN(c3ncccn3)CC2)n1 1871657091 NTGJCEMCQQAJEA-UHFFFAOYSA-N 518.674 0.879 0 10 KCAE CCN(CC)c1ccc(Nc2nc(=NCCN3C(=O)CSC3=O)nc(N(CCO)CCO)[nH]2)cc1 1871700522 PPIMHYONNBSGCV-UHFFFAOYSA-N 504.617 0.782 0 10 KCAE NS(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)cc1 1872909198 YYWVPMNPJIIHPL-GOSISDBHSA-N 528.587 0.971 0 10 KCAE NS(=O)(=O)c1ccc(CN2C[C@H](C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2=O)cc1 1872964352 UUBHKAOATJIDJN-QGZVFWFLSA-N 524.596 0.355 0 10 KCAE CN(CC(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892308995 LYVPYDNIFLIKRM-IBGZPJMESA-N 558.613 0.472 0 10 KCAE Cc1cc(C)nc(O[C@@H]2CCN(C(=O)CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)n1 1892310224 PIUCTVXHNGCKGE-HXUWFJFHSA-N 517.608 0.866 0 10 KCAE 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]4C[C@H](O)C4=C6[C@](C)(O)[C@]7(C)CC[C@@]6(CC[C@]45C)C(=O)O7)C3(C)C)OC[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2069678923 MOVNHXBNDSZSGK-VSTNZMIASA-N 927.091 0.053 0 10 KCAE O=C1CN(CCNC(=O)c2ccc(F)cc2)C(=O)[C@@H]2CN(CCO2)C(=O)C[C@@H]2CCN(C3CCOCC3)C[C@@H]2CCN1 2080485884 REGFSNPHVPMJMH-FXSPECFOSA-N 587.693 0.639 0 10 KCAE C[C@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2249447135 BXJXQLNCVGRFBQ-RDJZCZTQSA-N 503.574 0.903 0 10 KCAE CC(C)(C)OC(=O)N[C@]1(CNS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCOC1 2249448816 VBBFSLBCAWPDFO-KKSFZXQISA-N 501.558 0.969 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)NC(=O)OCc1ccccc1 2258173543 NKBTYGXEQUNFDH-KZNAEPCWSA-N 515.585 0.602 0 10 KCAE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2258177868 QRZDZNAGZARFHP-AVEIZBFRSA-N 513.569 0.966 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N1CCOC[C@@]1(CO)CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2286051862 QVAHRGIBEGQREM-MBSDFSHPSA-N 545.611 0.372 0 10 KCAE COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(C)C 27713185 PEUSZTDUWXURQK-BZRHSMGTSA-N 710.873 0.501 0 10 KCAE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21 72130437 OZHZGMBTSAUCAR-ORCJGAJRSA-N 732.967 0.753 0 10 KCAE in-vitro NC(=O)N1C(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)N3CCOCC3)[C@@H](c3ccccc3O)[C@H]2C1=O 101189556 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CCc1ccccc1NC(=O)COc1cn(CCN2CCOCC2)c(CN(CCO)CCO)cc1=O 1870749060 ZSIAUAWEULVMIX-UHFFFAOYSA-N 502.612 0.547 0 10 KCAE O=P(O)(O)C[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 2037521531 DMBYYIJBPDWQFF-AZAGILFBSA-N 515.356 0.395 0 10 KCAE CC(=O)N[C@@H]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCOc2ncccc2C(=O)N[C@H](Cc2cn(CCN4CCCCC4)nn2)C3=O)C1 2080465952 WKTCKPILWXEKLW-QPPCPWFDSA-N 649.797 0.874 0 10 KCAE COC(=O)[C@@H](N)CS(=O)(=O)Nc1c(I)nc(C)nc1I 2286012222 ONSNNAJVGCWLID-YFKPBYRVSA-N 526.094 0.236 0 10 KCAE CN[C@@H](C)C(=O)N1CC[C@H](NC(=O)Cc2cccs2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O 4221938 DQPXLRTZJLJOKB-DBXVSBKESA-N 529.663 0.596 0 10 KCAE biogenic CC(C)NC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1cccnc1)C(N)=O 25238495 QCMZGYSSQLYYHY-VQTJNVASSA-N 502.597 0.087 0 10 KCAE biogenic CNc1ccccc1C(=O)O[C@@H]1[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O 44093806 ANMCUTJZONROBG-LSCFUAHRSA-N 560.353 0.160 0 10 KCAE in-vitro 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CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)c2ccc(O)cn2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O 952970908 MJWZHNSTKCSXHE-MBBMMDPKSA-N 654.765 0.664 0 10 KCAE C/C=C(\C)C(=O)O[C@@H]1[C@H](O[C@@]2(COC(=O)CC(C)C)O[C@@H](COC(=O)[C@@H](C)CC)[C@H](OC(C)=O)[C@H]2O)O[C@@H](COC(C)=O)[C@H](O)[C@H]1O 1076500058 LPCRSLMVMNEPGT-MCMZDBGVSA-N 676.709 0.457 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@]3(O)[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@]1(O)[C@H]2C 1613881745 DGFVATVOFRGGFO-VCVVMVIGSA-N 754.911 0.620 0 10 KCAE COc1ccc(OCCNC(=O)[C@@H]2CCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](c3ccc(F)cc3)CC(=O)N2)cc1 1615135798 HWUHVEDJRYFNMB-WWQFTLRMSA-N 629.686 0.473 0 10 KCAE CSCC[C@@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O 1615702589 GMMLKKBBPUPTNH-DCBAMDGSSA-N 637.763 0.740 0 10 KCAE CC(C)CCCC(=O)N1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 1615702844 GVWCDODWGHRTDK-UQNNCVIOSA-N 559.708 0.505 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(C(=O)c2sccc2Cl)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O 1615709341 OPEPWRBZABRFNN-PWZKMPOXSA-N 592.118 0.707 0 10 KCAE O=C1N[C@@H]2CN(C(=O)CCc3nc(-c4ccncc4)no3)C[C@@H]2OCc2cn(nn2)CCOc2cccnc21 1616092327 SQRTZHLJRZIIHU-QUCCMNQESA-N 531.533 0.669 0 10 KCAE O=C(O)[C@H]1O[C@@H](OCCOCCN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)[C@H](O)[C@@H](O)[C@@H]1O 1848441030 RLGZULGIHYRLMK-RTCYWULBSA-N 559.641 0.773 0 10 KCAE C[C@H]1CC[C@]2(OC1)O[C@@H]1[C@H](O)[C@H]3[C@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O[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 1857789522 FZEHHXRFTMAICH-AZTZEHTESA-N 756.927 0.413 0 10 KCAE CC(C)Oc1cccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)NCC(=O)NCC(=O)O)cc2)c1 1858650125 VZXJNONLZWRKSR-DHZHZOJOSA-N 532.575 0.992 0 10 KCAE COc1ccc(CCN2C[C@H](C(=O)N3CCC[C@@H]3C(=O)NCCN3CCOCC3)CC2=O)cc1OC 1861591159 YCVOUPXHEZWOPW-NHCUHLMSSA-N 502.612 0.534 0 10 KCAE CCOc1ccc([C@@H]2C(C(=O)N3C[C@@H](C)O[C@H](C)C3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865732542 OAMGIOHRRICEBG-HBUWYVDXSA-N 500.552 0.822 0 10 KCAE COc1ccc([C@@H]2C(C(=O)N3CCCC[C@H]3CCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865733954 GMJLQXOFHAZSSG-MAUKXSAKSA-N 500.552 0.559 0 10 KCAE COc1ccc(-n2nc(C(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c(O)cc2=O)cc1 1866269975 KOKFXBCISXRXRM-SFHVURJKSA-N 503.471 0.960 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1867326587 YCSNKSFMENOAQG-KBXCAEBGSA-N 504.392 0.882 0 10 KCAE COc1cccc(OC)c1C(=O)N[C@H](CO)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 1867368152 GHZQYIMVWRPUAW-MSOLQXFVSA-N 501.536 0.713 0 10 KCAE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCCS(=O)(=O)Nc3ccccc3)cc2C1=O 1867476823 LGBXMTHHFIPFBB-RTWAWAEBSA-N 574.612 0.431 0 10 KCAE CCS(=O)(=O)c1ccc(CNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@H](CC(C)C)C(=O)O)C3=O)cc1 1867477675 OKBMIHHXQFRHNX-FCHUYYIVSA-N 573.624 0.983 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCC[C@@H](O)c3ccc(F)cc3)cc2C1=O 1867486892 FGDFPRALPQOQPE-QQGDVQBRSA-N 501.467 0.225 0 10 KCAE C[C@@H](NC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)c1nnc(-c2ccccc2)o1 1867653356 CHAHGOCFXMXCCJ-SJKOYZFVSA-N 507.459 0.385 0 10 KCAE COc1ccc(C(C)(C)CNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1OC 1867654245 RZLVGKKGYWWGBA-SFHVURJKSA-N 527.530 0.569 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)N3CC(=O)N4CCc5c(F)cccc5[C@H]4C3)cc2C1=O 1869530404 STXBCYSILWUNHJ-ZUOKHONESA-N 522.489 0.593 0 10 KCAE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)OCc3ccccc3)cn2CCN2CCOCC2)CC1 1870617641 PHXUSSHVQTZMET-UHFFFAOYSA-N 512.607 0.967 0 10 KCAE O=S(=O)(C[C@@H]1CNCCO1)Nc1c(I)ncnc1I 2121026009 QXUBJAWXCQMNMU-LURJTMIESA-N 510.095 0.416 0 10 KCAE CC(C)(C)OC(=O)N1CCOC[C@H](NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2249453653 ZBNSCOJUZLJKDZ-IAGOWNOFSA-N 501.558 0.921 0 10 KCAE C/C(=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@@H](CCCN(O)C(=O)/C=C(/C)CCOC(=O)[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)N(C)C)NC1=O)CCO 161123515 HFAYZUMCDLVMCE-OZEYDSHRSA-N 754.879 0.431 0 10 KCAE COc1cc(O)c2c(c1Cl)[C@](C)(O)[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O 203681015 LITNLJPOCNTUJW-MEWMEZNUSA-N 508.911 0.291 0 10 KCAE COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@H](C2)[C@@H]2c3c(O)c(OC)c(C)c(O)c3[C@@H](OC)[C@H]([C@H]1O)N2C 257525481 QSLZNGPMBOCIAZ-VIOLAFJXSA-N 586.642 0.065 0 10 KCAE CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)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]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 257712466 YTPBUIWNJRGZFW-LXJAZQORSA-N 927.091 0.872 0 10 KCAE endogenous,in-man C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2C[C@H](NC(=O)CCC3CCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)CCNC1=O 952864383 VINLXFAOUQUCOW-SOHJNFOISA-N 718.852 0.502 0 10 KCAE CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@@H](C(=O)N2C[C@@H](C)O[C@H](C)C2)NC(=O)c2ccccc2OCCNC1=O 1615079991 UUHSTWAEFXYQRO-YGLGAKQISA-N 559.664 0.355 0 10 KCAE CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCNC1=O 1615080623 YLLVUZWMSRUBOH-ZJSXRUAMSA-N 572.707 0.321 0 10 KCAE NC(=O)CC[C@H]1NC(=O)CC[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC1=O 1615135199 ODERWRFBFZWBPW-PKTZIBPZSA-N 551.644 0.963 0 10 KCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@@H]2CN(CC3=CCCOC3)C[C@H]21 1616062665 BPVNGLYVYWOXCV-MQSCRBSSSA-N 503.625 0.450 0 10 KCAE COCCN1CC(=O)N[C@@H]2CN(CCCS(=O)(=O)N(C)C)C[C@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 1616071376 RFNBEZDOBOTHRK-JWQCQUIFSA-N 575.688 0.943 0 10 KCAE COc1ccc([C@H]2C(C(=O)NCCc3nc4ccccc4[nH]3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1O 1865723356 NQMWRHJWRNIFIV-IBGZPJMESA-N 518.530 0.728 0 10 KCAE Cc1cc(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc(S(N)(=O)=O)c1 1867235888 XYTOJTUONGJOLE-HXUWFJFHSA-N 562.630 0.579 0 10 KCAE CC(C)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCCc3ccc(S(N)(=O)=O)cc3)cc2C1=O 1867438099 SORSKJLVQLSGJA-FQEVSTJZSA-N 516.576 0.178 0 10 KCAE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)C(=O)NCCC[C@H]1CCS(=O)(=O)C1 1867496805 HGBQWJAEASWNGC-ISQRANHSSA-N 521.592 0.985 0 10 KCAE NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1868144464 FJVLCDXDNODOSE-FQEVSTJZSA-N 535.648 0.012 0 10 KCAE CCCN(CCC(=O)OCC)C(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868634319 XPCPUFCOAIGWEB-LPHOPBHVSA-N 516.638 0.958 0 10 KCAE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCC[C@H]1C(=O)N=c1cc(C)o[nH]1 1869638147 KVIFQIHMUSVEBR-SJORKVTESA-N 511.491 0.224 0 10 KCAE CN1CCN(c2ccc(Nc3nc(=NCCN4C(=O)CSC4=O)nc(N(C)CCO)[nH]3)cc2)CC1 1871658077 XEFNVUCDKLGWHR-UHFFFAOYSA-N 501.617 0.325 0 10 KCAE NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3)CC2)cc1 1872904488 ULRSNPOKFQMFTG-MRXNPFEDSA-N 549.631 0.212 0 10 KCAE COc1ccc(OC)c2[nH]c(C(=O)N3CCN(C(=O)[C@@H]4CC(=O)N(CCN5CCOCC5)C4)CC3)cc12 1872989312 LDTQIBZFRXYIRR-GOSISDBHSA-N 513.595 0.650 0 10 KCAE CN(CC(=O)NCC1(OCCO)CCSCC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892204025 JRKIQILWMKWTSO-UHFFFAOYSA-N 515.654 0.170 0 10 KCAE Cc1sc2nc1CC(=O)N[C@@H]1C[C@@H](C(=O)N3C[C@@H](NC4CCN(C)CC4)C[C@H]3C(=O)N3CCC2CC3)N(C(=O)N2CCOCC2)C1 2080397415 IMGGSQMUAOBPJZ-FLABLRJTSA-N 656.854 0.378 0 10 KCAE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2249434710 FFUGDCYJDXLBNU-ZACQAIPSSA-N 501.558 0.656 0 10 KCAE CC[C@H](C)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C 2333316718 SRUJRLWNWSEDQL-NOFNQSSOSA-N 760.978 0.492 0 10 KCAE Cc1sc2ncn(CC(=O)NC[C@@H]3COc4ccccc4O3)c(=O)c2c1S(=O)(=O)N1CCOCC1 3650509 KLDPZKABNDJCHD-OAHLLOKOSA-N 520.589 0.744 0 10 KCAE CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O 117873767 OMRJFRYYBVBBDQ-ASDGIDEWSA-N 607.708 0.923 0 10 KCAE C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]1(C)c1cccc(O)c1 575625255 CXXURJOYZYSQEO-DKYLBTMXSA-N 600.665 0.402 0 10 KCAE in-vitro CC[C@H](C)[C@@H]1NC(=O)C[C@@H](C(=O)N2CCCN(C(C)=O)CC2)NC(=O)c2ccccc2OCCN(C)C1=O 643566562 SGGWIIPPBQNJOC-XZOYJPPVSA-N 529.638 0.638 0 10 KCAE CC[C@@H]1C=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)C[C@H](O)CC=CC(=O)O[C@@H]1C)C[C@@H](O)[C@H]2C(=O)O 1070053956 DVWJFTGEISXVSH-BASQIELUSA-N 695.803 0.739 0 10 KCAE biogenic C[C@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)NC(=O)c2ccccc2OCCCNC1=O 1615077840 LJWDNPRMVXBUGY-UHORWHLBSA-N 579.654 0.378 0 10 KCAE CNCCOc1cccc(C(=O)N2CCC3(CC2)C[C@H](n2cnc4c2c(=O)n(C)c(=O)n4C)[C@](C)(O)CO3)c1 1615135117 REPKCWAHVUBFLQ-RXFWQSSRSA-N 540.621 0.419 0 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COc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)CCC(=O)NCC1 257186050 YFTFEPLFUITNTR-SFHVURJKSA-N 507.613 0.921 0 10 KCAE CC(=O)O[C@@H](C)[C@@H]1[C@@](C)(O)CC(=O)[C@@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@H]([C@@H](C)OC(C)=O)[C@](C)(O)CC5=O)c(O)c1[C@@H]3O 257412955 FCANTWZHYAQEKU-NUZSEEGCSA-N 750.706 0.823 0 10 KCAE O=C(O)CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(c2)OC[C@@H]2c4cc5c(cc4O[C@H]32)OCO5)[C@@H](O)[C@H](O)[C@H]1O 257767193 ZHXRWFOBROFZAC-ZWXSTFSGSA-N 532.454 0.229 0 10 KCAE endogenous,in-man COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O 575418460 OWMHCYFEIJPHFB-NHCQRECTSA-N 532.454 0.379 0 10 KCAE COc1cc(C(=O)N2CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccc(c(OC)c3)OCCn3cc(nn3)CC2)ccn1 1615709436 WSAGBSUIZJBTBP-LZZMJICFSA-N 714.780 0.791 0 10 KCAE CC(C)C[C@@H]1NC(=O)CN(C(=O)c2ccccn2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1616091758 LTJIVIBJQRJULO-ZTCOLXNVSA-N 550.660 0.759 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 1616110911 XGBHKIXIWSLUKM-UIVGGEKBSA-N 759.905 0.313 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@@H](NC(=O)C3(c4ccc(Cl)cc4)CCC3)CN2C(=O)[C@@H](Cc2ccccc2)NC1=O 1616117397 BSIGKPJDMAHDRI-BOJCFLQHSA-N 709.244 0.665 0 10 KCAE CCOC(=O)c1c(NC(=O)C(=O)NCC(=O)NCC(=O)O)sc(C(=O)OCCc2ccccc2)c1C 1860761739 FLSKGXUYGNKRAL-UHFFFAOYSA-N 519.532 0.888 0 10 KCAE COc1cc([C@@H]2C(C(=O)NCc3cccnc3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC 1865717473 XDAYBAIGPAQBON-QGZVFWFLSA-N 509.519 0.516 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1C(=O)O)C(C(=O)NCc1nc3ccccc3[nH]1)=C(N)O2 1865724368 MIBXXMPJZBHETR-KRWDZBQOSA-N 502.487 0.670 0 10 KCAE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H](CO)C(=O)NCCC4(C)OCCO4)cc3C2=O)cc1 1867456645 OGTRFDKUTSIQOI-NRFANRHFSA-N 511.531 0.851 0 10 KCAE CC(=O)N1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)CC1 1868596046 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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)[C@H](C[C@H](C)C(=O)O)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O 257370858 CSAOCMUOVPYZFQ-JCKBJZFXSA-N 637.775 0.627 0 10 KCAE biogenic C[C@@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@H](O)[C@H](O)CC[C@H](O)C[C@H](O)C[C@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O 257573021 VQOXZBDYSJBXMA-BYYFFAPPSA-N 926.107 0.936 0 10 KCAE O=C(OC[C@@H]1O[C@H](Oc2ccc(O)cc2COC(=O)[C@]2(O)C=CCCC2=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 257615121 WVZFLDUSZYAGPC-YUGSOVCUSA-N 544.509 0.129 0 10 KCAE CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 585672991 XFSBVAOIAHNAPC-BAUOLYIVSA-N 645.746 0.648 0 10 KCAE O=C1CC[C@@H](C(=O)NCCOc2ccc(Cl)cc2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](CO)N1 643567796 WWAIOZDBINZBQT-SFTDATJTSA-N 547.008 0.790 0 10 KCAE 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546.936 0.693 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(C)(=O)=O)cc1 1867020181 WDDXCPVHWDBERC-IBGZPJMESA-N 511.578 0.318 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)NCC(=O)NCCNC(=O)Cc3cccc4ccccc34)cc2C1=O 1867646681 TXWPADMTYRENEA-UHFFFAOYSA-N 516.510 0.725 0 10 KCAE NS(=O)(=O)c1ccc(CCCNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867649473 PQEZROQIKPSCCT-XMMPIXPASA-N 608.629 0.810 0 10 KCAE CC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868643597 SLLXWCLXQXLZTR-MSOLQXFVSA-N 531.653 0.878 0 10 KCAE O=C1CC2(CCN(Cc3ccccc3)CC2)NC(=O)COCCOCCNC(=O)[C@H](Cc2cn(-c3ccccc3)nn2)N1 2085569305 MFKSAYPBDBWPFP-MHZLTWQESA-N 589.697 0.999 0 10 KCAE Cn1ncc(I)c1CNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2258184618 DRIOXCFEFOTCHH-ZDUSSCGKSA-N 522.321 0.824 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)NCC(F)(F)C1(O)CN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1 2288487232 UBCUIQNMIUKZRS-INIZCTEOSA-N 551.565 0.991 0 10 KCAE O=C(CCCN1C(=O)c2ccccc2C1=O)NCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1 10591363 ZTXQIGCJWZIEHB-UHFFFAOYSA-N 502.549 0.560 0 10 KCAE COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(CC(=O)O)C(=O)[C@H]32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 150493248 RSRLJRFYZCTHDW-IRFCIJBXSA-N 634.670 0.786 0 10 KCAE COC(=O)[C@@]12OC[C@@]34[C@H](CC5=C(C)C(=O)C(O)=C[C@]5(C)[C@@H]3[C@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]24 257483396 MJOFLSVJDZIFKV-UEHANZROSA-N 604.605 0.759 0 10 KCAE COc1cc(C[C@H](CO)[C@H](CO[C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O 257558395 UTPBCUCEDIRSFI-OXRQGGQNSA-N 554.589 0.598 0 10 KCAE endogenous,in-man O=S(=O)(c1ccc(F)c(-c2nn[nH]n2)c1)N1CCN(c2ccc(N3CCN(C[C@H]4CCCO4)CC3)nn2)CC1 585474537 LNNFZMGUJISTRE-GOSISDBHSA-N 558.644 0.608 0 10 KCAE N=c1nc(O)n([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)cc1C/C=C/NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 669370888 VFVMMGHAHGBKRO-RPPLIZHLSA-N 861.698 0.635 0 10 KCAE 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O=C1CN(Cc2ccncc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 952857132 KUTJYEGBMAUWHO-ZSEZPNIJSA-N 637.741 0.912 0 10 KCAE CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCCN2CCCC2=O)CCC(=O)N(C)CC(=O)N1 1615136661 MJEWNQWHJRGRPS-SFTDATJTSA-N 529.638 0.686 0 10 KCAE COc1cc2ccc1OCC(=O)NCCCN(Cc1cnc(N3CCOCC3)nc1)CCCCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)CC2 1615706787 VHBITAJKNOJWQW-FNTULBQZSA-N 754.930 0.948 0 10 KCAE COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)CCO)CCNC(=O)[C@@H](Cc1ccccc1)NC2=O 1615710185 IIZOHPHHAIDNCT-XMMPIXPASA-N 564.643 0.980 0 10 KCAE CC(C)C[C@@H]1NC(=O)CN(C(=O)c2ccc(CN)cc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1616067458 DDHZRFHUXITMEN-BYXVTNLJSA-N 578.714 0.823 0 10 KCAE COc1cc(C(=O)NCC(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCCc2ccc(F)cc2)cc(OC)c1OC 1861500869 NVTWYSCYUZNDND-RBUKOAKNSA-N 503.527 0.902 0 10 KCAE CCOC(=O)c1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)cc2O)cc1 1865715657 GRBADRKRDPIYHT-SFHVURJKSA-N 522.514 0.683 0 10 KCAE CCS(=O)(=O)c1ccc(CNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)cc1 1867477681 OKBMIHHXQFRHNX-VXKWHMMOSA-N 573.624 0.983 0 10 KCAE CN1C(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCN([C@H]5CCS(=O)(=O)C5)CC4)cc3)cc2C1=O 1868146773 OURLWGUFXFTZTA-FQEVSTJZSA-N 539.614 0.590 0 10 KCAE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCC(O)CC1 1868808488 BKTLCOHZAXFTAR-JTHBVZDNSA-N 506.669 0.878 0 10 KCAE O=C(CC[C@@H]1CCS(=O)(=O)C1)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2ncccn2)CC1 1868822150 BXWHJCQTWRBXRT-TZIWHRDSSA-N 501.609 0.773 0 10 KCAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(CCOCCO)c(CN(CCO)Cc2ccccc2)cc1=O 1870550112 OJIJSRBIPBUHPX-DEOSSOPVSA-N 517.623 0.868 0 10 KCAE CC(C)(C)c1ccc(NC(=O)COc2cn(CCOCCO)c(CN(CCO)CCO)cc2=O)cc1 1870595704 ZFQWRKDRFNYFIT-UHFFFAOYSA-N 505.612 0.959 0 10 KCAE NS(=O)(=O)c1ccc(CNC(=O)C2CCN(C(=O)[C@H]3CC(=O)N(CCCCN4CCCC4)C3)CC2)cc1 1872940872 IJJQMPFWKLKSMF-QFIPXVFZSA-N 533.695 0.913 0 10 KCAE CN1C(=O)c2ccc(N3C[C@H](C(=O)N4CCN(C(=O)[C@H]5CC(=O)N(c6ccccc6)C5)CC4)CC3=O)cc2C1=O 1872986598 JYCLJOLEMNWZML-RBUKOAKNSA-N 543.580 0.989 0 10 KCAE CCCN1CCN(c2ccc(N3CCN(C(=O)[C@@H]4CCCN(S(=O)(=O)C5CC5)C4)CC3)nn2)CC1 1891545717 CCDDHKQOQSYQNM-HXUWFJFHSA-N 505.689 0.861 0 10 KCAE CN(CC(=O)N1CCC(N(C)c2ccncn2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1891786085 CBENUFCTCIULOE-UHFFFAOYSA-N 516.624 0.697 0 10 KCAE CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@@]46CC[C@]23C)O1 2054764861 QMNWISYXSJWHRY-VMBCVOEQSA-N 784.981 0.724 0 10 KCAE C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 2069640652 KAJMZANRKFVVKV-NBYOGIOWSA-N 740.667 0.577 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N(C)C[C@H](O)CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2249433048 GYQLEFJWDRBQOE-SJORKVTESA-N 503.574 0.602 0 10 KCAE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2270529814 XPTAMHGVFPPYLB-IKGGRYGDSA-N 549.624 0.318 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O)NC(=O)OCc1ccccc1 2270531287 YCMSKFMIJCHDHN-IRXDYDNUSA-N 529.568 0.790 0 10 KCAE CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H](N)Cc1ccc(O)cc1)C(N)=O 26493219 WXVMXEUPLSLIAE-XWGVYQGASA-N 541.649 0.139 0 10 KCAE CC(C)(C)OC(=O)N[C@@H]1CN(CC(=O)N[C@@H]2CNC[C@H]2NC(=O)CN2C[C@@H](NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C2)C[C@H]1NC(=O)OC(C)(C)C 97972627 OVVSBTKHBGZEJJ-KNWPELBISA-N 783.969 0.764 0 10 KCAE COC(=O)[C@H]1O[C@@H](O[C@H]2C[C@@H](c3cccnc3)N(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 106383270 RQJMTVBLRLXVBC-VSBFGCKTSA-N 508.480 0.063 0 10 KCAE CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)[C@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O 253389904 MHHOHRSBRJTKTF-NKRFMREPSA-N 782.965 0.899 0 10 KCAE biogenic 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]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[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 616584599 HSOMTBUZSIVDQK-MJFZGSPTSA-N 855.028 0.853 0 10 KCAE CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C1=O 1613965976 RSHZDSUACFPHRC-OFCCBOOLSA-N 565.712 0.680 0 10 KCAE CC(C)C[C@@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCOCC2)CC(=O)N1C 1615078606 CFKGARRJQARHOF-WFCWEMFUSA-N 630.787 0.535 0 10 KCAE O=C(O)COc1cccc(C(=O)N2CCCCOC[C@H](O)[C@@H](O)[C@@H](O)CN(C(=O)c3ccc(F)cc3)CC2)c1 1615117608 FCWQHQPCBCMAQG-LSQMVHIFSA-N 548.564 0.767 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCCc2ccccc2)CCC(=O)N[C@H](CCC(N)=O)C1=O 1615133584 QJUVREQZAFNNAK-XZOQPEGZSA-N 551.644 0.915 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC 1615141869 TWRSQNUQVMDKRK-NSHLNIKCSA-N 570.643 0.704 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)COc3ccccc3C(=O)N2)cc1OC 1615142179 MVPWMKYDCJEUJP-ARKIEBMJSA-N 682.775 0.339 0 10 KCAE CN[C@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@H](OC)[C@H]1CCC(=O)N[C@@H](CCCCN)C(=O)O 1615525960 LOHCVARNDOZWJK-NTYGKXENSA-N 604.793 0.916 0 10 KCAE COc1cc2ccc1OCC(=O)NCCCN(C(=O)c1nccn1C)CCCCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)CC2 1615693298 KQJHEDVTIYCLSF-VQGKEWTASA-N 685.823 0.695 0 10 KCAE CC(C)C[C@@H]1NC(=O)CN(C(=O)c2ccncc2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1615707067 YDTNUGCCGVNAQG-ZTCOLXNVSA-N 550.660 0.759 0 10 KCAE COc1cc(C(=O)N2CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)ccc1F 1616092431 DBMPNQDKENUCHZ-ANWVSWTNSA-N 599.660 0.140 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)Cn3ccc4ccccc43)CC2)CNC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C1=O 1616092849 PFMMHWVMJQJVTO-QGUTYXHZSA-N 672.783 0.974 0 10 KCAE 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CC(C)COc1cccc(N=c2nc(N3CCN(CCO)CC3)[nH]c(N3CCN(CCO)CC3)n2)c1 1871733291 AYDGGZUDJWHJSR-UHFFFAOYSA-N 500.648 0.301 0 10 KCAE CCN(CC)CCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872927389 XRBNJSPLDZHSOW-OAQYLSRUSA-N 521.684 0.769 0 10 KCAE Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)n(C)c1=O 1874193253 FVPRXTWXYOUCIU-UHFFFAOYSA-N 504.916 0.317 0 10 KCAE O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCN(c2nccc(N3CCOCC3)n2)CC1 1891056643 YMNUVRHFJXTXTP-IBGZPJMESA-N 504.588 0.954 0 10 KCAE COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)NCc3nc(N4CCCC4)nc(N4CCOCC4)n3)n2)c1 1891683456 FFYBPADAVHBYEW-UHFFFAOYSA-N 536.593 0.866 0 10 KCAE CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2053528459 MPSGDHOYFIUPSO-FKTWLOJBSA-N 676.797 0.121 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCS(=O)(=O)CC23CN(C(=O)OC(C)(C)C)C3)C[C@@H](O)C1 2200942885 NAJBBXKBBCSEBJ-JKSUJKDBSA-N 503.618 0.851 0 10 KCAE NC(=S)NCCC[C@H](N)C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 72130427 GIJQEPFARCQTRP-XARGGIHNSA-N 614.883 0.732 0 10 KCAE in-vitro COc1cc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 207412580 RSRLJRFYZCTHDW-SBHAEUEKSA-N 634.670 0.786 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2Cc2ncc[nH]2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 952862636 CQAQILPOUHQDOB-KGSLCBSSSA-N 519.610 0.315 0 10 KCAE CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O 1078372714 JJBXBDLFHADWDX-FUXJYFSBSA-N 854.047 0.746 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](C(=O)NCC(C)(C)c2ccc(F)cc2)NC(=O)c2ccccc2OCCNC1=O 1615079834 STDVXZRRRRIGDN-QONNDPFASA-N 654.740 0.808 0 10 KCAE CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615141976 JWFPDUFXZVLFJW-QMHWCDLVSA-N 560.696 0.176 0 10 KCAE 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O=C(COc1cn(CCCN2CCOCC2)c(CN2CC(O)C2)cc1=O)OCCOc1ccccc1 1870328922 VLHUVTGIWQOMBE-UHFFFAOYSA-N 501.580 0.748 0 10 KCAE CN(C(=O)COc1cn(CCCN2CCCC2=O)c(CN(CCO)CCO)cc1=O)C1CCCCC1 1870506080 YVFGLPMSKPUZQC-UHFFFAOYSA-N 506.644 0.817 0 10 KCAE CCNC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(CC)CC2)cc1=O 1870533920 DMSUNQGGGZGFHQ-UHFFFAOYSA-N 505.641 0.391 0 10 KCAE CCOCCOC(=O)COc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(C(C)=O)CC2)cc1=O 1870672987 PABMWYOZBZUFND-UHFFFAOYSA-N 524.596 0.166 0 10 KCAE COC(=O)c1ccccc1NC(=O)COc1cn(CCCN2CCOCC2)c(CN2CC(O)C2)cc1=O 1870741880 HSSQTVRTPHIKHP-UHFFFAOYSA-N 514.579 0.551 0 10 KCAE CCOCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872907286 YKRYCBSBAIMAKE-FQEVSTJZSA-N 508.641 0.506 0 10 KCAE CN(CC(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1891986277 CCOMNFLYBFDXGL-SFHVURJKSA-N 510.613 0.905 0 10 KCAE CC(C)(C)OC(=O)N1CC[C@](O)(CC(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]3CS(=O)(=O)C[C@H]32)C1 2200925973 VOLDFNUPPQWKDJ-MCFFVMPBSA-N 503.618 0.993 0 10 KCAE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC[C@@H]1[C@@H](O)[C@H](O)CN1C(=O)OC(C)(C)C 2218611263 YFTUJOKKGYKABF-KZNAEPCWSA-N 511.597 0.569 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O)NC(=O)OCc1ccccc1 2258151618 RNMOIBUPQKPJSU-FGTMMUONSA-N 515.585 0.744 0 10 KCAE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C[C@H]1O 2258160200 KXTVLOSYHYQTAJ-BSDSXHPESA-N 515.585 0.950 0 10 KCAE COC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@H](O)[C@@H]1O 59737279 BWUMQHHQRFRBKZ-IFJBLMCRSA-N 504.444 0.542 0 10 KCAE C[C@@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2CCCN2C1=O 255966020 BYRKDHSWMQLYJB-OIFCZURVSA-N 852.946 0.880 0 10 KCAE in-vitro C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](C)[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 257701377 YQEMAEKYNNOCBY-BJRVYAEESA-N 885.054 0.214 0 10 KCAE CO[C@@H]1CN(C(C)=O)CCCN(Cc2cccc(OCCN3CCOCC3)c2)CCCCOC[C@@H](O)[C@H]1O 1615107693 IQCHNSQMCLJEBU-JCYYIGJDSA-N 537.698 0.985 0 10 KCAE CC(C)[C@@H]1NC(=O)CC[C@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OCCNC1=O 1615129276 GPJFBTMRFNMMEQ-XXBNENTESA-N 515.611 0.343 0 10 KCAE COCCN1CCN(C(=O)[C@@H]2CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)CC1 1615131345 XIUYGKCOSKOEOC-LEDOBFOHSA-N 517.627 0.004 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615141353 DTVJFNYEOHOEDY-UOKCPPMWSA-N 664.804 0.779 0 10 KCAE CN1CCNC(=O)C[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O 1615697033 VHDKKYUZVMGQGS-WIYYLYMNSA-N 519.562 0.482 0 10 KCAE CC(C)[C@H]1NC(=O)C2(CC2)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@H](C)NC1=O 1616068204 WUMQEJZZTYRQHI-IFXJQAMLSA-N 532.001 0.548 0 10 KCAE COc1ccc2cc1OCCCn1cc(nn1)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1C[C@@H](CN1C)NC2=O 1616115135 QMSGWLFXUJVWLX-SESVDKBCSA-N 527.626 0.719 0 10 KCAE COc1c(C)cccc1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H](C)C(=O)N[C@@H]3CCC[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 1616123606 SGTLWACJZHOOTO-HDPZWOPFSA-N 803.958 0.630 0 10 KCAE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1857791805 RFBDICOMYQOCQQ-MMJASOHGSA-N 600.808 0.704 0 10 KCAE O=C(NCCc1cnc[nH]1)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861751733 ZKUAPTACEODVMG-BEFAXECRSA-N 511.988 0.018 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(O)c1)C(C(=O)N1CCN(c3ccccc3F)CC1)=C(N)O2 1865731440 PYFBSWAMFZYUCZ-IBGZPJMESA-N 507.522 0.972 0 10 KCAE CCOC(=O)[C@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(Cl)ccc2O)C1 1865735669 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562.649 0.591 0 10 KCAE O=C(O)CCP(CCC(=O)O)CCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 2059659444 PMEDGEBIWBYIRE-JXQFQVJHSA-N 606.679 0.799 0 10 KCAE CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 2112807146 JMVJEEIMQLTXCI-RVDTXRDGSA-N 604.734 0.969 0 10 KCAE CC(C)(C)OC(=O)N1CCN(C(=O)[C@]2(CO)CCCN2C(=O)OC(C)(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 2200884645 FPNLCOPWMVOTMS-ZMPRRUGASA-N 503.618 0.993 0 10 KCAE CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@@H]3O)c2n1 2333304778 ZQXUQOHLHUWLSA-QRKAXHLRSA-N 615.338 0.577 0 10 KCAE CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)C(=O)NCC(N)=O 16027872 HRVQCZHXPPIHCQ-ZCNNSNEGSA-N 529.594 0.438 0 10 KCAE biogenic CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCN2CCOCC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643572408 BLSBENLHNSBKGQ-DHKSYCEHSA-N 664.804 0.731 0 10 KCAE 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CCOC(=O)Cn1/c(=N/C(=O)[C@@H]2CCCCN2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 13794785 QOBLXYHQGDIOKB-DPHDRGAJSA-N 504.612 0.155 0 10 KCAE CCOC(=O)N1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(C(=O)OCC)CC3)cc2)CC1 38710941 INRGCEJZOCINHJ-VXKWHMMOSA-N 538.642 0.714 0 10 KCAE CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c5c4[C@@]3(CCN1)[C@H]2O5 77311917 OOLGGESLZHGXGC-RZROJYFWSA-N 589.682 0.857 0 10 KCAE in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)Nc2ccccc2)[C@@H](O)[C@H]1O 141318409 WGONRKWYOCBBTI-XNIJJKJLSA-N 582.296 0.491 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O 163104401 ZMFVAIFXJWEOMH-ZZVLWXPBSA-N 737.984 0.977 0 10 KCAE endogenous,in-man CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c(O)c3c(cc12)C[C@@H]1[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]1(O)C3=O 202655077 HCBMYLFDSCQUMM-ILYQEWHHSA-N 583.642 0.540 0 10 KCAE O=C(O[C@@H]1[C@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@@H](CO)[C@H](O)[C@H]1O)c1ccccc1 254156573 RCKCYCDBDYUIGM-XLAGQVMKSA-N 528.510 0.423 0 10 KCAE CCOc1ccc(Br)cc1C=NNc1nc2c(O)nc(N)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254400337 KNMAOJXCXFTEBS-LRCAOYNASA-N 524.332 0.333 0 10 KCAE COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(C)=O)CC2 616583663 UXAFRQPVHYZDED-YDFFNNQVSA-N 547.557 0.042 0 10 KCAE in-vitro CN(C)CCCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2C(=O)N1 643565658 FUWVDOGWUKOPOE-GOTSBHOMSA-N 523.634 0.869 0 10 KCAE CCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)cc1OC 643569154 XFZJLLMJFMIYIO-GOTSBHOMSA-N 611.696 0.933 0 10 KCAE CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c5c4[C@@]3(CCN1)[C@H]2O5 1082168248 OOLGGESLZHGXGC-OQTNELAKSA-N 589.682 0.857 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)C[C@@H](C(=O)NCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615079500 IYPIKLJBVGOYHN-KRLMVVBNSA-N 581.670 0.049 0 10 KCAE CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)[C@H](N)CC(=O)O)CCCCOC[C@@H](O)[C@H]1O 1615112481 ALULUPGGEOGXJT-VWBWNGLSSA-N 555.644 0.862 0 10 KCAE C[C@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)CC2 1615190559 BDNKELZERWYHHX-LJQANCHMSA-N 514.689 0.868 0 10 KCAE CC(C)CCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)CN3CCOC3=O)C[C@@H]2c2cccc(c2)OCC(=O)N[C@H](CO)C1=O 1615704689 GYOXWSXOYPVBBX-SKKKGAJSSA-N 706.797 0.021 0 10 KCAE CN1CCC(N2C[C@@H]3Oc4cc(-c5cnn(C)c5)ccc4S(=O)(=O)NC[C@@H](O)CN(C)[C@@H]3C2)CC1 1616062766 FGWFQNUBKBWOHX-XPNTWCBSSA-N 504.657 0.198 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](C(C)C)NC1=O 1616067899 FCUFBHJTCBZJCT-LWMMKVNCSA-N 571.679 0.446 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)CN(Cc2ccccn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@@H](O)CN2C1=O 1616110177 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CC1(C)CC[C@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)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]7O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 2040347728 QZMAEZWZCGBZFK-AFUCNWBQSA-N 957.117 0.233 0 10 KCAE O=C1N[C@H](Cc2cn(-c3ccccc3)nn2)C(=O)NCC2(CCOCC2)C(=O)N[C@@H]2C[C@@H]1N(C(=O)c1ccc(F)cc1)C2 2080414609 XLHZNZJMSQWUHB-SDUSCBPUSA-N 589.628 0.760 0 10 KCAE CC(C)(C)OC(=O)N1CCN(C(=O)C[C@H]2CS(=O)(=O)CCN2C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1 2180240738 SPUDWSHYUQDYKT-LSDHHAIUSA-N 505.590 0.943 0 10 KCAE CC(C)(C)OC(=O)N1CCO[C@@H](CNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2249449815 IBYHYMLXLCVVKC-DLBZAZTESA-N 501.558 0.921 0 10 KCAE COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O 4096366 KQDOTXAUJBODDM-STUNQXDBSA-N 592.550 0.753 0 10 KCAE biogenic,in-vitro NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O 100464152 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CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN2CCC(O)CC2)CCCCOC[C@H](O)[C@H]1O 1615116237 ANDDSIVUXFPGRE-FDHFVPJWSA-N 501.665 0.082 0 10 KCAE COc1cccc([C@@H]2[C@H](C(C)C)CN(C(C)=O)C[C@H](OC)[C@H](O)[C@@H](O)COCCCCN2C(=O)CN2CC(C(N)=O)C2)c1 1615132415 YQUGUALYJAERBW-DDAAUBIUSA-N 606.761 0.650 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)CC[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCN(C)C1=O 1615136367 CMEUTMVMUJVWEB-VGKYISKLSA-N 593.681 0.720 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)CN(Cc2ccccn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@H](O)CN2C1=O 1616110187 LRAWDABLBZIDQP-QYLLKAKSSA-N 564.687 0.234 0 10 KCAE Cc1cccc(C)c1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H](C)C(=O)N[C@@H]3CCC[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 1616113829 UCAKRSQNBFTFOI-RNRDYXIJSA-N 787.959 0.930 0 10 KCAE CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@H]1OCc1ccccc1 1848433962 HQBCDCADHVEROI-BMQWNCOOSA-N 725.697 0.396 0 10 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CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCN(c2ncccn2)CC1 1868643653 TYEKZTJSVQVDER-RTWAWAEBSA-N 549.675 0.685 0 10 KCAE CN(C[C@@H]1CCCO1)C(=O)COc1cn(CCCCN2CCCC2)c(CN(CCO)CCO)cc1=O 1870544763 FOWCPDRSKVEPTK-QHCPKHFHSA-N 508.660 0.527 0 10 KCAE CC(=O)N1CCN(c2nc(=NCCc3ccc(S(N)(=O)=O)cc3)[nH]c(=Nc3cccc(C)c3)[nH]2)CC1 1871652026 UGBGCWVTDUAKJE-UHFFFAOYSA-N 510.624 0.738 0 10 KCAE COc1ccc(N2C[C@@H](C(=O)N3CCN(C(=O)[C@H]4CC(=O)N(CCc5cnc[nH]5)C4)CC3)CC2=O)cc1 1872992333 KKARMCRGCHQNQM-OALUTQOASA-N 508.579 0.533 0 10 KCAE O=C([C@H]1CN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)N1CCOCC1 1892054355 GXOSFFJKWYNSDC-QZTJIDSGSA-N 505.515 0.945 0 10 KCAE CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccc(OC)cc1 2037670894 MGTJNQWIXFSPLC-XJQNBJDQSA-N 675.772 0.657 0 10 KCAE CC(C)(C)OC(=O)N1CC(O)(CCNS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2249437538 HRVUUHDCMHQTQT-INIZCTEOSA-N 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CS(=O)(=O)NCC(=O)N1CC[C@@H](Oc2cccc(Br)c2)[C@@H](CC(=O)N2CCOCC2)C1 1615072280 VIUDPXQLUHDPER-MAUKXSAKSA-N 518.430 0.843 0 10 KCAE CC(C)CC(=O)N1CCN(C(=O)c2cccc(OCC(=O)O)c2)CCCCOC[C@H](O)[C@H](O)[C@H](O)C1 1615112936 DPLNNJVERBZABY-ZFGGDYGUSA-N 510.584 0.360 0 10 KCAE CC1(C)NC(=O)C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@@H](Cc2ccccc2)NC1=O 1615142860 BOZSXJLFLMNTPY-SXOMAYOGSA-N 650.777 0.535 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(CN(C)C)cc3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC1=O 1615702527 AIZBROVSSLUELT-QRQLROEBSA-N 817.001 0.375 0 10 KCAE C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@H](C(=O)N2CCN(CCCN(C)C)CC2)NC1=O 1615704906 NSFFCDQMBXHPKB-PMRKBVNRSA-N 689.858 0.425 0 10 KCAE CC(=O)N1CCC(c2ccc3c(c2)O[C@@H]2CN(C4CCOCC4)C[C@@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 1616062756 DYZMNXFIQXLRAP-SONWIMMPSA-N 536.695 0.608 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H]2C[C@@H](CN2C(=O)[C@@H]2CCCO2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1616067599 OCMJTJSGTZCCCQ-NQQQLTFYSA-N 537.621 0.097 0 10 KCAE O=C1CCCn2cc(nn2)CNC(=O)[C@@H]2CN(C(=O)Cn3ncc4ccccc43)CCN2C(=O)[C@@H](Cc2ccccc2)N1 1616110577 PPAJDGDDHPLFNO-RSXGOPAZSA-N 583.653 0.505 0 10 KCAE COc1cc([C@@H]2C(C(=O)N3CCN(C(C)=O)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C 1865725403 ILRUSJJMVCOBJY-LJQANCHMSA-N 527.578 0.265 0 10 KCAE COc1ccc(OC)c([C@@H]2C(C(=O)N3CCC4(CC3)OCCO4)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865734780 QMTCZKGDGKECKU-QGZVFWFLSA-N 514.535 0.161 0 10 KCAE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CO)NC(=O)C[C@@H]3CCS(=O)(=O)C3)cc2)n1 1866586706 KORXSAOJWBFRHH-YJBOKZPZSA-N 525.609 0.135 0 10 KCAE CS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CO)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1 1867613742 UJPUJFVDCBJZEV-PMACEKPBSA-N 518.592 0.831 0 10 KCAE COc1ccc(CCN2C[C@@H](CNC(=O)CNC(=O)c3ccc4c(c3)C(=O)N(CC(=O)O)C4=O)CC2=O)cc1OC 1867646921 ZYWIJBCYEJXKBY-QGZVFWFLSA-N 566.567 0.322 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)S(=O)(=O)c1cccs1 1867648800 JHSZGRJMVITONN-UGKGYDQZSA-N 644.684 0.273 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@@H](Cc3ccccc3)N3CCCCC3)cc2C1=O 1867654298 SVBBVSPILGOJJF-NFBKMPQASA-N 536.585 0.671 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1868168296 OOUPQNFMFWOHNG-GOSISDBHSA-N 500.576 0.725 0 10 KCAE CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(C)C 1868631886 GHFXOHXYHKMPFO-MJGOQNOKSA-N 502.611 0.423 0 10 KCAE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1 1869545036 DMILFLKJTDHUFG-GDLZYMKVSA-N 571.675 0.611 0 10 KCAE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1 1869553459 VPVMGIPPBHZDPS-HSZRJFAPSA-N 541.649 0.984 0 10 KCAE COc1cccc(N2C[C@H](CNC(=O)CN(C)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)OC2=O)c1 1892299700 FQPFTAOVBYPOSA-NRFANRHFSA-N 546.602 0.930 0 10 KCAE CN(C)C(=O)N(C)C1CCN(C(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1892359403 OCUQTOGVMOPJBR-UHFFFAOYSA-N 509.629 0.384 0 10 KCAE CC(C)(C)OC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCO 2081149626 WCLIFPXOFSMASZ-UHFFFAOYSA-N 528.636 0.470 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H]2CN(S(=O)(=O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)C[C@H]2[C@H]1CO 2270534272 OBLFUKYLNCZHIQ-WJFTUGDTSA-N 527.596 0.855 0 10 KCAE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CCNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2286038432 JCAXLPHGCZXVMP-ZWKOTPCHSA-N 563.651 0.710 0 10 KCAE COCCN(C(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12616677 SJWIFCCDTYPUHG-UHFFFAOYSA-N 520.502 0.255 0 10 KCAE COc1cccc(-n2c3c(c(=O)[nH]c2=O)[C@](NS(=O)(=O)c2ccc(N)cc2)(C(F)(F)F)C(=O)N3)c1 100681338 GBVVHKNFCZUMDC-LJQANCHMSA-N 511.438 0.805 0 10 KCAE Cc1nc(C(=O)N2CC[C@H](NS(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1 107497223 OETIPIJALOPITK-BJLQDIEVSA-N 559.674 0.350 0 10 KCAE NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O 150386344 NNCWFIHEMZYJIF-BLRSMAGHSA-N 812.925 0.657 0 10 KCAE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)n1 263629290 SRSVDFPJBXWEGG-YGRLFVJLSA-N 527.635 0.767 0 10 KCAE COC(=O)[C@H](CCSC)NC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1 504259954 WMVNBHGOGIKWIW-JDNULILRSA-N 505.542 0.288 0 10 KCAE biogenic O=C(CCO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 504753065 JEOGEDBYVNQFDA-PWTLFHGOSA-N 500.592 0.891 0 10 KCAE in-vitro COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc4c(c3)N(C)C(=O)CO4)C[C@@H]1NC2=O 952868829 UGWWLRRBSJXILJ-CYFREDJKSA-N 548.556 0.874 0 10 KCAE CO[C@@H]1CCCN(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CC(C)C)[C@H]1CCC(=O)N[C@H](CCCCN)C(=O)O 1615525934 LEYRTEHPNLIGEP-VIYGXFRKSA-N 557.689 0.194 0 10 KCAE Cc1cc(C)n(CCC(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C(=O)[C@@H](CC(C)C)NC(=O)C2)n1 1615705020 OQWZRZNANUNXQR-AYRHNUGRSA-N 595.745 0.954 0 10 KCAE C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC(C(N)=O)CC2)NC1=O 1615709266 UQDFYXQSVBVXFK-FYYOVZQQSA-N 646.745 0.053 0 10 KCAE Cc1nc(C(F)(F)F)ncc1CN1CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 1616118622 SCWZEWFJRCGQLX-CJOZULMCSA-N 621.661 0.470 0 10 KCAE Cc1cccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H](C)C(=O)N[C@@H]4CCC[C@@H]4C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc4ccccc4)C(=O)N3C2)c1C 1616118823 XDDRLRFXKBITMH-IKCPDIPTSA-N 674.799 0.399 0 10 KCAE CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)cc1 1616127396 HPUQVBOMTJKXBQ-YSFYHYPLSA-N 553.561 0.690 0 10 KCAE COC(=O)c1ccccc1N1C[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCCNC(C)=O)CC1=O 1861599196 KABZBSJAJPGKIM-RXVVDRJESA-N 512.538 0.945 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(Br)ccc1F)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865733117 UTHCJUHYMZJPGS-AWEZNQCLSA-N 509.332 0.664 0 10 KCAE CCCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C)C(=O)NC 1867692398 FVUGVJZMBVSPJN-RDTXWAMCSA-N 503.021 0.900 0 10 KCAE COCCN(CCOC)C(=O)[C@@H](CCSC)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868595772 MRLONSXTUXKSFG-OAQYLSRUSA-N 530.713 0.596 0 10 KCAE COCCN1[C@@H](C)CN(C(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)C[C@H]1C 1869531188 GKGRPSAPUGLDQA-OWCLPIDISA-N 502.568 0.832 0 10 KCAE CC[C@H](C)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)C(=O)N1CCN(C(=O)C2CC2)CC1 1869542558 UACQSZFINULXQC-AUSJPIAWSA-N 512.563 0.981 0 10 KCAE CC(C)[C@@H](C(=O)Nc1nc(N2CC(O)C2)nn1[C@@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 1870003594 NJPLMNNQYBBTRK-DYVFJYSZSA-N 502.553 0.078 0 10 KCAE CCN(CC)CCNC(=O)c1ccc(Nc2nc(=NC[C@@H](C)O)nc(N3CCN(CCO)CC3)[nH]2)cc1 1871704659 BPLZLLWRGDGWNF-LJQANCHMSA-N 515.663 0.016 0 10 KCAE COCCCn1c(C(=O)N2CCN(CCO)CC2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873556560 XBGXDUGLLHCNMN-UHFFFAOYSA-N 508.627 0.940 0 10 KCAE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O 2069569263 JOKOHWLSQAZHFX-UYZOMEJUSA-N 873.814 0.864 0 10 KCAE CC(C)(C)CC(=O)N1C[C@H]2C[C@@H]1C(=O)NCCC[C@H](NC1CCCC1)C(=O)NCCOCCOCC(=O)N2 2080391408 VDQCNGLRWWPEIX-BHIFYINESA-N 537.702 0.469 0 10 KCAE CC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1NS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2249441052 ZULHMQGODNPRKG-ULQDDVLXSA-N 501.558 0.825 0 10 KCAE COc1c2c(cc3c1[C@H](c1nnnn1-c1ccccc1C(=O)N1CCN(CCO)CC1)N(C)CC3)OCO2 15415057 IIAZVQCINONFLK-JOCHJYFZSA-N 521.578 0.727 0 10 KCAE biogenic CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)O1)C(C(=O)OC)=C(N)N(CC(=O)OC)c1ccccc12 20167518 XLYXPJUVTDDAAG-XMMPIXPASA-N 502.476 0.588 0 10 KCAE COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](NS(=O)(=O)c2cccs2)CCN1C(=O)c1cc(C)nn1C 25178112 OBXDXMJFJLHPHE-XYJFISCASA-N 523.637 0.906 0 10 KCAE biogenic COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@H]1O[C@@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 256111295 OWMHCYFEIJPHFB-XJTSNBOBSA-N 532.454 0.379 0 10 KCAE O=C(O)[C@H]1O[C@@H](O[C@H](CNC[C@H](O)[C@H]2CCc3cc(F)ccc3O2)[C@H]2CCc3cc(F)ccc3O2)[C@H](O)[C@@H](O)[C@@H]1O 607695036 UCVWRMDTTYGOAE-UJNQZJQGSA-N 581.565 0.280 0 10 KCAE O=C(CN1CCOCC1)N1CCCCC2(CCN(Cc3ccncc3)CC2)C(=O)OC[C@H](O)[C@@H](O)CC1 1615086783 NJWQLNBCBGMGIZ-ZEQRLZLVSA-N 518.655 0.664 0 10 KCAE COCC(=O)N1CCN(C(=O)/C=C/CN(C)C)CCCCOC[C@H](O)[C@H](O)[C@H](OC)[C@H]1CC(C)C 1615151610 BSFJKWPBJIDBPQ-GYMVWQKJSA-N 501.665 0.370 0 10 KCAE CCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)N2CCN(CCOC)CC2)CC(=O)N[C@@H](CC(C)C)C1=O 1615192791 NCRUUOODGGTTHR-XZOQPEGZSA-N 545.681 0.738 0 10 KCAE CCCC[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O 1615710974 QXCCUPHNJKQQID-YQMHAVPBSA-N 605.696 0.869 0 10 KCAE CC(=O)N1CCC(c2ccc3c(c2)O[C@@H]2CN(C4CCN(C)CC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 1616062811 GSCTUHUPWWELMN-BFLUCZKCSA-N 549.738 0.523 0 10 KCAE CC(C)[C@H]1NC(=O)[C@H]2C[C@@H](CN2C(=O)c2ccncc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1616092944 QOCYYIJEYFGLMA-OLKYXYMISA-N 544.616 0.627 0 10 KCAE CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCOC3(CCCC3)C2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 1616114202 OBTDLEISQMCNOV-DJESZUOASA-N 611.740 0.914 0 10 KCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(Cc3csnn3)C[C@@H]21 1616143731 LXWAKRFLTQTYAZ-DYXWJJEUSA-N 502.622 0.817 0 10 KCAE Cc1ccc(C(=O)CCC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCC(=O)NCC(=O)O)cc2)cc1 1858648134 SKAQURJGXJSZRR-UHFFFAOYSA-N 518.548 0.463 0 10 KCAE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)c(F)c2F)cc1 1858975227 RRKWVHJLSXXMLO-UHFFFAOYSA-N 516.454 0.265 0 10 KCAE COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCN(C)CC3)cc2)c(OC)c1 1858977256 LPBSPHAMCSWLSM-UHFFFAOYSA-N 519.624 0.756 0 10 KCAE O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCN1CCOCC1 1861525044 HNAONVRXNBRLNJ-HSZRJFAPSA-N 508.575 0.944 0 10 KCAE COc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(CCN3CCOCC3)C2=O)cc1OC 1863156217 KJLVHDKFBJTSHP-UHFFFAOYSA-N 516.576 0.875 0 10 KCAE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)c(OCC)c1 1865732359 KTTMKMICOSSGGV-SFHVURJKSA-N 516.551 0.598 0 10 KCAE C[C@H](C(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 1865883795 MBAPYHTUBXXLBA-NVIDWRQUSA-N 518.133 0.201 0 10 KCAE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)NCCc4cn(C)c(C)n4)cc3C2=O)cc1 1867456353 MVYPMOCYZVMFKG-HSZRJFAPSA-N 519.558 0.983 0 10 KCAE Cc1nnc2sc(CCNC(=O)C(C)(C)NC(=O)c3ccc4c(c3)C(=O)N([C@H](C)C(=O)O)C4=O)nn12 1867483757 YZKBMGQFWZMJGN-SNVBAGLBSA-N 513.536 0.431 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCC(=O)Oc3ccccc3OC)cc2C1=O 1867517192 CQEATCRKHDPHIV-SFHVURJKSA-N 513.503 0.140 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCc3cc(O)nc4ccccc34)cc2C1=O 1867517769 GXUZSWMFYBNDRJ-NRFANRHFSA-N 506.515 0.980 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCCCCNC(=O)c3ccccc3)cc2C1=O 1867653988 NHUPWIIKEIVMRQ-FQEVSTJZSA-N 524.530 0.174 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCCCCCNC(=O)c3ccccc3)cc2C1=O 1867653989 NHUPWIIKEIVMRQ-HXUWFJFHSA-N 524.530 0.174 0 10 KCAE CC(C)C[C@@H](C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1868122234 SOGVCUJGVNFXTC-NRFANRHFSA-N 514.579 0.789 0 10 KCAE O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)N1CCN(C(=O)CCN3CCOCC3)CC1)C2=O 1868123908 UQWZPVRZBPYWAE-DEOSSOPVSA-N 548.596 0.985 0 10 KCAE C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCN(c2ccccn2)CC1 1868594349 RNYOEROMDCJRPJ-IBGZPJMESA-N 500.625 0.485 0 10 KCAE CCOC(=O)[C@H]1CCCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)C1 1868631632 FDCVPQRIWZKEKX-WMZOPIPTSA-N 500.595 0.179 0 10 KCAE CCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCN(C(C)=O)CC1 1868812601 ZCKPWOUYPXOZLI-DNQXCXABSA-N 533.695 0.585 0 10 KCAE CCOC(=O)Oc1ccc(C(=O)N=c2nc(N3CCN(C(C)=O)CC3)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1 1869947301 YRACAUKJFMRORM-QGZVFWFLSA-N 520.568 0.516 0 10 KCAE CC(=O)Oc1ccc(C(=O)N=c2nc(N3CCN(c4ccccn4)CC3)[nH]n2[C@@H]2CCS(=O)(=O)C2)cc1 1870053397 FYSIUZDTLCIMIN-LJQANCHMSA-N 525.591 0.959 0 10 KCAE CC[C@@H](C)NC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(O)CC2)cc1=O 1870524709 LCUVMXWXNBMJGL-GOSISDBHSA-N 520.652 0.989 0 10 KCAE C[C@H]1CN(Cc2cc(=O)c(OCC(=O)N(C)C[C@H]3CCCO3)cn2CCN2CCOCC2)C[C@@H](C)O1 1870548268 XYHSDZPPNMBHIF-FUPPJEDESA-N 506.644 0.806 0 10 KCAE CCN(CC)CCNC(=O)c1ccc(NCc2cc(=O)c(OCC(N)=O)cn2CCNC(C)=O)cc1 1871119286 CBFNKMXUHNTQPX-UHFFFAOYSA-N 500.600 0.532 0 10 KCAE O=C1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)CN1CCN1C(=O)CSC1=O 1872991143 GLFQCFDYRNWPEA-SJORKVTESA-N 545.593 0.393 0 10 KCAE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2258172476 IRNNSLNHTBLGOA-ZWKOTPCHSA-N 514.601 0.837 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](CO)C1)NC(=O)OCc1ccccc1 2270536201 SEKAIJOPDOTCAV-FHWLQOOXSA-N 529.612 0.992 0 10 KCAE Cc1cc(C(=O)N2CC[C@H](NC(=O)c3snnc3C)C[C@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)n(C)n1 4221735 DJOIEFBSSAIXPF-OTWHNJEPSA-N 538.634 0.504 0 10 KCAE biogenic N=C(N)NCCC[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H](N)CS)C(=O)O 100536524 PTRHSMFHVJJROP-CBPXPLCBSA-N 583.800 0.987 0 10 KCAE Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 161093310 DWTAHKFEIVWFGQ-DNQXCXABSA-N 639.735 0.856 0 10 KCAE CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 255269338 SVZYIOROKNINRX-DGOWZVNDSA-N 927.091 0.872 0 10 KCAE COc1cccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1 643568577 IEVWYGRXQURHCH-GOTSBHOMSA-N 567.643 0.534 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](CO)NC(=O)C[C@@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615079556 IZXITTQKBULARP-KILDZCDESA-N 669.751 0.694 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OC[C@@H]2CCCN2C1=O 1615079734 OLEYHJLDSRXZSO-LALIOYKGSA-N 607.708 0.573 0 10 KCAE CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN(C)CC2(C)COC2)CCCCOC[C@@H](O)[C@@H]1O 1615119837 LEEITCLZXRXUNQ-KBOSCXGNSA-N 515.692 0.594 0 10 KCAE Cc1cccc(C)c1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H](C)C(=O)N[C@@H]3CCC[C@@H]3C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 1616113825 UCAKRSQNBFTFOI-JQQWPPEUSA-N 787.959 0.930 0 10 KCAE CCOC(=O)CCN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(OC)c1OC 1865730510 RAKYRPXZPRMCAC-INIZCTEOSA-N 502.524 0.207 0 10 KCAE CCc1ccc([C@@H]2C(C(=O)N3CCN(c4ncccn4)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865731364 OJSLBLFPUHXEBQ-GOSISDBHSA-N 503.563 0.480 0 10 KCAE COc1ccc(N2C(=O)c3ccc(C(=O)N[C@H](CO)C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3C2=O)cc1OC 1866581249 YVDUZXPHJSBHCA-HXUWFJFHSA-N 568.564 0.881 0 10 KCAE CN(C[C@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 1867326591 YCSNKSFMENOAQG-RDTXWAMCSA-N 504.392 0.882 0 10 KCAE O=C(N[C@H](CO)C(=O)NCC(=O)N1CCc2ccccc2C1)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O 1867623128 IEGWGBRYFGZQMN-CLJLJLNGSA-N 598.612 0.770 0 10 KCAE CC(C)(NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCCCc1ccc(NS(C)(=O)=O)cc1 1867646946 ALMFWLBZFDHGNW-UHFFFAOYSA-N 544.586 0.996 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)S(=O)(=O)c1cccs1 1867926919 YAQZKUHZTGSNDE-OXJNMPFZSA-N 590.636 0.026 0 10 KCAE CCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1C[C@H](C)N(CCOC)[C@H](C)C1 1869637210 ONTLEPBVVBJJOE-GQIGUUNPSA-N 502.568 0.833 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)NC1(C(N)=O)CCN(Cc2ccccc2)CC1)NC(=O)OCc1ccccc1 2286051794 PRWQHXUOWVRWQC-NRFANRHFSA-N 532.619 0.894 0 10 KCAE C[C@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)C=Cc3ccccc3)C[C@H](CNC1=O)O2 2297719027 JBNPHRBRUXJOJP-HKTJVKLFSA-N 561.639 0.116 0 10 KCAE CNC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2369332181 HHHIHIITUKAFEP-MSOLQXFVSA-N 542.611 0.753 0 10 KCAE COCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)OC 4277824 HXRRTEQJVPQYIK-FCHUYYIVSA-N 533.603 0.444 0 10 KCAE biogenic NS(=O)(=O)c1ccc(NC(=O)COc2ccc([C@@H]3c4sc(=O)[nH]c4S[C@H]4C(=O)N(CC(=O)O)C(=O)[C@H]43)cc2)cc1 101957884 AULFXACFLJHCFF-CMKODMSKSA-N 604.644 0.777 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](C)[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 257701378 YQEMAEKYNNOCBY-JHEVPGIDSA-N 885.054 0.214 0 10 KCAE CC[C@@H]1NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O 1615708888 MNUUSMWULWGMIZ-CFZKCAPKSA-N 612.087 0.742 0 10 KCAE NC(=O)[C@H](Cc1cccs1)NC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1 1616172345 DTMSCCVJXWQUNM-VLJBJNFASA-N 546.524 0.596 0 10 KCAE NC(=O)C[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2F)c1)C(=O)NC[C@H]1COc2ccccc2O1 1861262737 YDVZGVXJPPJHAA-ICSRJNTNSA-N 508.506 0.966 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](CO)NC(=O)c2nc(C(F)(F)F)n3ccccc23)cc1 1867289364 YAUQLBMGVJKZGQ-CQSZACIVSA-N 513.454 0.907 0 10 KCAE CN(C[C@H](O)CNC(=O)CNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)S(=O)(=O)c1cccs1 1867500913 OMRJLQOTDFOKHT-OAHLLOKOSA-N 536.632 0.670 0 10 KCAE Cc1cc(CCNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@H](Cc2ccccc2)C(=O)O)C3=O)no1 1867621826 CKCLEHYOZYQAIL-FCHUYYIVSA-N 534.525 0.725 0 10 KCAE CC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCC[C@@H](CO)C1 1868812710 UDHGHGFTMZOWCN-PTUXOGIPSA-N 506.669 0.735 0 10 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CC(=O)O[C@H]1C[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](CC[C@@H]6[C@@H]5CC[C@@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](O)C[C@@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2086327332 XVAPNQFQPDAROQ-SUHIMYRHSA-N 985.127 0.613 0 10 KCAE COC(=O)C1=CC[C@@]23CC[C@H]([C@](C)(/C=C/C=C(\C)C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)OC2=O)[C@@]3(OC(C)=O)CC1 2087827345 UUDZDKPKXAEKLA-AVUGNMIXSA-N 594.610 0.129 0 10 KCAE Cc1nc(I)c(NC(=O)[C@@H]2CNCCS2(=O)=O)c(I)n1 2197782960 QYUFBLXGTDVYLA-LURJTMIESA-N 522.106 0.319 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1O)NC(=O)OCc1ccccc1 2258155307 RNMOIBUPQKPJSU-KZNAEPCWSA-N 515.585 0.744 0 10 KCAE CC(=O)c1ccc(NC(=O)CNC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 253381210 CZZXDIHZMJQBGQ-UDGWLPKNSA-N 505.524 0.457 0 10 KCAE Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 585363793 NJUQZIZLCWCYBS-UHFFFAOYSA-N 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COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1 1891530162 RDGKYXFGBSXXBB-UHFFFAOYSA-N 518.600 0.004 0 10 KCAE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](C)O[C@]2(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@@H]4C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]43)C[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2080147160 IDBBHDWGULDQHD-LZPCFBJYSA-N 855.028 0.445 0 10 KCAE CN1CCN2C[C@@H]1C(=O)N1CCC(CC1)N1CCC[C@H]1C(=O)NC1(CCN(C(=O)c3ccc(F)cc3)CC1)CC2=O 2080504248 SUGUWWPMBMZGRS-LOSJGSFVSA-N 568.694 0.918 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1O)NC(=O)OCc1ccccc1 2258155305 RNMOIBUPQKPJSU-KSZLIROESA-N 515.585 0.744 0 10 KCAE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2258162261 NNSRKAJYPMGTPP-MRXNPFEDSA-N 535.597 0.578 0 10 KCAE CC(C)(C)OC(=O)N1CCNC(=O)CCN(S(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)CC1 2286042347 WZUSCQBKCKZKAH-GOSISDBHSA-N 542.611 0.755 0 10 KCAE COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)c1cccs1 25421500 XQZVYYDEGNRDBA-MSOLQXFVSA-N 509.606 0.743 0 10 KCAE biogenic COC(=O)[C@H](CCSC)NC(=O)C1(OC(C)=O)C[C@@H](OC(C)=O)C(OC(C)=O)[C@H](OC(C)=O)C1 34387076 WMVNBHGOGIKWIW-BBSAGFAXSA-N 505.542 0.288 0 10 KCAE biogenic COC(=O)[C@H]1O[C@@H](Oc2c(C(=O)NCc3ccc(F)cc3)nc(C(C)(C)NC(=O)c3nnc(C)o3)n(C)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 94313216 WXZPKINHMXRUHO-WZLGSLRKSA-N 760.685 0.278 0 10 KCAE in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)NCCNc2cccc3c(S(=O)(=O)O)cccc23)[C@@H](O)[C@H]1O 195752154 KRFAVSHDVRABPO-CIVUBGFFSA-N 755.489 0.480 0 10 KCAE COC(=O)[C@@H](CCSC)NC(=O)[C@@]1(OC(C)=O)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1 504259957 WMVNBHGOGIKWIW-QKIGPUQLSA-N 505.542 0.288 0 10 KCAE biogenic CC(=O)OC[C@@H]1O[C@H](O[C@@H]2OCC[C@@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504778998 PQOCEHLFBYLODU-RGHWERLBSA-N 736.676 0.930 0 10 KCAE O=C1CN(C(=O)c2ccncc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1 952861905 GBNBBOYWVUDNPT-XIIJWGSISA-N 651.724 0.552 0 10 KCAE Cc1ccc2cc1OCCn1cc(nn1)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NC2=O 952972447 OZCMLSXUASGHET-ZGVGPVMVSA-N 577.642 0.007 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615141913 JKTOHWHTZZBZKP-JWRZUHOQSA-N 616.760 0.192 0 10 KCAE CC1(C)NC(=O)C[C@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O 1615142856 BOZSXJLFLMNTPY-RRPNLBNLSA-N 650.777 0.535 0 10 KCAE COCC(=O)N1C[C@@H]2c3cccc(c3)OCC(=O)N[C@H](CO)C(=O)N(CCC(C)C)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]2C1 1616092115 PBTOKKVIDVUBFU-GIFPIDKJSA-N 651.761 0.215 0 10 KCAE CC[C@@H](NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1)C(=O)O 1858970635 WJIVLTGXNSKOEI-GOSISDBHSA-N 516.532 0.493 0 10 KCAE 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0.902 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1c(OC)cccc1OC 1867363218 KZCRTVDBJWQJOD-LJQANCHMSA-N 529.546 0.766 0 10 KCAE CCN(CC)[C@H](CNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)c1ccccc1 1867653251 AODSWTSPHJXKBS-NHCUHLMSSA-N 510.547 0.657 0 10 KCAE C[C@H](NC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)c1nnc(-c2cccc(F)c2)o1 1867654172 QNEDTSNKCKLTFZ-APPDUMDISA-N 525.449 0.524 0 10 KCAE CCCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCC(C(N)=O)CC1 1868594636 AHGIKCNWOOAKPX-OAQYLSRUSA-N 507.657 0.635 0 10 KCAE CC(C)[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCC(CO)CC1 1868632742 LQLSASKIWYTCIT-PMACEKPBSA-N 500.639 0.633 0 10 KCAE COCCn1c(C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891288985 KQZNFBLJKQMQMY-UHFFFAOYSA-N 521.582 0.351 0 10 KCAE CC(C)(C)OC(=O)NCCOCCOCCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270512874 CGWIJDJWJXFNQC-GOSISDBHSA-N 533.600 0.843 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N1CCOC[C@@]1(CO)CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2286036805 QVAHRGIBEGQREM-MBSDFSHPSA-N 545.611 0.372 0 10 KCAE CCOC(=O)C1=C(N)n2c(s/c(=C/c3cccc(OC)c3)c2=O)=C(C(N)=O)[C@H]1c1cccc(OC)c1 33714923 HXMJTTYHKGBTIB-GQEMFKIVSA-N 507.568 0.880 0 10 KCAE NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1[C@H](NC(=O)NC2CCCCC2)CCN1C(=O)c1cnccn1 36355319 PZJCQNCDRMERCB-URVUXULASA-N 507.595 0.904 0 10 KCAE biogenic CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 77292344 WUANIQLTJBQGJW-JRFIZLOQSA-N 680.678 0.359 0 10 KCAE in-vitro O=C(C[C@@H]1SC(N[C@H](c2ccc(O)cc2)c2c(O)[nH]c(=O)[nH]c2=O)=NC1=O)Nc1cccc(C(=O)O)c1 101290704 REBVPQQONDEBJE-WMLDXEAASA-N 525.499 0.878 0 10 KCAE C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 253381812 FYVRNHIXJROHRR-DQHNNPNPSA-N 548.570 0.567 0 10 KCAE in-vitro CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](C)CCN2C(=O)[C@H](C[C@H](C)C(=O)O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O 257370856 CSAOCMUOVPYZFQ-BZGUEFHGSA-N 637.775 0.627 0 10 KCAE biogenic COc1ccc(OCCNC(=O)[C@@H]2CC(=O)N3CCC[C@H]3C(=O)NCCOc3ccccc3C(=O)N2)cc1 643565611 KCLZBRWLERGZCU-VXKWHMMOSA-N 524.574 0.879 0 10 KCAE CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 952970336 KBAFZVQUHCFUJG-ADJUZEOISA-N 704.829 0.692 0 10 KCAE COCCCNC(=O)[C@@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1 1615076838 ZNNLAAZKKJZKDB-FCHUYYIVSA-N 510.591 0.906 0 10 KCAE COCc1c(C(=O)NCCCC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)c3ccccc3OCCCNC2=O)noc1C 1615141880 UWSGBFCBYBDGAD-FXSPECFOSA-N 671.752 0.228 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H]2C[C@@H](CN2C(=O)CCN2Cc3ccccc3C2=O)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1616091366 DPKNFFIVRIJYCE-JGOFXRRVSA-N 626.718 0.964 0 10 KCAE Cn1cnc(S(=O)(=O)N[C@@H]2CCN(C(=O)c3ccco3)[C@@H](C(=O)N[C@H](Cc3cccs3)C(N)=O)C2)c1 1616133855 WLWPHTKWISHGEU-DJIMGWMZSA-N 534.620 0.239 0 10 KCAE COc1ccc(CCN2C[C@H](C(=O)N3C[C@H](O)C[C@@H]3C(=O)NCCCCN(C)C)CC2=O)cc1OC 1861593517 JBXHUSYWYIXMPA-NJDAHSKKSA-N 504.628 0.515 0 10 KCAE CC(C)(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCC(C(N)=O)CC1 1862251779 CDNUJRTZJSHQGW-UHFFFAOYSA-N 501.005 0.593 0 10 KCAE COc1cc([C@@H]2C(C(=O)NC[C@@H](C)O)=C(N)Oc3c2c(C)nn3C)ccc1OCCN1CCOCC1 1864283790 DZKXXNOYTFYIIK-VFNWGFHPSA-N 501.584 0.640 0 10 KCAE COc1ccc(CCNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCCO3)cc1 1865715350 YAVUYUHCQAGFQY-FQEVSTJZSA-N 520.542 0.917 0 10 KCAE COc1cc(OC)c([C@@H]2C(C(=O)NCCCOC(C)C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865719464 ZFLHIOIJOYSTHZ-GOSISDBHSA-N 518.567 0.736 0 10 KCAE COc1cccc([C@H]2C(C(=O)NCCCCN3CCCC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1OC 1865720702 DTSDATOQUVYJBQ-SFHVURJKSA-N 513.595 0.788 0 10 KCAE CCCCOc1ccc([C@@H]2C(C(=O)NC[C@@H](C)O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OCC 1865725977 HUDLTLIJHGMUHG-RDTXWAMCSA-N 502.568 0.853 0 10 KCAE COc1cc(NC(=O)[C@H](CO)NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc(OC)c1 1866593394 BDIIVDLRASERFZ-NRFANRHFSA-N 506.581 0.369 0 10 KCAE CN(C[C@H](O)CNC(=O)[C@H](CO)NC(=O)c1ccccc1Cl)S(=O)(=O)c1cccc(Cl)c1 1867410043 NERZCAQBNAFYMU-KDOFPFPSSA-N 504.392 0.882 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCc3cc4ccccc4nc3O)cc2C1=O 1867521503 ZKDNVSFBYREMPU-NRFANRHFSA-N 506.515 0.980 0 10 KCAE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCc1nc2ccccc2c(=O)n1C 1867651664 PPQQAXILEDFSEB-LJQANCHMSA-N 551.581 0.782 0 10 KCAE O=C(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)NCC[C@H](O)CN1CCCCC1 1867684708 XFQHZDPTUIUVER-KRWDZBQOSA-N 517.048 0.444 0 10 KCAE O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868633133 OPQMBGQFEIJENF-JOCHJYFZSA-N 519.645 0.722 0 10 KCAE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCC(CO)CC1 1868641711 HPXPMZVEIDVUKP-SIKLNZKXSA-N 500.639 0.777 0 10 KCAE CCCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCN(C(C)=O)CC1 1868812628 ZRXGUMNITZMONA-LOSJGSFVSA-N 547.722 0.975 0 10 KCAE COc1cccc(CCN2CCN(C(=O)CNC(=O)c3ccc4c(c3)C(=O)N([C@H](C)C(=O)O)C4=O)CC2)c1 1869530481 UKYCXYRWXZXUEM-QGZVFWFLSA-N 522.558 0.881 0 10 KCAE Cc1nc2ccc(C(=O)Nc3nc(N4CCN(CCO)CC4)nn3[C@H]3CCS(=O)(=O)C3)cc2nc1C 1870016281 XAVGMUSLHAPWIF-SFHVURJKSA-N 514.612 0.564 0 10 KCAE COc1cccc(OCC(=O)Nc2nc(N3CCN(c4ncccn4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1870074743 BQXZOULFMUBDJS-QGZVFWFLSA-N 528.595 0.780 0 10 KCAE O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n(CCCN2CCOCC2)cc1OCCO 1870368326 KSRGCSZWJCKAIC-UHFFFAOYSA-N 514.623 0.988 0 10 KCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3cn(CCOCCO)c(CNc4ccccc4)cc3=O)nc2n1 1870853436 YVKRPIACTMPWKE-UHFFFAOYSA-N 507.551 0.963 0 10 KCAE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CCNC(=O)[C@@H](F)C2(O)CN(C(=O)OC(C)(C)C)C2)C1 2200904378 DGHIFNZKMBLBBF-LSDHHAIUSA-N 509.597 0.847 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)NCCOCCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2249443168 VVMMPDBOCMXPIX-QGZVFWFLSA-N 503.574 0.915 0 10 KCAE Cc1cc(C(=O)N2CC[C@H](NS(=O)(=O)c3cccs3)C[C@H]2C(=O)N[C@@H](CC(C)C)C(N)=O)n(C)n1 25178336 RIJBIACQOIJBHB-ULQDDVLXSA-N 524.669 0.758 0 10 KCAE biogenic C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](CC(=O)O)C(=O)CF 101321433 YDCKNEYFIWYFGH-YVSRJPOMSA-N 593.678 0.443 0 10 KCAE CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCCCN)C(=O)O)cc1 225036766 DYRNPWYHGNQALD-GOSISDBHSA-N 538.613 0.429 0 10 KCAE O=C(O)CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@@H](O)[C@@H]1O 230103292 MTXMHWSVSZKYBT-DUTKYMQFSA-N 502.428 0.370 0 10 KCAE COc1cc(/C=C/C(=O)OC[C@@H]2O[C@H](O[C@@H]3[C@@H](c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O 255279142 WZAXZHIVHPRTIU-PLBBVRIDSA-N 784.720 0.197 0 10 KCAE COc1ccc(N2C[C@H](C(=O)N3CCN(c4ccc(N5CCN(CCO)CC5)nn4)CC3)CC2=O)cc1 585475424 WRXSTYJSJOEBBB-HXUWFJFHSA-N 509.611 0.301 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCc2cnccn2)CC(=O)N[C@@H](Cc2ccccc2)C1=O 643565764 JBJOBRITMUUVBN-ZEQRLZLVSA-N 544.612 0.902 0 10 KCAE Cc1nc2sccn2c1C(=O)N1CCC2(CC1)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)COc1cccc(c1)C2 952856050 FGIALRMZZBHWQX-TUSQITKMSA-N 679.800 0.651 0 10 KCAE CN(C)CCCCNC(=O)[C@H]1CC(=O)N[C@H](Cc2ccccc2)C(=O)NCCOc2ccccc2C(=O)N1 1615075721 FUWVDOGWUKOPOE-DHIUTWEWSA-N 523.634 0.869 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)C[C@H](C(=O)NC[C@@H]2CCCN2CC)NC(=O)c2ccccc2OCCNC1=O 1615130740 SHHOHEGHGBAAKS-DWXLDPMZSA-N 501.628 0.815 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@H]([C@H](C)O)NC(=O)COc2cccc(c2)CC2(CCN(C(=O)c3ccnnc3)CC2)CNC1=O 1615693462 LZRPBTQBSZKGIT-MPPVQRIUSA-N 651.765 0.304 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)C2CCN(C(C)C)CC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O 1616107978 VWHWDGRKHVSILA-OXHJWIHTSA-N 626.799 0.285 0 10 KCAE 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508.568 0.967 0 10 KCAE COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)n2)cc1OC 1891114222 YFJKDXGWUMXYGL-UHFFFAOYSA-N 521.578 0.903 0 10 KCAE COc1ccc(N2C[C@H](CNC(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)OC2=O)cc1 1892243787 ZCWHSZVFQHUTMH-FQEVSTJZSA-N 532.575 0.588 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2270511907 OQMCRTGLRPQDTP-RTBURBONSA-N 528.628 0.925 0 10 KCAE CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 15954888 VQCDQWOAFYVUMO-IIBYNOLFSA-N 510.613 0.244 0 10 KCAE biogenic CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 253530572 NAIMCEFAGOEXSH-QCECWTHRSA-N 943.134 0.141 0 10 KCAE endogenous,in-man CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O 301320017 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1615138157 ZHNSRANFXGHGGI-FFZOFVMBSA-N 510.547 0.391 0 10 KCAE COc1ccc2c(c1)cc(C(=O)N[C@@H]1C[C@@H]3C(=O)N[C@H](C)C(=O)N[C@@H]4CCC[C@@H]4C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc4ccccc4)C(=O)N3C1)n2C 1615693953 QGFIWBZOQACIND-DICUXRPGSA-N 842.995 0.813 0 10 KCAE CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O 1616092196 KBAFZVQUHCFUJG-QKTNPYJGSA-N 704.829 0.692 0 10 KCAE COc1cc(CC(=O)N2C[C@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@@H]3C2)cc(OC)c1OC 1616113163 SUQQTIAQLKKJDZ-XMSQKQJNSA-N 538.561 0.860 0 10 KCAE COc1ccc(C2=C(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C(=O)N(CCNC(C)=O)C2=O)c(OC)c1 1863409695 NNJOWEFCCJVJCL-UHFFFAOYSA-N 530.559 0.857 0 10 KCAE CCCCOc1ccc([C@@H]2C(C(=O)NCCN(C)C)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865717818 CMFLFYVMXYJHIW-GOSISDBHSA-N 501.584 0.644 0 10 KCAE CN(C)c1ccc([C@@H]2C(C(=O)NC[C@H]3COc4ccccc4O3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865727754 LCPOZFFGMLUMTM-FXAWDEMLSA-N 519.558 0.801 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1Cl)C(C(=O)N1CCN(CCO)CC1)=C(N)O2 1865736830 HESYCAORWTVUGO-HNNXBMFYSA-N 510.378 0.222 0 10 KCAE CCOC(=O)c1ccc(NC(=O)[C@H](CO)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866902556 JJKXREDCJPTCDQ-RPWUZVMVSA-N 558.657 0.902 0 10 KCAE COc1ccc([C@@H](CNC(=O)[C@@H](CO)NC(=O)c2cc(OC)c(OC)c(OC)c2)N2CCN(C)CC2)cc1 1867346304 UYWZAOWRKCWVSG-FGZHOGPDSA-N 530.622 0.917 0 10 KCAE COc1cc(C(=O)N[C@H](CO)C(=O)NCCCc2ccc(S(N)(=O)=O)cc2)c(Br)c(OC)c1OC 1867465700 ULQYXUYWMAPYQY-MRXNPFEDSA-N 574.450 0.962 0 10 KCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCNC(=O)Cc3cccc4ccccc34)cc2C1=O 1867487552 HUQCUPFTMMQSNI-HJPURHCSSA-N 560.563 0.475 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCc3cn4cc(Cl)ccc4n3)cc2C1=O 1867487775 IUCYDWWKHJYKDN-XIKOKIGWSA-N 527.921 0.506 0 10 KCAE CCC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCC[C@@H](CO)C1 1868641987 JVSRCUSMWLMEQX-UXPWSPDFSA-N 500.639 0.777 0 10 KCAE CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1 1869539468 CWCWVDLISFILNP-XXBNENTESA-N 585.658 0.437 0 10 KCAE CC[C@@](C)(NC(=O)c1ccc(NS(C)(=O)=O)cc1)C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1 1869603852 XLZCFBUAGKSIHL-XMMPIXPASA-N 523.656 0.350 0 10 KCAE COc1cc(C(=O)Nc2nc(N3CCC(C(N)=O)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC 1870066916 HSEQRNQHBJEHQQ-OAHLLOKOSA-N 522.584 0.618 0 10 KCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)NCCCO)cn2CCOc2ccc(OC)cc2)CC1 1870356188 JGNYVXPVAFSCLQ-UHFFFAOYSA-N 502.612 0.951 0 10 KCAE CCNC(=O)COc1cn(CCCN2CCOCC2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870971924 BSTJQNPUGKRFOU-UHFFFAOYSA-N 507.613 0.345 0 10 KCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NCc2nc(N(C)C)nc(N3CCCC3)n2)cc1 1891142619 QGMDCWCKVYBKBF-UHFFFAOYSA-N 521.644 0.751 0 10 KCAE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)C5CN(S(=O)(=O)C6CC6)C5)CC4)ncnc32)cc1 1891671895 ORUTXCKQZOKDBU-UHFFFAOYSA-N 512.596 0.682 0 10 KCAE O=CNS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(S(=O)(=O)NC=O)cc3)n2)cc1 101136152 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CO[C@@H]1CCCN(C(=O)[C@H](NC(=O)[C@H](C)N(C)C(=O)Cc2ccccc2OCc2ccccc2)[C@H](C)O)[C@H]1CCC(=O)N[C@@H](CC(N)=O)C(=O)O 1615128432 MQJSQHRFEAKGRO-NRVKOBADSA-N 711.813 0.752 0 10 KCAE O=C1CC[C@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OCCCNC(=O)[C@@H](CO)N1 1615133751 FBGPZRRVBVGJQS-FGZHOGPDSA-N 510.591 0.690 0 10 KCAE CCOc1cc(CN2C[C@@H](O)[C@@](O)(CNC(=O)c3cscn3)C2)ccc1OCCN1CCOCC1 1615139376 LVKBIXUQEOBFJS-ISKFKSNPSA-N 506.625 0.590 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(C(=O)c2sccc2Cl)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O 1615709339 OPEPWRBZABRFNN-MWRLGJARSA-N 592.118 0.707 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](C)NC1=O 1616094339 UMUFORVMJRMYMT-OWAUWMPXSA-N 561.643 0.974 0 10 KCAE Cc1cc(CNC(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@H](C)C(=O)N2)ccn1 1616111482 HPOMQIVKXZUGSG-GAIMPSMFSA-N 592.697 0.763 0 10 KCAE COc1ccc(OC)c(C2=C(NCCCNC=O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863714058 NTHSQQCYYPQDSO-UHFFFAOYSA-N 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CCN1CCC[C@@H]1CNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCOc2ccccc2C(=O)N1 1615137191 YSKVEOABDPELDO-QDSKXPNFSA-N 551.644 0.717 0 10 KCAE CCN1CCC[C@@H]1CNC(=O)[C@@H]1CC(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)COc2ccccc2C(=O)N1 1615140900 AKFRWZCOSINRGV-ICQAOKEUSA-N 586.734 0.708 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CCNCCNC1=O 1616094549 YAWHKNBMUMXUBO-FRGLQRNOSA-N 564.087 0.673 0 10 KCAE CN1CCC(N2CCN3C(=O)c4ccccc4OCC[C@H]4CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@H]3C2)O4)CC1 1616123281 ZSVOSNOPHATNSP-HBAHCVPVSA-N 563.721 0.271 0 10 KCAE COc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC[C@@H](C)NC(C)=O)cc2)c1 1858971854 KEWKUVGYAGSGSZ-MRXNPFEDSA-N 506.581 0.945 0 10 KCAE CCCOc1ccc([C@@H]2C(C(=O)N(CCN)C(C)=O)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OCC 1865736539 DFUSARADVQDLHL-GOSISDBHSA-N 515.567 0.300 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)c1ccccc1 1867497856 DVQOCAYOWCUGFA-LHSJRXKWSA-N 538.513 0.022 0 10 KCAE 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CN(CCCCN(C)CCCN[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 2333134615 MODMQMYTNMWWCS-IDHOLLLZSA-N 945.868 0.234 0 10 KCAE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1C[C@H](OC(C)=O)[C@@H]2C 4102158 AEJMLRVPTZEQEF-HISSRJBZSA-N 600.570 0.703 0 10 KCAE in-vitro O=C(O[C@H]1C(=O)CC[C@@H](O)[C@@]1(O)C(=O)OCc1cc(O)ccc1O[C@H]1O[C@@H](COC(=O)[C@H]2C=CCC2)[C@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H]1C=CCC1)[C@@H]1C=CCC1 253501019 VAZXQMYIQNKBRG-UDSSCBSFSA-N 756.754 0.981 0 10 KCAE CC(=O)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 575232305 QUJSSIATSJUBGC-KXSZIFSHSA-N 780.944 0.970 0 10 KCAE CC(C)(C)c1ccc(C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1 582469089 XYZOIVHMZPIYCF-IBGZPJMESA-N 539.582 0.224 0 10 KCAE 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Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1F 504243496 ILZCVFJUTWHERD-GJZVLKFRSA-N 543.618 0.002 0 10 KCAE in-vitro CN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N[C@@H](CCC(N)=O)C1=O 1615078283 FSPXDHLKDKAMGR-BJKOFHAPSA-N 606.680 0.215 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)CC[C@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OCCN(C)C1=O 1615136280 BJFASRVWZBLLIR-MCPPRULHSA-N 595.697 0.430 0 10 KCAE CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCN2CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615138693 BLSBENLHNSBKGQ-NOUDXYNJSA-N 664.804 0.731 0 10 KCAE CC(C)[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCOCC3)c2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615140891 AFBNBAXUBSJJDK-YQAXVYARSA-N 636.750 0.478 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)[C@H]2C[C@@H](CN2C)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1615693859 OROWISGJPSFWCW-DEYUYCDVSA-N 667.167 0.426 0 10 KCAE C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCCN(c3ncccn3)CC2)NC1=O 1615704099 KHBLPENVOZILPN-GFABANNXSA-N 696.809 0.858 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]([C@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CCNCCNC1=O 1616094551 YAWHKNBMUMXUBO-JWNTYJGQSA-N 564.087 0.673 0 10 KCAE CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2[C@H](CO)O[C@H](O[C@@H]3C[C@@H]4CC[C@H]5[C@@H](CC[C@@]6(C)[C@H](C7=CC(=O)OC7)CC[C@]56O)[C@]4(C)[C@H](OC(C)=O)C3)[C@@H](O)[C@@H]2O)[C@@H]1O 1616156330 XWYDFNHNSVTJFP-CIIXJBQTSA-N 754.867 0.476 0 10 KCAE COc1cc([C@@H]2OC[C@H]3[C@@H](c4ccc(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(OC)c4)OC[C@H]32)ccc1O 1857622090 QLJNETOQFQXTLI-CGIGOLLQSA-N 520.531 0.663 0 10 KCAE biogenic CN(C)CCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1858973796 AFRYUVGAAYMSHA-UHFFFAOYSA-N 529.619 0.971 0 10 KCAE CC(=O)NCCNC1=C(c2ccc(NC(C)=O)cc2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863546946 XYFPOIASPTVNOU-UHFFFAOYSA-N 513.576 0.341 0 10 KCAE COc1cccc([C@@H]2C(C(=O)NCCc3nc4ccccc4[nH]3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865723362 NSXMLXZIQPJVMQ-GOSISDBHSA-N 518.530 0.728 0 10 KCAE CCOc1ccc([C@@H]2C(C(=O)N(C)C3CCN(C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865724913 BBKOEYUXZQLSBQ-LJQANCHMSA-N 513.595 0.739 0 10 KCAE Cc1ccc(O)c([C@H]2C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865731996 CVBBMDZOERFRDE-KRWDZBQOSA-N 527.578 0.872 0 10 KCAE O=C1CC[C@@H](N2C(=O)c3cccc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c3C2=O)C(=O)N1 1865838076 PGEOMRLMQZICGC-ZWKOTPCHSA-N 518.482 0.760 0 10 KCAE CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O 1866302328 OKHCZDPNFYJCMG-SLFRQBONSA-N 658.916 0.943 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C[C@H]2CCS(=O)(=O)C2)cc1 1866581544 DWTDKHRUIZXVAX-XXBNENTESA-N 579.653 0.928 0 10 KCAE C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCc2ccccc2C1 1867483905 BAUZEAFHWBBJKB-LSDHHAIUSA-N 506.515 0.575 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NC[C@H]3CN(Cc4ccc(F)cc4)C(=O)O3)cc2C1=O 1867498486 TUAUIERUJOOJAF-VOWSPCBNSA-N 556.503 0.123 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3)cc2C1=O 1867521121 WASMKIDZOICFCF-GBXCKJPGSA-N 610.664 0.634 0 10 KCAE COc1cc2c(cc1OC)[C@@](O)(CNC(=O)[C@@H](CO)NC(=O)c1ccc(NS(C)(=O)=O)cc1)CC2 1867612241 JZYFSRPPBRRJTC-JPYJTQIMSA-N 507.565 0.116 0 10 KCAE CC(=O)NCCCCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1867649274 NXJZTSJDXWWIND-OAQYLSRUSA-N 526.521 0.880 0 10 KCAE C[C@H](NC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)c1nnc(-c2ccccc2)o1 1867653355 CHAHGOCFXMXCCJ-SJCJKPOMSA-N 507.459 0.385 0 10 KCAE CSCC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCC(O)CC1 1868631262 AODLVIMIXBZHMC-RBUKOAKNSA-N 518.679 0.482 0 10 KCAE Cn1cc([C@H]2C(=O)NCCN2C(=O)CNC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)c2ccccc21 1869623714 GAWZXNBJFVLYEO-QFIPXVFZSA-N 517.498 0.288 0 10 KCAE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCN(c2nnc(C)n2C)CC1 1869638018 KLFKPKTYPKIQQA-DEOSSOPVSA-N 511.539 0.051 0 10 KCAE CCN1CCN(c2nc(NC(=O)CN3C(=O)c4ccccc4C3=O)n([C@H]3CCS(=O)(=O)C3)n2)CC1 1870045284 YGYWOOOYFXHDDO-HNNXBMFYSA-N 501.569 0.014 0 10 KCAE CCN(CC)CCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871633210 NLWCDPZBLKNROT-UHFFFAOYSA-N 500.604 0.010 0 10 KCAE CCN(CC)CCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872930969 AHVYYSUDYHSMKW-QFIPXVFZSA-N 535.711 0.812 0 10 KCAE CCCn1c(C(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891457566 KDZXMZRUMULCIJ-UHFFFAOYSA-N 510.599 0.346 0 10 KCAE CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1NS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2249449516 FDHKSLJNSFTJHD-YESZJQIVSA-N 501.558 0.968 0 10 KCAE NS(=O)(=O)c1ccc(Nc2nc(=NCCO)nc(N3CCN(CC=Cc4ccccc4)CC3)[nH]2)cc1 2326199953 RIBDYSQAYPLEOX-UHFFFAOYSA-N 510.624 0.924 0 10 KCAE COc1cc(-c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc(OC)c1O 114527694 HJWFFBNADKDQPV-ANZUNKEZSA-N 506.416 0.159 0 10 KCAE NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)/N=C/C=O 141273517 FELWTKZAAIPOTH-GYDKPUHQSA-N 578.670 0.001 0 10 KCAE O=C(O)CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@@H](O)[C@H](O)[C@H]1O 257459855 JXWAQRJFONLTSI-DQXGGZLGSA-N 518.427 0.076 0 10 KCAE endogenous,in-man CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O 257605706 WLMGYTNCKLQIDI-MWMWGDNTSA-N 839.800 0.909 0 10 KCAE Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O 888087358 PVMNKVLENCIGRW-PFQZMOPUSA-N 958.138 0.842 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)c3cc(C4CC4)no3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O 952856404 CIGCYMXDDJKTLC-XZZVZQAVSA-N 650.733 0.499 0 10 KCAE Cc1nn(CCC(=O)N2CCC3(CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)COc2cccc(c2)C3)c(C)c1C 952857324 PEAIEHIWZOJPNO-GHPJVDHGSA-N 679.819 0.531 0 10 KCAE CCN1CCN(C(=O)[C@@H]2CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc3ccccc3)COc3ccccc3C(=O)N2)CC1 1615084457 VTLSZBRASCPPTA-MWLAQPAQSA-N 565.671 0.325 0 10 KCAE CNCCOc1ccc(C(=O)N2CCC3(CC2)C[C@@H](n2cnc4c2c(=O)n(C)c(=O)n4C)[C@](C)(O)CO3)cc1 1615131476 KKIDOWYRYFHRBY-FQRUVTKNSA-N 540.621 0.419 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC 1615141480 FQBOPXNQAZJURV-XGKPYACXSA-N 669.776 0.845 0 10 KCAE COCc1c(C(=O)NCCCC[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)c3ccccc3OCCCNC2=O)noc1C 1615141885 UWSGBFCBYBDGAD-PPJWLVRDSA-N 671.752 0.228 0 10 KCAE CC1=CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@H](C(C)C)C(=O)N3CCC[C@@H]3C(=O)N[C@H](C)C(=O)N2)CC1 1615707640 NPBHPCQNDDSIKM-JOXZGHKQSA-N 567.687 0.921 0 10 KCAE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)COC)C[C@H]2c2cccc(c2)OCC(=O)N[C@@H](CC(C)C)C1=O 1615708404 IBKSPYSKUDMKIC-RRGQHJHPSA-N 665.788 0.869 0 10 KCAE CC(=O)N1CCC(c2ccc3c(c2)O[C@@H]2CN(Cc4csnn4)C[C@@H]2N(C)C[C@H](O)CNS3(=O)=O)CC1 1615840045 PTSQUGSPMKZJTH-FUPPJEDESA-N 550.707 0.480 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C2(CC2)NC(=O)[C@@H](C2CCCCC2)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1616109934 KCXPTAXPFRNAJN-HINWSCFFSA-N 728.851 0.836 0 10 KCAE C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3nc4c(s3)CCCC4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CCC[C@@H]2NC1=O 1616157811 FXCYBRUPBBDBEL-ILCYATQQSA-N 707.854 0.118 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3scc4c3OCCO4)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 1616157838 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CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4C[C@@H](O)[C@H]5C(C)(C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1 2069563958 MSSYPWFHLFBMMP-IMHOPYBFSA-N 784.981 0.724 0 10 KCAE O=C1NC[C@H]2O[C@@H](CC(=O)N(CCNC3CCCC3)CC(=O)N3CC[C@@H](n4cc(CC5CCCCC5)nn4)C[C@@H]13)[C@H](O)[C@@H]2O 2080410693 DJPUPIALTDJCHF-RXMNIGLBSA-N 615.776 0.303 0 10 KCAE COc1cc([C@@H]2Oc3c(OC)cc(C=CC(=O)O)cc3[C@@H]2CO)ccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2333109915 QQYGUIBEIDPARU-DBAJFRLPSA-N 534.514 0.190 0 10 KCAE O=C(O)c1ccccc1C(=O)N[C@@H]1CO[C@H]2[C@@H](n3nnnc3Oc3ccc(-n4cncn4)cc3)CO[C@@H]21 36364119 SUUKZHSBATWVOS-WCIQWLHISA-N 504.463 0.882 0 10 KCAE biogenic CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)C[C@@H](SC[C@@H](NC(C)=O)C(=O)O)C3=O)cc2)s1 59812317 QRVYXSOFAZERDU-ZIAGYGMSSA-N 527.606 0.856 0 10 KCAE CNc1ccccc1C(=O)O[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1O 72131545 OTIXVXNMFVNGEF-VYHVBIQSSA-N 640.332 0.277 0 10 KCAE COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 150658802 YNIGHJDOOLBUBT-LJQMPXBJSA-N 657.669 0.892 0 10 KCAE CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](N)C(C)C)c1cc(O)cc(O)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C 150660164 FXQIFOQIICEJDA-MFIFQQDESA-N 883.997 0.392 0 10 KCAE CCCC[C@H](N(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(N)=O)S(=O)(=O)O 585672206 HKRZVPVZOAVHRC-ZJMAKVHZSA-N 665.835 0.945 0 10 KCAE N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)cc1C/C=C/NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 675082990 VFVMMGHAHGBKRO-SHHZWGQISA-N 861.698 0.635 0 10 KCAE CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C 936070100 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COCCn1c(C(=O)N2CCN(c3cc(-n4nc(C)cc4C)ncn3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891158285 OQJWYBPMWKAGOP-UHFFFAOYSA-N 521.582 0.240 0 10 KCAE CN1CCN(C(=O)OC(C)(C)C)[C@H](CNS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2258156026 CBIRTQYYNAQMGS-MSOLQXFVSA-N 514.601 0.837 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1O)NC(=O)OCc1ccccc1 2258179411 MFVQSEVZXSWEHR-BZSNNMDCSA-N 515.585 0.744 0 10 KCAE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)NCC(F)(F)C1(O)CN(C(=O)OC(C)(C)C)C1 2335466084 JQBDQNMMDIJAIC-LBPRGKRZSA-N 501.549 0.658 0 10 KCAE CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 150674201 YSPLRADBFMOJHU-SQCBAXRMSA-N 651.666 0.786 0 10 KCAE C[C@@H]1O[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](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253530218 OQZGLOBKVNEEPK-CYXGRDSASA-N 682.804 0.280 0 10 KCAE biogenic CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O 257494092 NLOQRURWORDOGK-ZRIZZMSBSA-N 763.746 0.463 0 10 KCAE endogenous,in-man O=C1C[C@@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CO)N1 643566208 ANWFGUYTYIQFEI-NEWSRXKRSA-N 580.564 0.457 0 10 KCAE O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)O)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 888086915 PBACTYCVXZZFPD-FMVCKAMOSA-N 739.882 0.623 0 10 KCAE CC(C)[C@H]1NC(=O)[C@H](CO)NC(=O)C[C@@H](C(=O)NCCCc2ccccc2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615081596 ZHTQLZNLJAXXLM-MBPYSEENSA-N 595.697 0.439 0 10 KCAE CO[C@@H]1CN(C(=O)c2ccccc2F)C[C@H](CC(C)C)N(C(=O)CN(C)CCO)CCCCOC[C@@H](O)[C@@H]1O 1615120739 MXTXQUSFSXIMTL-BAGOZOHOSA-N 555.688 0.983 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615142480 PVAKZODNHSYLAI-ZZZOCMJLSA-N 650.777 0.866 0 10 KCAE 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536.632 0.670 0 10 KCAE CS(=O)(=O)Nc1ccc(C(=O)N[C@H](CO)C(=O)NC[C@H]2CN(Cc3ccc(F)cc3)C(=O)O2)cc1 1867612290 KRNDBKHXXNTFLU-RBUKOAKNSA-N 508.528 0.425 0 10 KCAE CCOC(=O)CN(C)C(=O)[C@](C)(CC)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868810602 FTWDHISJYKFDFP-OFVILXPXSA-N 522.668 0.916 0 10 KCAE CN1CCN(Cc2cc(=O)c(OCCN3C(=O)c4ccccc4C3=O)cn2CCCN2CCOCC2)CC1 1870378027 HHROMLGAWNVMCD-UHFFFAOYSA-N 523.634 0.993 0 10 KCAE OCCN(CCO)c1nc(=NC[C@H](O)c2ccc(Cl)cc2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712661 OPEIUZTZLVJYJV-SFHVURJKSA-N 502.959 0.820 0 10 KCAE NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(CCCn4ccnc4)C3)CC2)cc1 1872946911 ZVGOOIIJLWJERA-OAQYLSRUSA-N 530.651 0.367 0 10 KCAE COCCCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873587975 NWQOSUXFFMAYOP-UHFFFAOYSA-N 503.585 0.562 0 10 KCAE COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2O[C@@H]2O[C@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1OC 2069593952 GLSVRQJVDUHJAQ-IIKLSRLXSA-N 724.665 0.857 0 10 KCAE 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506.600 0.396 0 10 KCAE COc1cccc([C@H]2C(C(=O)NCc3nc4ccccc4[nH]3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1O 1865724556 RCXQNSZWAXXXSS-KRWDZBQOSA-N 504.503 0.686 0 10 KCAE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cc(Br)ccc2F)CC1 1865731655 WNVBTJBKYOXTRD-OAHLLOKOSA-N 522.375 0.844 0 10 KCAE CCOc1ccc([C@@H]2C(C(=O)N3C[C@H](C)O[C@H](C)C3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865732544 OAMGIOHRRICEBG-QWQRMKEZSA-N 500.552 0.822 0 10 KCAE O=C(CS(=O)(=O)c1cccc(Cl)c1)N[C@@H](CO)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1866885056 CRHLYYFTBVYSMK-IBGZPJMESA-N 580.468 0.904 0 10 KCAE CSCC[C@@H](NC(=O)CC[C@@H]1CCS(=O)(=O)C1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866929252 MSLIOABMWGTTEE-CRAIPNDOSA-N 519.667 0.903 0 10 KCAE CN1CCN(S(=O)(=O)c2cccc(C(=O)NCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c2)CC1 1868594150 NHKPMLBDVRDFKE-UHFFFAOYSA-N 523.656 0.868 0 10 KCAE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN(C(=O)C(F)(F)F)CC2)C(=O)N(CCN)C(C)=O)cc1 1869066865 FKOIOKIUXUKNNG-IBGZPJMESA-N 514.501 0.774 0 10 KCAE 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CC(C)C[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O 1615704390 NTYAYZMOWFWQKL-YQMHAVPBSA-N 605.696 0.725 0 10 KCAE COc1cccc2c1OCc1cn(nn1)[C@@H]1CN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)C[C@H]1CC(=O)NCCN(C)C2=O 1616094701 RDHGLXCGOATLFZ-HOYKHHGWSA-N 638.707 0.510 0 10 KCAE COC(=O)[C@@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1775954055 YNIGHJDOOLBUBT-SSGPZHLPSA-N 657.669 0.892 0 10 KCAE in-vitro O=C(O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 1857788306 ADXLVCTYGZKIQE-WOIUINJBSA-N 535.660 0.386 0 10 KCAE CC[C@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866656548 WBOGVLBFSVBNFB-UGKGYDQZSA-N 557.672 0.832 0 10 KCAE Cc1cc(C(=O)N[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(S(N)(=O)=O)c1 1867247224 AJPWCAJXPPDLBK-CQSZACIVSA-N 518.577 0.990 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2C1=O 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O=C1NC[C@H]2O[C@@H](CC(=O)N(CCNC3CCCC3)CC(=O)N3CC[C@@H](n4cc(CC5CCCCC5)nn4)C[C@@H]13)[C@H](O)[C@H]2O 2080410691 DJPUPIALTDJCHF-KKKFEAMSSA-N 615.776 0.303 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H]3CS(=O)(=O)C[C@@H]32)C[C@@H](O)C1 2200939866 FCNPXQPBIZMYSJ-YVSFHVDLSA-N 503.618 0.849 0 10 KCAE CN(C[C@H](O)CN(C)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C 2249450904 IVAKQDBYFQLREF-IRXDYDNUSA-N 503.574 0.855 0 10 KCAE COC[C@](CNC(=O)OC(C)(C)C)(NCC[C@@H]1CN(C(=O)OC(C)(C)C)CCS1(=O)=O)C(=O)O 2377220078 ZWYUTHLSGAFNGI-VFNWGFHPSA-N 509.622 0.995 0 10 KCAE CN(C)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1 12876483 PSYGBESYBUQLRK-UHFFFAOYSA-N 508.666 0.857 0 10 KCAE O=C(CCC(=O)OCCc1ccccc1)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC[C@@H]1CCCO1 14011318 JIDCRLBEEMJWES-OALUTQOASA-N 505.593 0.866 0 10 KCAE CC(=O)N[C@@H]1[C@H](OC(=O)CCNC(=O)c2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 256020384 ATKJSCCGVRCKNO-ABWWWTPGSA-N 522.507 0.006 0 10 KCAE 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CCn1c(=O)c2cc(S(=O)(=O)NCc3nc(N(C)C)nc(N4CCCC4)n3)ccc2n(CC)c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c1ccccc1 2258176804 XYAQQIDHBJIIDS-KURKYZTESA-N 515.585 0.744 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H](N[C@@]2(C(=O)O)COCCN(C(=O)OC(C)(C)C)C2)[C@H](S(C)(=O)=O)C1 2377430958 CEZDVLCGNYKMNU-VTJXTGGHSA-N 507.606 0.699 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)c2ncccc2O)[C@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@H](C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2C[C@H](O)CN2C1=O 256000744 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C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)O[C@]12CC[C@@](C)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2 2069595855 STTGPSCHMJKPMI-URPSLDDWSA-N 624.768 0.595 0 10 KCAE CC(C)(C)OC(=O)N1CC(N2CCN(S(=O)(=O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)CC2)C1 2270534650 HHZZYIKBXBAREX-LJQANCHMSA-N 526.612 0.933 0 10 KCAE CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)CCN2S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2286058351 XJEGQUXILBNBAX-QGZVFWFLSA-N 561.635 0.416 0 10 KCAE O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 2333326734 WVZFLDUSZYAGPC-SUTGFXOHSA-N 544.509 0.129 0 10 KCAE NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](C(=O)O)[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc2)co1 95631324 CKRUWFDORAQSRC-CQJMVLFOSA-N 748.739 0.722 0 10 KCAE in-vitro CC(=O)OC[C@]12[C@@H](O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H](C(=O)O)CC[C@]12O 254287409 CJDFPZGOVNBJAK-MKFDSUCSSA-N 526.579 0.947 0 10 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Cc1ccccc1OC(=O)CNC(=O)[C@@H](CO)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1867697241 OHXWDMKUEQGHGC-LJQANCHMSA-N 539.994 0.482 0 10 KCAE O=C(N[C@H](Cc1ccc(F)cc1)C(=O)N1CCOCC1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868641876 JAZSEAQLQROCAU-FGZHOGPDSA-N 538.619 0.986 0 10 KCAE CC(C)(NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCC2(CC1)OCCO2 1868810123 CGZQGQPEOGXLSC-QFIPXVFZSA-N 534.679 0.870 0 10 KCAE O=C(N=c1nc(N2CCN(CCO)CC2)[nH]n1[C@@H]1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1 1870015676 LWVUCNVKECYXFN-MRXNPFEDSA-N 502.519 0.445 0 10 KCAE CCOC(=O)c1ccccc1NC(=O)COc1cn(CCO)c(CN2CCN(CCO)CC2)cc1=O 1870392694 ZFRSNBCNPHVXFM-UHFFFAOYSA-N 502.568 0.145 0 10 KCAE O=C(COc1cn(CCO)c(CN2CCN(CCO)CC2)cc1=O)Nc1cccc(Br)c1 1870432736 POTHOZYNDDTVFK-UHFFFAOYSA-N 509.401 0.731 0 10 KCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCN2C(=O)CSC2=O)CC1 1870539767 BCKCBJUZHBDEEX-IBGZPJMESA-N 521.640 0.355 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@H]4CC[C@H]5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[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 2085670240 FZEHHXRFTMAICH-QARUSXNJSA-N 756.927 0.413 0 10 KCAE CC(=CC(=O)N[C@@H](CO)C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(S(=O)(=O)N(C)C)c1 2331924584 ARBICRKVEBHVTM-IBGZPJMESA-N 510.594 0.103 0 10 KCAE CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 15954889 VQCDQWOAFYVUMO-HRAATJIYSA-N 510.613 0.244 0 10 KCAE biogenic Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]1F 53230659 ILZCVFJUTWHERD-AYQXTPAHSA-N 543.618 0.002 0 10 KCAE in-vitro CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 253530570 NAIMCEFAGOEXSH-CSFIIYJYSA-N 943.134 0.141 0 10 KCAE endogenous,in-man COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)[C@@H]1CCC(=O)N1)CCCCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O 1616091776 MGIOFWAYYAOHGW-IIAABYCGSA-N 684.795 0.283 0 10 KCAE CCC[C@@H]1NC(=O)c2cc(C)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)C2(CC2)NC1=O 1616094511 WLZCNPUPVVGSGS-NGSUXZSRSA-N 688.786 0.436 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)CCN3Cc4ccccc4C3=O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O 1616094529 XCPXSTZONYEQLX-ZAHQQRRQSA-N 842.995 0.045 0 10 KCAE Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H]2CCCC[C@H]2C(=O)N2C[C@H](NC(=O)c3cccn3C)C[C@@H]2C(=O)O)C1 1616126649 QAWSJRYPXNPQBY-DTUDWBBSSA-N 610.668 0.438 0 10 KCAE CC(C)C[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C(=O)c2cc[nH]c2)C[C@H]2OCC[C@H](NC1=O)[C@@H]2O 1703299551 FJHVCKGKYGUVNQ-HGFLXESSSA-N 675.787 0.836 0 10 KCAE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccn(C)c2=O)C(=O)N2CCN(c3ncccn3)CC2)cc1 1862023119 PHXUEWRQEGXKEW-QFIPXVFZSA-N 504.547 0.791 0 10 KCAE COC(=O)c1ccc(CNC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(OC)c(O)c2)cc1 1865716375 YSNJFYFDKLGOFC-SFHVURJKSA-N 522.514 0.596 0 10 KCAE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(Br)c(O)c(OC)c1 1865730553 RUZYTUZYLHTZHP-ZDUSSCGKSA-N 525.356 0.096 0 10 KCAE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cc(Br)ccc2F)CC1 1865731654 WNVBTJBKYOXTRD-HNNXBMFYSA-N 522.375 0.844 0 10 KCAE CCOc1cccc([C@H]2C(C(=O)N3CCN(c4ccccn4)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c1 1865734745 PRBFWMPUYKDCGW-FQEVSTJZSA-N 518.574 0.921 0 10 KCAE CCOC(=O)[C@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(F)cc2F)C1 1865737131 SMDWMTKMRIGUHC-LRDDRELGSA-N 504.490 0.859 0 10 KCAE CC[C@@](C)(NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866656547 WBOGVLBFSVBNFB-SIKLNZKXSA-N 557.672 0.832 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)S(=O)(=O)c1ccccc1 1867428491 DPSWGPYOBRIHMG-BKMJKUGQSA-N 608.673 0.414 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2=O 1867446034 SNEZZUXKDDXMKX-OAHLLOKOSA-N 524.530 0.405 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCc3cn4c(n3)C[C@H](C)CC4)cc2C1=O 1867519342 NIMHWTXSBHPRBO-IERDGZPVSA-N 511.579 0.548 0 10 KCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1 1869554038 ZZEFWUVKPCAUHN-QHCPKHFHSA-N 557.648 0.221 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCN(C(=O)C4CC4)CC3)cc2C1=O 1869637487 GUMYXWRPJSSCBH-QFIPXVFZSA-N 532.553 0.789 0 10 KCAE NC(=O)C1CCN(Cc2cc(=O)c(OCC(=O)NCc3ccccc3)cn2CCN2CCOCC2)CC1 1870396385 XDGBRZLQCFJOEJ-UHFFFAOYSA-N 511.623 0.573 0 10 KCAE C[C@H](O)Cn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870550900 WILJDKNTWZYZMU-PZJWPPBQSA-N 500.600 0.358 0 10 KCAE O=S1(=O)CC[C@H](N=c2[nH]c(=Nc3ccc(Cl)c(Cl)c3)[nH]c(=N[C@H]3CCS(=O)(=O)C3)[nH]2)C1 1871738349 VTIOGLMORLIJNZ-RYUDHWBXSA-N 507.425 0.386 0 10 KCAE CN1CCN(c2ccc(N3C[C@H](C(=O)N4CCC(C(=O)NCCN5C(=O)CSC5=O)CC4)CC3=O)cc2)CC1 1872937882 RIYDFCKJGQRGSI-HXUWFJFHSA-N 556.689 0.842 0 10 KCAE CCOCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872947337 AKSGPTHRMRHKLW-HXUWFJFHSA-N 508.641 0.506 0 10 KCAE CCN(CC)CCN1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)CC1=O 1873029419 GXKPWQHVTOSWIA-LEWJYISDSA-N 513.639 0.909 0 10 KCAE COc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cc(N5CCOCC5)ncn4)CC3)n2)cc1OC 1891113178 BEARMWMNKWXULT-UHFFFAOYSA-N 521.578 0.903 0 10 KCAE O=C(NCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 1892280012 RLULDSDYLHLQKM-KRWDZBQOSA-N 508.622 0.682 0 10 KCAE CCC[C@@H]1NC(=O)[C@@H](CCCCNC(=O)COc2ccccc2)NC(=O)COCCOCCNC1=O 2085548625 CQWARFUCJHKJPH-LEWJYISDSA-N 506.600 0.285 0 10 KCAE CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(S(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2249460007 PABOEYBMPMIERQ-GVDBMIGSSA-N 501.558 0.656 0 10 KCAE CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)O 205342096 KQRBTIDIHFHVCZ-YFNVTMOMSA-N 582.743 0.118 0 10 KCAE CCOC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O 255987495 MHOVYDVXSWUHAZ-JZYZIQQLSA-N 903.113 0.940 0 10 KCAE COC(=O)/C=C/c1ccc(O[C@@H]2O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC(C)=O)c1 504044659 HTFKRUDHSPWNGX-IKTFPNBWSA-N 552.485 0.870 0 10 KCAE COc1cc2ccc1OCC(=O)NCCCN(Cc1cnc(N3CCOCC3)nc1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2 952865238 VHBITAJKNOJWQW-WDTYJRLJSA-N 754.930 0.948 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)C3Cc4ccccc4C3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O 952865572 RSLYGDJPQRAPSV-HDXYBINASA-N 659.784 0.734 0 10 KCAE C[C@@H]1NC(=O)CC[C@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCCNC1=O 1615079504 MJKJJJZXZAFYCI-PZJWPPBQSA-N 501.628 0.961 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)cc1OC 1615081236 UIBCXJWNFVXTGF-WUYXZDMISA-N 696.802 0.730 0 10 KCAE CC(=O)N1CCCN(C(=O)[C@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)CCOc3ccccc3C(=O)N2)CC1 1615135155 NDAZMAQRUFQUDJ-FGZHOGPDSA-N 529.638 0.638 0 10 KCAE O=C1CCCN1CCC(=O)N1CCCOc2ccccc2CCCCO[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)C1 1615153601 FQYGFLWHOWKUBR-YTFNCPKPSA-N 508.612 0.093 0 10 KCAE CC(C)[C@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCCn2nc(-c3ccccc3)ccc2=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 1615703809 BUGALLMCDMAPTP-DNMLDJFRSA-N 685.782 0.783 0 10 KCAE Cc1ccc2cc1OCCn1cc(nn1)CNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC2=O 1616091621 HASZDYUDQGLSSX-YLORPAJWSA-N 591.669 0.988 0 10 KCAE O=C1CCSc2ccc(S(=O)(=O)N3C[C@@H]4OCc5cn(nn5)CCOc5cccnc5C(=O)N[C@@H]4C3)cc2N1 1616092067 IUMLDUFAPBCYBM-QUCCMNQESA-N 571.641 0.888 0 10 KCAE Cc1nn(CC(=O)N2CCC3(CC2)CNC(=O)[C@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)COc2cccc(c2)C3)c(C)c1Cl 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C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(COC(=O)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H]([C@H](CO)C4=O)[C@@H](OC(C)=O)[C@H]12 257762573 ZFXSJZPTCKIFHG-AFFYJSFZSA-N 716.733 0.841 0 10 KCAE CC(=O)OCC1=C[C@@H](OC(C)=O)[C@@H]2C=CO[C@@H](O[C@H]3O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O)[C@H]12 504237800 RBHKAFGVPGCFTE-RTMVSNAISA-N 556.517 0.053 0 10 KCAE COCCC(=O)N1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2ccc(cc2OC)C(=O)NCCC1 952861772 ASZBBKJPKTYKMU-SFHVURJKSA-N 506.600 0.816 0 10 KCAE COCCN1CC(=O)N[C@@H](C(=O)NCc2cnc(C)cn2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O 952868257 HOWHGXMVNPJIBD-RPWUZVMVSA-N 554.648 0.527 0 10 KCAE CN(C)CCCCNC(=O)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2C(=O)N1 1615075725 FUWVDOGWUKOPOE-XZOQPEGZSA-N 523.634 0.869 0 10 KCAE C[C@H](O)[C@H]1NC(=O)C[C@@H](C(=O)NCCc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615142039 WWPBNJCIVAPUJV-UOQCWDFBSA-N 514.554 0.436 0 10 KCAE 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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@H]2CCCC[C@H]21 2333243187 XIVXFEAPQLOONX-KZRLRGSQSA-N 606.669 0.124 0 10 KCAE O=C(CCO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 77293478 JEOGEDBYVNQFDA-OFOQQJIRSA-N 500.592 0.891 0 10 KCAE in-vitro CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C[n+]3ccccc3)=CS[C@H]12)c1csc(N)n1)C(=O)O 100175726 LRKHKETXQNDOKF-IGUMQJRKSA-O 547.595 0.034 0 10 KCAE O=C(O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 100889861 FRAUJUKWSKMNJY-AAKLWPEZSA-N 518.427 0.076 0 10 KCAE endogenous,in-man CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=C[C@H](O)OC3=O)OC(=O)[C@H]3O[C@]321 169309576 JIAPMSWYQSGTCN-DGTNUDNLSA-N 502.516 0.731 0 10 KCAE CC(C)C[C@@H](N[P@@](=O)(O)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 197960101 ZPHBZEQOLSRPAK-WWQUVSJISA-N 543.510 0.229 0 10 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CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@H]2CC=C3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)CC(=O)[C@@]5(C)[C@H]4CC[C@]32C)C1 2045319014 LNNQJAGXICSDMT-ZFIARRRNSA-N 778.889 0.077 0 10 KCAE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@H]3O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@H]4C=CC4=C6CC(C)(C)C[C@@H](O)[C@]6(C)CC[C@]45C)[C@@]3(C)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 2112807058 FGWXWCXGVBUMEL-JEBXLPAXSA-N 941.118 0.625 0 10 KCAE CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2286031988 XNVWNRGIUATQGD-SFHVURJKSA-N 542.611 0.707 0 10 KCAE CC(C)C[C@H](N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)O)C(=O)O 255998485 RALAXQOLLAQGTI-OFOQQJIRSA-N 637.734 0.850 0 10 KCAE COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257523492 QMXNRLBPHJPLKV-VLEBPUBFSA-N 546.525 0.088 0 10 KCAE COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(C[C@H]5CCCO5)CC4)nn3)CC2)cc1C(N)=O 585474523 LHZVNGFZFYPJHM-LJQANCHMSA-N 545.666 0.396 0 10 KCAE C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@]4(C)[C@H]4C[C@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@@](O)(C(=O)OC)OC[C@]41[C@@H]32 616217800 LUMBIMNTHBHXKC-GTPPZHLBSA-N 662.685 0.255 0 10 KCAE C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCn2ccc(C(F)(F)F)n2)NC(=O)c2ccccc2OCCCNC1=O 643566640 VXUPPRFMDQNELB-KUDFPVQQSA-N 568.553 0.361 0 10 KCAE CC(C)[C@H]1NC(=O)CN(Cc2ccccc2)C(=O)C[C@@H](C(=O)NCCN2CCNC2=O)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643572727 GVHQDNNMTVQAAI-NKQQYQHASA-N 649.749 0.383 0 10 KCAE C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCCN(C)CC2)NC1=O 952856143 NKHWEKFACCAELL-JXHHNEAKSA-N 632.762 0.494 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)c3ccccc3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 952870199 XGBHKIXIWSLUKM-SXBBALEKSA-N 759.905 0.313 0 10 KCAE COC(=O)[C@H](O)O[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 1083805652 HTJCIVRGPSUTHH-RUYJYHSCSA-N 818.826 0.568 0 10 KCAE CC(C)[C@H]1NC(=O)C(C)(C)NC(=O)C[C@H](C(=O)NCCc2ccccn2)NC(=O)c2ccccc2OCCNC1=O 1615078062 BBIZBKLHXPMRMY-ZJSXRUAMSA-N 566.659 0.473 0 10 KCAE CC(C)C[C@@H]1NC(=O)CC[C@H](C(=O)NC(CO)CO)NC(=O)c2ccccc2OC[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O 1615132062 ALBCRMJAPWQFDY-HKQJZWTQSA-N 619.760 0.240 0 10 KCAE COc1cccc(CCCNC(=O)[C@H]2CCC(=O)N[C@@H](CC(N)=O)C(=O)N(C)CCOc3ccccc3C(=O)N2)c1 1615132910 IEVWYGRXQURHCH-PKTZIBPZSA-N 567.643 0.534 0 10 KCAE CC(C)[C@H]1NC(=O)[C@H]2C[C@@H](CN2C(=O)CN2CCOc3ccccc3C2)n2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O 1615702475 ACUNJDKCKBCQBB-NVIJWRNBSA-N 628.734 0.813 0 10 KCAE CCC[C@@H]1NC(=O)C2(CC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC1=O 1616110360 JFXXCDGGTJLFPI-LKBBJFEPSA-N 692.749 0.266 0 10 KCAE CC1(C)CC[C@@]2(C(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)CC[C@@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1 1857513919 NAIMCEFAGOEXSH-KCFHQIOYSA-N 943.134 0.141 0 10 KCAE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(Cl)cc2)cc1 1858972451 AIUMLVWHJKJEQB-BJMVGYQFSA-N 522.967 0.901 0 10 KCAE NC(=O)C[C@H](NC(=O)c1ccc(=O)n(Cc2ccc(F)cc2)c1)C(=O)NC[C@@H]1COc2ccccc2O1 1861252221 KLTZXAOWTOWIRW-UXHICEINSA-N 508.506 0.966 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)cc1O)C(C(=O)NC13C[C@H]4C[C@@H](CC(O)(C4)C1)C3)=C(N)O2 1865729334 ZLEQESVJEDQFNM-FZYJCENKSA-N 510.547 0.390 0 10 KCAE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Br)ccc1F 1865732379 LAEGXSTWVXZCJL-CQSZACIVSA-N 525.331 0.702 0 10 KCAE CCOC(=O)[C@@H](CC(N)=O)NC(=O)c1cc(=O)c2c(OCC)c(N3CCOCC3)cc(OCC)c2[nH]1 1866530832 NGNHIGBRSBRDCC-OAHLLOKOSA-N 504.540 0.699 0 10 KCAE 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KCAE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCC[C@H]1C(=O)N=c1cc(C)o[nH]1 1869636358 GPWVNPVZRODQIT-ROUUACIJSA-N 525.518 0.614 0 10 KCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)OCCOc3ccccc3)cn2CCOCCO)CC1 1870328141 ZKPFNUQSOMKELQ-UHFFFAOYSA-N 503.596 0.996 0 10 KCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3cn(Cc4ccccc4C)c(CN4CC(O)C4)cc3=O)nc2n1 1870429895 UEILZZOQYTYQIU-UHFFFAOYSA-N 503.563 0.875 0 10 KCAE NC(=O)C1CCN(Cc2cc(=O)c(OCC(=O)N3CCCCCC3)cn2CCN2CCOCC2)CC1 1870497589 OQHFNSBUAOTFKM-UHFFFAOYSA-N 503.644 0.659 0 10 KCAE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2ccccn2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870502681 RFYDLYARDXVRPW-UHFFFAOYSA-N 515.592 0.575 0 10 KCAE COc1ccc(OCCn2cc(OCC(=O)NC[C@@H]3CCCO3)c(=O)cc2CN(CCO)CCO)cc1 1870540116 NEOYDNDFQJLJMH-QHCPKHFHSA-N 519.595 0.397 0 10 KCAE C[C@@H]1CN(Cc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCN2C(=O)CSC2=O)C[C@@H](C)O1 1870540406 XZIKECWILHVHFE-LMMKCTJWSA-N 522.624 0.827 0 10 KCAE CCOC(=O)C[C@@H]1C(=O)N[C@H](C)CN1C(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)NCCN(CC)CC)cc2)C1 1873000613 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C[C@@H]1[C@H]2C3=CC[C@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]1C 2069569200 CUDUIWIKODVGCF-VTDNMLSCSA-N 913.108 0.636 0 10 KCAE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C[C@H](O)C1 2249448100 KBCYNOHQQOPNEO-SJORKVTESA-N 501.558 0.609 0 10 KCAE O=C(O)C=CC(=O)NCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1 2325751511 BEBCMKFKYPXJMH-UHFFFAOYSA-N 504.477 0.268 0 10 KCAE COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3)[C@H]2CO)cc(OC)c1O 2333125708 OSPNTYPNEPEMIS-DBPOKDKSSA-N 582.599 0.144 0 10 KCAE CC(C)(C)OC(=O)N1CC2(C1)C[C@](NC[C@H]1[C@@H](O)[C@@H](O)CN1C(=O)OC(C)(C)C)(C(=O)O)CS2 2377427486 QZZNPRJTFVEQKE-OXPGNKJZSA-N 503.618 0.867 0 10 KCAE C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 100045723 OGMHCXCIZDQLCI-GJOZUPAOSA-N 538.605 0.470 0 10 KCAE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)[C@@H](OC(=O)[C@@](C)(O)[C@@H](C)O)CC[C@@]3(C)[C@@H]5[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]4[C@@]21O 255198676 BFLXOMFFVWQPAZ-WLZWUCNJSA-N 809.947 0.578 0 10 KCAE in-vitro CC1(C)O[C@@H]2CC(=O)OC[C@]23[C@@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)OC(=O)[C@@H]3O[C@@]321 257535636 RTPPVNISJHFPFX-AMMREMOCSA-N 502.516 0.973 0 10 KCAE endogenous,in-man CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)CC[C@@]5(C)[C@@H]4CC[C@@]23C)O1 257628123 XRMDRTYGKMMFTR-MWGGTBFSSA-N 786.997 0.972 0 10 KCAE O=C1N[C@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)CC(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc21 643566539 UCWPZPSROHWZFR-DQEYMECFSA-N 563.655 0.823 0 10 KCAE CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O 669371039 RFOYIWXTRNWQFU-VLDBVROHSA-N 542.637 0.580 0 10 KCAE CC(C)n1ccc(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C2)n1 952864299 ZSLQKXFPWFZELZ-YXQCUUTOSA-N 682.782 0.934 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(Cl)cn3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O 952864766 PZRKDFPIJXYBJT-MSSJCPDESA-N 795.338 0.362 0 10 KCAE CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC1=O 1082195118 ZVNCZPCNBICPBO-CXEOVIAISA-N 981.173 0.107 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccc(CN3CCCC3=O)cc2)CCC(=O)N[C@H](CO)C1=O 1615137257 GMEYCRHCELZWSG-BJKOFHAPSA-N 579.654 0.332 0 10 KCAE CCC[C@@H]1NC(=O)Cc2ccc(cc2)OCCn2cc(nn2)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O 1616091846 AMHTUMWHYYUEND-TZYHBYERSA-N 541.653 0.850 0 10 KCAE COc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCN(C)CC3)cc2)c1 1858971867 LCEPAEIDQZMQMN-UHFFFAOYSA-N 505.597 0.583 0 10 KCAE CC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(Cl)c(Cl)c2)CC1 1865725382 IBWFEKFFCFWDEF-HNNXBMFYSA-N 508.362 0.776 0 10 KCAE CCOc1ccc([C@H]2C(C(=O)N3CCC(C(N)=O)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OCC 1865730607 CXXDTJAUVHSRIL-SFHVURJKSA-N 527.578 0.300 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCc3cccc(N4CCCC4=O)c3)cc2C1=O 1867487240 GRQMNHOXLSIUJU-VLIAUNLRSA-N 522.514 0.290 0 10 KCAE CCN(CCNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)S(=O)(=O)c1ccc(Cl)s1 1867498162 ROFUDXYYNDXRMU-MLGOLLRUSA-N 601.059 0.388 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@H](c3cccs3)S(=O)(=O)c3ccc(F)cc3)cc2C1=O 1867653999 NNFNGUXCDQIWPO-TZIWHRDSSA-N 603.606 0.990 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)S(=O)(=O)c1cccs1 1867926918 YAQZKUHZTGSNDE-JXFKEZNVSA-N 590.636 0.026 0 10 KCAE COc1ccc(NC(=O)COc2cn(C[C@H](C)O)c(CN3CCN(C(C)=O)CC3)cc2=O)c(OC)c1 1870391997 ZGSLKCUKVWJZKQ-KRWDZBQOSA-N 502.568 0.928 0 10 KCAE CCCCN(CCO)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCOC 1870428948 RXOXVUPIODZYQJ-UHFFFAOYSA-N 515.615 0.973 0 10 KCAE CCCN(CCC)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCOCCO 1870429901 ULMLSZODLRAHAA-UHFFFAOYSA-N 515.615 0.973 0 10 KCAE CCc1ccc(OC(=O)COc2cn(CCN3CCOCC3)c(CN(CCO)CCO)cc2=O)cc1 1870473013 MQLCQQSAKWSOHI-UHFFFAOYSA-N 503.596 0.514 0 10 KCAE COc1ccc(OC)c(NC(=O)COc2cn(CCN(C)C)c(CN3CCN(CCO)CC3)cc2=O)c1 1870737963 OWEYWXFQKPNBIJ-UHFFFAOYSA-N 517.627 0.555 0 10 KCAE CCCCN(C)C(=O)COc1cn(CCNC(C)=O)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870950633 LDLZGJVAGHGSLT-UHFFFAOYSA-N 507.613 0.881 0 10 KCAE c1ncc(CCN=c2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c(=NCCc3cnc[nH]3)[nH]2)[nH]1 1871469108 QWXICULNGJAEGA-UHFFFAOYSA-N 517.598 0.522 0 10 KCAE CN1CCN(c2ccc(Nc3nc(=NCc4ccccn4)nc(N4CCN(CCO)CC4)[nH]3)cc2)CC1 1871658037 VHWQQBNRVVODRA-UHFFFAOYSA-N 504.643 0.910 0 10 KCAE Cn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(N3CCC4(CC3)OCCO4)ncnc21 1873568083 MGLHSDAXHJWFJI-UHFFFAOYSA-N 500.581 0.932 0 10 KCAE COc1cccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5CC(=O)N(C6CCOCC6)C5)CC4)ncnc32)c1 1891126300 YOBQJLSTCAKNAR-QGZVFWFLSA-N 506.567 0.895 0 10 KCAE Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 1891899265 ORZNKBBIRGUUAO-IBGZPJMESA-N 518.575 0.904 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@]1(O)[C@H]2C 2037607012 NABPSKKFOWENEB-HSNARFHTSA-N 885.054 0.357 0 10 KCAE CC(C)(C)CC(=O)NCCN1CC(=O)N2CC[C@@H](NC(=O)c3ccc(F)cc3)C[C@H]2C(=O)NCCOCCOCC1=O 2080494300 CBAVNBPCXGZSKK-PKTZIBPZSA-N 591.681 0.459 0 10 KCAE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)(C(N)=O)CC1 2270532507 VCNVDQVPLGLIBH-MRXNPFEDSA-N 528.584 0.540 0 10 KCAE NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2O)[C@H]2C(=O)NC(=O)[C@@H]2S3)cc1 101190835 YFZLLBAIYGQBHR-GVDBMIGSSA-N 546.608 0.780 0 10 KCAE N=c1nc(O)n([C@@H]2C[C@H](O)[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)cc1C/C=C/NC(=O)CCCCCNC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 669370893 VIIWUAOQOZDHQG-QVCAYBAKSA-N 946.804 0.531 0 10 KCAE CCCNC(=O)CC(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O 888085057 NKBAECQIPKBNRX-MKXCTONWSA-N 582.444 0.221 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952862235 HNOXJNSUHNNBFG-VZPUWSDOSA-N 522.610 0.542 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)C[C@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OCCN(C)C1=O 1615077126 FPZYZIZDYVZPOC-NRYAXDJKSA-N 529.638 0.686 0 10 KCAE O=C1C[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)NC(=O)c2ccccc2OCCNC(=O)[C@@H](CO)N1 1615077909 MRSVKKNBRCYOAN-FGZHOGPDSA-N 556.591 0.165 0 10 KCAE CCN1CC(=O)NCCOc2ccccc2C(=O)N[C@@H](C(=O)NCCc2c(C)nn(C)c2C)CCC1=O 1615136725 NDXSOCXFTOJWEV-OAQYLSRUSA-N 512.611 0.632 0 10 KCAE COCCN1CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)C[C@H]2c2cccc(c2)OCC(=O)N[C@H](CC(C)C)C1=O 1615702431 CXAMEPFHWCWWAU-OXMBMXHISA-N 704.825 0.502 0 10 KCAE CN1CC(=O)N[C@@H]2CN(C(=O)COCC(N)=O)CC[C@H]2OCc2cccc(c2)Oc2cccc(c2)CCC1=O 1615706439 MZBIJGJMRSPDQU-DNQXCXABSA-N 538.601 0.988 0 10 KCAE Cc1ccc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H](C)C(=O)N[C@@H]4CCC[C@@H]4C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)cc1NC(=O)C1CCC1 1616107937 SAWIFPWKQOGZGB-VPLLHIFMSA-N 757.889 0.829 0 10 KCAE CCCCOCC(=O)N1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1616110518 GCTBFEGEUWFKJN-PKTZIBPZSA-N 539.637 0.272 0 10 KCAE C[C@@H](C(=O)NCCc1ccc(S(=O)(=O)NC(=O)N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1858984199 LNLKFGZHEJQBRP-KRWDZBQOSA-N 527.603 0.676 0 10 KCAE COc1ccc([C@@H]2C(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865732147 GOTBMVDDVCZKEQ-QGZVFWFLSA-N 527.578 0.867 0 10 KCAE CCCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865734217 ILNZVTKVSUUWPK-GOSISDBHSA-N 527.578 0.868 0 10 KCAE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCCC[C@@H]1CCS(=O)(=O)C1 1867651704 QFUJAJQOBRWADX-RDTXWAMCSA-N 539.632 0.550 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)cc2C1=O 1867654065 OPKYZJIJCRUOIV-QFIPXVFZSA-N 587.520 0.613 0 10 KCAE O=C(N[C@H](CO)C(=O)NCCn1c(O)nc2ccccc21)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1867696621 KLODMHIAGIMBLA-LJQANCHMSA-N 552.009 0.323 0 10 KCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](C)C(=O)N3CCC(CN4CCOCC4)CC3)cc2C1=O 1869528971 CQFGCJQUERXXKC-CVEARBPZSA-N 500.552 0.445 0 10 KCAE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCC[C@H]1C(=O)N=c1cc(C)o[nH]1 1869534477 DOEPJKKOPKVWBS-CCKFTAQKSA-N 571.612 0.955 0 10 KCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 1869624720 WDKFYIZUZXSYBY-HNNXBMFYSA-N 531.525 0.951 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)NCC(=O)N3CC(=O)N4CCc5c(F)cccc5[C@@H]4C3)cc2C1=O 1869624940 YPFOXCWYLYSKIU-IBGZPJMESA-N 508.462 0.204 0 10 KCAE COc1ccccc1N1CCN(c2nc(NC(=O)CCNC(C)=O)n([C@H]3CCS(=O)(=O)C3)n2)CC1 1870068322 UUSSBGRSYCYJIF-KRWDZBQOSA-N 505.601 0.438 0 10 KCAE COc1ccc(CCn2cc(OCC(=O)NCCCO)c(=O)cc2CN2CCN(CCO)CC2)cc1 1870357541 KRYZOFGZHDTSLA-UHFFFAOYSA-N 502.612 0.087 0 10 KCAE CN(C)[C@@H](Cn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCC(O)CC1)c1ccc(O)cc1 1870358645 GEADJRRLEXZCCF-QHCPKHFHSA-N 502.612 0.691 0 10 KCAE O=c1cc(CN(CCO)CCO)n(CCCN2CCOCC2)cc1OCc1nc(O)c2ccccc2n1 1870374552 QVGCEUWJQQNAKY-UHFFFAOYSA-N 513.595 0.585 0 10 KCAE CCN1CCN(Cc2cc(=O)c(OCC(=O)N=c3nc4nc(C)cc(C)n4[nH]3)cn2C[C@@H]2CCCO2)CC1 1870429149 WJSULIRNHVLSBE-NRFANRHFSA-N 524.626 0.659 0 10 KCAE CCNC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN(CCOC)CCOC)cc1=O 1870534223 SQAJZTBYMKSQKG-UHFFFAOYSA-N 524.640 0.348 0 10 KCAE O=C(COc1cn(CCc2cnc[nH]2)c(CN2CCC3(CC2)OCCO3)cc1=O)NC[C@H]1CCCO1 1870541370 CQOXMEBUZXQUIB-OAQYLSRUSA-N 501.584 0.827 0 10 KCAE CNC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC3(CC2)OCCO3)cc1=O 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CCn1nnc2c(N3CCN(C(=O)CNS(=O)(=O)c4ccc(Br)cc4)CC3)ncnc21 1891694751 MZSWUQODFYGBNZ-UHFFFAOYSA-N 509.390 0.631 0 10 KCAE NC(=O)C[C@H](NC(=O)C=Cc1ccc(Br)cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 2330517514 HSKVTNYZTXSQAL-KRWDZBQOSA-N 509.382 0.786 0 10 KCAE COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(S(C)(=O)=O)CCN1S(=O)(=O)c1ccccc1 211894071 HIDPZYKYYKERHZ-RTWAWAEBSA-N 539.632 0.230 0 10 KCAE COc1ccc2c(c1)c(CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c(C)n2C(=O)c1ccc(Cl)cc1 255985102 LGAJOMLFGCSBFF-OXGLLWLOSA-N 518.950 0.759 0 10 KCAE Cn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CCC(N4CCCCC4)CC3)CCNC(=O)CC2)c1 257178983 HQJNBXWJXCROMI-QFIPXVFZSA-N 551.758 0.784 0 10 KCAE C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[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 257402347 DAIAMOGGSOXZSO-AVQNOKOWSA-N 885.054 0.214 0 10 KCAE endogenous,in-man CC(C)[C@H]1NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(=O)NCCCN2CCCC2=O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615143528 VEONTLVOWBIIOR-MRCUYLHHSA-N 626.755 0.771 0 10 KCAE CO[C@@H]1CCCN(C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)CC(C)C)[C@@H]1CCC(=O)N[C@@H](CCCCN)C(=O)O 1615525935 LEYRTEHPNLIGEP-XDWAVFMPSA-N 557.689 0.194 0 10 KCAE COc1cc(/C=C/C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCN2CCOCC2)cc(Br)c1OC 1861579717 LSCNSNNPHXJWGD-YPZLONQISA-N 512.401 0.890 0 10 KCAE CC(=O)Oc1ccc(C[C@H](NC(=O)CCCNS(C)(=O)=O)C(=O)N2CCC3(CC2)OCCO3)cc1 1861880698 OBXVJDXAWZXRGV-FQEVSTJZSA-N 511.597 0.334 0 10 KCAE COc1ccc(OC)c(C2=C(NCc3ccc(S(N)(=O)=O)cc3)C(=O)N(CCNC(C)=O)C2=O)c1 1863712723 IEEJRKWXPKVREV-UHFFFAOYSA-N 502.549 0.357 0 10 KCAE CCOC(=O)N1CCC(NC(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(OC)c2)CC1 1865713764 HVFCAAFMYITPGF-KRWDZBQOSA-N 529.550 0.230 0 10 KCAE CCOc1ccc([C@H]2C(C(=O)N3CCN(c4ccccn4)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1 1865733438 CZMRCQWAGSEOKU-FQEVSTJZSA-N 518.574 0.921 0 10 KCAE Cc1ccc(C(=O)N[C@H](CO)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1S(=O)(=O)N(C)C 1866638889 NNJAOKPFAYBWOQ-OAQYLSRUSA-N 503.625 0.727 0 10 KCAE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](CO)NC(=O)[C@@H](c3cccnc3)N(C)C)cc2)n1 1867281390 ZRZDQXWSXQTXBF-VQTJNVASSA-N 513.580 0.699 0 10 KCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCCS(=O)(=O)c1ccccc1 1867648288 BYWPJSOUVXTFOB-SFHVURJKSA-N 501.517 0.466 0 10 KCAE COc1ccc(/C=C/C(=O)Nc2nc(N3CCN(CCO)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1OC 1870016299 XQCZNPOEXIGHNL-MJICGBHWSA-N 520.612 0.421 0 10 KCAE O=C(COc1cn(CCOCCO)c(CN2CCC(CO)CC2)cc1=O)Nc1ccc2c(c1)OCO2 1870433153 IWTAMOPFKBCUKZ-UHFFFAOYSA-N 503.552 0.808 0 10 KCAE NS(=O)(=O)c1ccc(Cn2cc(OCC(=O)Nc3ccc(F)cc3)c(=O)cc2CN2CC(O)C2)cc1 1870736329 WEADSUPYEMGOKK-UHFFFAOYSA-N 516.551 0.877 0 10 KCAE COc1ccc(CN=c2nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]c(N(CCO)CCO)n2)cc1OC 1871508199 QONYBGALULBIPI-UHFFFAOYSA-N 519.584 0.105 0 10 KCAE COc1ccc(CCN=c2nc(N(CCO)CCO)[nH]c(=Nc3cccc(NC(C)=O)c3)[nH]2)cc1OC 1871530606 MHPVILCLYGFGFM-UHFFFAOYSA-N 511.583 0.880 0 10 KCAE CCN(CCc1ccncc1)c1nc(=NCCOCCO)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632100 CXRFYWWNNXILHI-UHFFFAOYSA-N 506.567 0.570 0 10 KCAE COC(=O)c1sc(NC(=O)COc2nonc2C(=O)NCCN2CCOCC2)c(C(=O)OC)c1C 1872707450 SBKINBMESQVTQR-UHFFFAOYSA-N 511.513 0.092 0 10 KCAE COc1ccc(N2C[C@H](C(=O)N3CCN(C(=O)[C@@H]4CC(=O)N(CCCN5CCCC5=O)C4)CC3)CC2=O)cc1 1872995381 UQFSUZRCBJQMQU-NHCUHLMSSA-N 539.633 0.580 0 10 KCAE COc1ccccc1N1C[C@@H](C(=O)NCCNC(=O)CN2C(=O)c3ccc(C(=O)O)cc3C2=O)CC1=O 1873774378 UNCZRWDEDHPXFP-HNNXBMFYSA-N 508.487 0.275 0 10 KCAE C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)C(C(=O)O)=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]21 2080456137 XFCCRRLCYIVVJM-XRQRDCTBSA-N 522.547 0.906 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C)NC(=O)OCc1ccccc1 2270507118 WOSGUNCTGXGWDC-RBUKOAKNSA-N 528.628 0.925 0 10 KCAE COC(=O)c1ccc(C=CC(=O)Nc2nc(N3CCN(CCO)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 2331755416 VIYYAWAZZIHAAH-LJQANCHMSA-N 518.596 0.191 0 10 KCAE CN(CCCCN(C)CCCN[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)CCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 2333134616 MODMQMYTNMWWCS-QBHVODJISA-N 945.868 0.234 0 10 KCAE O=C(O)CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)CCOCCOCCOCCOCCC(=O)O 2333257934 JCZOMFDURQUNGJ-DJMUHQKKSA-N 959.163 0.279 0 10 KCAE CNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1 35427791 MSHWVPNKLLZEKE-SFHVURJKSA-N 510.547 0.884 0 10 KCAE NC(=O)N1C(=O)[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)n(CC(=O)N4CCOCC4)c3S[C@H]2C1=O 111884095 BFHHYQYUFPXKLK-RBSFLKMASA-N 504.546 0.144 0 10 KCAE CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)C(=O)CF 164799508 OQWPUPYHBJZJGR-LWQANXONSA-N 644.653 0.942 0 10 KCAE CCS[C@]1(C(=O)OC)C[C@H](OC(C)=O)[C@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1 196457554 YRNKAMQNPZMGQO-GGBLUBDUSA-N 535.568 0.261 0 10 KCAE O=C(O[C@@H]1[C@@H](Oc2ccccc2COC(=O)[C@]2(O)C=CCCC2=O)O[C@@H](CO)[C@H](O)[C@H]1O)c1ccccc1 254156575 RCKCYCDBDYUIGM-YUGSOVCUSA-N 528.510 0.423 0 10 KCAE CC(=O)N[C@@H]1[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H](COC(C)=O)[C@@H](O[C@H]2O[C@@H](COC(C)=O)C[C@@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H]1OC(C)=O 255974125 GJGDIRLUTJXWBX-OZXIZMDYSA-N 734.708 0.704 0 10 KCAE COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@@H]2CC[C@](C)([C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c3ccoc3)[C@@]3(O[C@@H]3C(=O)O)[C@@]2(C)C(=O)C[C@H]1C(C)(C)O 257559539 UWQVYSUHQUNHFN-LJHKWMAGSA-N 726.769 0.643 0 10 KCAE endogenous,in-man CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@H](CC(=O)O)C(=O)O)CC1 504304448 LZBHIOXIMJAJHS-QKYXUNIQSA-N 511.597 0.971 0 10 KCAE biogenic C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[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 642814893 LRRDDWMXYOSKIC-CJQYGPIBSA-N 855.028 0.853 0 10 KCAE CC(C)C[C@H]1NC(=O)[C@@H](C)NC(=O)CCNC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC1=O 952967957 AAWRHAMINKHIHD-DNVCBOLYSA-N 534.017 0.796 0 10 KCAE CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C 1548338170 ZIJASXNGWCLAID-FYQPLNBISA-N 582.747 0.306 0 10 KCAE CC(C)[C@@H]1NC(=O)C[C@@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OC[C@@H](C)NC(=O)[C@H](C(C)C)NC1=O 1615141948 JTXOQIKPSGFVFO-BDBQITIBSA-N 574.723 0.422 0 10 KCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(-c3cnn(C)c3)cc2O[C@H]2CN(CC3=CCCOC3)C[C@@H]21 1616062663 BPVNGLYVYWOXCV-GIWBLDEGSA-N 503.625 0.450 0 10 KCAE Cc1ccc2c(c1)N(CC(=O)N1C[C@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@@H]3C1)C(=O)CO2 1616094508 PDKPVGWXEYGTRM-XMSQKQJNSA-N 533.545 0.326 0 10 KCAE CCC[C@@H]1NC(=O)C2(CC2)NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O 1616110369 JFXXCDGGTJLFPI-RSGKYCQNSA-N 692.749 0.266 0 10 KCAE CC(C)C[C@H](NC(=O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1)C(N)=O 1616172313 BIKFKYMMPZYPRL-KPARLWCHSA-N 506.478 0.338 0 10 KCAE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Br)ccc1O 1865718069 GVENTHPVQXXPOA-CQSZACIVSA-N 508.373 0.315 0 10 KCAE CCOC(=O)[C@@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(OCC)c2)C1 1865736515 MMXKVEVPVYJHCZ-QAPCUYQASA-N 528.562 0.685 0 10 KCAE COc1ccc(CNC(=O)COc2cn(CCc3cnc[nH]3)c(CN3CCN(CCO)CC3)cc2=O)cc1 1870648637 FXSVYIRRZSBTKP-UHFFFAOYSA-N 524.622 0.628 0 10 KCAE CCCNC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(CO)CC2)cc1=O 1870681392 FJMUXNNLOCPKPD-UHFFFAOYSA-N 520.652 0.848 0 10 KCAE COc1ccccc1NC(=O)COc1cn(CCOCCO)c(CN2CCN(C(C)=O)CC2)cc1=O 1870746524 OTDJRCXRIGXFTP-UHFFFAOYSA-N 502.568 0.547 0 10 KCAE Fc1ccc(N2CCN(c3nc(=NCCCN4CCOCC4)[nH]c(=NCCCN4CCOCC4)[nH]3)CC2)cc1 1871468724 IZIBRGVWUSOSMR-UHFFFAOYSA-N 543.692 0.450 0 10 KCAE CC(C)OCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872927925 GMKPRBOGOTZEFY-OAQYLSRUSA-N 522.668 0.895 0 10 KCAE O=C1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)CC2)CN1CCCN1CCOCC1 1872990756 DSYKSFXCYNNZOX-LEWJYISDSA-N 546.068 0.935 0 10 KCAE COc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)N(CCCN4CCOCC4)C3)CC2)c(OC)c1OC 1873013001 AENNEPUVILMMMV-OAQYLSRUSA-N 504.628 0.927 0 10 KCAE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1890519993 SJFJGHNROQNLEK-FQEVSTJZSA-N 517.656 0.768 0 10 KCAE O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccnc(N2CCCCC2)n1 1891618298 HFPZGRWXBWDVEX-UHFFFAOYSA-N 502.597 0.534 0 10 KCAE CCOc1ccc(-n2nnnc2CN2CCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 1892219036 KOGAXABUTCZUJI-UHFFFAOYSA-N 598.686 0.156 0 10 KCAE C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5[C@H](C)[C@H](C)CC[C@]5(C(=O)O[C@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]34C(=O)O)C2(C)C)[C@@H](O)[C@@H](O)[C@@H]1O 2040347671 IMXVXFLNNGIIDL-GTOOPXFDSA-N 957.117 0.089 0 10 KCAE CN1CC[C@H]2CC(=O)NCC[C@H](O)C[C@H](O)CC(=O)N[C@H]3C[C@H](C(=O)NCC[C@H]2C1)N(Cc1ccccc1)C3 2080474927 OFXTYMUCUZWDKN-CVIYXSBDSA-N 543.709 0.232 0 10 KCAE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2218608237 GPLPOEGRPOWWDU-VLMPBXDWSA-N 515.560 0.271 0 10 KCAE Cc1sc2ncn(CC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 3650491 ZNSNHLFEVHQHIE-UHFFFAOYSA-N 518.621 0.531 0 10 KCAE CSCC(=O)N1C[C@@H](NC(=O)Nc2cccc(SC)c2)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O 4200847 IRCHSPWCDMZXJL-XIRDDKMYSA-N 545.709 0.267 0 10 KCAE CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCN2CCOCC2)NC(=O)c2ccccc2OC[C@H](C)NC1=O 643573039 OBNSLJSZAVTFSD-QBUINJGOSA-N 666.776 0.095 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N[C@@H](CC(N)=O)C1=O 1615080067 VDWRVKWVYCGFPV-UXHICEINSA-N 560.007 0.235 0 10 KCAE CC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC1=O 1616092969 JPEIWRXXQFYBHJ-XWFZLUIHSA-N 543.625 0.540 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(Cc2cccc(O)c2)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O 1616094517 WUJCWFXYSZCLSS-UPFGHYAGSA-N 553.660 0.058 0 10 KCAE Cc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)NCC(=O)NCC(=O)O)cc2)c1C 1858971973 OWQOZFPLUSZXMA-UHFFFAOYSA-N 520.564 0.230 0 10 KCAE CCN1CCN(C(=O)NS(=O)(=O)c2ccc(CCNC(=O)CN3C(=O)c4ccccc4C3=O)cc2)CC1 1858983309 NYSVKJSCFSSRFF-UHFFFAOYSA-N 527.603 0.677 0 10 KCAE COc1ccc(CCN2C[C@H](C(=O)N3CCC[C@H]3C(=O)N3CCC(C(N)=O)CC3)CC2=O)cc1OC 1862162784 TVDFQLXMDLZNGQ-UXHICEINSA-N 500.596 0.810 0 10 KCAE C[C@H](NC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)C(=O)O)C2=O)c1nnc(-c2ccccc2)o1 1867498829 WDRQXVNMQWCGQU-LXIYXOSZSA-N 521.486 0.774 0 10 KCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)C2=O)C(=O)NC[C@@H](O)CN(C)S(=O)(=O)c1cccs1 1867631770 VTYXKJIHTFPQRM-WGGBDISSSA-N 642.712 0.956 0 10 KCAE CCc1cccc(C)c1N1C[C@@H](C(=O)Nc2nc(N(C)CCO)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 1870031625 PAAYKPMOADXMBK-ZWKOTPCHSA-N 504.613 0.929 0 10 KCAE O=C(COc1cn(CCCN2CCOCC2)c(CN2CCN(CCO)CC2)cc1=O)Nc1ccccc1 1870759484 KKXYAZNNTCEQBT-UHFFFAOYSA-N 513.639 0.698 0 10 KCAE COCCN(CCOC)c1nc(=NCCc2cnc[nH]2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871566294 PKJHZHVUCBKBCE-UHFFFAOYSA-N 502.576 0.962 0 10 KCAE CN1C(=O)c2ccc(NC(=O)C3CCN(C(=O)[C@@H]4CC(=O)N(c5ccc(S(N)(=O)=O)cc5)C4)CC3)cc2C1=O 1872902688 GDTKBZPDXLVKQO-MRXNPFEDSA-N 553.597 0.790 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)N(C)C[C@@H](O)CN(C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2258137886 CBVKEANAAGUPHK-ROUUACIJSA-N 517.601 0.944 0 10 KCAE CC(C)(C)OC(=O)NCCc1nc(NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)n[nH]1 2258164353 QHDXFOHHJLFRSH-AWEZNQCLSA-N 512.545 0.993 0 10 KCAE O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1 67912979 TUTZDZAXMZIKAN-BKSKZGTRSA-N 500.412 0.576 0 10 KCAE Cn1c(=O)c2c(nc(N3CCN(C(=S)Nc4ccc(S(N)(=O)=O)cc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O 104019161 YGLWGHJCSWUTTP-UHFFFAOYSA-N 586.675 0.788 0 10 KCAE 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511.988 0.692 0 10 KCAE CC(C)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@@H]3CN(Cc4ccccc4)C(=O)O3)cc2C1=O 1867438026 QWASYGPJJZNATA-WIYYLYMNSA-N 508.531 0.919 0 10 KCAE CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)N1CCC[C@H](CO)C1 1868596941 VVZWFQDLMCNBCE-RXVVDRJESA-N 512.698 0.705 0 10 KCAE O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC(O)CC1)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868643459 RVEYEEIPVJCEJT-PKTZIBPZSA-N 534.656 0.972 0 10 KCAE CC(=O)N(CCN)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868811806 SLXHFABZWREEAE-UIOOFZCWSA-N 573.691 0.810 0 10 KCAE C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N3CCN(C(=O)C4CC4)CC3)cc2C1=O 1869536831 VUAUWVQPAQWLSJ-QMHKHESXSA-N 562.579 0.883 0 10 KCAE O=C(NCC(=O)N1CCN(C(=O)C2CC2)CC1)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O 1869617724 SQBADFZWDAWLAY-JOCHJYFZSA-N 532.553 0.789 0 10 KCAE CCc1cccc(C)c1N1C[C@H](C(=O)Nc2nc(N(C)CCO)nn2[C@@H]2CCS(=O)(=O)C2)CC1=O 1870031623 PAAYKPMOADXMBK-QZTJIDSGSA-N 504.613 0.929 0 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endogenous,in-man C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O[C@@H]6O[C@H](C)[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 257701380 YQEMAEKYNNOCBY-MZUPCSDVSA-N 885.054 0.214 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)CCc3ccc4c(c3)OCO4)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O 952864527 IUNZPKDLPKHRRW-RNCAPKPVSA-N 691.782 0.681 0 10 KCAE CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN2CCCN(C(C)=O)CC2)CCCCOC[C@@H](O)[C@@H]1O 1615116441 BPNHBTAFGUNGMR-FCRYVSRXSA-N 542.718 0.180 0 10 KCAE Cc1cc(C(=O)N2C[C@@H]3[C@H](CC(=O)NCCN(C)C(=O)c4cccn(c4=O)Cc4cn3nn4)C2)cc(C)n1 1615692715 HEQOZJVTUODBLB-DENIHFKCSA-N 518.578 0.405 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C2(CC2)NC(=O)c2ccc(Cl)cc2OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O 1616067988 FHXIDNAHPRSWHX-WYRQLCSISA-N 624.098 0.886 0 10 KCAE COc1cc2c(c(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 1848435778 RHWCXXQVDGJRLH-MJYHFSLFSA-N 561.540 0.134 0 10 KCAE COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 1848437628 RFPMWMJFVJXYES-YGBCKFAYSA-N 584.521 0.140 0 10 KCAE CCOc1cc([C@@H]2C(C(=O)NCCCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(Br)c1O 1865720210 NWSWKMFRQUTNAZ-CYBMUJFWSA-N 525.356 0.144 0 10 KCAE CCOc1ccc([C@@H]2C(C(=O)N3CCC(N(C)C)CC3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865739560 QIENHPDQOMAHTH-LJQANCHMSA-N 513.595 0.739 0 10 KCAE CC(C)CN1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCc3nc4ccccc4c(=O)n3C)cc2C1=O 1867423685 LKZAFQPTLDXMBV-HXUWFJFHSA-N 505.531 0.593 0 10 KCAE CC[C@H](NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1)C(=O)N1CCCC[C@H]1CCO 1868640944 ASUZDYDSPGKBAH-IHPCNDPISA-N 500.639 0.919 0 10 KCAE C[C@]12C[C@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 2037924023 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KCAE COCCNC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CCN(C)CC2)cc1=O 1870521411 LBRAASLQJGNHPA-UHFFFAOYSA-N 502.612 0.997 0 10 KCAE CCOC(=O)COc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(C(N)=O)CC2)cc1=O 1870696889 NDILFAMWTMNPBP-UHFFFAOYSA-N 520.608 0.378 0 10 KCAE CCOc1ccc(NC(=O)COc2cn(CCOCCO)c(CN3CCC(C(N)=O)CC3)cc2=O)cc1 1870699149 LKXDEULCSXKCQN-UHFFFAOYSA-N 516.595 0.971 0 10 KCAE C[C@H]1CN(c2nc(=NCCCN3CCCC3=O)nc(Nc3ccc(S(N)(=O)=O)cc3)[nH]2)C[C@@H](C)O1 1871505880 CTJNNJKBHRSMDL-IYBDPMFKSA-N 504.617 0.723 0 10 KCAE CCOc1ccc(N=c2[nH]c(N(C)CCO)nc(=NCc3ccc(S(N)(=O)=O)cc3)[nH]2)cc1OCC 1871597260 RYTIXMNYGFYCIK-UHFFFAOYSA-N 517.612 0.944 0 10 KCAE COC(=O)c1sc(NC(=O)COc2nonc2CC(=O)N2CCN(c3ccccn3)CC2)nc1C 1872642516 NWEZCSKDCWXDEV-UHFFFAOYSA-N 501.525 0.925 0 10 KCAE COc1ccccc1OCCN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1873013574 JWVWVEAZLYKNIY-GOSISDBHSA-N 502.593 0.919 0 10 KCAE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)NCc1nc(N2CCCC2)nc(N2CCOCC2)n1 1890453939 FEDDCYRFPMGTRG-IBGZPJMESA-N 532.671 0.730 0 10 KCAE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4c5c(nn4[C@H]4CCS(=O)(=O)C4)CCC5)C3)n2)n1 1890979269 AUGLDZVCIOESCM-SFHVURJKSA-N 511.608 0.863 0 10 KCAE O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1F)N1CCN(c2ccnc(N3CCOCC3)n2)CC1 1891056204 VOHNYROSTJEYCM-IBGZPJMESA-N 504.588 0.954 0 10 KCAE CCn1c(=O)c2cc(S(=O)(=O)NCCN=c3ccc(=Nc4cc(C)ccn4)[nH][nH]3)ccc2n(CC)c1=O 1891556543 SZXVVGBODFXCCC-UHFFFAOYSA-N 524.607 0.674 0 10 KCAE CN(CC(=O)NCc1nnnn1-c1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892147284 SPYLDQAVQLCCNN-UHFFFAOYSA-N 533.998 0.725 0 10 KCAE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](C)O[C@]2(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2080147161 IDBBHDWGULDQHD-ZZZZKNRNSA-N 855.028 0.445 0 10 KCAE CN1CCN(C(=O)OC(C)(C)C)[C@@H](CNS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2258156027 CBIRTQYYNAQMGS-ROUUACIJSA-N 514.601 0.837 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N=c1cnc(I)c[nH]1)NC(=O)OCc1ccccc1 2258159740 YVRQTBZYUCWCCR-GFCCVEGCSA-N 520.305 0.713 0 10 KCAE O=C(C=Cc1ccc2c(c1)OCCO2)Nc1nc(N2CCN(CCO)CC2)nn1[C@H]1CCS(=O)(=O)C1 2331754522 IFKBQPLWWGXWPQ-SFHVURJKSA-N 518.596 0.175 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CC(=O)N2CCN(C(=O)OC(C)(C)C)[C@H]3CS(=O)(=O)C[C@H]32)C1 2357894832 FQZBXUBYJWAIFR-WCXIOVBPSA-N 503.618 0.849 0 10 KCAE COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccnc1 25422416 XMHVNSHPUMCVAB-YADHBBJMSA-N 502.531 0.739 0 10 KCAE biogenic CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cccc12 164259867 FIRAIPQYHFPMIJ-YADHBBJMSA-N 553.689 0.819 0 10 KCAE COC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)N1CCOCC1 208370417 CZNJSUANNFMZMR-FCHUYYIVSA-N 545.618 0.109 0 10 KCAE CC(C)=CCc1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(c1O)C(=O)[C@H](O)[C@H](c1ccc(O)cc1)O2 253609038 DZBBOCDYINLWCH-LMXDHGNMSA-N 518.515 0.463 0 10 KCAE COC(=O)CCc1ccc(O[C@@H]2O[C@@H](C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 504354252 NDVWMFUEOAYSNQ-SWAMLEPWSA-N 526.491 0.873 0 10 KCAE C[C@H]1NC(=O)C[C@@H](C(=O)NCCCN2CCCCCC2)NC(=O)c2ccccc2OCCCNC1=O 1615077700 ZIEIULRFLQCGQV-CTNGQTDRSA-N 501.628 0.961 0 10 KCAE CN1CCOc2ccccc2C(=O)N[C@@H](C(=O)NCC2CC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 1615134648 KQEVJXNDAJSDGH-YADHBBJMSA-N 508.575 0.985 0 10 KCAE CCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)N2CCN(CCOC)CC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O 1615193237 SKCQJJXSYZCNRE-IZZNHLLZSA-N 579.698 0.934 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H]2C[C@@H](CN2C(=O)CCc2cccnc2)n2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 1615707462 YMDHBDGDMJKERB-FCRYVSRXSA-N 572.670 0.946 0 10 KCAE CN1C[C@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3nccn3C)C[C@@H]21 1616063890 ZAGWLBGDWFTNQD-URVUXULASA-N 505.641 0.531 0 10 KCAE CC(C)C[C@@H]1NC(=O)CN(C(=O)Cn2nc3ccccc3n2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O 1616107599 CDBNXNKTUFMQKW-BYXVTNLJSA-N 604.712 0.495 0 10 KCAE C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](C)[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 1857624076 MBWUSSKCCUMJHO-STEXVHNJSA-N 868.071 0.815 0 10 KCAE O=C(NCCCN1CCOCC1)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 1861272099 NZWFTTAJSZZBQJ-IRLDBZIGSA-N 502.999 0.964 0 10 KCAE CCOc1cc([C@H]2C(C(=O)N(C)CCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(Br)c1O 1865730273 ZZFHQUGWULMRDJ-ZDUSSCGKSA-N 525.356 0.096 0 10 KCAE CCOC(=O)[C@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc(OC)c2OC)C1 1865736585 NBMPSUPMHRBTQK-YOEHRIQHSA-N 528.562 0.598 0 10 KCAE COc1cccc(N2CCN(C(=O)C3=C(N)Oc4c(c(=O)n(C)c(=O)n4C)[C@H]3c3ccccc3O)CC2)c1 1865737465 NWGXIQDXSHNHMU-FQEVSTJZSA-N 519.558 0.842 0 10 KCAE CN(C)c1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866903456 RQBQRFJROFUPHG-BJKOFHAPSA-N 529.663 0.791 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NC[C@]3(O)CCc4cc(OC)c(OC)cc43)cc2C1=O 1867517416 DGQQLMXCHSQLIP-RBTNQOKQSA-N 555.584 0.377 0 10 KCAE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1cccs1 1867650812 ADMIPRKKFBUGQG-YJBOKZPZSA-N 612.708 0.078 0 10 KCAE CC[C@@H](NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868643598 SLLXWCLXQXLZTR-QZTJIDSGSA-N 531.653 0.878 0 10 KCAE C[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCN[C@H](c2ccc(F)cc2)C1=O 1869530298 QWGPABCZVGGEPS-XEKQOVJPSA-N 510.478 0.713 0 10 KCAE CC(C)(NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 1869632208 VOZBJBWWZUZGNY-FQEVSTJZSA-N 518.526 0.844 0 10 KCAE CC(C)CN1C(=O)c2ccc(C(=O)Nc3nc(N4CC(O)C4)nn3[C@H]3CCS(=O)(=O)C3)cc2C1=O 1870003605 NOHFYLDIZWBRDY-AWEZNQCLSA-N 502.553 0.323 0 10 KCAE O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nc(N2CCC(O)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870063176 ZIOYJGNCPWTPEE-CQSZACIVSA-N 524.987 0.616 0 10 KCAE O=C(COc1cn(CCCCc2ccccc2)c(CN2CCN(CCO)CC2)cc1=O)NCCCO 1870355199 MKIQEBWGLTYSBM-UHFFFAOYSA-N 500.640 0.859 0 10 KCAE CN1CCN(c2nc(=NCCc3ccc(S(N)(=O)=O)cc3)[nH]c(=Nc3ccc4cc[nH]c4c3)[nH]2)CC1 1871589623 CKFJFEOCAXQRGN-UHFFFAOYSA-N 507.624 0.994 0 10 KCAE COCCN(CCOC)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccccc2)[nH]1 1871600570 LBZZSDVDUBQYJY-UHFFFAOYSA-N 501.613 0.860 0 10 KCAE CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@@H]1CC(=O)N(CCN2C(=O)CSC2=O)C1 1873005270 PTXPZPPSJZJDTP-CVEARBPZSA-N 504.565 0.247 0 10 KCAE NS(=O)(=O)c1ccc(CNC2=C(c3cc(F)cc(F)c3)C(=O)N(CCN3CCOCC3)C2=O)cc1 1873108772 IZMOPBICXFHLIX-UHFFFAOYSA-N 506.531 0.814 0 10 KCAE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(C)nc(N4CCOCC4)n3)CC2)cc1 1891286459 RGBITCVQZFEBSX-UHFFFAOYSA-N 562.693 0.868 0 10 KCAE Cn1c(=O)c2cc(S(=O)(=O)N3CC[C@@H](COc4ccc5nnc(C(F)(F)F)n5n4)C3)ccc2n(C)c1=O 1891529763 XESDAISWIANPEQ-GFCCVEGCSA-N 539.496 0.783 0 10 KCAE 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515.585 0.602 0 10 KCAE COc1ccc([C@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(OC)c2)cc1OC 106387128 KFFCKOBAHMGTMW-VJNLTIROSA-N 534.558 0.966 0 10 KCAE C[C@@H]1C(=O)O[C@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@@H]3[C@H](O)C=C3C=CCC(=O)[C@]31C)C(=O)O[C@]24C 247933187 CUSXWWXXAPEFHY-LKAURCAQSA-N 528.554 0.510 0 10 KCAE endogenous,in-man COc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)CCC(=O)NCC1 257186046 YFTFEPLFUITNTR-GOSISDBHSA-N 507.613 0.921 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCCOc2ccc(F)cc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O 1615079697 NNYHLHZTWJNNPO-MZIKWEIESA-N 556.591 0.758 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CCc2scnc2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@@H](O)CN2C1=O 1615705732 JYPKIGKWVKKPKS-CPESNJHYSA-N 626.780 0.563 0 10 KCAE Cc1cc(C)n(CC(=O)N2C[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CN(CCC(C)C)C(=O)[C@@H](CO)NC(=O)COc4cccc(c4)[C@@H]3C2)c(=O)n1 1615706793 VJMVEVBHRSNJHY-ZWDYZTTJSA-N 743.862 0.443 0 10 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COC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](C(C)(C)O)CC(=O)[C@@]2(C)[C@H]1CC[C@](C)([C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1ccoc1)[C@@]21O[C@@H]1C(=O)O 257559536 UWQVYSUHQUNHFN-FALWIYASSA-N 726.769 0.643 0 10 KCAE endogenous,in-man C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H]3CC=C3[C@@H]5[C@H](C)[C@H](C)CC[C@@]5(C(=O)O[C@H]5O[C@@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C(=O)O)C2(C)C)[C@@H](O)[C@@H](O)[C@@H]1O 1076447912 IMXVXFLNNGIIDL-WAPQTQCESA-N 957.117 0.089 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C[C@@H](C(=O)NCCN2CCNC2=O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615139301 JJUUQGAXJVQTGL-KIDFRKAGSA-N 663.776 0.424 0 10 KCAE CCN1CCOc2ccccc2C(=O)N[C@@H](C(=O)N2CCC(O)CC2)CC(=O)N[C@H](CC(C)C)C1=O 1615193122 OXBFYIICAPYYIL-NHCUHLMSSA-N 502.612 0.930 0 10 KCAE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O 1857791848 BWTKNCGJGMISKP-UHFFFAOYSA-N 646.724 0.135 0 10 KCAE CN1CCN(c2ccc(NC(=O)[C@@H](CO)NC(=O)c3ccc(N4CCN([C@H]5CCS(=O)(=O)C5)CC4)cc3)cc2)CC1 1866908060 DNCIZFDVEAHXDL-RRPNLBNLSA-N 584.743 0.477 0 10 KCAE COc1ccccc1OC(=O)CNC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1867479745 IPTHOGKPIDVQAI-FQEVSTJZSA-N 532.509 0.699 0 10 KCAE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](C)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c3cccs3)cc2C1=O 1867514136 BTYWEBLSWFWESB-RDJZCZTQSA-N 566.658 0.297 0 10 KCAE C[C@@H](NC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)c1nnc(-c2ccccc2F)o1 1867653891 LNKIXIOGOAKFPT-DIFFPNOSSA-N 525.449 0.524 0 10 KCAE CC(=O)Oc1ccc(C(=O)N[C@H](CO)C(=O)NC[C@@H](O)CN(C)S(=O)(=O)c2cccc(Cl)c2)cc1 1867721828 GLVLGNJGGQEPOH-YLJYHZDGSA-N 527.983 0.154 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1868144779 SYHYBFIZQRAYHU-QFIPXVFZSA-N 577.685 0.189 0 10 KCAE CCCN1CCN(C(=O)[C@H](NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)C(C)C)CC1 1868634404 YIKPKGAPUTURRS-LEWJYISDSA-N 513.682 0.956 0 10 KCAE 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KCAE CN[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N1CCC[C@H](OC)[C@@H]1CCC(=O)N[C@@H](CCCCN)C(=O)O 1615128181 AETJCDUIQMHHNF-TWGBQZSLSA-N 571.716 0.455 0 10 KCAE COc1ccc(CN2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@@H]3C2)cc1Cn1cncn1 1616108932 RPLUJQZNJFHWLL-XUZZJYLKSA-N 531.577 0.914 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C2(CC2)NC(=O)[C@@H](C2CCCCC2)NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O 1616109936 KCXPTAXPFRNAJN-LXLQPVMRSA-N 728.851 0.836 0 10 KCAE CN(C)CCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O 1861509178 RKVUCGLIERAHSU-PXNSSMCTSA-N 508.531 0.465 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(Br)ccc1O)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865731843 AGHLUQBYSRLCFT-CQSZACIVSA-N 507.341 0.230 0 10 KCAE CCCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865734480 LCTQIWDAZNONLT-SFHVURJKSA-N 512.563 0.933 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1I 1867862621 WJKWZGWVCRMJBL-CQSZACIVSA-N 521.377 0.938 0 10 KCAE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N1CCN(C(=O)CCN2CCOCC2)CC1 1869554037 ZZEFWUVKPCAUHN-HSZRJFAPSA-N 557.648 0.221 0 10 KCAE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1 1869638332 MDHFWQDXIYVKDL-NHCUHLMSSA-N 518.526 0.844 0 10 KCAE CCN(CC)CCNC(=O)COc1cn(CCCN(C)C)c(CN2CCC3(CC2)OCCO3)cc1=O 1870535800 LRHLLZWIHWQSDU-UHFFFAOYSA-N 507.676 0.976 0 10 KCAE CC(=O)NCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN(CCO)Cc1ccccc1 1870546615 RIPZOOWJTHCPEM-QHCPKHFHSA-N 500.596 0.653 0 10 KCAE COCCCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(CCO)CC1 1870641218 SGDGMIJEMCJEIG-UHFFFAOYSA-N 502.612 0.699 0 10 KCAE CCOC(=O)COc1cn(CCCN2CCOCC2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870694400 AZRYTIUBSZAIDF-UHFFFAOYSA-N 500.600 0.625 0 10 KCAE COc1cc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCc3ccc(O)cc3)[nH]2)cc(OC)c1OC 1871565604 NMFYAVHUWYJLKX-UHFFFAOYSA-N 511.583 0.917 0 10 KCAE CCCN1CCN(c2ccc(N3CCN(C(=O)c4cc(S(N)(=O)=O)ccc4OC)CC3)nn2)CC1 1891350737 RQONOSBRVHGFAM-UHFFFAOYSA-N 503.629 0.627 0 10 KCAE Cc1nc(I)c(NC(=O)[C@@H]2NCC[C@@H](O)[C@@H]2O)c(I)n1 2184031226 UKKNOSOPGXCWFU-JKMUOGBPSA-N 504.066 0.016 0 10 KCAE O=C(N[C@@H](CS(=O)(=O)NCCn1cc(I)cn1)C(=O)O)OCc1ccccc1 2258133848 RSFBHPWZQRKEEJ-AWEZNQCLSA-N 522.321 0.787 0 10 KCAE COc1ccc(S(=O)(=O)N2CCN(CCNC(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1 20886798 ADRHBXOCAOTHMF-UHFFFAOYSA-N 500.577 0.804 0 10 KCAE CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 94303169 HQBCDCADHVEROI-HJLDGQAFSA-N 725.697 0.396 0 10 KCAE in-vitro CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CO[C@H]3[C@@H](n4nnnc4Oc4cccc(N5CCOCC5)c4)CO[C@@H]32)cc1 215804028 RZXXTLCIKIRCHX-QPXUXIHVSA-N 571.616 0.946 0 10 KCAE COc1cc([C@H]2OC[C@H]3[C@@H](c4cc(OC)c(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c(OC)c4)OC[C@H]23)cc(OC)c1O 257594433 WEKCEGQSIIQPAQ-BWFNVDSOSA-N 580.583 0.681 0 10 KCAE endogenous,in-man 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@H]3C=C[C@@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@@]45C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O 2079463787 IUZOALRTJNKYRZ-ONIYSVJOSA-N 927.135 0.222 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CC(=O)N2CCS(=O)(=O)CC23CN(C(=O)OC(C)(C)C)C3)C1 2200941501 PZBIUHVADUQGME-HZPDHXFCSA-N 503.618 0.851 0 10 KCAE CO[C@@H]1CN(S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C[C@@H]1NC(=O)OC(C)(C)C 2249436531 WJRLPPFUDQNJRC-YESZJQIVSA-N 501.558 0.920 0 10 KCAE CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1S(C)(=O)=O)[C@H](O)C(F)(F)F 2280095127 MIKDLUMSYWRAGO-VOAKCMCISA-N 519.539 0.952 0 10 KCAE CCOc1ccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)NCC(=O)NCC(=O)O)cc2)cc1 2330479945 UZUHVMCCBIFQOM-UHFFFAOYSA-N 532.575 0.646 0 10 KCAE C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]1O[C@]1(COC(=O)CC(C)C)O[C@H](COC(=O)[C@H](C)CC)[C@@H](OC(C)=O)[C@@H]1O 67910995 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521.368 0.478 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O 1867417852 FJXLSGDOYUOQGJ-JOCHJYFZSA-N 552.584 0.781 0 10 KCAE CS(=O)(=O)Nc1ccc(C(=O)N[C@@H](CO)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCCC2)cc1 1867613746 UJPUJFVDCBJZEV-VQTJNVASSA-N 518.592 0.831 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(NS(C)(=O)=O)cc1 1867614493 YHCRDLHEJRTTKC-OAQYLSRUSA-N 562.601 0.120 0 10 KCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)NCCS(=O)(=O)Nc1ccccc1 1867650000 SXDQKFYUMDSAGM-SFHVURJKSA-N 516.532 0.434 0 10 KCAE CC(=O)N(CCN)C(=O)[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(C)C 1868812429 YAKNKSUGHCVCGF-FCHUYYIVSA-N 507.657 0.084 0 10 KCAE CC(C)CN1C(=O)c2ccc(C(=O)NCC(=O)N3CCN(C(=O)CCN4CCOCC4)CC3)cc2C1=O 1869491684 RCXZSNOMOICFBQ-UHFFFAOYSA-N 513.595 0.062 0 10 KCAE CC(C)[C@H](C(=O)Nc1nc(N2CCOCC2)nn1[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 1869952836 PPWVXWPLZPJKHL-MAUKXSAKSA-N 516.580 0.734 0 10 KCAE CC[C@H](C)[C@@H](C(=O)Nc1nc(N2CC(O)C2)nn1[C@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 1870004422 ZAVBTENAGNUNNL-DEYYWGMASA-N 516.580 0.468 0 10 KCAE CCN(CCO)c1nc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)n([C@H]2CCS(=O)(=O)C2)n1 1870052238 SUJPUPHNNSFZOG-AWEZNQCLSA-N 512.976 0.474 0 10 KCAE COCCOC(=O)COc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN(CCO)CCO)cc1=O 1870478510 IMCIQJBHXFNRDP-JOCHJYFZSA-N 507.584 0.212 0 10 KCAE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1CCNC(C)=O 1870586465 ZMSGECXBWXGZCY-UHFFFAOYSA-N 509.585 0.368 0 10 KCAE COc1ccc(Cl)cc1NC(=O)COc1cn(CCNC(C)=O)c(CN(CCO)CCO)cc1=O 1870703662 RIKJSRUMKYTVND-UHFFFAOYSA-N 510.975 0.451 0 10 KCAE COC(=O)c1ccccc1NC(=O)COc1cn(CCCO)c(CN2CCN(C(C)=O)CC2)cc1=O 1870740881 QUAUWTTVVRVYRE-UHFFFAOYSA-N 500.552 0.699 0 10 KCAE CC(=O)Nc1cccc(NCc2cc(=O)c(OCC(=O)NCCCO)cn2CCN2CCOCC2)c1 1871260565 OMLMPZVFVOKCGD-UHFFFAOYSA-N 501.584 0.628 0 10 KCAE Cc1cc(I)ccc1NC(=O)COc1nonc1CC(=O)N(CCO)CCO 1872637720 VNDDPEKYYPSHRU-UHFFFAOYSA-N 504.281 0.356 0 10 KCAE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)c5cc6c(=O)n(C)c(=O)n(C)c6n5CCOC)CC4)ncnc32)cc1 1891730758 WMZREZIOSNRRRD-UHFFFAOYSA-N 588.629 0.570 0 10 KCAE CCOc1ccc(N2C[C@H](CNC(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)OC2=O)cc1 1892252478 QMLNWXCPBIQJNL-NRFANRHFSA-N 546.602 0.978 0 10 KCAE COC1CN(S(=O)(=O)Nc2c(I)nc(C)nc2I)C1 2121873422 WPLRLHVJSUFAHI-UHFFFAOYSA-N 510.095 0.982 0 10 KCAE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H](NS(=O)(=O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[C@H]2C1 2258183164 OJPZFIMBRIKRRT-XDNAFOTISA-N 513.569 0.920 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C)NC(=O)OCc1ccccc1 2270497130 WOSGUNCTGXGWDC-OALUTQOASA-N 528.628 0.925 0 10 KCAE COC(=O)C1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2270541045 VVIOMBQSNGRAJE-BXFSZVDSSA-N 529.568 0.884 0 10 KCAE NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(O)cc2)[C@H]2C(=O)NC(=O)[C@@H]2S3)cc1 101190715 GOCPGFQUFMQCOI-GVDBMIGSSA-N 546.608 0.780 0 10 KCAE 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CC(C)C[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@H](CC(C)C)C(=O)N2C[C@H](O)C[C@@H]2C(=O)N(C)CC(=O)N(C)[C@H]([C@@H](C)C(C)C)C(=O)N[C@@H](C)C(=O)N1C 1848436864 JINULSLKDMMSQD-BSOUIZAUSA-N 859.035 0.279 0 10 KCAE COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 1861501387 ZLCZJARZXUKYEB-MJGOQNOKSA-N 501.536 0.729 0 10 KCAE COC(=O)c1ccccc1N1C[C@H](C(=O)N2C[C@H](O)C[C@@H]2C(=O)NCCCCN2CCCC2)CC1=O 1861607155 INJQHEJOSZLZMF-WOIUINJBSA-N 500.596 0.780 0 10 KCAE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCC[C@H]3CCS(=O)(=O)C3)cc2C1=O 1867480137 VHSUPNDPHOCDCF-RYGJVYDSSA-N 551.618 0.204 0 10 KCAE CCc1ccc([C@H](CNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)N(C)C)cc1 1867496564 FFQAIZSAJPJOHE-RXYZOABWSA-N 524.574 0.828 0 10 KCAE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)NCCc1nn2c(C)nnc2s1 1867497341 LTBGQBUHTAXMIL-BZNIZROVSA-N 559.630 0.774 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)NCCC3OCCCO3)cc2C1=O 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COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C1)[C@H](C(N)=O)C2 1873002598 ANZKHOLHILUKFQ-HKUYNNGSSA-N 516.576 0.139 0 10 KCAE COCCCn1c(C(=O)N2C[C@@H]3CN(c4ccc(C5CC5)nn4)C[C@@H]3C2)cc2c(=O)n(C)c(=O)n(C)c21 1890975747 OOBJJJHCMBJLMN-HDICACEKSA-N 507.595 0.951 0 10 KCAE O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 1892172203 BUYJDHIOBDCPFI-GOSISDBHSA-N 504.540 0.498 0 10 KCAE COC(=O)C1=CCC[C@H]2[C@]1(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C1C(=O)O[C@@H](c3ccoc3)C[C@@]12C 2054609598 UQBSOXXWYBLSSJ-NXZGVIIPSA-N 534.558 0.915 0 10 KCAE CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O[C@@H]1[C@@H](O)[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 2069681941 WGEMADLVNCCHDH-KQFPAPQFSA-N 551.976 0.540 0 10 KCAE CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2081158560 BVMKUUZJLCXIHW-MMXCIQNPSA-N 698.671 0.906 0 10 KCAE Cc1cc(=O)oc2cc(NC(=O)[C@H](C)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C)NC(=O)CCC(=O)O)ccc12 5273854 DGZBPMOSFAFFND-HDMKZQKVSA-N 514.535 0.905 0 10 KCAE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@H]2OC(C)=O)[C@@]4(C)O 257456424 JOKOHWLSQAZHFX-FSBUSJEWSA-N 873.814 0.864 0 10 KCAE biogenic Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)n1 585479919 QUOHQXXDFFCGAL-UHFFFAOYSA-N 513.624 0.701 0 10 KCAE C[C@@H]1NC(=O)COc2cccc(c2)CC2(CCN(C(=O)Cc3ccsc3)CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O 952861669 DSSIGTDWVXDJJD-MZBJOSPHSA-N 639.775 0.624 0 10 KCAE CC(C)[C@H]1NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615144400 YVHWILVHBRAAAM-OXFYSEKESA-N 502.568 0.727 0 10 KCAE Cc1ccc2cc1OCCCn1cc(nn1)CCN(C(=O)C1CCC1)CCNC(=O)[C@@H]([C@@H](C)O)NC2=O 1615709338 OLAOYTSCYCPRAO-WZONZLPQSA-N 512.611 0.836 0 10 KCAE Cc1cc(C(=O)N2CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)ccc1N1CCOCC1 1615710911 PJLJHPSSTRROAD-LZJHYZMMSA-N 650.777 0.138 0 10 KCAE C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3CC[C@]4(C)C(=CC[C@H]5[C@H]4CC[C@]4(C)[C@@H]5C[C@H]5O[C@@]6(CC[C@@H](CO)CO6)[C@H](C)[C@]54O)C3)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O 1616057487 BIZGSQNPUFAPKU-KJHOQSPFSA-N 754.911 0.477 0 10 KCAE COc1ccc([C@H](CNC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)N2CCN(C)CC2)cc1 1867475569 HEFZMLCJXNIHFA-QKDODKLFSA-N 623.707 0.986 0 10 KCAE NC(=O)C1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)CC1 1868641503 GAMDWCJABWFDDP-PKTZIBPZSA-N 577.681 0.418 0 10 KCAE CCOC(=O)[C@H]1CCCN(c2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(CCOC)n2)C1 1869113140 OTKVEMRPQHOFMX-NRFANRHFSA-N 518.659 0.816 0 10 KCAE CC(C)[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](C)C(=O)O)C2=O)C(=O)N1CCN(C(=O)CCN2CCCC2)CC1 1869528551 AEJGEYXMGFXTGT-JPYJTQIMSA-N 555.632 0.667 0 10 KCAE 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COc1cc([C@H]2c3cc4c(c(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 2038364698 PAIASCMUTMHGHU-YOUVOICCSA-N 576.551 0.097 0 10 KCAE CN1CCN(S(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](CNC(=O)OC(C)(C)C)C1 2258182048 WGCOEOPZMWTFRE-QZTJIDSGSA-N 514.601 0.837 0 10 KCAE O=C1NCCC[C@H]1NC(=O)[C@H]1CN(C(=O)CS(=O)(=O)c2ccccc2)CCN1C(=O)c1ccccc1 25427934 XYNOIDTXPIVABZ-NHCUHLMSSA-N 512.588 0.208 0 10 KCAE biogenic NC(=O)N1C(=O)[C@H]2Sc3c(sc(=O)n3CC(=O)Nc3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccnc3)[C@@H]2C1=O 59727160 TZXXLMIOXVZDHG-JYJNAYRXSA-N 574.622 0.261 0 10 KCAE NCCCC[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)O 111447397 OZOILYIDULXYNI-UXHICEINSA-N 562.583 0.729 0 10 KCAE CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O 150383678 PYWJXKSCIWGDPL-XHVFSLISSA-N 664.805 0.435 0 10 KCAE CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12 198768068 IKQRPFTXKQQLJF-JWTZACKESA-N 527.574 0.313 0 10 KCAE CC(=O)N[C@H]1[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1OCc1ccccc1 253611391 JRXJPDIFFVHMRH-VGHJLSGWSA-N 725.697 0.396 0 10 KCAE C[C@H](O)[C@H]1NC(=O)C[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OCCCNC1=O 1615077933 OCEDZCMHGUASHF-AVHWCYKHSA-N 579.654 0.378 0 10 KCAE COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H]2CC(C)C)CC1 1615119973 MAYIVJQLQKNDRF-DMLGLVBBSA-N 670.870 0.949 0 10 KCAE CN(C)CCCNC(=O)[C@@H]1CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1 1615136917 XGKKZLHNNPIUMV-XZOQPEGZSA-N 539.633 0.527 0 10 KCAE Cc1cn(CC(=O)N2C[C@@H]3NC(=O)c4ccc(Cl)c(c4)OCCCn4cc(nn4)CO[C@@H]3C2)c(=O)nc1O 1615707944 SGVMDOZVJYJYQC-AZUAARDMSA-N 543.968 0.511 0 10 KCAE 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CC(C)(O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O[C@H]6OC[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]56C[C@]46CC[C@@]23C)O1 1857789330 MSSYPWFHLFBMMP-RHIBDKFDSA-N 784.981 0.724 0 10 KCAE CCOC(=O)[C@@H]1CCCN(C(=O)CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1 1862251266 OWKGVXUDDSKVTQ-OAHLLOKOSA-N 501.989 0.892 0 10 KCAE CCN(CC)CCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)c(O)c1 1865720643 DINOXESLJGXNCH-SFHVURJKSA-N 501.584 0.731 0 10 KCAE CN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1865729160 MDLMVVRPBTUEMM-GOSISDBHSA-N 506.515 0.449 0 10 KCAE COc1ccc([C@H]2C(C(=O)N3CCCC[C@H]3CCO)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc1OC 1865733959 GMJLQXOFHAZSSG-YJBOKZPZSA-N 500.552 0.559 0 10 KCAE Cc1noc(CCCNC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@H](CC(C)C)C(=O)O)C3=O)n1 1867480528 WSOGNMJDCYLIFO-QZTJIDSGSA-N 515.523 0.313 0 10 KCAE 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Cc1cccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NCCc3ccc(S(N)(=O)=O)cc3)[nH]2)c1 1871652139 ZDMWYFJSWUHKIU-UHFFFAOYSA-N 510.624 0.771 0 10 KCAE CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CN2S(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1 2258180833 GAJQRJGYCKITAM-SJORKVTESA-N 513.569 0.752 0 10 KCAE COc1ccc(C=CC(=O)Nc2nc(N3CCN(CCO)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1OC 2331754761 XQCZNPOEXIGHNL-GOSISDBHSA-N 520.612 0.421 0 10 KCAE CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1 8934084 VPIYAMJHIJLYPC-UHFFFAOYSA-N 501.608 0.777 0 10 KCAE COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(CC(=O)O)C(=O)[C@@H]32)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 150493244 RSRLJRFYZCTHDW-ZVDOUQERSA-N 634.670 0.786 0 10 KCAE C[C@@H]1C(=O)O[C@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@@H]3[C@H](O)C=C3C=CCC(=O)[C@@]31C)C(=O)O[C@]24C 247933192 CUSXWWXXAPEFHY-YQNHCZBWSA-N 528.554 0.510 0 10 KCAE endogenous,in-man COc1ccc(OCCNC(=O)[C@@H]2CC(=O)NCCC(=O)N(C)CCOc3ccccc3C(=O)N2)cc1 643568434 RSOXKFKBSYHPFK-NRFANRHFSA-N 512.563 0.736 0 10 KCAE COc1ccc2cc1OCCn1cc(nn1)CO[C@@H]1CN(C(=O)Cn3nc4ccccc4n3)C[C@@H]1NC2=O 1615712713 XXOPAYNKORFZGC-NZQKXSOJSA-N 518.534 0.650 0 10 KCAE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccn(C)c3=O)CN2C(=O)[C@@H](C(C)C)NC1=O 1616070042 ZNVMWLTZYKUIOE-IJQQDZNYSA-N 695.843 0.229 0 10 KCAE CCOC(=O)C1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc3c(c2)OCCO3)CC1 1865725798 NQWMBRIHHACQGF-SFHVURJKSA-N 526.546 0.352 0 10 KCAE COc1ccc(CCN2C[C@H](CNC(=O)[C@@H](CO)NC(=O)c3ccc4c(c3)C(=O)N([C@@H](C)C(=O)O)C4=O)CC2=O)cc1OC 1867493231 YJPUVXOMTDGAMY-SGXKBVARSA-N 610.620 0.071 0 10 KCAE CN(C[C@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)S(=O)(=O)c1ccccc1 1867535453 SOILYAMGQIWBSQ-HYBUGGRVSA-N 580.619 0.376 0 10 KCAE Cc1cc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc(S(N)(=O)=O)c1 1868162903 BRCVJBVJQAMALF-UHFFFAOYSA-N 504.550 0.602 0 10 KCAE CC(=O)N(CCN)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868640935 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CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@H](OC)C[C@H]2O)[C@@H]1C[C@]2(O)[C@@H](OC)[C@H](O)[C@@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1 247692657 XFSBVAOIAHNAPC-QVAFNKEESA-N 645.746 0.648 0 10 KCAE in-vitro 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]7O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O[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 253530444 DAIAMOGGSOXZSO-ZSXRGTIJSA-N 885.054 0.214 0 10 KCAE biogenic CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cnc(C)cn3)CN2C(=O)[C@H](C(C)C)NC1=O 952864798 MECDEHIOPHBZFL-YIGVOGJBSA-N 680.832 0.629 0 10 KCAE COCCN1CC(=O)N[C@@H](C(=O)N2CCC[C@H]2CO)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O 952868269 HWUOHSZZUCNUFO-ACIOBRDBSA-N 532.638 0.096 0 10 KCAE O=C1C[C@H](C(=O)NCCCCN2CCCC2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC(=O)[C@@H](CO)N1 1615080310 AOGZVKKGCCKLRC-SKBVVQJISA-N 579.698 0.764 0 10 KCAE O=C1CCCNC(=O)c2cc(cc(C(=O)O)c2)Oc2cccc(c2)CO[C@@H]2CN(C(=O)CCn3cnnn3)C[C@H]2N1 1615692871 ITWVMENPPAZHJC-DHIUTWEWSA-N 563.571 0.990 0 10 KCAE Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@@H]2C(=O)N[C@H](C)C(=O)N[C@@H]3CCC[C@@H]3C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 1616110290 GPKURHKRKNPNSX-AVKPFCPFSA-N 727.819 0.746 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(C(=O)/C=C/c2ccccc2)CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O 1616112496 PQSNSWKJEOTIOS-UDSQTPBJSA-N 577.682 0.392 0 10 KCAE CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@@H](CCC(=O)NCCS(=O)(=O)N[C@H](CNC(=O)c2ccc(OCCNC3=NCCCN3)cc2)C(=O)O)C(=O)OC(C)(C)C)CC1 1848437419 WBJHJOMUSYXSSJ-GPOMZPHUSA-N 982.212 0.316 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(Br)ccc1O)C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865736680 FKHIVKFESQOAHW-XHDPSFHLSA-N 521.368 0.478 0 10 KCAE CC(C)[C@H](C(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1866306922 YDDVNABFTGLBFY-SROSAKCISA-N 928.034 0.620 0 10 KCAE COc1ccc(NC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)c(OC)c1 1866902986 NTNAEYNWJZCSKT-NFBKMPQASA-N 546.646 0.742 0 10 KCAE COc1cc2c(cc1OC)[C@](O)(CNC(=O)[C@H](CO)NC(=O)c1cc(OC)c(OC)c(OC)c1)CC2 1867337693 UMSBCERBLSMJDE-SSOJOUAXSA-N 504.536 0.771 0 10 KCAE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCC(=O)Nc3ccc(N(C)C)cc3)cc2C1=O 1867478508 PTXWTQCMCYPZHU-FGZHOGPDSA-N 567.599 0.694 0 10 KCAE C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NCC(=O)NC[C@@H](Cc3ccccc3)N3CCOCC3)cc2C1=O 1867483969 BWUZKIDJOSONNF-YLJYHZDGSA-N 522.558 0.545 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCC(=O)NC3CC3)cc2C1=O 1867654070 OSLVAVPFHFYGKD-NRFANRHFSA-N 520.542 0.883 0 10 KCAE COC(=O)CNC(=O)CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1867683368 PUAAIDUOKAUBBM-QFIPXVFZSA-N 613.064 0.637 0 10 KCAE CN1CCN(C(=O)[C@H](NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)CC1 1868641182 BOCVKLHMFZYGGS-FGZHOGPDSA-N 519.645 0.893 0 10 KCAE C[C@@H](C(=O)Nc1nc(N2CCC(CO)CC2)nn1[C@@H]1CCS(=O)(=O)C1)N1C(=O)c2ccccc2C1=O 1869981835 DLVRQNVUOZTZNF-GOEBONIOSA-N 516.580 0.470 0 10 KCAE COc1ccc(OC)c(NC(=O)COc2cn(CCOCCO)c(CSc3nnnn3C)cc2=O)c1 1870206802 FNEZVSDAUSTKKO-UHFFFAOYSA-N 520.568 0.708 0 10 KCAE CC(=O)NCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870584378 QKNGWFYAOPFHEQ-UHFFFAOYSA-N 511.623 0.540 0 10 KCAE CCOc1ccc(CCN2C[C@@H](C(=O)N3CCN(CC(=O)NCCN(C)C)CC3)CC2=O)cc1OCC 1873016454 PVRGDZCIYGYGIP-QFIPXVFZSA-N 517.671 0.697 0 10 KCAE CC(C)C[C@@H](C(=O)N1CCN(CC(=O)NCCN(C)C)CC1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873788402 CFIMUWKLSBAVGF-FQEVSTJZSA-N 501.584 0.218 0 10 KCAE COCCCn1c(C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891794274 PBAXTYHLBAOUHZ-UHFFFAOYSA-N 521.582 0.009 0 10 KCAE Cn1nc(CNC(=O)[C@@H]2[C@H](O)[C@@H](O)CN2C(=O)OC(C)(C)C)c(I)c1Cl 2136163583 VNSUBBOHYTVBIL-INTQDDNPSA-N 500.721 0.635 0 10 KCAE COC(=O)[C@H](CS(=O)(=O)NC[C@@H]1CNCCN1Cc1ccccc1)NC(=O)OCc1ccccc1 2258178402 XCKLABSPZOLAIC-VXKWHMMOSA-N 504.609 0.848 0 10 KCAE CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1S(C)(=O)=O)[C@@H](O)C(F)(F)F 2280095124 MIKDLUMSYWRAGO-FVCCEPFGSA-N 519.539 0.952 0 10 KCAE COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccccc1 25421353 GLNKWNARQNSKDH-YADHBBJMSA-N 503.577 0.817 0 10 KCAE biogenic Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 102051459 CMUTUECQBJOWQT-UHFFFAOYSA-N 523.369 0.671 0 10 KCAE CC(=O)OC[C@]12[C@@H](O)C[C@H](OC(C)=O)C[C@]1(O)CC[C@H]1[C@H]2[C@@H](OC(C)=O)C[C@]2(C)[C@H](C(=O)O)CC[C@]12O 254287410 CJDFPZGOVNBJAK-YHQPQQOTSA-N 526.579 0.947 0 10 KCAE C[C@H](O)[C@@H]1NC(=O)C[C@H](C(=O)NCCCN(C)C)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O 1615084611 XOCSCJVQJWHJQT-RLCNXLTRSA-N 553.660 0.229 0 10 KCAE CNCCOc1ccc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@H](O)CN(C(=O)c3ccc(F)cc3)CC2)cc1 1615119896 LKEHDYQIMCSTSY-UODIDJSMSA-N 547.624 0.902 0 10 KCAE CNC(=O)[C@@H]1CN(CC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@H](OC)CN(C(=O)c3ccccc3F)C[C@@H]2CC(C)C)CCN1C(C)=O 1615125073 YQCHUNWRNOVAKB-YRGUIWQJSA-N 665.804 0.337 0 10 KCAE COc1ccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)COc3ccccc3C(=O)N2)cc1OC 1615141477 FQBOPXNQAZJURV-PGIAQZKCSA-N 669.776 0.845 0 10 KCAE CC(C)Oc1cccc(C(=O)N2CCNC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)C2)c1 1615694010 QPSGQZCIKUSULC-BIZMLDSFSA-N 609.724 0.780 0 10 KCAE COc1cc(OC)cc(C(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H](C)C(=O)N[C@@H]4CCC[C@@H]4C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C2)c1 1616093030 LIIIIMQPOXKMEX-HSRNTNCESA-N 819.957 0.330 0 10 KCAE CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(O)c3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)O)NC1=O 1616123337 PSBOAAOFLAWSQS-ZWBBTABYSA-N 793.894 0.158 0 10 KCAE CC1(C)O[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](OC[C@@H](CO[C@H]3[C@@H]4CO[C@@H](O4)[C@@H]4OC(C)(C)O[C@H]34)NCCCCO)[C@@H]2O1 1848439473 SNSVSWBVHRUWFW-NKZPGGNZSA-N 531.599 0.038 0 10 KCAE CC(=O)NCCCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1858969965 KPXWODFMOSYWIT-UHFFFAOYSA-N 529.575 0.156 0 10 KCAE COc1cc([C@@H]2C(C(=O)NC[C@H]3CCCO3)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC 1865716656 FZKURCYQBSJXQB-CZUORRHYSA-N 502.524 0.100 0 10 KCAE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc3c(c1)OCCO3)C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)O2 1865726333 WGUJMDOBIDXYER-INIZCTEOSA-N 529.550 0.272 0 10 KCAE CCOC(=O)[C@H]1CCCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc(O)c(OCC)c2)C1 1865736516 MMXKVEVPVYJHCZ-YJBOKZPZSA-N 528.562 0.685 0 10 KCAE COc1ccc([C@H](CNC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)N(C)C)cc1 1865847272 XSYITTPJMWXNKR-MOPGFXCFSA-N 508.531 0.894 0 10 KCAE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NCCc3ccccc3O)cc2C1=O 1867475510 GMFRLKZRSNHFGC-WOJBJXKFSA-N 511.531 0.937 0 10 KCAE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O)S(=O)(=O)c1cccc(Cl)c1 1867512303 OPBRTBBXDPRFJQ-LAUBAEHRSA-N 595.074 0.623 0 10 KCAE CN(C)C(C)(C)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O 1867649280 NZBMMPVEURAWIE-HXUWFJFHSA-N 510.547 0.870 0 10 KCAE O=C(O)CN1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)NCCc3csc(-c4ccccc4)n3)cc2C1=O 1867653586 GRPXMZOJVGTUEJ-IBGZPJMESA-N 522.539 0.940 0 10 KCAE CN1C(=O)c2ccc(NC(=O)CNC(=O)c3ccc(N4CCN([C@@H]5CCS(=O)(=O)C5)CC4)cc3)cc2C1=O 1868146774 OURLWGUFXFTZTA-HXUWFJFHSA-N 539.614 0.590 0 10 KCAE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)NCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 1868740392 JWBDOQMKCMEFGK-UHFFFAOYSA-N 530.603 0.998 0 10 KCAE Cc1cc(C)n2[nH]c(=NC(=O)COc3cn(CCCn4ccnc4)c(CN(C)CCO)cc3=O)nc2n1 1870429983 XSXRPCFGBSMLJU-UHFFFAOYSA-N 509.571 0.053 0 10 KCAE COCCNC(=O)COc1cn(CCc2ccc(OC)c(OC)c2)c(CN(CCO)CCO)cc1=O 1870521874 RVWYOJQHXZHLPD-UHFFFAOYSA-N 507.584 0.036 0 10 KCAE 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523.568 0.015 0 10 KCAE COc1cc(C[C@H]2CO[C@@H](c3cc(OC)c(O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(OC)c3)[C@H]2CO)cc(OC)c1O 2333125710 OSPNTYPNEPEMIS-KNWDMTMNSA-N 582.599 0.144 0 10 KCAE Cc1cc(C(=O)N2CC[C@H](NC(=O)c3cnccn3)C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)n(C)n1 25177770 SDGOMPGDVHUQKH-ZJOUEHCJSA-N 518.578 0.135 0 10 KCAE biogenic COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1S(C)(=O)=O 25419374 NZMKQUKIVSHNNV-NHCUHLMSSA-N 521.567 0.821 0 10 KCAE biogenic CCOC(=O)O[C@@H](C)OC(=O)C1=C(COC)CS[C@@H]2[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)C(=O)N12 142950822 FXDWRZAFIUUKKP-CFLOZQMYSA-N 543.580 0.439 0 10 KCAE C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1 208218658 SSKJMHLJNHUFHI-KJNZLNQQSA-N 605.649 0.012 0 10 KCAE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3[C@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O 248337820 QIHHQEWWGMEJTH-AGTMYFJZSA-N 805.783 0.863 0 10 KCAE biogenic COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 257523491 QMXNRLBPHJPLKV-RGIBMCOYSA-N 546.525 0.088 0 10 KCAE CC[C@H](C)[C@H](N)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@H](C)CC 301320269 ZMDGLWRNBGRYQB-XRFJLBFOSA-N 545.747 0.860 0 10 KCAE CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(NC(C)=O)ccc1OCC 583925434 PTICUFAXOXDKTO-VXKWHMMOSA-N 676.792 0.528 0 10 KCAE CC[C@H](C)[C@H]1NC(=O)C[C@@H](C(=O)NCCN2CCCC2=O)NC(=O)c2ccccc2OCCN(C)C1=O 1615079056 YIXVDOHDIZXYDD-WCAVRKLYSA-N 515.611 0.295 0 10 KCAE COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)c1 1615141469 FMCDOXJIYLZNRM-XIDGNVRVSA-N 652.749 0.331 0 10 KCAE CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CSc2cccc(OC)c2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](O)CN2C1=O 1615711997 VZAGRXXCEFMZNZ-OZPWCQKCSA-N 653.802 0.966 0 10 KCAE CC(C)[C@@H]1NC(=O)CN(C(=O)CCOc2ccccc2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O 1616068042 SQQQWZCWLGYCOM-MBHZRMRWSA-N 595.697 0.148 0 10 KCAE Cc1ccccc1OCC(=O)N1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1616118621 RYLPSEBVTVUOPC-RPBOFIJWSA-N 573.654 0.842 0 10 KCAE NC(=O)C[C@H](NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)c1)C(=O)NC1CCC2(CC1)OCCO2 1861253968 URFWRAXBHHKGNZ-FQEVSTJZSA-N 500.527 0.811 0 10 KCAE C[C@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1865726938 QSRYOCHLTIRHLV-KBXCAEBGSA-N 506.515 0.495 0 10 KCAE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2Cc2ccccc2F)cc1 1866912422 MDGRMPDJVBRRQM-RTWAWAEBSA-N 506.556 0.731 0 10 KCAE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)NC[C@H](c3ccccc3)N3CCN(C)CC3)cc2C1=O 1867481832 ZYCXJIYGAHIVEC-TWJOJJKGSA-N 593.681 0.978 0 10 KCAE COc1ccc([C@@H](CNC(=O)[C@H](CO)NC(=O)c2ccc(NS(C)(=O)=O)cc2)N2CCN(C)CC2)cc1 1867611183 FAZQXNKIPYBDGN-XZOQPEGZSA-N 533.651 0.262 0 10 KCAE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)NCCC(=O)NCC(=O)OC 1867622038 OUDFIBKEEHSJTB-FQEVSTJZSA-N 508.531 0.787 0 10 KCAE NS(=O)(=O)c1ccc(CCCNC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 1867925180 MTYATHKLFMZIFV-JOCHJYFZSA-N 554.581 0.563 0 10 KCAE O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCOCC1)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868641816 IHGCAHUVTFQQHA-VXKWHMMOSA-N 536.628 0.553 0 10 KCAE C[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)N1CCCC[C@H]1CCO 1868809248 HGXUXUGKOPVKBX-VJBMBRPKSA-N 506.669 0.878 0 10 KCAE CC(C)CN1C(=O)c2ccc(C(=O)Nc3nc(N4CCN(C)CC4)nn3[C@@H]3CCS(=O)(=O)C3)cc2C1=O 1869960619 ADYIETSJWDHQIN-QGZVFWFLSA-N 529.623 0.894 0 10 KCAE CN(C)CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870991335 RWTMFUFAJWVHSR-FQEVSTJZSA-N 521.640 0.686 0 10 KCAE O=C1CC2(CCN(C(=O)c3ccccc3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C(=O)C[C@@H](C(=O)O)N1 2080500970 SACGPGZLXGKWGF-VXKWHMMOSA-N 539.633 0.596 0 10 KCAE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=NC(=O)[C@@H]2[C@H](O)[C@@H](O)CCN2C(=O)OC(C)(C)C)CC1 2200981491 OGVMANOBZRSLDG-HNUKJOQNSA-N 506.622 0.810 0 10 KCAE CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)O 195932550 UCTVBKKVYPQHNA-NLXVKQHPSA-N 795.036 0.788 0 10 KCAE COc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCN(C[C@@H]5CCCO5)CC4)nn3)CC2)cc1C(N)=O 585474520 LHZVNGFZFYPJHM-IBGZPJMESA-N 545.666 0.396 0 10 KCAE CC(C)[C@@H]1NC(=O)C2(CC2)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](C)NC1=O 952857891 WUMQEJZZTYRQHI-KUHUBIRLSA-N 532.001 0.548 0 10 KCAE CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C[C@@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615144123 WWNWRWMSOFWONQ-QULFXQSZSA-N 598.745 0.806 0 10 KCAE CC(C)[C@@H]1NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615144404 YVHWILVHBRAAAM-SYNHAJSKSA-N 502.568 0.727 0 10 KCAE O=C1N[C@H]2CN(c3nccc(N4CCC(O)CC4)n3)C[C@H]2OCc2cn(nn2)CCOc2cccnc21 1616091001 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Cn1c(=O)c2cc(S(=O)(=O)N3CCC(Cn4nc(-n5cccn5)ccc4=O)CC3)ccc2n(C)c1=O 1891395089 TUIAESISBYATKZ-UHFFFAOYSA-N 511.564 0.081 0 10 KCAE C/C(=C\C[C@H](O)[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(CC[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@]4(C)C(=O)O)C[C@]35CC[C@@]12C)CO 2054753457 NWSLXZNBALJBKK-NJDGUPLUSA-N 812.991 0.825 0 10 KCAE CC(C)(C)OC(=O)N[C@H]1C[C@H]2CN(S(=O)(=O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)CCN2C1=O 2286044587 KVYXXQAWVAZONX-OKZBNKHCSA-N 540.595 0.506 0 10 KCAE COC(=O)[C@@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CN(C(C)=O)CCN1S(=O)(=O)c1ccccc1 25421361 GLNKWNARQNSKDH-FGZHOGPDSA-N 503.577 0.817 0 10 KCAE biogenic O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccc(OC(F)(F)F)cc3)N1)[C@@H](O)[C@H]2O 97976545 UUSDSPWDULSXCE-FLUKGCOCSA-N 670.682 0.020 0 10 KCAE Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1OC(C)C 111437785 JFBLFQYPGSJNIC-DCAQKATOSA-N 524.249 0.331 0 10 KCAE CCC[C@@H](O)CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](COC(C)=O)O[C@@H](OC[C@H](O)CCCCCCCCCCCCCC(=O)O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 604377476 FURZPASNMOHWNF-FGDJRIIOSA-N 768.891 0.817 0 10 KCAE biogenic CC(C)[C@H]1NC(=O)C2(CCCC2)NC(=O)C[C@H](C(=O)NCCN2CCOCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615142174 MRAFQVQKVYIEPL-WHSBFGAESA-N 614.744 0.090 0 10 KCAE Cc1nn(CCC(=O)N2CCC3(CC2)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NC(=O)COc2cccc(c2)C3)c(C)c1C 1615693906 PEAIEHIWZOJPNO-MHZHKKNFSA-N 679.819 0.531 0 10 KCAE Cc1noc(C)c1CCC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1615708295 FBVLZXVMYZUTJG-DQEYMECFSA-N 576.658 0.693 0 10 KCAE Cc1nc(C)c(CC(=O)N[C@@H]2C[C@@H]3C(=O)N[C@H](C)C(=O)N[C@@H]4CCC[C@@H]4C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](Cc4ccccc4)C(=O)N3C2)s1 1616108134 OITKPXDOGGOYJN-BTAYZUGGSA-N 809.003 0.315 0 10 KCAE CC(=O)Oc1ccc(C[C@H](NC(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)NCCCNC=O)cc1 1861529124 XXMVEJXETPWNOH-QFIPXVFZSA-N 508.531 0.578 0 10 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CSCC(=O)N[C@H]1Cc2c([nH]c3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC1=O 952863451 JLFGYDKVCZQGEW-GNLOWINDSA-N 678.834 0.135 0 10 KCAE C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C)NC(=O)c2cc(Cl)ccc2OCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O 952971987 HALDSINERYSDTR-ZATIRJDSSA-N 653.140 0.036 0 10 KCAE CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCOCC2)CC(=O)N2CCC[C@H]2C1=O 1615138487 FFEPLHJHHDRWNI-PKXQUSJVSA-N 648.761 0.193 0 10 KCAE C[C@@H]1NC(=O)C[C@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OCCCNC(=O)[C@H](Cc2ccccc2)NC1=O 1615141103 FFCKEOBWPAEYAW-MSLLRLGPSA-N 620.751 0.908 0 10 KCAE CC(C)[C@@H]1NC(=O)C(C)(C)NC(=O)C[C@H](C(=O)NCCN2CCCCC2)NC(=O)c2ccccc2OC[C@@H](C)NC1=O 1615141530 GHLHOWUONQOLBX-LFAGZIFBSA-N 586.734 0.710 0 10 KCAE COc1ccc2cc1OCCCn1cc(nn1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([C@H](C)O)NC(=O)C(C)(C)NC2=O 1616094317 TXQAHAOSOQUQQW-FPDDQMOCSA-N 621.695 0.487 0 10 KCAE CN(C)S(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)CC1 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O=C1C[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@@H]2CCNC(=O)CN(C2CCNCC2)C(=O)COCCOCCN1 2080502269 AGGOYERGXSDREB-DQEYMECFSA-N 587.718 0.901 0 10 KCAE COC(=O)[C@@H](CS(=O)(=O)N1CCS(=O)(=O)CCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1 2270531154 PMUOKYVPPYCZSX-QGZVFWFLSA-N 549.624 0.667 0 10 KCAE CC(C)(C)OC(=O)N1CC[C@@](CO)(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)C1 2357897003 REUIAMKIKXTGQG-WJONJSRFSA-N 503.618 0.851 0 10 KCAE CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 2668512 SMBNAJXOFOYARQ-NXLSWJSLSA-N 590.614 0.934 0 10 KCAE CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@@H]2C(=O)O)CC1 35780412 PGBWCFBCRNWYDZ-QAKNJHSXSA-N 509.625 0.973 0 10 KCAE biogenic O=C(O)[C@H]1O[C@@H](O[C@H](CNC[C@@H](O)[C@@H]2CCc3cc(F)ccc3O2)[C@H]2CCc3cc(F)ccc3O2)[C@H](O)[C@@H](O)[C@@H]1O 103586620 UCVWRMDTTYGOAE-AAFAXGDBSA-N 581.565 0.280 0 10 KCAE in-vitro O=C(O)CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O 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