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KDEE Cn1c(=O)nc(O)c2c1nc(NN=C1C(=O)Nc3ccccc31)n2C[C@H](O)COc1ccccc1Cl 606629913 IVICNZSKGGXHFT-LBPRGKRZSA-N 509.910 1.697 30 10 KDEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n([C@H]2CCS(=O)(=O)C2)n1 1870004619 GFRZSCYLOSZTIG-MJGOQNOKSA-N 514.608 1.816 30 10 KDEE CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@H]1O 2112807383 WYMNEBYWXVOHGW-VDOLLCGSSA-N 546.613 1.286 30 10 KDEE COc1cc([N+](=O)[O-])cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 2322660009 TUAXJZMMONBODT-SNVBAGLBSA-N 502.303 1.434 30 10 KDEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 104430861 KSBXBCWTMKJOSQ-UHFFFAOYSA-N 567.701 1.924 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1 1565535175 RNKPFHSABYHPJW-JXSLYTNCSA-N 586.686 1.209 30 10 KDEE CN1C(=O)c2ccc(-n3nnc(C#N)c3NC(=O)CCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2C1=O 1870155373 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Nc1ncnc2c1nc(N/N=C1/C(=O)c3cc(Br)ccc3N1Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 1613908576 WCLWEFAYCXJCOR-HCWNGRAOSA-N 595.414 1.411 30 10 KDEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4ncccn4)CC3)cc2)c1 1858988064 ZNAROHNDMVKCFH-UHFFFAOYSA-N 519.587 1.541 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCO)c(CN3CCC4(CC3)OCCO4)cc2=O)sc2c1CCC2 1870324546 PDIUEPTXBBEWEB-UHFFFAOYSA-N 514.604 1.619 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423183 GVMSYGQVODKHSP-UHFFFAOYSA-N 591.566 1.998 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1CO 2282869899 JWBUQDLMORTCDL-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@@]1(CO)O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 1307243297 COBOGHRNRJTFBS-IKLSCMFCSA-N 608.766 1.417 30 10 KDEE CC(C)CC/N=C1/NC2=CC(=N[C@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)NCC2)N1 1616068129 JYKLAPQRVAIPAA-ZFJSRUIDSA-N 523.682 1.640 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3c(Br)ccc(O)c3C(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751636 AMPDTOASXAAKBY-ZDUSSCGKSA-N 617.413 1.495 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615363 XNJBHIJZXWMJHX-LJQANCHMSA-N 506.563 1.891 30 10 KDEE 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)[C@@H]24 2333115253 ZLLWLVCJZCJECL-SJBPXALFSA-N 546.569 1.073 30 10 KDEE O=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1 48524113 QSEFNMLCNXVMHI-UHFFFAOYSA-N 502.526 1.777 30 10 KDEE C=CCN1C(=O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)N=C1S 102584519 PXCZSJVVULHTFL-IYICPGQYSA-N 522.587 1.385 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204863974 HVINATMFSNDRES-HOCLYGCPSA-N 510.422 1.064 30 10 KDEE Cn1nnnc1SCc1cc(=O)c(OCc2ccc(C#N)cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870233132 XCPIXQOKXBOAQR-UHFFFAOYSA-N 523.600 1.810 30 10 KDEE CCCCCCCCCC(=O)N[C@H](COC(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@H](O)[C@H]1O)Cc1ccccc1 256830669 UADKHKLHAYUHAB-KNGAXBMTSA-N 654.739 1.424 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1084081729 MABANJRFDUWBRU-UHFFFAOYSA-N 515.552 1.981 30 10 KDEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@H](O)[C@]1(C)O 1848434481 HHSJXDOHAGHOKE-GKOFOLSZSA-N 734.925 1.393 30 10 KDEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1866869130 YYAXUNHLHZDVQD-NHCUHLMSSA-N 569.669 1.731 30 10 KDEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870560179 KLYTVVXZDCEQSR-UHFFFAOYSA-N 522.627 1.887 30 10 KDEE CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@H]1O 2112807385 WYMNEBYWXVOHGW-WGMJCADVSA-N 546.613 1.286 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cnn(C)c1)C2=O 1615246214 RYABOTQJGFGEST-CNBVEKPISA-N 567.986 1.923 30 10 KDEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699052 JEJZGZIPEBNMKA-DEOSSOPVSA-N 512.559 1.985 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836591 LZBQKXWVALBZGY-UKRRQHHQSA-N 503.452 1.232 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCS(=O)(=O)C1 2284051966 BNSRIMXUMKHTTQ-OAQYLSRUSA-N 500.448 1.746 30 10 KDEE CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O 100014662 KUFRQPKVAWMTJO-ZNLIFZFPSA-N 616.756 1.913 30 10 KDEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)cc1 1867474271 AUIAYPSSIGOTLQ-BDTNDASRSA-N 520.542 1.562 30 10 KDEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1892258236 ROGLBBXYQDVDEG-HXUWFJFHSA-N 513.580 1.417 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282492075 PPUFHCWINKUIHC-OAHLLOKOSA-N 501.480 1.877 30 10 KDEE C=CCn1c(=O)/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)NC[C@@H]1CCCO1 102963356 WHFTTZBYUPMORP-QOJYFNHSSA-N 550.622 1.743 30 10 KDEE C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)O 1565537170 INQIXVVMORTGSU-CWORUKNQSA-N 563.644 1.063 30 10 KDEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OC)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]1OC(C)=O 1848433325 IZTXESWLYZMWTG-CCINSEPQSA-N 695.715 1.119 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@H](C)O[C@@H](C)C3)cc2=O)nc1C 1870323494 UBOGYDNNVVRSTK-HOTGVXAUSA-N 520.608 1.575 30 10 KDEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875230325 ULUMJEZFXRWOPM-UHFFFAOYSA-N 512.592 1.856 30 10 KDEE CS/C(=N/S(=O)(=O)c1ccccc1)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108827073 BFTUEJZVKGKDSJ-AONGTCMCSA-N 577.655 1.911 30 10 KDEE C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O[C@@H]2CC[C@H](O)[C@@H](C)O2)[C@@]3(O)[C@@H](C)O1 257436181 HLNZYALGGXMQQC-ICOUDSFVSA-N 558.536 1.198 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504424053 GCZJISWOQOXTQV-UANXZCCBSA-N 578.548 1.657 30 10 KDEE biogenic CN1C(=O)C=C(N2CCC[C@@H](NC(=O)c3ccccc3C(=O)NCCO)C2)[C@H](Cc2ccccc2C#N)C1=O 1848436931 KIWTXWOIBYAOMS-QPPBQGQZSA-N 529.597 1.216 30 10 KDEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc4c(c3)C(=O)N(C)C4=O)CC2=O)cc1 1870150928 JSRCBIRWSCFQET-HNNXBMFYSA-N 527.497 1.533 30 10 KDEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 101783008 ROKTTYBIGUEETE-VHXPQNKSSA-N 506.650 1.687 30 10 KDEE CC/N=C(/O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CC/C(O)=N/CC/N=C(/O)Cc5ccc(N)cc5)cc4)nc32)[C@H](O)[C@@H]1O 328577360 YACZPSXUHHLMLM-REKFDVGBSA-N 674.763 2.329 30 10 KDEE in-vitro CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@@H](C)C[C@@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O 1078028652 RZPAKFUAFGMUPI-NUGKFOKQSA-N 687.868 1.909 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 2296169306 CHQBSLFHJFMPGK-OAQYLSRUSA-N 504.536 1.915 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897135 JTFQKIOAJFAHEE-MAZHCROVSA-N 502.826 1.658 30 10 KDEE O=C1Nc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 27712697 OURIKXWHMJZDHE-UFPCOPRLSA-N 507.801 1.344 30 10 KDEE in-vitro CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(CCOC)c3)[nH]2)cc1 253562947 DWGWCRDWACONIU-WSDLNYQXSA-N 535.656 1.855 30 10 KDEE O=C(O[C@@]1(C(=O)C(F)(F)F)[C@H](O)[C@H](O)[C@@H](O)[C@](OC(=O)C(F)(F)F)(C(=O)C(F)(F)F)[C@]1(OC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F 263589198 GJVBHVSAKGDNHE-XTRRKMOKSA-N 756.198 1.010 30 10 KDEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)c1 526694405 JFJQUTBJFUUQGW-UHFFFAOYSA-N 524.555 1.945 30 10 KDEE C=C[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)[C@H](c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@@H]1CCCN1 1307321044 RRKPZYIKFBDXNY-JGXMJGRVSA-N 561.683 1.607 30 10 KDEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)O 1565535820 LXGZVGMIWXLECK-IAELTWBDSA-N 664.818 1.940 30 10 KDEE CS(=O)(=O)O[C@H]1[C@@H](OS(C)(=O)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1OCc1ccccc1 1615012352 ILNRPGCZMNYOCF-GPHILITQSA-N 514.574 1.732 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3nccc(N4CCOCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890649281 SYFJOTGUVQIZAK-DQEYMECFSA-N 535.674 1.927 30 10 KDEE COCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891035784 PBMNBMBVGQENGX-UHFFFAOYSA-N 548.688 1.946 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 504379553 ZXEULDJSILFOED-MIQZZLSISA-N 517.575 1.522 30 10 KDEE CC(=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084195357 ZRMOKGMTHSRUBK-UHFFFAOYSA-N 503.589 1.310 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 1565536291 XZENBRVCUDCZHT-JLDHKNDUSA-N 587.666 1.456 30 10 KDEE CC(C)(C)OC(=O)N1CC(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)(C(N)=O)C1 2282332958 IRWVBNBGJOWKKT-UHFFFAOYSA-N 501.436 1.048 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282851437 BSSJKQKTXCTUJW-QZTJIDSGSA-N 520.417 1.082 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504470178 PEOYQIDGVZEQEY-LKYCPJJYSA-N 882.868 1.910 30 10 KDEE biogenic COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)cc(Br)c1O 606630591 XCFTYUKXCXBYKB-YDXHNCRUSA-N 539.387 1.142 30 10 KDEE COC(=O)C1=C(Nc2ccccc2)S/C(=C/c2ccccc2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1=O 1616057477 VXJLGOZYJQZGQX-BPBQNMAVSA-N 515.540 1.019 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282875738 TXCGNARBRPJEDN-HZPDHXFCSA-N 502.464 1.695 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 257373390 WBPYTXDJUQJLPQ-KQQWYVPZSA-N 916.112 1.834 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 605696864 YIVKGVGMDKWGAE-HABMDBSKSA-N 505.398 1.989 30 10 KDEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(N)=O)cc1OC 1874432807 YOGIBLMGFJRTQZ-RPPGKUMJSA-N 519.628 1.410 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O 2069402260 GTONGKBINDTWOM-SPGNFRSVSA-N 544.597 1.279 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2c(O)ccc3ccccc23)[C@@H](CO)O[C@H](O)CN=Cc2c(O)ccc3ccccc23)O[C@H](CO)[C@@H]1O 2297681253 UQDZTVYOULVNSL-OISTUGHHSA-N 692.718 1.394 30 10 KDEE CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=N[C@](C)(Cc3nc(Cn4c(=O)c5c(nc(N6CCC[C@@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)c3ccccc3N1)c(=O)n2C 205832503 CEWRYIAJQLCIAT-FRRWGCJUSA-N 945.106 1.982 30 10 KDEE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 616591354 WVTMNZAPPOMZST-NRQTUCFXSA-N 506.592 1.611 30 10 KDEE Cc1ccn(-c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH]n2)n1 1890777321 UHQNCXPWYCIZIB-BJKOFHAPSA-N 504.620 1.886 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)OCc1ccccc1 2267718889 ZQLUVTZHMMQSQO-NEWSRXKRSA-N 502.402 1.407 30 10 KDEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O 2297639304 JVAQUBFZUTVVMY-BCOYHPBASA-N 577.715 1.643 30 10 KDEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874210018 JNCBKSQYPAFSQS-YUBWEHNGSA-N 537.558 1.933 30 10 KDEE COC(=O)[C@@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O 105343108 IRQXZTBHNKVIRL-XXSFENSSSA-N 548.585 1.153 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 616430947 OQGOHWKEUWBKRH-DGOWZVPESA-N 740.708 1.333 30 10 KDEE C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](CO)O[C@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1OC(=O)/C(C)=C/CC[C@@](C)(O)C=C 1076500160 OIMUSOLEDHKDCV-MMJJERCASA-N 840.957 1.246 30 10 KDEE C=CCn1cc(OCC(=O)Nc2ccc(Br)cc2)c(=O)cc1CN1CCN(CCO)CC1 1870727094 FXVDFLUFPGVQEE-UHFFFAOYSA-N 505.413 1.924 30 10 KDEE COC(=O)[C@H]1O[C@H](OC(=Nc2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2081164403 YIVKGVGMDKWGAE-DIKXUDHVSA-N 505.398 1.989 30 10 KDEE COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 2112807090 GHQGIMVQZBRASK-HXGYOPNHSA-N 678.816 1.972 30 10 KDEE CC(=O)NCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)cc(Br)c1O 2330743858 GYMGUMKAESPDHC-UHFFFAOYSA-N 506.180 1.604 30 10 KDEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 20916998 YKBMCLHEBJOBLC-BHGWPJFGSA-N 512.577 1.675 30 10 KDEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12 197997035 BAVWXCNIABBHLQ-RBZQAINGSA-N 700.842 1.056 30 10 KDEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)c1 253573309 RGZXDWXEWCGGCP-FSJBWODESA-N 504.617 1.029 30 10 KDEE Cc1nc(S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267721093 FBOYCVFZHYUBTH-UHFFFAOYSA-N 504.418 1.763 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836590 LZBQKXWVALBZGY-HIFRSBDPSA-N 503.452 1.232 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284033722 CYJMKHFDOKEWAL-MRXNPFEDSA-N 500.448 1.698 30 10 KDEE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 100093661 UOXRPRZMAROFPH-OAOCPRPWSA-N 572.629 1.692 30 10 KDEE in-vitro CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 256068033 UPUKKDCTWWVPCJ-HKKSIRDLSA-N 586.612 1.483 30 10 KDEE COC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1=O 1772715424 VXJLGOZYJQZGQX-UNMYCDQJSA-N 515.540 1.019 30 10 KDEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699053 JEJZGZIPEBNMKA-XMMPIXPASA-N 512.559 1.985 30 10 KDEE C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(O)n2)cc1OC 34767449 ZXYOZTVFWYEBGE-UHFFFAOYSA-N 524.622 1.907 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)cc2)CC1 104435572 YKGSZTCMLHKBES-YDZHTSKRSA-N 575.633 1.531 30 10 KDEE CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)C=C[C@H](C)NC1=O)[C@@H](C)O 253907870 TYGJUQYJMIOZLZ-ZSVJIUJDSA-N 520.671 1.142 30 10 KDEE in-vitro CC(=O)N[C@H]1[C@@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 606443761 DUIATCQAKMZOAD-QFLFCSHESA-N 595.605 1.919 30 10 KDEE C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@@H]4CC[C@]3(C2)[C@H]1O 888088211 AQFATIOBERWBDY-ULAIKBNRSA-N 770.825 1.122 30 10 KDEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)cc1OC 1084364592 HQCRTOYEQJMFPU-UHFFFAOYSA-N 502.601 1.525 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@@]1(CO)O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1307243299 COBOGHRNRJTFBS-VJBAYYKQSA-N 608.766 1.417 30 10 KDEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871687988 SURNDXVNOUXBOZ-UHFFFAOYSA-N 511.608 1.914 30 10 KDEE O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O 72400480 ATYCFNRXENKXSE-XHNVNVPESA-N 567.709 1.673 30 10 KDEE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O 257466641 KQMZYOXOBSXMII-GXBGQURWSA-N 893.740 1.025 30 10 KDEE endogenous,in-man CC(C)(C)OC(=O)N1C[C@H]2[C@H](NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)CO[C@H]2C1 2282853064 YCRCBGXWGSBYIP-IMJJTQAJSA-N 500.448 1.960 30 10 KDEE CCCCCCCCCCCC(=O)OCCOC[C@@H](OCCO)[C@H]1OC[C@@H](OCCO)[C@@H]1OCCO 8552164 HMFKFHLTUCJZJO-VHCQPULKSA-N 522.676 1.998 30 10 KDEE endogenous,world C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@@H](O)[C@H](O)[C@@H]1O 72131313 ZRQRPEQSPFAAFS-WGNYYXNJSA-N 534.945 1.808 30 10 KDEE in-vitro CCOC(=O)NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084593458 HTYYTFFVYYFVDS-UHFFFAOYSA-N 513.584 1.946 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(=O)COC)C[C@H]2CC(C)C)nnc1-c1ccncc1 1615161709 OXDOQWYENIGJMW-NVGWLYTESA-N 648.827 1.884 30 10 KDEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868642593 NIKNMBNJEGBZHQ-VQTJNVASSA-N 514.691 1.700 30 10 KDEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282831287 HUIVRBHZUMJOHB-HUUCEWRRSA-N 502.468 1.349 30 10 KDEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)cc1 20914979 CQALUIZWMCGDMF-XMTZNVEYSA-N 518.625 1.951 30 10 KDEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c1OC 104459792 SCJXIMBUNHPDSU-KBKYJPHKSA-N 531.595 1.889 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866520 UOWWLSDXOURUNI-RDJZCZTQSA-N 524.449 1.454 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[nH]1 253574190 SGWYJVYLFSXEOC-FSJBWODESA-N 549.683 1.864 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O 575418634 ZRQRPEQSPFAAFS-UQUMJBAASA-N 534.945 1.808 30 10 KDEE COCCn1cc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cn1 1084401334 NDTLXNHDGCFGQK-UHFFFAOYSA-N 500.614 1.824 30 10 KDEE C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@@H]1NC(C)=O 77302517 IZTXESWLYZMWTG-ZNWRQMJDSA-N 695.715 1.119 30 10 KDEE in-vitro CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 306146636 LCOSSHYAIKTVFM-SOHJRMGBSA-N 690.860 1.582 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862576183 NZTWPAQZNQOYHP-XMMPIXPASA-N 511.575 1.949 30 10 KDEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111134 ZVIIBVGDQSNPBV-UHFFFAOYSA-N 523.849 1.861 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CNC(=O)OC(C)(C)C)C1 2282344529 LOGXGVQDJBPAGL-OAHLLOKOSA-N 501.480 1.877 30 10 KDEE COc1ccc(Br)cc1/C=N/Nc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)[nH]1 105380250 NGGKVARAMWKYOU-FBCYGCLPSA-N 506.346 1.447 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 1565536674 SDQKOBBVHBDGSU-YVHCSCRUSA-N 611.692 1.945 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CN3CCOCC3)cc2=O)nc1C 1870322919 DDNDKSHHANQAEM-OAHLLOKOSA-N 506.581 1.187 30 10 KDEE C=CCn1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc2c(N(CCOC)CCOC)ncnc21 1873593142 GZSOZIQMEUQAHM-UHFFFAOYSA-N 502.597 1.294 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1CCN1C(=O)CSC1=O 1870540411 YCWRJKOBZANSKA-IBGZPJMESA-N 504.609 1.392 30 10 KDEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873562861 WNXLDMAQTDQOFF-UHFFFAOYSA-N 505.583 1.648 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](C(=O)O)C1 2282847620 BIPABKBMIFELBF-AWEZNQCLSA-N 502.420 1.742 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297580355 QBILRDAMJUPXCX-FWWKSCFYSA-N 534.646 1.779 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866156 DBZMYBIVAUSBFN-JKSUJKDBSA-N 524.449 1.311 30 10 KDEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1084165627 XXYWCSONIIGWMW-UHFFFAOYSA-N 533.640 1.609 30 10 KDEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)c(=O)cc1CN(CCO)CCO 1870325123 NDGOSLLQDZKCNA-UHFFFAOYSA-N 522.624 1.416 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1CO 2282869897 JWBUQDLMORTCDL-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1 2296079858 ZBMKIAUSAXAXLE-JOCHJYFZSA-N 514.604 1.476 30 10 KDEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)N(C(=O)OCc3ccccc3)C(=O)[C@@H](N)CCCNC(N)=O)ccc12 111448189 ZATVQDQKRKDQOX-GOTSBHOMSA-N 622.683 1.403 30 10 KDEE C=C(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C[C@@H](O)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076499995 KISJFUMXCJBLJV-NOKVUHFJSA-N 664.833 1.574 30 10 KDEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748390 ZPPRZAMDPWQYLJ-FQEVSTJZSA-N 512.431 1.989 30 10 KDEE COCCN1CC(=O)C(c2nc(C)cs2)=C1NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1873710440 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 169308368 QRPHLEPFYLNRDA-NLGRAQRVSA-N 771.942 1.562 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282829690 IKCPTPQKBCIFJZ-RTWAWAEBSA-N 517.413 1.743 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1 2282853783 IZTWSLQOBRSUOH-SFHVURJKSA-N 520.417 1.035 30 10 KDEE CS(=O)(=O)N[C@@H](C#CCn1nnc2ccccc21)c1ccc([C@H](C#CCn2nnc3ccccc32)NS(C)(=O)=O)cc1 106691256 DVWLWRQLJOOCEM-ZEQRLZLVSA-N 602.702 1.764 30 10 KDEE COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@H]4C(=O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828358 WCPHBCQCWVAVDR-OWIZCSRTSA-N 688.723 1.873 30 10 KDEE CCCCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891577545 VSLUVVZLBZJJKC-UHFFFAOYSA-N 504.697 1.979 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H]2COC[C@@H]12 2282340016 AGBXXLURHBIZEQ-ARFHVFGLSA-N 500.448 1.960 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@@](C)(=O)C2CN(C(=O)OC(C)(C)C)C2)n1 2282494080 XCTUBXIGOCLJNE-YTTGMZPUSA-N 504.440 1.125 30 10 KDEE C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1 27720995 PIGKKMGHDBPLME-ZEQRLZLVSA-N 637.621 1.716 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068268 PBFNYICZPLIKGO-OLILMLBXSA-N 581.647 1.986 30 10 KDEE O=C(CCSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084219055 XSAAGWCNPCKETJ-UHFFFAOYSA-N 516.609 1.788 30 10 KDEE C=C1C[S@+](O)[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 1085917449 VSICTEOVOISODT-CEHUGVGESA-O 500.509 1.400 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928558 PHNALLVBRWCNNK-LJQANCHMSA-N 502.549 1.762 30 10 KDEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870378413 XBTBLLAXWMQMCQ-UHFFFAOYSA-N 500.559 1.822 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)cc1 1892025692 DVQMLOUPOGOXKV-UHFFFAOYSA-N 515.636 1.978 30 10 KDEE CC(C)[C@@H](NC(=O)CCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2049382431 OSYNANIXGPEZED-ZEJHZYDXSA-N 670.808 1.764 30 10 KDEE COC(=O)[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N)NC(=O)OCc1ccccc1 2258172787 JPRZXZVCSISEQX-QZTJIDSGSA-N 510.569 1.229 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCO)Cc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732699 QNRRRWCTBQALEQ-OAQYLSRUSA-N 518.570 1.365 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN3CCOCC3)cc2=O)nc1C 1870323149 JDOSQZLJBJDORD-UHFFFAOYSA-N 520.608 1.842 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1C[C@H]1CCCO1 1870428353 DAINFRPNGCICBQ-OAQYLSRUSA-N 507.595 1.695 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O 2069402257 GTONGKBINDTWOM-ROAOHCLASA-N 544.597 1.279 30 10 KDEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)sc1B1OC(C)(C)C(C)(C)O1 2282841000 RKCVVLLGPFPVQS-OAHLLOKOSA-N 502.464 1.958 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4ccc(C(=O)OC)cc4)n3)CC2)o1 20906094 WTOFIFBTYKASNM-FSJBWODESA-N 513.584 1.419 30 10 KDEE O=C(O)C1=C/C(=N/Nc2ccc(-c3ccc(N/N=C4\C=CC(=O)C(C(=O)O)=C4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C=CC1=O 162329776 ZEPZIHLVQWJSEI-OCHFTUDZSA-N 642.580 1.683 30 10 KDEE CCCCCC/C=C/CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 725389307 IJYZXEQPMZTSQX-CXFXNKNASA-N 584.640 1.858 30 10 KDEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1078027050 PQOVWWZVVIGRPP-HYLHDDMVSA-N 720.853 1.324 30 10 KDEE CC(=O)O[C@@H]1C(=O)[C@H]2[C@@](C)([C@H](O)C[C@H]3[C@@]4(C)[C@@H](O)OC[C@]23[C@@H](O)C[C@@H]4OC(C)=O)[C@]23O[C@H]2C[C@@H](c2ccoc2)[C@@]13C 1903860521 NAHTXVIXCMUDLF-FEWJJNFRSA-N 574.623 1.466 30 10 KDEE C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1 257402804 DBOVHQOUSDWAPQ-OSIBTVPJSA-N 586.546 1.057 30 10 KDEE CC(C)(CNC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O 607739500 NGECZSLVPXAILM-XACDMLORSA-N 564.676 1.173 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC 1069983994 QRPHLEPFYLNRDA-RTQBOFCRSA-N 771.942 1.562 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 1565537234 LRGJJVGQFYZUIF-KRQWQXORSA-N 563.669 1.820 30 10 KDEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1776001557 BNZRPTCUAOMSSH-MMXXICNNSA-N 678.861 1.284 30 10 KDEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150419932 OAERFPJORGBUOW-YTTGMZPUSA-N 638.743 1.919 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 936069751 QDAVFUSCCPXZTE-YGFUCUBVSA-N 918.128 1.627 30 10 KDEE in-man Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247875698 ASLRKZPADPFLMT-UHFFFAOYSA-N 533.460 1.925 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329557 ODORKHRRNPVCFS-UHFFFAOYSA-N 522.476 1.619 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=O)N3)CC1 72444588 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CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208076770 MSNMJHAZMYSVPI-PKOBYXMFSA-N 552.503 1.947 30 10 KDEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)c1C 253579549 ZUCDDQOFMLGCSY-FSJBWODESA-N 502.649 1.011 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@H]2O[C@H](C)/C=C/CCCCCCCCCCCC=O)[C@H](O)[C@@H](O)[C@@H]1O 256074774 VPRCGUTXCASMMQ-NABHAJHASA-N 662.770 1.203 30 10 KDEE CCOC1=C(N)n2c(s/c(=C\c3ccc(O)c(O)c3)c2=O)=C(OCC)[C@@H]1c1ccc(C#N)c(C#N)c1 1083992453 ATSQSNYYBISMRR-UYNZCYITSA-N 502.552 1.957 30 10 KDEE O=C(CCOCCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423363 QMYAJWPQBZZNHE-UHFFFAOYSA-N 547.513 1.982 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc1ccccc1 2243411841 BDGSSPAYGJUONK-UHFFFAOYSA-N 521.449 1.830 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@](CO)(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282840482 NLEIXSCTWQKBAX-FQEVSTJZSA-N 503.452 1.234 30 10 KDEE CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 2327751688 STWQNZVKSUTKEC-GOSISDBHSA-N 507.507 1.618 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)c(OC)cc2OC)[C@H](C#N)C(=O)N3)CC1 72444589 YHYWKPMSLAKUGE-KXBFYZLASA-N 511.535 1.799 30 10 KDEE CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 96095473 WLDUTYVSAGSKIV-FUEUKBNZSA-N 907.767 1.415 30 10 KDEE endogenous,in-man CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](C)NC(=O)c1ccccc1N)C(=O)N[C@H](C)/C(O)=N/Cc1ccc([N+](=O)[O-])cc1 204911130 FKJKLEYKQAMKQQ-PNCHPQGNSA-N 583.646 1.604 30 10 KDEE C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504185123 PZDNWKQLZIDBGZ-HZSJNKQNSA-N 555.580 1.704 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@]12C 1075982102 PVGNJOMTLWURNQ-UBHHCPHGSA-N 573.602 1.966 30 10 KDEE COc1cc(CNC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc(OC)c1 1083940054 SCNHIVUAKPPATL-UHFFFAOYSA-N 531.595 1.889 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863932202 KZQULBFQEDOCJF-HHHXNRCGSA-N 566.655 1.899 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H](C)O)c(CN(CC)CCO)cc2=O)nc1C 1870323150 JEYUAQPQKNKCLP-HNNXBMFYSA-N 508.597 1.169 30 10 KDEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(CCO)CC1 1870324179 YDVKJLUWMIEBAQ-UHFFFAOYSA-N 515.636 1.044 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)CCc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)CC2)CC1 1890432467 BSISYWFOPPSSKX-DEOSSOPVSA-N 533.739 1.441 30 10 KDEE COc1ccc(COc2ccc(/C=N/Nc3nnc(Sc4nc5c([nH]4)c(=O)n(C)c(=O)n5C)[nH]3)o2)cc1 104166333 SPKYGSRFPJDQNV-AUEPDCJTSA-N 523.535 1.856 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 253529947 ACCYCJOHUMRMMV-ADDCBJPHSA-N 820.926 1.696 30 10 KDEE endogenous,in-man C=CCO[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)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 575417183 OATHHXITQNGOMX-AUZAWHLRSA-N 652.646 1.511 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@@H](O)[C@H]1O 1775963070 JDYPYSSFCBOTCA-QPAKHFSYSA-N 701.701 1.401 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C(=O)OCC)c1C 1860761396 UGAVCTYFEAWKAG-UHFFFAOYSA-N 523.589 1.521 30 10 KDEE C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@H](O)/C=C(\C)C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 2069681962 ZVUKZMWLRYNENB-FCBMEPEYSA-N 528.639 1.043 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457385 HJIYHYAOLCDILG-CYBMUJFWSA-N 504.590 1.631 30 10 KDEE COC(=O)[C@@H]1O[C@H](OC(=Nc2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256113507 REVXPVUNZDHHOM-YFYQMDMQSA-N 535.424 1.997 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)OC 1076211984 YMAOVCHJQQZOOI-RMIXCPIBSA-N 549.661 1.848 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@H](CCC(N)=O)C(=O)O 1565535675 OIKRAKPYDRLIKA-DMDDKIRGSA-N 689.803 1.088 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 1870142415 BSHFAFPUDDUGHX-QGZVFWFLSA-N 528.573 1.834 30 10 KDEE CC(C)(C)OC(=O)NCC1(O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267703373 VHYITHKWUXZWEZ-UHFFFAOYSA-N 508.855 1.961 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@H]12 2282340746 JJXGKHRGWYBJAV-FVQBIDKESA-N 500.448 1.960 30 10 KDEE C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 33919216 STWQNZVKSUTKEC-CMPFEXHJSA-N 507.507 1.618 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CO)O[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 616584483 COBOGHRNRJTFBS-BYYRDPSPSA-N 608.766 1.417 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C(C)C)c4C)n3)CC2)o1 1084042820 MCDVQPKIHDUBCQ-UHFFFAOYSA-N 501.621 1.773 30 10 KDEE C=CCNC(=O)NC(=O)CS(=O)(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882492737 NWKQNINFUYDEJZ-FQEVSTJZSA-N 515.544 1.405 30 10 KDEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1892258235 ROGLBBXYQDVDEG-FQEVSTJZSA-N 513.580 1.417 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2112371741 ACCYCJOHUMRMMV-CLTKKWJHSA-N 820.926 1.696 30 10 KDEE CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 2296559532 NLPBTNXCATYLAT-JOCHJYFZSA-N 544.586 1.599 30 10 KDEE CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]23C)C1 2333230571 FYXDMSFPWCORTF-YYTNMUESSA-N 616.748 1.966 30 10 KDEE C=CCN1C(=O)/C(=C(/CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)N=C1O 102594797 GYACFQFRMFWJAG-QGBVPWCLSA-N 534.573 1.793 30 10 KDEE C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 504303424 HAZIQSRGUCLJBT-BINIQZRBSA-N 531.602 1.478 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 504638995 YFNSCKARIFNYIQ-XWWFIESDSA-N 589.638 1.323 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 1084568764 ISDGAEVHHGBOAS-UHFFFAOYSA-N 524.655 1.448 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc(OC)c1OC 1084612509 JHVFAHBUCXKJPM-UHFFFAOYSA-N 604.715 1.943 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N/Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1614069580 AEWMGXPPDBRKJB-NIVOBFNFSA-N 612.548 1.841 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 1848438321 QRPHLEPFYLNRDA-HNFUDEGZSA-N 771.942 1.562 30 10 KDEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nnnn1C 1870224019 XDTAKGVBMRALBF-GFCCVEGCSA-N 501.594 1.484 30 10 KDEE O=C(COC(=O)C1CCN(C=CC(=O)C(F)(F)F)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2042440399 RRAADONJVUPRLR-UHFFFAOYSA-N 533.525 1.546 30 10 KDEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@]6(C)CC[C@@H]53)C2)[C@@H]1O 2053639405 ULJZNLQMTRZTJF-LDKBEFJLSA-N 692.799 1.015 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](CO)C1 2282883908 HOISLIXLLLEKGW-GOEBONIOSA-N 502.464 1.944 30 10 KDEE CC(=O)O[C@H]1C[C@@H](O)[C@]23CO[C@H](O)[C@@]1(C)[C@H]2C[C@H](O)[C@@]1(C)[C@@H]3C(=O)[C@@H](OC(C)=O)[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]321 1079930063 NAHTXVIXCMUDLF-JJUWODMQSA-N 574.623 1.466 30 10 KDEE CC/C=C/[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2OC(C)=O 1615811085 AFWXQNFPAMXIOP-GZRPLANSSA-N 557.552 1.715 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(CC)CC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870632005 NMVWNWGWFGQXCB-UHFFFAOYSA-N 502.637 1.965 30 10 KDEE C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575415959 IZTXESWLYZMWTG-YUIJOCBPSA-N 695.715 1.119 30 10 KDEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4ccc(OCc5ccc(F)cc5)o4)n3)n2C)n(C)c1=O 1084552343 GKYUQQCEZNIAFV-UHFFFAOYSA-N 525.526 1.997 30 10 KDEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867652588 YHPONWSIKBUZMZ-VQTJNVASSA-N 508.556 1.908 30 10 KDEE COc1ccccc1NC(=O)[C@H](NN=C1C=CC(=NC(=O)c2ccc(CN(CN)CN)cc2CN)C=C1)C(C)=O 1933290640 QMZNMNLZBWBCHA-AREMUKBSSA-N 546.632 1.037 30 10 KDEE CC1=C[C@H]2O[C@H]3C[C@H](OC(=O)/C=C\C=C\[C@H](OCCC4=CC(=O)OC4)[C@H](C)O)[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1O 2112807384 WYMNEBYWXVOHGW-WCENMSBOSA-N 546.613 1.286 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]2C1 2282864430 FZDKUXLJLALAOR-JYJNAYRXSA-N 500.448 1.960 30 10 KDEE C[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCC[C@@H]1C#N 204809375 NVSWJKWHLUTHLP-CJFMBICVSA-N 597.724 1.919 30 10 KDEE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 504131708 JEECQCWWSTZDCK-BSHXYMSFSA-N 556.660 1.322 30 10 KDEE biogenic C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 616430949 OQGOHWKEUWBKRH-XHANSTHMSA-N 740.708 1.333 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2267714642 ZBQUWVNHHDXXBT-SFHVURJKSA-N 504.418 1.799 30 10 KDEE COC(=O)[C@@H]1O[C@@H](OC(=Nc2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2333258469 REVXPVUNZDHHOM-JAYZULETSA-N 535.424 1.997 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(O)nc(=O)n3C)c1 606630716 ZZLANDLFGBMGGR-HNNXBMFYSA-N 503.519 1.606 30 10 KDEE C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3S(=O)(=O)NC[C@@H](O)CN(C)[C@H]2C1 1616063807 WYWQVFOMMUGFJV-NWSQWKLXSA-N 516.620 1.274 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O 1775973845 ZRQRPEQSPFAAFS-MOGNJTFLSA-N 534.945 1.808 30 10 KDEE in-vitro CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCCCO)ccc1OCC(=O)N(CC)CC 1874435771 WRXARIFBXMGDMP-AFUMVMLFSA-N 506.629 1.917 30 10 KDEE C=CCO[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)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 503986303 OATHHXITQNGOMX-ITUVAUANSA-N 652.646 1.511 30 10 KDEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267359188 KJHPAIXYQKGNKN-UHFFFAOYSA-N 505.406 1.003 30 10 KDEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267709665 FYNIXLUWLYNGKV-UHFFFAOYSA-N 504.418 1.608 30 10 KDEE CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 2297745427 DLRJZZOAEAQZTB-VWLOTQADSA-N 512.588 1.051 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(OC(C)=O)[C@@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O 161785288 ZTFCUOCLNOPQOE-CMAIXMIISA-N 650.803 1.376 30 10 KDEE Cc1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1 1890847950 HJOZNMBOUJQBPX-RUZDIDTESA-N 502.681 1.407 30 10 KDEE COCCCn1c(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc2c(=O)n(C)c(=O)n(C)c21 1890887576 CVPVPGLALNYHEN-UHFFFAOYSA-N 506.481 1.906 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@@H](C(=O)N3CCSCC3)C2)[C@@H]1c1ccc(C#N)cc1 1892208661 FLIFXPWWGLEBMA-HJNYFJLDSA-N 502.662 1.755 30 10 KDEE CC(=O)N1CCC(N(C)[C@H]2C[C@H]3C(=O)NC4(CCN(Cc5cccc(C#N)c5)CC4)CC(=O)N3C2)CC1 2080409498 GTNQIEKQOAZJJW-DQEYMECFSA-N 506.651 1.325 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CSCCN(C(=O)OC(C)(C)C)C1 2282334324 ZVIUVPNJQSEWSF-AWEZNQCLSA-N 502.468 1.350 30 10 KDEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc([N+](=O)[O-])c1O 2322659990 QAXUMDJRSZWAPY-SNVBAGLBSA-N 502.303 1.434 30 10 KDEE C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1 3807145 PIGKKMGHDBPLME-RPWUZVMVSA-N 637.621 1.716 30 10 KDEE CCCCCCC[C@@H]1OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H]1C 253390025 GZSNCOSMKGVUER-SSNODSCZSA-N 595.782 1.706 30 10 KDEE biogenic CCCC[C@@H]1CC=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@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2C=CC(=O)O1 1857742248 MUAOHYJGHYFDSA-HCDCMDEYSA-N 707.814 1.290 30 10 KDEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 1874273449 FWEFNFABGMSEEO-ZJCNFCNTSA-N 503.541 1.532 30 10 KDEE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O 257397538 CNKJPHSEFDPYDB-SJYYKWRWSA-N 921.794 1.805 30 10 KDEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862617031 XJOZSWXYSRCUOR-JOCHJYFZSA-N 525.470 1.852 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1 2282328784 CSBNNLYWASXIDV-UHFFFAOYSA-N 516.429 1.799 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC 43569638 UWAHGIGEXYIXRH-IPMCVVNUSA-N 506.633 1.979 30 10 KDEE in-vitro N=C(NN=Cc1ccccc1O)c1nonc1NCNc1nonc1C(=N)NN=Cc1ccccc1O 254746909 NDDNJOIBDROFPF-UHFFFAOYSA-N 504.471 1.243 30 10 KDEE COCCn1cc(/C=N/Nc2nc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n[nH]2)cn1 59887316 QGBSLGYWTCPNGT-LSHDLFTRSA-N 517.620 1.037 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075835 WKQLIYGABMMPIR-WJOKGBTCSA-N 622.700 1.305 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150671283 RHEYHPACKVZWRD-DHGKCCLASA-N 630.387 1.842 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869062 LRFIVEPNIBYNDR-NVXWUHKLSA-N 524.449 1.454 30 10 KDEE C=C(CO[C@H]1[C@@H](NC(C)=O)[C@@H](OCC#Cc2ccc(O)c(C(=O)O)c2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]21)C(=O)O 1083524782 VLNZNINTOSNCAR-UMALJDHNSA-N 567.547 1.828 30 10 KDEE Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)C2)cc1 1890869662 CQMUNOICOHQGLC-XMMPIXPASA-N 516.708 1.654 30 10 KDEE CCOC1=C(N)n2c(s/c(=C\c3ccc(O)c(O)c3)c2=O)=C(OCC)[C@H]1c1ccc(C#N)c(C#N)c1 1083992452 ATSQSNYYBISMRR-PKZJLGKPSA-N 502.552 1.957 30 10 KDEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1C 1084067077 QSVIATHTYABDMM-UHFFFAOYSA-N 572.721 1.917 30 10 KDEE CN(C)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)CCO 1870324467 LSFXQMSLDFWWFW-UHFFFAOYSA-N 517.652 1.026 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282829689 IKCPTPQKBCIFJZ-NHCUHLMSSA-N 517.413 1.743 30 10 KDEE CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@@H]2C[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]34C=O)[C@@H]2[C@H]1C 504682330 UTOQJRUOJKYXEA-PTEAAKNWSA-N 899.125 1.656 30 10 KDEE biogenic Cn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 1084621071 RGAXLOAKRZISBE-UHFFFAOYSA-N 519.613 1.126 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)cc21 1858636419 GHVNIGTWPAEVTI-UHFFFAOYSA-N 500.533 1.695 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 1892074730 LVXDFZSREONOBE-UHFFFAOYSA-N 502.593 1.920 30 10 KDEE COC(=O)[C@@]12OC[C@]34[C@@H]([C@@H](OC(C)=O)[C@H]1OC(C)=O)[C@@]1(C)CC(=O)C(OC(C)=O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 2060314866 GHLQMCNLHRHSCF-JMWROSLQSA-N 646.642 1.664 30 10 KDEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)(C)C)cc1 2069656811 NRGOXURBVINXIF-DTHISRBOSA-N 803.932 1.681 30 10 KDEE C=C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CCCCCCCCC)C(C)C)[C@H](C)O)C(=O)O 2080442438 OTTGOJWFFBDWCR-KWKGRHMBSA-N 557.729 1.842 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)n3N)CC2)o1 20912012 RPVNGLSJWUJDMT-BHGWPJFGSA-N 530.663 1.214 30 10 KDEE O=C(CCSc1n[nH]c(NN=Cc2ccco2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084387924 PMHTYHZNGBNZTA-UHFFFAOYSA-N 505.582 1.986 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O 1848432788 FYQXODZRNSCOTR-ZJWHHUKSSA-N 726.816 1.667 30 10 KDEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)sc2c1 1866026546 QBEJORVSPZWHCL-UHFFFAOYSA-N 501.502 1.904 30 10 KDEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2267717105 XKAGYUKBSHLTSO-UHFFFAOYSA-N 504.418 1.608 30 10 KDEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33460108 JYJBLNAYIJZHBQ-ATVHPVEESA-N 505.622 1.692 30 10 KDEE CCOc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)ccc1O 109164142 VBRZRARJZRBKSA-ROCQKPIASA-N 508.535 1.424 30 10 KDEE CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@@H]2C[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]34C=O)[C@@H]2[C@@H]1C 504682325 UTOQJRUOJKYXEA-IGWIVFKOSA-N 899.125 1.656 30 10 KDEE biogenic COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc(OC)c1OC 1084360893 DPUFPBHMWLKNDV-UHFFFAOYSA-N 590.688 1.979 30 10 KDEE CCCCCCCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN(CCO)CCO)cc1=O 1870416721 MFTAOFVBASNYGL-UHFFFAOYSA-N 509.669 1.874 30 10 KDEE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2069406959 XSZIDEVOVHBEKJ-QZWVHRRXSA-N 802.967 1.814 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@H]1CO 2282341498 SWNIBPPENCYERP-GJZGRUSLSA-N 502.464 1.944 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4)[nH]3)cc2)CC1 20831773 ALMYGLGFAAHFSE-HZHRSRAPSA-N 514.637 1.918 30 10 KDEE CC(C)[C@H]1NC(=O)COc2ccc(cc2)C[C@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 1616091706 IEWVWAPEUNWZHD-IZJJXFGPSA-N 656.784 1.827 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)cc(C#N)c3)CN2C(=O)[C@H](C(C)C)NC1=O 1616108209 FBHYWNPGJGARKO-DTUUJROFSA-N 707.829 1.541 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@@H](O)[C@@H](O)[C@H]1O 1775973849 ZRQRPEQSPFAAFS-PHQLXWQESA-N 534.945 1.808 30 10 KDEE in-vitro N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)C1 1848436128 PSKAPWHLYYIXRO-PRKJDOMPSA-N 589.605 1.564 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O 2059544921 QTIJRGCLYYSKEU-ZRYYHZBOSA-N 690.784 1.732 30 10 KDEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 139694797 KUFRQPKVAWMTJO-IAJBQULOSA-N 616.756 1.913 30 10 KDEE CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H]1C[C@H](O)CCNC(=O)/C=C/[C@@H](C)NC1=O)[C@@H](C)O 257851751 LTJTUABPPHTTPQ-XEJBMJEWSA-N 524.703 1.590 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]([C@@H](O)[C@@H](O)CO)[C@H](C=O)NC(C)=O)C(N)=O)C(=O)O 1088577096 IKSJCVFYCIKDTB-MKGOLJLOSA-N 887.126 1.550 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565536161 MGIVKUYJIOWVDB-VRYMZIJUSA-N 589.682 1.248 30 10 KDEE N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2-c2ccc(CN3CCOCC3)cc2)c1 1616127712 JTQGMZXFMRDUJG-LWSSLDFYSA-N 517.546 2.000 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@@]5([C@H](O)CO)OCC/C(=C\C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@H]5O 2058916321 RCKHNABQBNIFRB-LLEASRAGSA-N 544.597 1.040 30 10 KDEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cc(OC)c(O)c(OC)c3)CC2=O)cc1 2325880629 VXQKQTDLUVLNRU-HNNXBMFYSA-N 526.575 1.990 30 10 KDEE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 42850983 WMZBAMYUOYXRSF-RIFKXWPOSA-N 542.581 1.290 30 10 KDEE biogenic,in-vitro C[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 1307321635 DKBATNLWMJZUHQ-VJBKHMKHSA-N 520.663 1.891 30 10 KDEE C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 1565537172 INQIXVVMORTGSU-QEZWAVFKSA-N 563.644 1.063 30 10 KDEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874336958 JBUMHLOQTLZDLZ-DKNGMTOASA-N 504.525 1.829 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)[C@H]1c1ccc(C#N)cc1 1890460529 AQTRWFIHIOCYOT-DHIUTWEWSA-N 524.647 1.134 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282331645 QDBWLLGSQGIXEZ-MRXNPFEDSA-N 501.480 1.877 30 10 KDEE CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Br 14770637 BRNWJFBQHUOJOQ-UHFFFAOYSA-N 500.400 1.937 30 10 KDEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 102486963 ZBMKIAUSAXAXLE-VFJWVMJUSA-N 514.604 1.476 30 10 KDEE C=CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S 102824737 FUWLGMZTRXXMNN-QRYYFKOISA-N 527.628 1.648 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792097 ZIPCYZHODWUAOF-UHFFFAOYSA-N 762.857 1.360 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3CCC(C(N)=O)CC3)cc2=O)nc1C 1870322842 ACEFOUDOYLMMFV-UHFFFAOYSA-N 517.608 1.691 30 10 KDEE CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(O)C(=O)C=C[C@H]3O[C@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)C=C[C@H]2C)[C@@H]1O 1933223677 KLGADJPDTCIJLO-GFXKICGXSA-N 700.819 1.458 30 10 KDEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20915715 YIECMDKQXKGXNV-YDZHTSKRSA-N 516.609 1.659 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](S/C(CCCC[S@@](C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77291199 RAKGKLGSLMTYBD-HCKAYSNTSA-N 525.598 1.139 30 10 KDEE in-vitro CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(=O)[C@H](CCCN=C(N)N)Nc1ccc([N+](=O)[O-])cc1 141402420 QQAMHXAMINMQBZ-GMAHTHKFSA-N 584.634 1.139 30 10 KDEE 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CC(=O)OC1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](CO[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848434117 LVZYHKOSUVMEKL-BFFVNARNSA-N 594.654 1.476 30 10 KDEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875229765 FGRVIAUPENGOBB-UHFFFAOYSA-N 533.618 1.629 30 10 KDEE COC(=O)[C@H]1O[C@H](OCC(=O)[C@@H]2CC[C@H]3[C@@H]2C[C@H](O)[C@H]2[C@@H]4CCC(=O)C=C4CC[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2084609004 YHBBVPPFLGHDFG-IFEHMSRISA-N 634.675 1.604 30 10 KDEE CC/C=C\[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1=C(C)C(=O)[C@@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2OC(C)=O 2085148115 AFWXQNFPAMXIOP-CFUBAWRHSA-N 557.552 1.715 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)[C@@H](S(C)(=O)=O)C1 2281805925 FOHDOGFYEMLLCI-KBPBESRZSA-N 501.436 1.205 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1 2282841891 YPOZDJOWADRYHD-BNGSBABLSA-N 517.417 1.240 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254710291 AEWMGXPPDBRKJB-VYTBTSRTSA-N 612.548 1.841 30 10 KDEE CN(CC(=O)N1CCC(CN(C)c2ncccc2C#N)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892287906 GIINECCAFQCKNC-UHFFFAOYSA-N 554.673 1.421 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2112371742 ACCYCJOHUMRMMV-DONGJWLKSA-N 820.926 1.696 30 10 KDEE C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1)c1ccc([N+](=O)[O-])cc1 33896829 IZEBJDNOADIAFK-BWJYWGHISA-N 521.534 1.926 30 10 KDEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868644022 VYXAXQTTZPJUHK-ZEQRLZLVSA-N 546.667 1.895 30 10 KDEE O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCOCCOCCOCCOCCOCCOCCO 2070301631 ZCAHYYUKLBROSC-UHFFFAOYSA-N 656.773 1.938 30 10 KDEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C=O)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2C3=C[C@]4(C)C[C@@H](OC4=O)[C@@]3(C)CC[C@@]21C 2080447502 OKCKUMNVFFQNFX-LGPAQOAWSA-N 820.926 1.696 30 10 KDEE C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S 2296697848 RTGJADOBLJYTDE-HNNXBMFYSA-N 513.601 1.258 30 10 KDEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)CC1=O 2327840262 FWEFNFABGMSEEO-CYBMUJFWSA-N 503.541 1.532 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccccc3C#N)CN2C(=O)[C@@H](C(C)C)NC1=O 1616091024 HGSWMJBUBQWEBJ-MKBAAGJNSA-N 689.839 1.402 30 10 KDEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267410549 LDMJPZABUXCZQA-MOPGFXCFSA-N 504.418 1.797 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 102563344 UJNSZHDLSCPXLJ-SADKCHQCSA-N 531.543 1.684 30 10 KDEE C=CCOC[C@H](O)Cn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(O)nc(=O)n2C 606630083 MNRDVWCHQYSKIT-QFIKJYRCSA-N 523.344 1.322 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)C=CC(C)=C[C@H]1CO 888087572 ASYTUEHNRQJLRY-GYAPHWCPSA-N 599.762 1.196 30 10 KDEE C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@H](CO)O[C@H](O[C@@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O 1076500154 OIMUSOLEDHKDCV-BIDGIYAKSA-N 840.957 1.246 30 10 KDEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632746 SOIAKSSUWXTGGT-UHFFFAOYSA-N 510.643 1.572 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@@H](CNC(=O)OCc2ccccc2)C1 2282836168 GSRZSYXZTYPKCZ-SFHVURJKSA-N 519.433 1.441 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CO 2282873720 PCJXISLAOISHJT-GOEBONIOSA-N 502.464 1.944 30 10 KDEE 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GOJONCAMVJUWGY-UHFFFAOYSA-N 559.634 1.826 30 10 KDEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCN(C)CC1 1870598449 HHBMKJZSPNHOCO-UHFFFAOYSA-N 506.607 1.597 30 10 KDEE CC(C)(C)OC(=O)NCC1(O)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828951 XJAWHARXAPQNEU-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856704 WYXJPEOCDQCOJL-INIZCTEOSA-N 501.480 1.877 30 10 KDEE COc1cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc(OC)c1OC 1870155205 BCCHJHIFYMPHMZ-UHFFFAOYSA-N 507.419 1.308 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)CC1 1890877664 LSEWPCRNEUWQKW-UHFFFAOYSA-N 502.681 1.733 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 2297746210 MZEJACXDQORJEC-JOCHJYFZSA-N 516.572 1.784 30 10 KDEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331565461 DGINUKCQBQHRQG-UHFFFAOYSA-N 506.629 1.645 30 10 KDEE CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360584019 LRVPOYFWFPJZHL-HNNXBMFYSA-N 502.464 1.944 30 10 KDEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1OC 21326924 KKVWUPLHQOMDHT-LSFURLLWSA-N 518.512 1.808 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@H]1O 1565535527 RZPAKFUAFGMUPI-FKHYETDOSA-N 687.868 1.909 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(=O)COC)C[C@@H]2CC(C)C)nnc1-c1ccncc1 1615161713 OXDOQWYENIGJMW-VZTVMPNDSA-N 648.827 1.884 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@H]3c3cccnc3)CC2)CC1 1890354396 NGWRMKJLXRZSMJ-IZZNHLLZSA-N 511.692 1.488 30 10 KDEE CCN1C(=O)[C@@]2(/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21 102572314 NCGRRUYNALHEQU-NJCFQMBCSA-N 513.572 1.526 30 10 KDEE C=C(C/C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(C)C 195883386 MPYXOYHSKAAPLW-NXIRUBHOSA-N 917.762 1.213 30 10 KDEE in-vitro CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(CCOC)c3)n2)cc1 1084051108 DWGWCRDWACONIU-UHFFFAOYSA-N 535.656 1.855 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3nccc(N4CCOCC4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890649287 SYFJOTGUVQIZAK-RPBOFIJWSA-N 535.674 1.927 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@@]1(CO)O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 2053577990 COBOGHRNRJTFBS-UIFQYPGESA-N 608.766 1.417 30 10 KDEE Cc1sc(C)c(S(=O)(=O)NCC2(O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870438 RZVZTYVKTYTVBW-UHFFFAOYSA-N 502.464 1.924 30 10 KDEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330794123 DOXJUWHKEFFHMA-UHFFFAOYSA-N 525.547 1.884 30 10 KDEE CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O[C@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C 256451739 WVTMNZAPPOMZST-YKRTZJHPSA-N 506.592 1.611 30 10 KDEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O 504641575 UOXRPRZMAROFPH-KCEAVUCWSA-N 572.629 1.692 30 10 KDEE biogenic N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CN3CCN(CCO)CC3)cc2=O)cc1 1870350787 WIYZUCVFRXPGRT-UHFFFAOYSA-N 511.604 1.104 30 10 KDEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870586381 VXHZCNJRSPLKFK-UHFFFAOYSA-N 503.581 1.267 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1CO 2282869900 JWBUQDLMORTCDL-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE C=C(C/C(C)=C/[C@H](O)C[C@H](C)C[C@@H]1CCC=CCCC[C@H](O)C=CCC[C@H](O)[C@H](O)C=CC(=O)O1)C[C@H](O)[C@H](O)C[C@H]1O[C@@H](C[C@@H](O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O 936069632 ZLGBCMITYMUWJS-UDAXOMHJSA-N 879.072 1.376 30 10 KDEE in-vitro C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2nc3ccccc3[nH]2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723847 FJBUXCDRPULDIF-HXUWFJFHSA-N 514.542 1.536 30 10 KDEE CCOC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN2CCOCC2)CC1 1870348391 WNDOGEIOFCLICO-UHFFFAOYSA-N 509.607 1.905 30 10 KDEE CC(C)[C@@H](NC(=O)CCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2049382430 OSYNANIXGPEZED-MEUHNNDBSA-N 670.808 1.764 30 10 KDEE Cc1cc(C)nc(N/C(=N/C(=S)NC[C@H]2CCCO2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1 14161219 MEOWRRXXXIIJPR-LJQANCHMSA-N 502.689 1.721 30 10 KDEE O=C(CCOCCOCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792088 XRVXTMUZEYCLIC-UHFFFAOYSA-N 561.591 1.860 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848183 KGWOEABVHUSFBX-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE C=C[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)[C@H](c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@H]1CCCN1 1307321045 RRKPZYIKFBDXNY-RKEZZTHUSA-N 561.683 1.607 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)nc1C 1858635122 DQPOZQKLPNCKLL-UHFFFAOYSA-N 524.621 1.757 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNc3nc[nH]c4ncnc3-4)C(=O)[C@@]12C 2297591147 JWBKHHFZMNONCO-VWLOTQADSA-N 504.503 1.888 30 10 KDEE COc1cc(Br)cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2329013459 VCSVFJYCMHKBIE-LBPRGKRZSA-N 511.402 1.939 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 606629618 CRCRLDYYPCFTIN-QOOAEOCLSA-N 506.563 1.891 30 10 KDEE C=CCO[C@H]1[C@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[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 1848433337 LREVFJBIKFYMNU-HITMJGSNSA-N 652.646 1.511 30 10 KDEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1866869132 YYAXUNHLHZDVQD-SFTDATJTSA-N 569.669 1.731 30 10 KDEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC(N)=O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254759343 UJXCDJJAUGTCCT-HSZRJFAPSA-N 544.589 1.175 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 261505414 WBPYTXDJUQJLPQ-YPSGBRFOSA-N 916.112 1.834 30 10 KDEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O 504170772 RESORBICGDCNNU-SSWYFHHMSA-N 533.618 1.704 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC 575133037 LMUKNGXVZWJANM-SQFWUMSHSA-N 541.711 1.237 30 10 KDEE biogenic CCc1nnc(CN(C(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)C(C)C)o1 1084449451 VPEARPCKVSNYNS-UHFFFAOYSA-N 501.573 1.699 30 10 KDEE C=CCn1c(C(=O)N(CCOC)CCOC)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231521 QSUIVYUVEZWMIF-UHFFFAOYSA-N 516.624 1.654 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)n1 2267469553 XJPQFVKDYKPPEU-UHFFFAOYSA-N 504.418 1.799 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282344524 LOGXGVQDJBPAGL-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@@H]12 2282882374 KTKQCWHBKKBRJG-IMJJTQAJSA-N 500.448 1.960 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CN(CC)CCN32)C1=O 102580859 HSLLIZFTLNWZCG-GJPUVDBCSA-N 549.588 1.191 30 10 KDEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)O 504170770 RESORBICGDCNNU-GFZWRZAMSA-N 533.618 1.704 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(N)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 504727824 LTFIGPABABPDBR-ZVDSAJDTSA-N 535.527 1.052 30 10 KDEE biogenic C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc3c(c2)OCO3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865721494 UBTLQPABMUHUAN-FQEVSTJZSA-N 518.526 1.389 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3Cc3ccccc3)CC2)CC1 1891111514 PGLWFSKBPJRFJL-UHFFFAOYSA-N 560.699 1.349 30 10 KDEE N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc12 2080954506 PRRJYKGUIAZQIJ-HNNXBMFYSA-N 543.483 1.491 30 10 KDEE Cc1ccc(OC[C@@H](O)Cn2c(NN=CC=Cc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2328616081 IWTAEMTXFZHXGU-INIZCTEOSA-N 523.506 1.794 30 10 KDEE COCCn1cc(/C=N/Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)cn1 59886935 IYUPDAIPSBWSNB-AUEPDCJTSA-N 500.585 1.788 30 10 KDEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc4c[nH]nc4c3)C2=O)n1 526694929 QAVJSPHEZZWKSY-UHFFFAOYSA-N 503.588 1.933 30 10 KDEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874435921 DOXJUWHKEFFHMA-RPPGKUMJSA-N 525.547 1.884 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865314 PSKFOTAPNFDOBX-OAHLLOKOSA-N 524.449 1.454 30 10 KDEE CC(=O)OC1(OC(C)=O)CC[C@@H]2[C@H]3C[C@H](CO[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 504231483 LVZYHKOSUVMEKL-RLVPPZBJSA-N 594.654 1.476 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O 1565538581 RESORBICGDCNNU-CWDDANIOSA-N 533.618 1.704 30 10 KDEE N#Cc1ccc(Nc2nc(N3CCN(c4ncccn4)CC3)nc(N3CCN(c4ncccn4)CC3)n2)cc1 1871730785 HAGMLQBEGBCYAN-UHFFFAOYSA-N 521.593 1.720 30 10 KDEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282313869 QVKXCTSOLCOABN-CABCVRRESA-N 502.464 1.862 30 10 KDEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231402 LRDOLBFIEOMNJZ-UHFFFAOYSA-N 511.608 1.224 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282849689 FQYXGZLMZPPZCR-RTBURBONSA-N 520.417 1.082 30 10 KDEE C=CCOC[C@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 2328615445 LXWMFGXUINXCCM-QGZVFWFLSA-N 517.384 1.831 30 10 KDEE C=C[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)[C@H](c1ccccc1)[C@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@H]1CCCN1 1307321046 RRKPZYIKFBDXNY-UGNOUECISA-N 561.683 1.607 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCc3ccccc3C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865731578 UORBVDRDWMRDBE-NRFANRHFSA-N 500.555 1.928 30 10 KDEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CN1CCN(CCO)CC1 1870390434 JAAATLKYVOBYLQ-UHFFFAOYSA-N 512.607 1.727 30 10 KDEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O 2297639306 JVAQUBFZUTVVMY-UQOCQBFSSA-N 577.715 1.643 30 10 KDEE OB1Nc2c(ncnc2-c2ccccc2B2OB3c4ccccc4-c4ncnc5c4N3B(O2)c2ccccc2-5)-c2ccccc21 2333240232 UJSSLUDYAHIVLK-UHFFFAOYSA-N 579.799 1.714 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc([N+](=O)[O-])c1O 21326972 MHDXHURDQGYACO-DNTJNYDQSA-N 503.457 1.699 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O 107194363 ZVAISTLFLDIJAR-XBXOGRTQSA-N 582.536 1.151 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@@H]5CCCN(C(=O)OCC=C)[C@@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@H](O)[C@H]1O 504333636 JDYPYSSFCBOTCA-AYYFJYJASA-N 701.701 1.401 30 10 KDEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526696693 KYWPZNAQZNARHX-UHFFFAOYSA-N 535.626 1.773 30 10 KDEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCO 1870324535 OMXVLUWEKJPLHN-UHFFFAOYSA-N 518.636 1.765 30 10 KDEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc([N+](=O)[O-])c1O 1873527214 QAXUMDJRSZWAPY-UTUJXRGNSA-N 502.303 1.434 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@@H]3c3cccnc3)CC2)CC1 1890424510 DURFXXSXKNXVGP-KAYWLYCHSA-N 525.719 1.878 30 10 KDEE CC(C)(C)OC(=O)N1CC(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2282504308 NAKCRPSTHUZHTF-UHFFFAOYSA-N 501.436 1.048 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1 20906164 MDGGEDHMMGSEQG-WSDLNYQXSA-N 503.566 1.806 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@H](O)[C@@H]1O 575625337 JDYPYSSFCBOTCA-ROSSQCQOSA-N 701.701 1.401 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 1565536294 XZENBRVCUDCZHT-RPFZOARFSA-N 587.666 1.456 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 1772716586 GTQCHJYVKDXMRU-XUAYCRIQSA-N 566.729 1.108 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226562 QTHXAKIXXXAPSK-KRWDZBQOSA-N 507.513 1.835 30 10 KDEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCS(=O)(=O)CCN1C(=O)OC(C)(C)C 2282599067 NRGWWWGBONQPSH-UHFFFAOYSA-N 501.436 1.773 30 10 KDEE Cc1cc(S(=O)(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842142 UEEMHRRJTJADET-UHFFFAOYSA-N 501.436 1.109 30 10 KDEE O=C1/C(=N\Nc2ccc(S(=O)(=O)O)c3ccccc23)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(O)c21 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1.898 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC(CCCC[S@](C)=O)=NO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1083132526 RAKGKLGSLMTYBD-WPNCGUSJSA-N 525.598 1.139 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CCC=CCCC1)ON1C(=O)CCC1=O 2049382248 OYCATQDGRIRBQD-QFIPXVFZSA-N 558.625 1.682 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267269406 DKCODVHJUAVXGP-HXUWFJFHSA-N 540.474 1.966 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282855918 KZENRWFQKQRTAI-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461343 JMMFAQZRESBODA-HNNXBMFYSA-N 521.690 1.188 30 10 KDEE CC(=O)Nc1ccc(S(=O)(=O)N/N=C2/C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 103726981 QHSXJGAGDAGAEC-WEMUOSSPSA-N 531.550 1.970 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)[C@@H](C#N)[C@H]3c2ccc(OC)c(OC)c2OC)C1 203567437 CCVKGIXARICIOP-UKPHBRMFSA-N 511.535 1.799 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(N(CC(N)=O)S(C)(=O)=O)c3)C(=O)[C@]12C 1615244185 ZPYMOZHRRIZIRR-AUEATDLBSA-N 569.592 1.932 30 10 KDEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874336953 JBUMHLOQTLZDLZ-BMZJSHLCSA-N 504.525 1.829 30 10 KDEE N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 102963828 CBFQVFKZHAGJGK-MWUPDRACSA-N 531.594 1.769 30 10 KDEE CC(=O)O[C@H]1CC[C@]2(COS(C)(=O)=O)[C@@H]3CC[C@@]4(C)[C@H]5CC[C@]4(OCC(=O)C5=O)[C@H]3CC[C@@]2(O)C1 261493225 GWOQPVNKQIGQQB-JZAQEUCHSA-N 512.621 1.939 30 10 KDEE COc1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1OC 1084436301 IKGUFDHIDQFAKS-UHFFFAOYSA-N 509.599 1.428 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4nc(O)oc4c3)CC2)nc1C 1858632663 XRKDCZJRSUEPFC-UHFFFAOYSA-N 521.577 1.586 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3Cc3ccccc3)CC2)CC1 1891134272 VEXLRRJZYUVPKC-UHFFFAOYSA-N 574.726 1.738 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075632 OWXZIHNAQVBVJV-ACSYHNTCSA-N 581.647 1.986 30 10 KDEE CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)ccc1O 107153962 ODIKIXPOTCQVLE-FLKNIFQJSA-N 508.535 1.722 30 10 KDEE CC(=O)N[C@@H]1C[C@@H](OS(C)(=O)=O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H]1OCc1ccccc1 198688787 MFTYEWSKBKVGDO-ODAXIHTASA-N 527.617 1.882 30 10 KDEE O=C(O)c1cccc(S(=O)(=O)ON2C(=O)c3cccc4cc(S(=O)(=O)N5CCOCC5)cc(c34)C2=O)c1 198696759 WOEMXYVIGZDUBU-UHFFFAOYSA-N 546.535 1.475 30 10 KDEE C=CCO[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)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]12 575417186 OATHHXITQNGOMX-UHZKFPNZSA-N 652.646 1.511 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@@]1(C)O 1083816648 BNZRPTCUAOMSSH-DUQFLBLGSA-N 678.861 1.284 30 10 KDEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccc(F)cc3)C[C@H]2C(=O)NC[C@H]2CCCO2)cc1 1088613315 YLRKLIHJRCCKSF-IRLDBZIGSA-N 515.567 1.900 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 1772723113 WSUXAIXMGIROAO-BJJJPODKSA-N 564.711 1.733 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCc2n[nH]c(=N)s2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870578709 XIDVRPHNUDXFHF-UHFFFAOYSA-N 516.649 1.755 30 10 KDEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325917975 JNCBKSQYPAFSQS-KRWDZBQOSA-N 537.558 1.933 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 40741424 GNZRKCZTDXRJOT-FXDLYQEPSA-N 525.510 1.111 30 10 KDEE in-vitro CS/C(=N\S(=O)(=O)c1ccccc1)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108827074 BFTUEJZVKGKDSJ-WSQROLEDSA-N 577.655 1.911 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1565537184 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CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CO 2282342175 DGBYATDCIDTRAR-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CC(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2283987585 LDHYQTFSYYDJSS-ZDUSSCGKSA-N 501.436 1.805 30 10 KDEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc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c2cccc(c2)OCC(=O)NCCCN(Cc2ccccc2C#N)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O 1616092315 SPJXLQWIHNCUSV-LUGQRUKGSA-N 648.805 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O=C(NCCOCCOCCOCCOCCOCCOCCOCCO)OCC1[C@H]2CCC#CCC[C@H]12 725417409 QAKSTTDFLICWMU-DQEYMECFSA-N 545.670 1.261 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084403643 HBEHGPOLSPBSKR-UHFFFAOYSA-N 506.618 1.244 30 10 KDEE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4N)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)ccc(O)c2C3=O)[C@H]1C(=O)OC 1848349908 GFEWKUPUJDGEKH-WUZCFZOISA-N 840.876 1.926 30 10 KDEE N#CCCN(CCN(CCC#N)C(=O)C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)C=Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 2053612692 LQTUHVVVZSOCPS-UHFFFAOYSA-N 724.862 1.940 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828178 JWSUJCFSNXUOAE-HZPDHXFCSA-N 502.826 1.898 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@]1(C)O 1083816651 BNZRPTCUAOMSSH-ZYPRCBCBSA-N 678.861 1.284 30 10 KDEE CCOc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2)ccc1O 2327754030 VBRZRARJZRBKSA-QGZVFWFLSA-N 508.535 1.424 30 10 KDEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@H]3O 101112657 VGXVKHPGBHVPMW-RYZVSIALSA-N 538.417 1.753 30 10 KDEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 1083903947 CQTBUZAXHPRZFF-UHFFFAOYSA-N 502.429 1.893 30 10 KDEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 1615811152 WZLJFFOIPJDGBU-RTCNIWKQSA-N 662.817 1.795 30 10 KDEE C=CCN(CC=C)c1nc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])n([C@H]2CCS(=O)(=O)C2)n1 1870005110 XJMJWHOLBVAKNY-AWEZNQCLSA-N 506.541 1.994 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075675 TVRGPKYONXGKAO-WJOKGBTCSA-N 624.716 1.529 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891675726 UWJRSISKYBJKAA-SANMLTNESA-N 561.705 1.787 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2267718890 ZQLUVTZHMMQSQO-NZSAHSFTSA-N 502.402 1.407 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sccc1B1OC(C)(C)C(C)(C)O1)C1CS(=O)(=O)C1 2284124589 GXPSHMAHFNDOIJ-MRXNPFEDSA-N 500.448 1.601 30 10 KDEE CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 20838044 ARUHUSKRHAVIHS-SRZZPIQSSA-N 519.613 1.219 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)O 575133023 IQSISHQRPPTNJD-XIKZECIYSA-N 704.887 1.885 30 10 KDEE biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3noc([C@@H]4CCC(=O)N4)n3)C(=O)[C@@]12C 2297591330 TVFBFQLXKAUZBR-VDBVYFBLSA-N 508.487 1.693 30 10 KDEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 104459027 DTOLIDOFMSQTLL-PCLIKHOPSA-N 544.663 1.888 30 10 KDEE COc1ccc(C=NNC(=N)c2nonc2NCNc2nonc2C(=N)NN=Cc2ccc(OC)c(OC)c2)cc1OC 254483004 MSVDMNFAKWVYDN-UHFFFAOYSA-N 592.577 1.867 30 10 KDEE N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 256111921 PSKAPWHLYYIXRO-HCSISSBHSA-N 589.605 1.564 30 10 KDEE C=C(Br)C(=O)Nc1ccc(NNC2=C3C(=O)C=C(S(=O)(=O)O)C=C3C=C/C2=N/C)c(S(=O)(=O)O)c1 606509289 RSUQILUTWAACRS-JCMHNJIXSA-N 585.414 1.872 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 885164225 WBPYTXDJUQJLPQ-LPZRINPKSA-N 916.112 1.834 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)OC 1076217593 UDHORHSGYFBIQZ-GZPUQUHOSA-N 547.645 1.624 30 10 KDEE O=C1CCC(c2ccccc2)=C1CC(=O)N1C[C@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@@H]2C1 1616091641 HJHUCEYFOBOHOY-RCZVLFRGSA-N 528.569 1.798 30 10 KDEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(C)C 1868808736 DYKFFJKFQYVRAO-DNQXCXABSA-N 502.681 1.951 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)Cn3nc(-c4ccc(OC)c(OC)c4)ccc3=O)CC2)CC1 1890741261 YNBJLFGSILLOPR-UHFFFAOYSA-N 537.661 1.576 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(S(=O)(=O)N(C)C)CC2)[C@@H]1c1ccc(C#N)cc1 1892071940 LSIPCIPJJIZCAS-VXKWHMMOSA-N 507.682 1.586 30 10 KDEE C=CCOC[C@@H](O)Cn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(O)nc(=O)n2C 606630085 MNRDVWCHQYSKIT-WHQXGRPESA-N 523.344 1.322 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@H](O)[C@H]1O 1775963071 JDYPYSSFCBOTCA-WTYBOLNJSA-N 701.701 1.401 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281938374 NBHMRVSWKJSICK-KCQAQPDRSA-N 502.826 1.772 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284033721 CYJMKHFDOKEWAL-INIZCTEOSA-N 500.448 1.698 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@@H](O)[C@H]3[C@@]2(C)CC1 2297639024 RNKPFHSABYHPJW-PXGMHMHNSA-N 586.686 1.209 30 10 KDEE COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@@H]4[C@]13C 110422306 SZIDPCXTWHHMAY-GUQGSQSISA-N 516.543 1.063 30 10 KDEE biogenic CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)cc2)CC1 1084438809 JJBLZDLMTJAEPE-UHFFFAOYSA-N 559.634 1.826 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(O)cc4)n3)cc2)CC1 1084598476 BYIVBCWBOWBMAJ-UHFFFAOYSA-N 530.636 1.623 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110829 KLSGCIHBRIGOCU-UHFFFAOYSA-N 534.401 1.116 30 10 KDEE C=CCNC(=O)c1nc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(OCC)cc3)CC2)cs1 1891545816 GBQDTSFMVLMQKF-UHFFFAOYSA-N 519.591 1.944 30 10 KDEE CC(C)(C)OC(=O)NCCN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282346614 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N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)CN3C(=O)c4ccccc4C3=O)cc2)c1 1858668533 KLAFRCGRVPEMFB-UHFFFAOYSA-N 517.523 1.981 30 10 KDEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)O[C@H](C)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2042778877 CSVNMGCNZRUZHN-MVENNTCRSA-N 694.815 1.143 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 2278539246 IOOGQGQSDCXJCF-KRWDZBQOSA-N 505.406 1.194 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)n1 2282496619 DUBDZZPXZAFWMK-GOSISDBHSA-N 520.417 1.035 30 10 KDEE CC(C)(C)OC(=O)N1CC2(C[C@H](O)CN2S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282864099 ZBIRTDFXRISPKQ-HNNXBMFYSA-N 500.448 1.792 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O 101255643 VUIHOFONJHXOQE-IWZBWCBGSA-N 527.684 1.148 30 10 KDEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1 108076811 GEIARGIYRPNJDK-SADKCHQCSA-N 500.577 1.086 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866127 DBZMYBIVAUSBFN-HZPDHXFCSA-N 524.449 1.311 30 10 KDEE C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](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]1NC(C)=O 575417940 NBQDYBIWAKPLIA-LUKSUISVSA-N 914.911 1.079 30 10 KDEE in-vitro CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]1O 583653016 ISABAHOXJQMRQU-RZGVBEOTSA-N 907.907 1.422 30 10 KDEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084046502 VZZGLWCVPGUWPV-UHFFFAOYSA-N 511.436 1.682 30 10 KDEE COc1cc([N+](=O)[O-])cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 1873527302 TUAXJZMMONBODT-UTUJXRGNSA-N 502.303 1.434 30 10 KDEE Cc1nc(S(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267707576 SYLNQWTWHIQJPX-UHFFFAOYSA-N 504.418 1.575 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCc1csc(NC(=O)OC(C)(C)C)n1 2282322706 PYPXTTUPTLVAQZ-UHFFFAOYSA-N 500.412 1.396 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2359266665 NBHMRVSWKJSICK-NFAWXSAZSA-N 502.826 1.772 30 10 KDEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581183 LGJOIVKBEGHIQA-BWCSHVCUSA-N 581.578 1.610 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)[C@H]1c1ccc(C#N)cc1 1890641174 FDHCEWBBBUVZHJ-FTJBHMTQSA-N 535.674 1.927 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)CCS(=O)(=O)C1 2284066490 VBXKHBDBTFSGJA-NRFANRHFSA-N 500.448 1.746 30 10 KDEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(CCO)c3C)n2)cc(OC)c1OC 59887748 JFXIQXGLNYMJEG-LSHDLFTRSA-N 504.573 1.813 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 106382306 YOUWVNCQJOMMEU-JYOCDDHESA-N 585.414 1.829 30 10 KDEE C=CCN1C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)N=C1S 229230963 ZUZULGMRLSCVOD-XOQYZJNISA-N 507.572 1.472 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](S/C(CCCC[S@](C)=O)=N\O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575232319 RAKGKLGSLMTYBD-BERKWRJDSA-N 525.598 1.139 30 10 KDEE C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](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]1NC(C)=O 575417941 NBQDYBIWAKPLIA-SCIOYTHTSA-N 914.911 1.079 30 10 KDEE in-vitro CC(C)CC/N=C1/NC2=CC(=N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC2)N1 952969519 JYKLAPQRVAIPAA-NGYIFUPDSA-N 523.682 1.640 30 10 KDEE COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4C(=O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828360 WCPHBCQCWVAVDR-RYGFRNFASA-N 688.723 1.873 30 10 KDEE 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COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 104457761 JELWDNDCEBYOPP-WGOQTCKBSA-N 588.672 1.366 30 10 KDEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)CC1 1890700144 WFZQBFKDPUIABS-UHFFFAOYSA-N 500.665 1.333 30 10 KDEE CC(=O)N[C@H](CSC[C@]1(O)C(=O)C2=C(O)[C@@]3(C)[C@H](C=C[C@H]4[C@@H](O)[C@@H](C)CC[C@H]43)[C@@](C)(O)C2=C[C@@H]1C)C(=O)O 2112807153 KQRKODXHCDRGSI-LZUQEZJGSA-N 549.686 1.977 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 2267374511 SQLFOIUBTLSTPN-UHFFFAOYSA-N 504.418 1.799 30 10 KDEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 2297471824 UEOWMRCJIMMKLF-HNNXBMFYSA-N 500.460 1.152 30 10 KDEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@@H]4CC=C5[C@@H](C[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 1615811146 WZLJFFOIPJDGBU-BDBSYUOMSA-N 662.817 1.795 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2ccc(O)c3ccccc23)[C@H](CO)O[C@H](O)CN=Cc2ccc(O)c3ccccc23)O[C@H](CO)[C@@H]1O 2297731017 OLPZZBWHABRAJU-QZTRYRPESA-N 692.718 1.394 30 10 KDEE CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 2327751689 STWQNZVKSUTKEC-SFHVURJKSA-N 507.507 1.618 30 10 KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 257552129 UEDMLPVUDFCAQM-MSIWXRRDSA-N 542.581 1.290 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C)C(=O)NCC(C)(C)[C@H](O)C(=O)O 607737570 MTBFHORQMJSTRY-XTUMPLRMSA-N 690.831 1.841 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150671286 RHEYHPACKVZWRD-XGFWRYKXSA-N 630.387 1.842 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084643341 HIRRLBTWUCFROO-UHFFFAOYSA-N 592.616 1.625 30 10 KDEE 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CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282352046 JLVWFPZBHVMJNR-KFWWJZLASA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)NCCCOCCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505390 CNGXVJDQNOLGRS-UHFFFAOYSA-N 505.468 1.793 30 10 KDEE CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CN2S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282864102 ZBIRTDFXRISPKQ-OAHLLOKOSA-N 500.448 1.792 30 10 KDEE C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21 101132789 WVDGVSPKVCRKLP-RLBWVDARSA-N 510.644 1.326 30 10 KDEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)c1 107122222 CMCPPIUFBBQVMN-LLXCYVELSA-N 507.507 1.536 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 504667933 NJJWZRQSHUHLLX-ZVDSAJDTSA-N 536.511 1.652 30 10 KDEE biogenic C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)N3CCOCC3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1614389242 WGAKHEOSQYLNLY-OOABSTIBSA-N 504.653 1.904 30 10 KDEE 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KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C 575417787 UEDMLPVUDFCAQM-SDIZBHQFSA-N 542.581 1.290 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 1565536073 KGNLUKFGQZPFST-FXHVVPGJSA-N 591.654 1.547 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4cc(OC)ccc4OC)CC3)cc21 1858632467 NQVWXWCPIBLUMH-UHFFFAOYSA-N 515.588 1.804 30 10 KDEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 2297475452 UEOWMRCJIMMKLF-OAHLLOKOSA-N 500.460 1.152 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@@H]1C)C2=O 2297633232 UFCSWSIEXCTGEA-ZTMYXEJLSA-N 646.118 1.933 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075612 PGIDNVXZKRVROF-WJOKGBTCSA-N 624.716 1.529 30 10 KDEE CCC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N2CCOCC2)n1 1084555174 CZBZQGSRQLAFEH-UHFFFAOYSA-N 528.935 1.945 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(F)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713477 AGTVPVVRWIVRDG-HXUWFJFHSA-N 506.534 1.841 30 10 KDEE COc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 1870159054 CNLNCVNUFBMPFJ-GOSISDBHSA-N 500.563 1.891 30 10 KDEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nnnn1C 1870223808 MNSZGWDXUUFKSR-UHFFFAOYSA-N 501.594 1.750 30 10 KDEE C=C[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@@H]21 2053487625 DBOVHQOUSDWAPQ-IBRPNCTBSA-N 586.546 1.057 30 10 KDEE COC(=O)[C@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)NC(=O)OCc1ccccc1 2258152774 JPRZXZVCSISEQX-ROUUACIJSA-N 510.569 1.229 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2281805927 FOHDOGFYEMLLCI-UONOGXRCSA-N 501.436 1.205 30 10 KDEE C[C@]1(CO)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2333295711 WBQVRPYEEYUEBQ-OUTSPFQTSA-N 838.941 1.218 30 10 KDEE O=C(CSc1n[nH]c(N/N=C/c2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20906792 SBLFKKDRAMRYOO-LPYMAVHISA-N 517.593 1.708 30 10 KDEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 33931323 XCFRISOKBAUZES-LLXCYVELSA-N 507.507 1.536 30 10 KDEE O=C(N[C@@H](O)[C@H](O)NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)F 105414451 QBWFLSRZJHUPAD-LWMBPPNESA-N 516.138 1.385 30 10 KDEE Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 1565531838 HTDWURKTYZHNCE-BRZMCGBDSA-N 503.584 1.916 30 10 KDEE C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2c(N3CCN(CCO)CC3)ncnc21 1873661568 YNOZJVWPXYCGKB-UHFFFAOYSA-N 504.639 1.736 30 10 KDEE CN1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282333809 SXEKPUPOPJHOCN-INIZCTEOSA-N 501.480 1.877 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@H]2CSCCN(C(=O)OC(C)(C)C)C2)n1 2282836338 IPGYFSRDSWAXSG-CQSZACIVSA-N 502.468 1.350 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150671281 RHEYHPACKVZWRD-RYMFRWLXSA-N 630.387 1.842 30 10 KDEE CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 169292553 KUFRQPKVAWMTJO-XUSWZVSNSA-N 616.756 1.913 30 10 KDEE in-man CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@@H]1C(=O)N[C@H](c1cc[n+]2n1CCC[C@H]2C(=O)O)[C@H](C)CC 256011770 XRVWEWLMRRABGU-JVKFEPQXSA-O 549.693 1.986 30 10 KDEE CC(=O)O[C@@H]1C[C@H](O)[C@@]23CO[C@H](O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 276935217 NAHTXVIXCMUDLF-CBRNTUCOSA-N 574.623 1.466 30 10 KDEE biogenic,in-vitro CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862743490 YTDQINAAGRFHIL-FQEVSTJZSA-N 512.431 1.989 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890641175 FDHCEWBBBUVZHJ-IZZNHLLZSA-N 535.674 1.927 30 10 KDEE CC=C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@H]2C=CC(C)=O)N3[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2069385265 WJIXKXVKQDQVFT-YFPPSUGHSA-N 510.587 1.320 30 10 KDEE COC(=O)[C@@H](CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N)NC(=O)OCc1ccccc1 2258172789 JPRZXZVCSISEQX-ZWKOTPCHSA-N 510.569 1.229 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CO 2282342177 DGBYATDCIDTRAR-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE COC(=O)[C@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77303466 REVXPVUNZDHHOM-IBTTXDHFSA-N 535.424 1.997 30 10 KDEE in-vitro CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O 253609146 BXSULSOCJNTUJS-VFIYETDMSA-N 541.704 1.576 30 10 KDEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1O 1084204259 IXOFTRFDZPPGFL-UHFFFAOYSA-N 560.662 1.632 30 10 KDEE C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3c(C)cccn3c2=O)SC1=S 2296697734 FUWLGMZTRXXMNN-MRXNPFEDSA-N 527.628 1.648 30 10 KDEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426153 NDZBHGDPIQUYEH-KRWDZBQOSA-N 517.677 1.543 30 10 KDEE CCCCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)C=C[C@H](C)NC1=O)[C@@H](C)O 725391753 UHXDSKADPILIPT-DJAVJQDTSA-N 548.725 1.922 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)NCc3nc(C)no3)C(=O)[C@]12C 1075952359 PSXWHZUTDZIFIA-ZGWRVGINSA-N 510.503 1.556 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)cc1 1084250125 DQOCTCHVHOJNFI-UHFFFAOYSA-N 521.629 1.085 30 10 KDEE NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869933630 KWKSQOYUJLHTAU-HXUWFJFHSA-N 516.576 1.439 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)CC2)CC1 1890950458 GKAKGTPOLUCUIZ-UHFFFAOYSA-N 504.697 1.979 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CO)C1 2282862540 DYRJVKWXECKIJJ-GJZGRUSLSA-N 502.464 1.944 30 10 KDEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254489880 KSYCFIDVYWXGAZ-UHFFFAOYSA-N 522.630 1.298 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H]3CCCO3)c(CN(C)CCO)cc2=O)nc1C 1870322900 CPNGVSPKADCJMT-SFHVURJKSA-N 520.608 1.577 30 10 KDEE CCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(CCO)CC2)n1 1871509854 KUXPPNFQOHVLBL-UHFFFAOYSA-N 506.677 1.571 30 10 KDEE C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]43C)(C2)[C@H]1OC(=O)CC(=O)O 2069568563 IQHYZCRCIMPSRN-HRJGJMLQSA-N 566.644 1.295 30 10 KDEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426069 JYJBLNAYIJZHBQ-UHFFFAOYSA-N 505.622 1.692 30 10 KDEE CCCCCCCCCC(=O)N[C@H](COC(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n2ccc(O)nc2=O)[C@@H](O)[C@H]1O)Cc1ccccc1 256830672 UADKHKLHAYUHAB-PBSZENBHSA-N 654.739 1.424 30 10 KDEE CO[C@H]1C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@@](C)(O)C(=O)C=C[C@H]3O[C@H]3[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)C=C[C@H]2C)[C@@H]1O 1933223679 KLGADJPDTCIJLO-RVMZXHMKSA-N 700.819 1.458 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1870143386 KBUPAXGKNDPTLO-UHFFFAOYSA-N 524.607 1.834 30 10 KDEE CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@@H]3CC[C@@H]4[C@H](C3)O[C@@]3(C[C@H](OC(=O)/C=C/c5ccccc5)[C@H](C)CO3)[C@@]43CO3)O[C@H](C)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](C)[C@H]1O 1933288713 VOTNXJVGRXZYOA-CWHBMABESA-N 804.839 1.313 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1 2282840541 HRFWFHVQDATKCT-UHFFFAOYSA-N 517.417 1.194 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 253573772 RUTLXSZHYQJOTB-YDZHTSKRSA-N 547.667 1.572 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC 575133069 ZXSDZRVDIZJAGZ-ZVHDCOROSA-N 704.887 1.670 30 10 KDEE C[C@H]1C[C@H](O)[C@@]2(O)O[C@H]3C[C@]4(C=O)[C@H](CC[C@H]5[C@H]4CC[C@@]4(C)[C@](O)(C6=CC(=O)OC6)CC[C@@]54O)C[C@@H]3O[C@H]2O1 1076497479 ZROMRLOBUYCHGL-FLPFDDNNSA-N 548.629 1.116 30 10 KDEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@H](NC(=O)c2cccs2)[C@H]1O 1616173684 MJBXTURYBZQBOG-GPQLQYNLSA-N 542.614 1.040 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=[S@@](C)(=O)C1CN(C(=O)OC(C)(C)C)C1 2282864911 NAEYYVVEWJGVCD-YTTGMZPUSA-N 504.440 1.125 30 10 KDEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870812322 RUUAUMXEMDZBAN-UHFFFAOYSA-N 504.590 1.368 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@H](C(=O)N3CCSCC3)C2)[C@@H]1c1ccc(C#N)cc1 1892208659 FLIFXPWWGLEBMA-BVSLBCMMSA-N 502.662 1.755 30 10 KDEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457599 RHDVIIRYLKLWKN-INIZCTEOSA-N 564.711 1.733 30 10 KDEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)ccc1O 2327754142 HVRHQUQMUKBTPQ-QGZVFWFLSA-N 508.535 1.342 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)[C@H]1c1ccc(C#N)cc1 1890641589 XFYQVDHVQMEXAI-FTJBHMTQSA-N 535.674 1.927 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247909935 HISLBJJQEAMKSF-UHFFFAOYSA-N 523.440 1.867 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@](C)(=O)C2CN(C(=O)OC(C)(C)C)C2)n1 2282494079 XCTUBXIGOCLJNE-JGCGQSQUSA-N 504.440 1.125 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2282846507 KUSXRPIGBCQMKI-INIZCTEOSA-N 532.350 1.855 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 102553616 ARDOAFDJGUJQAH-VFJWVMJUSA-N 516.572 1.784 30 10 KDEE CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@@H]2C[C@]3(C)[C@H](CC[C@@H]4[C@]5(C=O)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C 253505324 UTOQJRUOJKYXEA-HXYCNGOSSA-N 899.125 1.656 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 575231243 BNZRPTCUAOMSSH-ODAIQDDHSA-N 678.861 1.284 30 10 KDEE in-vitro C=C(C/C(C)=C/[C@H](O)C[C@H](C)C[C@@H]1CCC=CCCC[C@H](O)C=CCC[C@H](O)[C@H](O)C=CC(=O)O1)C[C@H](O)[C@H](O)C[C@H]1O[C@@H](C[C@H](O)CCO)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H]1O 936069631 ZLGBCMITYMUWJS-SECPMUSOSA-N 879.072 1.376 30 10 KDEE in-vitro CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3cc(F)cc(C#N)c3)CN2C(=O)[C@@H](C(C)C)NC1=O 1616108213 FBHYWNPGJGARKO-VCHOIETJSA-N 707.829 1.541 30 10 KDEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870641455 YYQJVDTUOQQYIG-UHFFFAOYSA-N 504.591 1.850 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2267570267 ACDWBKQVTXOPSM-FQEVSTJZSA-N 540.474 1.966 30 10 KDEE CC(C)(C)OC(=O)N1CC2(C[C@@H](O)CN2S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870259 PIKPDDCDUSBHBT-CQSZACIVSA-N 500.448 1.792 30 10 KDEE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2283972315 DGJDPOVJKGYZHC-CYBMUJFWSA-N 503.452 1.387 30 10 KDEE CC1=C(CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@H]3[C@H]4[C@H](CC[C@@]23C)[C@@]2(C)C(=O)C=CCC2=C[C@@H]4O)C1 2333230568 FYXDMSFPWCORTF-CJYLXWQPSA-N 616.748 1.966 30 10 KDEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254815468 BOMNCVREXADBLY-UHFFFAOYSA-N 593.709 1.740 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(C#N)c3)CN2C(=O)[C@@H](C(C)C)NC1=O 1615710984 RAQBBTIMUHVYIE-IQEQWHAESA-N 689.839 1.402 30 10 KDEE O=C(CCCCCN1C[C@@H](O)[C@@H](O)C[C@@]2(O)N/C(=N/CCC[C@H](NC(=O)OCc3ccccc3)C(=O)O)N=C12)OCc1ccccc1 1848437664 FCHDYFFUPKZEAS-IULAASEQSA-N 653.733 1.924 30 10 KDEE CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 195755502 IJFLXRCJWPKGKJ-LXIXEQKWSA-N 965.847 1.556 30 10 KDEE endogenous,in-man CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccccc1C)c1ccc([N+](=O)[O-])cc1 254769752 BRAOTGYZRHVQIQ-IBGZPJMESA-N 521.534 1.926 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 575417077 PSKAPWHLYYIXRO-FLCDKTNPSA-N 589.605 1.564 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@H](CS)C(=O)O 1565535654 JDNGDIDURZRTFM-ZUUUNLDTSA-N 664.818 1.753 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792027 HCAZCCPLHFREKB-UHFFFAOYSA-N 781.856 1.943 30 10 KDEE C#CC(CO)(CO)NC(=O)c1cc(I)cc(I)c1I 2274536543 QAQZGWAMZBKHCH-UHFFFAOYSA-N 596.928 1.587 30 10 KDEE Cc1cc(S(=O)(=O)NC2(C(=O)O)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282838618 RNZXTBHRGNVKHC-UHFFFAOYSA-N 502.420 1.708 30 10 KDEE C=C[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)[C@H](c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@@H]1CCCN1 141358286 RRKPZYIKFBDXNY-MJIZVHQCSA-N 561.683 1.607 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(N)=O)C(=O)O 504217207 CGAKIHUDGZMGAF-CLYRBNHPSA-N 560.644 1.587 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084084632 AWHRPOQQCCLEML-UHFFFAOYSA-N 508.571 1.709 30 10 KDEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 1858678486 YGNTUKIPVCDPBU-UHFFFAOYSA-N 513.557 1.646 30 10 KDEE CCn1nnc2c(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)ncnc21 1891019682 QYFPYNCXQPSBTH-FCHUYYIVSA-N 519.635 1.855 30 10 KDEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2102365840 IHSXYIZWNQEFQY-UHFFFAOYSA-N 500.386 1.840 30 10 KDEE N#Cc1ccc(S(=O)(=O)Nc2c(I)ncnc2I)cn1 2177526911 WYVPRIZUDIWWGI-UHFFFAOYSA-N 513.058 1.753 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282511614 CMNXHGCOBCBKSQ-CVEARBPZSA-N 500.448 1.810 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 102556294 GVALGVQMSRJZTF-AGGMBTAESA-N 502.545 1.481 30 10 KDEE Cc1ccc(-n2c(=O)/c(=C/c3ccc4c(c3)OCO4)s/c2=C(\C#N)C(=O)NCCN2CCOCC2)c(C)c1 102963984 HFXCJOHWLLHIMS-YEXGYYLQSA-N 532.622 1.196 30 10 KDEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)C(C)C)o1 104460282 YLMJPJDSDGQKAF-YSURURNPSA-N 533.615 1.938 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 256068035 UPUKKDCTWWVPCJ-QSKLRZQQSA-N 586.612 1.483 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCO)Cc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732698 QNRRRWCTBQALEQ-NRFANRHFSA-N 518.570 1.365 30 10 KDEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(OC)c1OC 1873527170 NZAAJLOKBRCLAS-RVQTXVGNSA-N 501.359 1.837 30 10 KDEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)CC1 1892385359 PLCCPJSZCZSGDI-UHFFFAOYSA-N 504.638 1.976 30 10 KDEE Cc1nc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267474345 SQLGNNPHKMEUDY-GOSISDBHSA-N 504.418 1.717 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 2296103281 ZTPJQJYDHCRVEX-NRFANRHFSA-N 503.577 1.674 30 10 KDEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc3C2=O)c(OC)c1OC 2297475458 WHXJYHQMSFMAEO-INIZCTEOSA-N 514.487 1.542 30 10 KDEE CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O)NC(C)=O 2333111998 MVKSJJXQJVKQHP-RITNPWDASA-N 583.741 1.753 30 10 KDEE C#CCOc1cn(CCCN2CCCC2=O)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870558566 FYOAJOXOLAGLJH-UHFFFAOYSA-N 506.603 1.919 30 10 KDEE CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1 2058730257 UPBUGICUKQIKTJ-MCWBMYHLSA-N 502.604 1.725 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CS(=O)(=O)C1 2284041822 TYZGIXBRPKFQRN-MRXNPFEDSA-N 500.448 1.601 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068358 RGKYVKCDZKIMKV-SSEXGKCCSA-N 594.690 1.924 30 10 KDEE O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2/C1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12 135953492 KBXPFAMZTAAOQS-XDOYNYLZSA-N 538.537 1.992 30 10 KDEE in-vitro CO[C@H]1/C=C/C=C(\C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 169372472 XYFFWTYOFPSZRM-DZGLYLBBSA-N 545.633 1.721 30 10 KDEE investigational CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076498649 QKEJRKXVLGOJMB-MKUBBUHFSA-N 718.837 1.449 30 10 KDEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1 1890411485 HQOLBSLEGZRJST-HSZRJFAPSA-N 519.712 1.051 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](CO)C1 2282883907 HOISLIXLLLEKGW-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397562 ACLLYNFNEBGLJN-QGZVFWFLSA-N 505.500 1.978 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 110954734 MZEJACXDQORJEC-RKKARLDVSA-N 516.572 1.784 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 306146635 LCOSSHYAIKTVFM-OYRDCCHBSA-N 690.860 1.582 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)C1 575417072 PSKAPWHLYYIXRO-ALZAMJHVSA-N 589.605 1.564 30 10 KDEE CC(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 725416525 VUWQDBVUAUCVJP-YUTHHGDRSA-N 660.801 1.763 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(Sc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)n[nH]1 1084527937 SKJKZZVMGHEERG-UHFFFAOYSA-N 562.620 1.006 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 2296154453 ARDOAFDJGUJQAH-QFIPXVFZSA-N 516.572 1.784 30 10 KDEE COC(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330971328 UIDLJWRXENHWSR-LJQANCHMSA-N 505.597 1.997 30 10 KDEE CCCCCCCCCC(=O)N[C@H](COC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Cc1ccccc1 150356280 UADKHKLHAYUHAB-XAFWJTJLSA-N 654.739 1.012 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1OC(C)=O 150371198 RHEYHPACKVZWRD-IKOXMDCHSA-N 630.387 1.842 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nccs2)n1N 253570967 OIGGUEYHWDILNI-DHRITJCHSA-N 539.651 1.956 30 10 KDEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O 526694279 IJMLPOZFSHROOZ-UHFFFAOYSA-N 545.643 1.689 30 10 KDEE O=C(N=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)C2(F)F)c(O)n1)C(F)(F)F 1848440122 SSXWZOWTTJBDOO-UEYSZJFGSA-N 631.200 1.808 30 10 KDEE N#Cc1ccc(COc2cn(CCN3CCOCC3)c(CN3CCN(c4ncccn4)CC3)cc2=O)cc1 1870348465 ZEOKMTPELILFQN-UHFFFAOYSA-N 515.618 1.743 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1890876513 JESIKFYWNQQUIA-DEOSSOPVSA-N 523.099 1.752 30 10 KDEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@@H]53)C2)[C@@H]1O 2053639407 ULJZNLQMTRZTJF-ZCJYHLDESA-N 692.799 1.015 30 10 KDEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2267708169 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CCOC(=O)c1sc(C2=C(N)N(CCc3ccc(S(N)(=O)=O)cc3)CC2=O)nc1C(F)(F)F 1872796205 PPGTZEBBBRTUND-UHFFFAOYSA-N 504.512 1.741 30 10 KDEE C=CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(N(CCOC)CCOC)ncnc21 1873595493 FQWQDXLVYOGXEO-UHFFFAOYSA-N 516.624 1.336 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)[C@@H]1c1ccc(C#N)cc1 1890641591 XFYQVDHVQMEXAI-UIOOFZCWSA-N 535.674 1.927 30 10 KDEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267712320 VIUPOHZYRLCUTI-OALUTQOASA-N 504.418 1.797 30 10 KDEE CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/Cc1cccnc1)N2 1615691823 CFFGFGIAQORMQV-CYSDGLOUSA-N 544.660 1.190 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOCC)c(CN3CC(O)C3)cc2=O)nc1C 1870323195 KYNKWPKPJQLROU-UHFFFAOYSA-N 520.608 1.577 30 10 KDEE CC(C)(C)OC(=O)N1CC(O)(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282495042 GUASKKLJTUOIII-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCNc2ccn([C@@H]3C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c(=O)n2)c(F)c1F 211684116 PJVRYRLWHIOPMH-NRPADANISA-N 727.307 1.575 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC2=CC(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504327052 PCIKOXAOUDWGHD-SMQFJCFBSA-N 504.444 1.049 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 1084433519 FLQKFZVUVWIYSA-UHFFFAOYSA-N 508.406 1.737 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863931929 DZNCVFOCKQFCDP-VWLOTQADSA-N 538.601 1.703 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(=O)OCC)CC2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865725062 FQHSZWIQJOBCHN-IBGZPJMESA-N 524.574 1.145 30 10 KDEE Brc1ccc([B-]23OC4C5O[B-]6(c7ccc(Br)cc7)O[C@H]4C(O2)[C@H](O6)[C@@H]5O3)cc1 2059889153 KCTHZABDCXFRJQ-KIMRRKBVSA-N 507.736 1.583 30 10 KDEE C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC 2086889518 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COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1O 1874210037 JYMIUVCQKXIQKK-HOPNPLPASA-N 510.576 1.977 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@@]5([C@H](O)CO)OCC/C(=C\C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@@H]5O 2058916323 RCKHNABQBNIFRB-OIHRJNMWSA-N 544.597 1.040 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=S2(=O)CCN(C(=O)OC(C)(C)C)CC2)n1 2282489888 IBXUAPKFXNKXNX-UHFFFAOYSA-N 504.440 1.127 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615362 XNJBHIJZXWMJHX-IBGZPJMESA-N 506.563 1.891 30 10 KDEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 104459897 KNAZUPXRIHHAIQ-UVHMKAGCSA-N 545.622 1.932 30 10 KDEE Cc1oc2cc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 206906172 WQAZKJPNBIDRNL-SFHVURJKSA-N 524.530 1.541 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 575409295 YOUWVNCQJOMMEU-SOYYSZRWSA-N 585.414 1.829 30 10 KDEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)CC2)o1 1084379584 GZRCYCGQKXXFJR-UHFFFAOYSA-N 500.545 1.677 30 10 KDEE C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O 1616149759 LABWQTNVUKYYIP-SSGPMDNTSA-N 582.731 1.398 30 10 KDEE C#CCNC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C2=O 2080453429 LYOHQDNDDYXNFO-JCYRPKCISA-N 555.639 1.449 30 10 KDEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)NC(=O)OC(C)(C)C 2282849955 JCTDLUZSMOXDOL-RZQXLCLMSA-N 506.456 1.419 30 10 KDEE COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc2C1=O 2297473036 USMQMJBGKHKWGA-HNNXBMFYSA-N 501.444 1.752 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)cc1 20832544 JFLPYWUUMCICQE-KEBDBYFISA-N 506.526 1.633 30 10 KDEE O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 59500562 BSWHHDFEBLKULZ-JCMHNJIXSA-N 520.524 1.807 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc(OC)c1OC 1083919387 ILXHHNSVQOCPFH-UHFFFAOYSA-N 515.552 1.966 30 10 KDEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O 1861514706 DMKMJOQMBGHKAE-HSZRJFAPSA-N 507.543 1.888 30 10 KDEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1870812352 SVOCLXXFOQVZMS-UHFFFAOYSA-N 508.556 1.947 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 2037828957 BTWCWPYILQZEJE-MEHILHDOSA-N 738.736 1.973 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CO)O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 2053577989 COBOGHRNRJTFBS-PHRUOUHMSA-N 608.766 1.417 30 10 KDEE CC(C)(C)OC(=O)N1CC(CCO)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282859678 PALTYGAIBYPCCP-UHFFFAOYSA-N 502.464 1.945 30 10 KDEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 33468078 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CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(O)=C1C2=O 150323344 JEECQCWWSTZDCK-WRHOQJEPSA-N 556.660 1.322 30 10 KDEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H](C(=O)O)C1 215685542 QCWZKSPRYSUAPZ-ROUUACIJSA-N 533.435 1.427 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565535993 HBQDVVGLWGQNCP-NJTGTYPHSA-N 613.708 1.736 30 10 KDEE COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848435818 REVXPVUNZDHHOM-SFEXAFDASA-N 535.424 1.997 30 10 KDEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1CCN(CCO)CC1 1870429382 XOMCMNBLCNEBEY-UHFFFAOYSA-N 521.014 1.832 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1O 2282879777 YYHWDYCEAYUTSK-FVQBIDKESA-N 502.464 1.990 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075824 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CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068263 YJNDXRVHSFFUAX-LJAQVGFWSA-N 582.679 1.758 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)cc1 102556284 GVALGVQMSRJZTF-SADKCHQCSA-N 502.545 1.481 30 10 KDEE C=C(C)C(=O)OC[C@@H](O)CN(C[C@H](O)COC(=O)C(=C)C)C[C@H]1CCC[C@@H](CN(C[C@H](O)COC(=O)C(=C)C)C[C@@H](O)COC(=O)C(=C)C)C1 150351270 PIOFJVSXOWAERH-AAWHSFAPSA-N 710.862 1.318 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504745764 REVXPVUNZDHHOM-XJDYPSEBSA-N 535.424 1.997 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N 1084031308 UNJMYVYIGSAWKQ-UHFFFAOYSA-N 513.506 1.873 30 10 KDEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)(C)C)cc1 2079467627 FROVIXFLHMSAQR-ISMBDAAJSA-N 980.144 1.748 30 10 KDEE CC(C)(C)OC(=O)N1CCOC[C@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282841157 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MNRDVWCHQYSKIT-GFCCVEGCSA-N 523.344 1.322 30 10 KDEE O=C(c1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20618117 CBWYABGWSZXQFK-KNQAVFIVSA-N 514.629 1.863 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(N/N=C(\C)c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 109135506 BXKTVXAUDRUJAX-WJGWSCHNSA-N 508.535 1.424 30 10 KDEE CC(=O)O[C@@H]1C(=O)[C@H]2[C@@](C)([C@H](O)C[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]23CO[C@H]4O)[C@]23O[C@H]2C[C@H](c2ccoc2)[C@@]13C 1903860523 NAHTXVIXCMUDLF-IHSASHFISA-N 574.623 1.466 30 10 KDEE C=CCOC[C@@H](O)Cn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(O)nc(=O)n2C 2328616126 MNRDVWCHQYSKIT-LBPRGKRZSA-N 523.344 1.322 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)[C@@H](C#N)[C@H]3c2cc(OC)c(OC)cc2OC)C1 203567488 SLIGAQDUIGAGPD-FRIZHTMISA-N 511.535 1.799 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869044 LRFIVEPNIBYNDR-WBVHZDCISA-N 524.449 1.454 30 10 KDEE CC(C)[C@H](N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1 217465118 UONSUVRMDLGHNI-BDTNDASRSA-N 546.673 1.510 30 10 KDEE CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 504256556 WLDUTYVSAGSKIV-KKYTWOBLSA-N 907.767 1.415 30 10 KDEE biogenic CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)[C@H](O)C(=O)O 1565536887 RVKXSEZVPIPQIO-VREIJOQHSA-N 591.698 1.701 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21 1858635601 LHCGVNCCEZGMJN-UHFFFAOYSA-N 512.588 1.746 30 10 KDEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1861608300 LOVLMIADEBNMDM-KNQAVFIVSA-N 507.543 1.781 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3CCN(CCO)CC3)cc2=O)nc1C 1870323079 GSDLWTCTXBULGU-UHFFFAOYSA-N 519.624 1.103 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1 2297639023 RNKPFHSABYHPJW-ONRWMHLPSA-N 586.686 1.209 30 10 KDEE CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 135625282 PQZVBIJEPVKNOZ-PCLZMVHQSA-N 504.620 1.709 30 10 KDEE Cc1nc(I)c(NS(=O)(=O)N2CC[C@@H](C#N)C2)c(I)n1 2178371270 LBNMHBJGJWKPPV-ZETCQYMHSA-N 519.106 1.496 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)[C@H](O)C1 2282828179 JWSUJCFSNXUOAE-JKSUJKDBSA-N 502.826 1.898 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282834076 OVMWJLKGLUAFNP-QHCPKHFHSA-N 519.433 1.584 30 10 KDEE Cc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 106083345 BNPXEZLNLSOQSA-VFJWVMJUSA-N 517.604 1.982 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2267465719 QXGAANGJCMSZOU-UHFFFAOYSA-N 562.498 1.892 30 10 KDEE CC(C)(C)OC(=O)N1CC(CO)(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282416849 BQQODHFZAAZUSV-UHFFFAOYSA-N 502.464 1.696 30 10 KDEE CC(C)=NNc1nonc1-c1nonc1-c1nonc1NCCNc1nonc1-c1nonc1-c1nonc1NN=C(C)C 2295355924 XZWSDMUHPUOXFX-UHFFFAOYSA-N 608.500 1.792 30 10 KDEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 1084113878 RSLLGOUBRPBRQB-UHFFFAOYSA-N 502.429 1.893 30 10 KDEE CC(C)OCC/N=C1/NC2=CC(=N[C@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC2)N1 1616091946 RTKJUBOTPVLMBQ-BPUDTRNYSA-N 539.681 1.019 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267705276 GSNZWWCIGQFJPP-QFIPXVFZSA-N 505.406 1.194 30 10 KDEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854574 UAOVFSACYSGQEY-LSDHHAIUSA-N 502.468 1.349 30 10 KDEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(C)=O 56870918 HJFSOLRPKRHPEE-VIEJJRQOSA-N 503.677 1.926 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 256111930 PSKAPWHLYYIXRO-WWEQYPGESA-N 589.605 1.564 30 10 KDEE CC(C)(C)OC(=O)N1CC(O)(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282495109 HUDNAEZVQBXSFN-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE COc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 20258863 DWDKOEJMFRLCTL-ZZKIFARHSA-N 502.483 1.684 30 10 KDEE C#CCOc1cn(CCN2CCOCC2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871004596 NPSIYHCZNMWIBO-UHFFFAOYSA-N 509.651 1.876 30 10 KDEE Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)C2)cc1 1890869661 CQMUNOICOHQGLC-DEOSSOPVSA-N 516.708 1.654 30 10 KDEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)c1 1892258081 IWQHVWAKEJEABJ-HXUWFJFHSA-N 527.603 1.022 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 1911531068 GNZRKCZTDXRJOT-YBJOCHLSSA-N 525.510 1.111 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@@H]1CO 2282853785 JBTUGVHTAUTAID-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3C#N)CN2C(=O)[C@H](C(C)C)NC1=O 952856493 HGSWMJBUBQWEBJ-LAWSTRCHSA-N 689.839 1.402 30 10 KDEE Cc1nn(-c2ccc(F)cc2)c(C)c1C/N=C1/NC2=CC(=NCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC2)N1 952969115 HULHONDTEBLLPM-HFJWLAOPSA-N 579.681 1.515 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 1565536075 KGNLUKFGQZPFST-GDMIZNKNSA-N 591.654 1.547 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(C#N)cc3)CN2C(=O)[C@@H](C(C)C)NC1=O 1615702742 CWPGCBFXNZREHE-IQEQWHAESA-N 689.839 1.402 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 1772716584 GTQCHJYVKDXMRU-QMQZXPJCSA-N 566.729 1.108 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC(=O)/C=C(C)/C=C/[C@]2(O)C(C)=CC(=O)CC2(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848436844 GOUHKXITLFXWDL-NFRHYVJKSA-N 594.610 1.792 30 10 KDEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(C)C 1868808734 DYKFFJKFQYVRAO-BJKOFHAPSA-N 502.681 1.951 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2281962961 GMJYSLJTXVEENK-ZBFHGGJFSA-N 500.448 1.810 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)[C@H](S(C)(=O)=O)C1 2282606871 SWABKHSVASDCCX-ZIAGYGMSSA-N 501.436 1.205 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2N)cc1 20913561 OCUHSNQGNSLODW-LGJNPRDNSA-N 513.580 1.693 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O 504068893 ZVAISTLFLDIJAR-DLOJOWTKSA-N 582.536 1.151 30 10 KDEE biogenic C=CCN(CC=C)c1nc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004912 PJGNAFOFAGJVCY-QGZVFWFLSA-N 508.626 1.042 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=[S@@]1(=O)CC[C@@H](NC(=O)OC(C)(C)C)C1 2282849039 VSTQNRAEPFXDHX-RZQXLCLMSA-N 504.440 1.173 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)[nH]1 253567206 JVWKIFZXWRHYJT-VULFUBBASA-N 576.647 1.017 30 10 KDEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 1084437767 YKBMCLHEBJOBLC-UHFFFAOYSA-N 512.577 1.675 30 10 KDEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4cc(Br)cc(Br)c4O)n3)n2C)n(C)c1=O 1084566029 OZPGKPNTAXBCEA-UHFFFAOYSA-N 585.242 1.917 30 10 KDEE CCOC(=O)COc1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1OC 1772724906 SZGOWOIDGPVGLM-UHFFFAOYSA-N 549.605 1.211 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN3CCOCC3)c(CN(C)C)cc2=O)nc1C 1870323371 OAWPULZAMSWFRJ-UHFFFAOYSA-N 519.624 1.367 30 10 KDEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874210017 JNCBKSQYPAFSQS-HOPNPLPASA-N 537.558 1.933 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]2C1 2282874173 WQCHFXRDXXYMQU-BPUTZDHNSA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)N1CC(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)(S(C)(=O)=O)C1 2379800301 KEEJOJHWRWHGEH-UHFFFAOYSA-N 500.448 1.698 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 253578288 YDQCLHYNUNLEBX-BUVRLJJBSA-N 561.694 1.962 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCN3CCOCC3)c(CSCCO)cc2=O)sc2c1CCC2 1870223832 NSIMPAUKLYYKAJ-UHFFFAOYSA-N 518.661 1.845 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@H](C)O[C@H](C)C3)cc2=O)nc1C 1870323496 UBOGYDNNVVRSTK-IYBDPMFKSA-N 520.608 1.575 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891290990 NYNLNTLHVXEYPB-UHFFFAOYSA-N 578.776 1.621 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OC 2297718158 UDHORHSGYFBIQZ-GCBBFFOUSA-N 547.645 1.624 30 10 KDEE C[C@@H](CC(=O)[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@]45C[C@]35CC[C@@]12C 2043717396 BGRYOVBFCLQICL-KLTRFLJLSA-N 664.833 1.853 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2csc(B3OC(C)(C)C(C)(C)O3)c2)[C@H](S(C)(=O)=O)C1 2282631154 SAZYDJPPPGOKLN-HUUCEWRRSA-N 500.448 1.810 30 10 KDEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C)NC(=O)OC(C)(C)C 2282859754 QENLRUROWKUYFR-RZQXLCLMSA-N 506.456 1.419 30 10 KDEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc(Br)c1O 2327751622 VNTBFGCDNOVYDL-OAHLLOKOSA-N 573.404 1.796 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615288 MTTFRGXYVNQCCM-SFHVURJKSA-N 508.535 1.293 30 10 KDEE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 169622497 HQANBZHVWIDNQZ-GMHMEAMDSA-N 963.831 1.765 30 10 KDEE endogenous,in-man C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 504379552 ZXEULDJSILFOED-FXFVOWFOSA-N 517.575 1.522 30 10 KDEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 504641577 UOXRPRZMAROFPH-YQMHAYTLSA-N 572.629 1.692 30 10 KDEE biogenic CC(=O)OC[C@@H]1O[C@H](SC2=C(O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504667932 NJJWZRQSHUHLLX-RJXLEQFFSA-N 536.511 1.652 30 10 KDEE biogenic C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O 1861514707 DMKMJOQMBGHKAE-QHCPKHFHSA-N 507.543 1.888 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)Cn3nc(-c4cc(OC)ccc4OC)ccc3=O)CC2)CC1 1890741850 SDKHSLWYGOILRJ-UHFFFAOYSA-N 537.661 1.576 30 10 KDEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267463970 DUFANISZJOCXBQ-UHFFFAOYSA-N 504.418 1.608 30 10 KDEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282354308 OTHIOTGYSVFNKB-YTTGMZPUSA-N 501.436 1.787 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 2297743637 NDXLYWNSWJLYDC-JOCHJYFZSA-N 532.571 1.490 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N 59914382 IOJSGZWVRZHQMG-ZVBGSRNCSA-N 508.406 1.737 30 10 KDEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 169293966 KUFRQPKVAWMTJO-FQMMYWCKSA-N 616.756 1.913 30 10 KDEE COc1ccc(C(=O)/C=C2\N=c3ccc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc3=NC2=O)cc1 211042384 PMYOBARTACGYEL-XHPQRKPJSA-N 541.583 1.933 30 10 KDEE COC(=O)c1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1084128765 VGZONQYIFLUTIK-UHFFFAOYSA-N 515.552 1.981 30 10 KDEE CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2333122817 UPBUGICUKQIKTJ-XJIMOFHWSA-N 502.604 1.725 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565535989 HBQDVVGLWGQNCP-CISKNEIZSA-N 613.708 1.736 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1O 2282348791 PKQNRBCIGWSIJB-RRFJBIMHSA-N 502.464 1.990 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1 2296079859 ZBMKIAUSAXAXLE-QFIPXVFZSA-N 514.604 1.476 30 10 KDEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN(CC(=O)N1CCN(C(C)=O)CC1)C2=O 35971970 KZASEGFUAHVPON-OAQYLSRUSA-N 505.497 1.745 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCCC(=O)NCc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC 104460213 FKAGJYRUPOORAG-RPPGKUMJSA-N 529.579 1.991 30 10 KDEE CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O 616585239 GTQCHJYVKDXMRU-QACPWNKNSA-N 566.729 1.108 30 10 KDEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc1 1866874016 XTLUQVYDEHXQSR-QRWLVFNGSA-N 517.633 1.993 30 10 KDEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3cc(OC)c(O)c(OC)c3)CC2=O)cc1 2325880630 VXQKQTDLUVLNRU-OAHLLOKOSA-N 526.575 1.990 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 1565536076 KGNLUKFGQZPFST-LJOFEMPNSA-N 591.654 1.547 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 1772716579 GTQCHJYVKDXMRU-GNCBAWODSA-N 566.729 1.108 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](C(=O)O)C1 2282338162 PJBYOFPYPSBAIW-ZDUSSCGKSA-N 502.420 1.742 30 10 KDEE COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)[C@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@@H]4[C@]13C 110422298 SZIDPCXTWHHMAY-FCPBUZGLSA-N 516.543 1.063 30 10 KDEE biogenic CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 245020817 MIKMJPORDZACJY-XTPWPRAMSA-N 561.588 1.519 30 10 KDEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)CC1 1890656379 GUNGIPSXAHWJOQ-UHFFFAOYSA-N 502.637 1.151 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282331644 QDBWLLGSQGIXEZ-INIZCTEOSA-N 501.480 1.877 30 10 KDEE CO[C@@H]1C[C@@H](O[C@H]2CC[C@@]3(C=O)[C@](O)(CC[C@]4(C)[C@]3(C)CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)C2)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2297672790 OBAGDHZPZLEISV-YPXQOLBXSA-N 736.896 1.701 30 10 KDEE CCN1CCN(c2c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993216 RYLMYYUUGTURDU-QUYZQLMHSA-N 535.717 1.579 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 575625336 JDYPYSSFCBOTCA-MTSALENASA-N 701.701 1.401 30 10 KDEE COC(=O)[C@@]1(O)Cc2cc(Cl)ccc2/C1=N/NCN/N=C1/c2ccc(Cl)cc2C[C@]1(O)C(=O)OC 1615948543 NULWQDBJVAPCPJ-ZWJZNCADSA-N 521.357 1.159 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(N)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504727821 LTFIGPABABPDBR-JUAMCIGQSA-N 535.527 1.052 30 10 KDEE biogenic Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N(C)C)n3)CC2)o1 1084213004 FDYFCJCKXIBUAC-UHFFFAOYSA-N 564.680 1.939 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)cc1 1084291361 PSUADEWOAACVFO-UHFFFAOYSA-N 534.672 1.861 30 10 KDEE CCC1=C(C)CN(NC(=O)CCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C=O)CC3)cc2)C1=O 1088516074 BOEWIPBIYYICDG-UHFFFAOYSA-N 504.609 1.965 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc1C 1858635685 PEOOTRNGIGWFQI-UHFFFAOYSA-N 509.566 1.648 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C(=O)OCC)c1C 1860760896 HJNNUHLMVZTPBS-UHFFFAOYSA-N 509.562 1.478 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CN3CCC(O)CC3)cc2=O)nc1C 1870323364 NQIGTMXRVPMBPG-OAHLLOKOSA-N 520.608 1.311 30 10 KDEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890468191 OMRIRUNWYBPPGN-NSOVKSMOSA-N 526.678 1.631 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282883802 GFNCISGYQNIBIS-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 2296157084 GVALGVQMSRJZTF-NRFANRHFSA-N 502.545 1.481 30 10 KDEE Cc1ccc(S(=O)(=O)ON=C(C#N)C(C#N)=NOS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 252621072 MSHLOHUIKBJYOE-UHFFFAOYSA-N 536.460 1.990 30 10 KDEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)CC1 253578679 YQISBDVAABYXOL-LSHDLFTRSA-N 539.460 1.480 30 10 KDEE CCCC[C@@H]1CC=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]3O[C@@H]3C=CC(=O)O1)C[C@@H](O)[C@@H]2C(=O)O 1857742249 MUAOHYJGHYFDSA-UVTCOUKWSA-N 707.814 1.290 30 10 KDEE Nc1nc(O)c2nc(N/N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 253575148 UGNCIGZNWHSZBI-SLPOUQEXSA-N 535.439 1.450 30 10 KDEE COc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870110969 QORTYHMFNXKJJK-HNNXBMFYSA-N 519.474 1.973 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111101 YIWDESSSBLHIIG-UHFFFAOYSA-N 548.428 1.506 30 10 KDEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994719 FZXKYBHVBSEJFZ-PUMYGXPMSA-N 535.717 1.579 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068247 UCLFHYKPWGQYIO-HHHXNRCGSA-N 555.609 1.453 30 10 KDEE CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 254463461 QBTDVFAJCRTGGW-SFHVURJKSA-N 522.562 1.727 30 10 KDEE C[C@@]1(C(=O)O)CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)C[C@@H]5CC[C@]43C)[C@@H]2C1 575083899 XTXQMFXMHZIDJK-NIYVTQPXSA-N 794.888 1.610 30 10 KDEE CO/N=C(\C(=O)N[C@]1(C)C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@@]21C)c1csc(N)n1 616582452 HEUXVFNKWFIHPT-CAUPYEHQSA-N 539.636 1.620 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCOC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870524444 QFLSOTAKDGIIQO-UHFFFAOYSA-N 518.636 1.054 30 10 KDEE COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O 2054750071 IRQXZTBHNKVIRL-AYXPYFKUSA-N 548.585 1.153 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1COC[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493008 UQWZSAUDGAHDTK-KBPBESRZSA-N 503.452 1.401 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@H](CNC(=O)OCc2ccccc2)C1 2282836167 GSRZSYXZTYPKCZ-GOSISDBHSA-N 519.433 1.441 30 10 KDEE C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)[C@]35O[C@]3(C4=O)[C@@H]3OC(=O)C[C@@H]3O[C@@H]5C)cc(O)c1C2=O 256408180 CHWSBZJOQBRSAL-LVWDIRNLSA-N 614.515 1.533 30 10 KDEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[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@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 1083040780 XFCSYQCYIKSNBB-SVGRRNMSSA-N 913.108 1.201 30 10 KDEE Nc1nc(O)c2nc(NN=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 1084232357 UGNCIGZNWHSZBI-FVQSIRDASA-N 535.439 1.450 30 10 KDEE CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/Cc1cccnc1)N2 1615691828 CFFGFGIAQORMQV-QXWFJRNPSA-N 544.660 1.190 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2OC[C@](C)(OC)[C@H](O)[C@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O 1073323382 QPSZNAZRPBWNKC-GLFFIKNISA-N 748.952 1.904 30 10 KDEE CCc1nnc(CN(C(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)C(C)C)o1 1084521343 YLMJPJDSDGQKAF-UHFFFAOYSA-N 533.615 1.938 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H](CO)C1 2282349146 VFJKTWMRDDSRBV-GOEBONIOSA-N 502.464 1.944 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2csc(B3OC(C)(C)C(C)(C)O3)c2)[C@@H](S(C)(=O)=O)C1 2282631153 SAZYDJPPPGOKLN-GJZGRUSLSA-N 500.448 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CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245020815 MIKMJPORDZACJY-FOORKGQUSA-N 561.588 1.519 30 10 KDEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282831285 HUIVRBHZUMJOHB-CABCVRRESA-N 502.468 1.349 30 10 KDEE COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)O)ccc2C1=O 2297473431 DSJMQJHLHVGIOM-INIZCTEOSA-N 514.487 1.542 30 10 KDEE C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3[nH]c(C)nc(=O)c3cc21 3839393 DJBPYPCKXOFYII-USZFVNFHSA-N 631.642 1.756 30 10 KDEE CCc1nnc(CN(C)C(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)o1 20920206 WAPGADLDNZROOC-LSFURLLWSA-N 505.561 1.160 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068355 SGCBSOWFTCURJL-WJOKGBTCSA-N 622.700 1.305 30 10 KDEE CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCNC(=O)CCCN3C(=O)C=CC3=O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 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1891738093 PADJGEBYAXRQAE-AREMUKBSSA-N 575.732 1.667 30 10 KDEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282850031 KFVIVXAEIZMCIO-KBPBESRZSA-N 502.468 1.349 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)NCC(=O)O 1565535606 ZQZZQUBVLJFYEM-JSGMXXLRSA-N 618.724 1.454 30 10 KDEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCCN(CCO)CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467758 MKRWCAIQWFEWRD-GJKJSSDNSA-N 548.721 1.447 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 1870142413 BSHFAFPUDDUGHX-KRWDZBQOSA-N 528.573 1.834 30 10 KDEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1871008012 CJIPMCLFBCDWRA-UHFFFAOYSA-N 521.643 1.920 30 10 KDEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1 1999438 KMIPKYQIOVAHOP-IMGNNKMZSA-N 506.591 1.293 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1565536872 UDQPTNOXTIVREH-PVCFQPDZSA-N 557.596 1.928 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 1615819215 UFCSWSIEXCTGEA-QGABBMKASA-N 646.118 1.933 30 10 KDEE C[C@]12C[C@@H](OP(=O)(O)O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@](O)(C(=O)COP(=O)(O)O)C2 1848440433 NMNCYVKXSXLDHW-JXIMHRGCSA-N 520.408 1.792 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCC)CCC(=O)OCC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732573 OMBYNPBKHGNWFY-HXUWFJFHSA-N 526.590 1.535 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267705274 GSNZWWCIGQFJPP-JOCHJYFZSA-N 505.406 1.194 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1 2297639022 RNKPFHSABYHPJW-HZDUQLHLSA-N 586.686 1.209 30 10 KDEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@@H]5CCCN(C(=O)OCC=C)[C@@H]5C4)c(F)cc3c2=O)[C@H](O)[C@@H](O)[C@@H]1O 77270793 JDYPYSSFCBOTCA-NTKFZNBNSA-N 701.701 1.401 30 10 KDEE in-vitro Cn1/c(=N\N=C2c3cc(S(=O)(=O)NCCO)ccc3-c3ccc(S(=O)(=O)NCCO)cc32)sc2ccccc21 102887017 XKJVHEADYHSYEK-XLVZBRSZSA-N 587.705 1.115 30 10 KDEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 257619739 XFCSYQCYIKSNBB-ODQQTEHVSA-N 913.108 1.201 30 10 KDEE CC(=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1)c1ccc2c(c1)OCO2 1084531773 JKJDYDYEBKJWCR-UHFFFAOYSA-N 502.601 1.130 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc(OC)c1OC 1084566761 OQDXRGBJWOQROM-UHFFFAOYSA-N 521.581 1.655 30 10 KDEE C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@H](O)[C@]6(C)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 2042437215 ZLOTZUGMLIVSJQ-SASHBFMUSA-N 911.092 1.550 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](C(=O)O)C1 2282854071 NBHOLBBPGAVDGH-CQSZACIVSA-N 502.420 1.742 30 10 KDEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150456214 QSJDBOJKFAQDQW-YTTGMZPUSA-N 638.743 1.919 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O 253610306 ZRQRPEQSPFAAFS-AREVGRJGSA-N 534.945 1.808 30 10 KDEE in-vitro C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869097 LRFIVEPNIBYNDR-DOTOQJQBSA-N 524.449 1.454 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N(C)C)nc(N3CCOCC3)n2)[C@H]1c1ccc(C#N)cc1 1890311687 AVZANONWXRWVAW-YADHBBJMSA-N 524.651 1.356 30 10 KDEE CC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](C)C=C3OC(=O)[C@@](C)(O)[C@@]32C)[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@H]([C@@H](O)C(=O)[C@@H]4C[C@@H]5O[C@@H]5[C@H](OC(C)=O)[C@@]43C)[C@@H]12 2080139419 PTTJLTMUKRRHAT-VOAXGIMPSA-N 702.750 1.413 30 10 KDEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100992752 RHDVIIRYLKLWKN-YDDPGSGASA-N 564.711 1.733 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868692 ZJFCDONTTQOKKY-DLBZAZTESA-N 538.476 1.701 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 1870112526 JEIRWJLAVMHICE-UHFFFAOYSA-N 525.865 1.990 30 10 KDEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)N3CCCN(Cc4nnc(C)o4)CC3)n[nH]2)c1C 1084220968 OJABFADBDVNZJP-UHFFFAOYSA-N 513.632 1.768 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2247875826 CXNATQGJJLJMTG-UHFFFAOYSA-N 537.448 1.762 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267369570 YQVKOMCJOKTYNW-QHCPKHFHSA-N 504.418 1.799 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150419938 OAERFPJORGBUOW-JGCGQSQUSA-N 638.743 1.919 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 885164226 WBPYTXDJUQJLPQ-XYKXDWRQSA-N 916.112 1.834 30 10 KDEE Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4cc(Br)c(O)c(Br)c4)n3)[nH]c2n(C)c1=O 1084250248 DWALEYKXQSUYQB-UHFFFAOYSA-N 571.215 1.906 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccncc4)n3)cc2)CC1 1084284417 UNTMVODJVJUXIP-UHFFFAOYSA-N 515.625 1.313 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCOc2ccccc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865719026 RLQMZWPYXJKHRQ-FQEVSTJZSA-N 504.543 1.539 30 10 KDEE C=CCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870542577 WSIMKMJFIGXUFH-QHCPKHFHSA-N 524.618 1.755 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1 2247913832 BDYOMTSYYQDNJX-UHFFFAOYSA-N 523.440 1.867 30 10 KDEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1OC 1084432735 HRXWYWSPYXRZDV-UHFFFAOYSA-N 523.626 1.818 30 10 KDEE C=CCN(CC=C)c1nc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n([C@@H]2CCS(=O)(=O)C2)n1 1870002868 XOEBIOBYTXIPCP-QGZVFWFLSA-N 512.592 1.831 30 10 KDEE CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(C)=O 2297721710 HJFSOLRPKRHPEE-PRNAPTTNSA-N 503.677 1.926 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccncc4)[nH]3)cc2)CC1 20837676 UNTMVODJVJUXIP-OEAKJJBVSA-N 515.625 1.313 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1775963622 GNZRKCZTDXRJOT-PZXAXHSTSA-N 525.510 1.111 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](O)CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282841604 OOWIKEJAGUTZSI-ZIAGYGMSSA-N 503.452 1.232 30 10 KDEE C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 2049382372 JIGCEKYFQSBQOY-DHWXLLNHSA-N 703.867 1.147 30 10 KDEE CC(C)(C)OC(=O)N1CC(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)(C(=O)O)C1 2282508034 PVEKPSBJDBGALL-UHFFFAOYSA-N 502.420 1.541 30 10 KDEE C=CCN1C(=O)NC(=O)C(=C(CC)Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O 2296252579 GYACFQFRMFWJAG-IBGZPJMESA-N 534.573 1.589 30 10 KDEE CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459698 NGLNQVONCIYJSC-QGZVFWFLSA-N 549.744 1.969 30 10 KDEE CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1 77285476 KRTGQDGIPNXUGP-ZLQBWVSZSA-O 603.703 1.293 30 10 KDEE in-vitro CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075690 BRKYXUWTZKDUCM-GDLZYMKVSA-N 582.679 1.758 30 10 KDEE NC(N)=NCCC[C@H](NC(=O)[C@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 111428225 YDMBNDUHUNWWRP-RJGXRXQPSA-N 552.636 1.023 30 10 KDEE CCCCCCC[C@@H]1OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]1C 253390024 GZSNCOSMKGVUER-RYBBFAMKSA-N 595.782 1.706 30 10 KDEE biogenic C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2cc(S(N)(=O)=O)ccc21 254400535 JQAMNPWZUKUMHD-UHFFFAOYSA-N 506.631 1.755 30 10 KDEE CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CO[P@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O 583652932 GIBFPJNAJXVEBO-FXPBUGAVSA-N 987.886 1.539 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN3CCN(C)CC3)cc2=O)nc1C 1870323419 QANAPGSSFCPJMX-UHFFFAOYSA-N 519.624 1.103 30 10 KDEE Cc1nc(S(=O)(=O)N=[S@](C)(=O)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1C 2282873023 FNIAAXNOLZOVNP-JGCGQSQUSA-N 506.456 1.339 30 10 KDEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)c1C 59831587 BOGIDAOIJBKRBK-KPSZGOFPSA-N 507.631 1.410 30 10 KDEE CS(=O)(=O)O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCc2ccccc2)[C@@H]1OS(C)(=O)=O 138051625 ILNRPGCZMNYOCF-OVQJPPBNSA-N 514.574 1.732 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCCc3nc(C)no3)C(=O)[C@]12C 1075949172 WMMRGFOGHNJXMY-ZGWRVGINSA-N 510.503 1.209 30 10 KDEE C#C[C@@]1(O[C@H]2O[C@@H](C(=O)OC)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC 1085193843 XHNBOYYCCGUPEY-NIYPPQQWSA-N 502.604 1.888 30 10 KDEE COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)C(=O)C1=C(C2=O)[C@H](O)[C@H](O)[C@@](C)(O)[C@@H]1O 42989153 YHXUFRJJYFYRSH-RACKDBBVSA-N 618.547 1.094 30 10 KDEE biogenic CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(N(C)C)cc4)[nH]3)cc2)CC1 104436275 BWLOHIKWSIPUMR-PCLIKHOPSA-N 557.706 1.984 30 10 KDEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526695110 SFYIAKQWSKKSHD-UHFFFAOYSA-N 512.617 1.342 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 1069983981 QRPHLEPFYLNRDA-ABZJINLTSA-N 771.942 1.562 30 10 KDEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855314 NGRTVNKEUGWCLU-RUZDIDTESA-N 542.585 1.994 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CSc3nnnn3C)cc2=O)nc1C 1870226868 RRRPXYGVEMPHTD-UHFFFAOYSA-N 517.593 1.975 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO 2069388243 ASYTUEHNRQJLRY-DOISODDNSA-N 599.762 1.196 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358632 HEBMZCWYZJBTJE-CHWSQXEVSA-N 508.855 1.959 30 10 KDEE Cc1nc(S(=O)(=O)N(C)CC2CN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2282511366 LTUUPVMODBNZMW-UHFFFAOYSA-N 518.445 1.917 30 10 KDEE CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2333122814 UPBUGICUKQIKTJ-KLXHNBJVSA-N 502.604 1.725 30 10 KDEE C=CCN(CC=C)c1nc(=NCCNC(C)=O)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871704251 WOTOLSGZANCGOU-UHFFFAOYSA-N 509.659 1.835 30 10 KDEE O=C(/C=C\c1ccc(O)cc1)OC[C@H]1O[C@@H](OC2=C(c3ccc(O)cc3)Cc3cc(O)cc(O)c3C2=O)[C@@H](O)[C@H](O)[C@H]1O 2085670207 BFXHQFQLHIPFED-QVZTWFAISA-N 592.553 1.740 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2278565314 PEVHUGQRCPWYQV-GOSISDBHSA-N 504.418 1.799 30 10 KDEE CC(C)(C)OC(=O)NCc1nnc(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)o1 2282492221 QFLIEBCDZXQQSF-UHFFFAOYSA-N 501.396 1.792 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282678816 RIBXJLVKXAZYJN-HIFRSBDPSA-N 500.448 1.810 30 10 KDEE COCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 103119409 FDGSERYHDNJIFJ-LOMRAVHASA-N 513.572 1.526 30 10 KDEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1084032402 KTSXEPXBRGXKHS-UHFFFAOYSA-N 515.468 1.756 30 10 KDEE Cn1nnc2c(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)ncnc21 1891729546 VMWPMEMLAWNRQD-UHFFFAOYSA-N 504.580 1.912 30 10 KDEE C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1 2053487624 DBOVHQOUSDWAPQ-CVOWMCKLSA-N 586.546 1.057 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1 2282849402 AWBVETZZKZKUQQ-JZGPVCMCSA-N 516.429 1.845 30 10 KDEE COc1ccccc1CNC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20919550 WSFDHUYJRYNGBJ-OPEKNORGSA-N 501.569 1.881 30 10 KDEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccncc1 104442353 LYMVJAZUICBRSF-WGOQTCKBSA-N 529.652 1.703 30 10 KDEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)CC2)o1 1083924752 NZSBSZBTRYVZGR-UHFFFAOYSA-N 516.636 1.158 30 10 KDEE C=CCOC(=O)Nc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCCNC(C)=O 1616126261 BMTXPHWWVMIAEJ-KCRKSLTMSA-N 508.641 1.936 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@@H]1c1ccc(C#N)cc1 1892305530 POUFVVHHHKLLNW-FCHUYYIVSA-N 505.666 1.437 30 10 KDEE C=CCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S 2296348748 ZUZULGMRLSCVOD-SFHVURJKSA-N 507.572 1.061 30 10 KDEE CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(C)=O 2297721711 HJFSOLRPKRHPEE-RITNPWDASA-N 503.677 1.926 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCc2ccccc2)c(OC)c1 1865722458 RTSXVHINJYDYMD-NRFANRHFSA-N 518.570 1.711 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282840838 PYWHGEAMDVHPBJ-FQEVSTJZSA-N 576.529 1.514 30 10 KDEE CC(C)(C)OC(=O)N1CC(CCO)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282884309 MJYLNGVDJSCKEP-UHFFFAOYSA-N 502.464 1.945 30 10 KDEE COCCCn1c(=O)/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)N1CCCC1 33660217 VOWRYTZEQTZPMI-ZPXPMYSTSA-N 525.631 1.970 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 59914379 FLQKFZVUVWIYSA-ZVBGSRNCSA-N 508.406 1.737 30 10 KDEE C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 504787259 IZTXESWLYZMWTG-VWMKSWGCSA-N 695.715 1.119 30 10 KDEE COc1ccc(C[C@@H]2NC(=O)CCCN(Cc3c[nH]c(C#N)c3)CCCNC(=O)[C@H](C)N(C)C2=O)cc1 1703303082 DGOBGLSDXCCYTN-CYFREDJKSA-N 508.623 1.571 30 10 KDEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862602617 HCNKWRFVUCVZPI-QFIPXVFZSA-N 511.487 1.982 30 10 KDEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862617364 YNSGWSAKZSOIMI-JOCHJYFZSA-N 525.470 1.852 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC(CO)CC2)nn1[C@H]1CCS(=O)(=O)C1 1869982252 SMTQJXZEDJZRHA-SFHVURJKSA-N 505.597 1.429 30 10 KDEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267712321 VIUPOHZYRLCUTI-RBUKOAKNSA-N 504.418 1.797 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CO 2282351992 IRYDICICJPYPFO-LSDHHAIUSA-N 502.464 1.944 30 10 KDEE COCC1(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499265 OEEBSMQJIJPGEP-UHFFFAOYSA-N 503.452 1.498 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc(OC)c1OC 104460352 MJNCBUVHZKHLEF-JVWAILMASA-N 620.714 1.606 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 106382313 YOUWVNCQJOMMEU-SLYHMQIHSA-N 585.414 1.829 30 10 KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 257552131 UEDMLPVUDFCAQM-QUICBFKASA-N 542.581 1.290 30 10 KDEE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@H](C)O)CC1 1870324742 XRMDVNKISOYSDM-INIZCTEOSA-N 513.620 1.333 30 10 KDEE N=c1ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O 164780560 FYCGGEVYPRTFDS-UHFFFAOYSA-N 631.553 1.679 30 10 KDEE CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@@H]2C[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]34C=O)[C@@H]2[C@@H]1C 253505329 UTOQJRUOJKYXEA-QLNREBRXSA-N 899.125 1.656 30 10 KDEE Cc1c(C#N)c2ccccc2n1CC(=O)N1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1 1615709047 MCPYLVSEZKCHKY-XRKRLSELSA-N 621.702 1.290 30 10 KDEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccccc2C#N)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O 1616092316 SPJXLQWIHNCUSV-VYVPPWFUSA-N 648.805 1.795 30 10 KDEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330747970 BOTNXJDHTLSVLQ-UHFFFAOYSA-N 515.508 1.477 30 10 KDEE NC(=S)NN=C1C[C@H](n2nnn(-c3ccc(I)cc3)c2=S)[C@H]2CO[C@@H]1O2 254548119 QDTVQLDYBGUGBU-QJPTWQEYSA-N 503.351 1.278 30 10 KDEE COC(=O)[C@@H]1O[C@@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 575229111 YIVKGVGMDKWGAE-GLTSGKDKSA-N 505.398 1.989 30 10 KDEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875230450 ZZVOGVDFSUNAHO-UHFFFAOYSA-N 527.607 1.791 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2283972318 DGJDPOVJKGYZHC-ZDUSSCGKSA-N 503.452 1.387 30 10 KDEE C=CCn1c(O)c(C(=O)C=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)c(O)nc1=O 2296287826 MKPSYMKAHVOLKY-LJQANCHMSA-N 533.541 1.298 30 10 KDEE CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O 253609147 BXSULSOCJNTUJS-WQFRIXDQSA-N 541.704 1.576 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504041934 UDQPTNOXTIVREH-NPWHCREMSA-N 557.596 1.928 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O)C[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1078000041 URTQATADKAKTAX-FOVAGHGGSA-N 706.870 1.920 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC(CCCC[S@](C)=O)=NO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1083132524 RAKGKLGSLMTYBD-IWJFLHLJSA-N 525.598 1.139 30 10 KDEE C=CCN1C[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@]3(O)[C@@H]1C5 1776010651 JHKCGFKCTNUATJ-QUJQEUSHSA-N 637.767 1.473 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2060453720 WBPYTXDJUQJLPQ-PZSGHONMSA-N 916.112 1.834 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281980351 JFCOPNBVCLUIGT-YDHLFZDLSA-N 502.826 1.772 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282853962 LOEQQQNTJJIKFK-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 504256555 WLDUTYVSAGSKIV-BEDUSYBNSA-N 907.767 1.415 30 10 KDEE biogenic CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581216 MUXIBUNQUDYDGZ-ZYLOIYKYSA-N 625.631 1.797 30 10 KDEE CO[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282843714 RHHZHSJVHSGXBI-UKRRQHHQSA-N 503.452 1.496 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075833 WKQLIYGABMMPIR-HKBQPEDESA-N 622.700 1.305 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 102563972 CHQBSLFHJFMPGK-SADKCHQCSA-N 504.536 1.915 30 10 KDEE NN/C=N/c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 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C[C@@]12CC[C@]3(C)C(=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]1C[C@](C)(C(=O)O)CC2 2069566626 WBQVRPYEEYUEBQ-DISWDLTMSA-N 838.941 1.218 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(CCOC)c3)n2)cc1 59887062 FJQYVIVWJOENHX-KEBDBYFISA-N 507.602 1.123 30 10 KDEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cn1 59914153 NDTLXNHDGCFGQK-NUGSKGIGSA-N 500.614 1.824 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)CC2)o1 253576457 VWGJWDSJGZIXSN-UFFVCSGVSA-N 545.542 1.449 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)C1 575417385 PSKAPWHLYYIXRO-HIZBWOTISA-N 589.605 1.564 30 10 KDEE CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C=CC(=O)O[C@H](C)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H]3O[C@@H]3C=CC(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O 936069800 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Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccco2)n1N 253567139 JTHJESLGQVIODK-JFLMPSFJSA-N 536.622 1.770 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)[nH]3)CC2)o1 104455664 NAMAOJSXQOFFDL-WYMPLXKRSA-N 545.626 1.658 30 10 KDEE C=CCO[C@H]1[C@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[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 1848433338 LREVFJBIKFYMNU-OULHHJKRSA-N 652.646 1.511 30 10 KDEE COc1nc(CNC(=O)[C@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)nc(N2CCOCC2)n1 1890341512 YKIOEJGDLWXQKN-RTWAWAEBSA-N 511.608 1.298 30 10 KDEE CCCCCCC[C@@H]1OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1C 106715911 GZSNCOSMKGVUER-OCSKDXQSSA-N 595.782 1.706 30 10 KDEE biogenic CC/C=C/[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2OC(C)=O 209033984 AFWXQNFPAMXIOP-SSLYFXHVSA-N 557.552 1.715 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1565536867 UDQPTNOXTIVREH-DJVBFWFESA-N 557.596 1.928 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O 2085670464 GTONGKBINDTWOM-JWGDQXLGSA-N 544.597 1.279 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@]1(=O)CC[C@@H](NC(=O)OC(C)(C)C)C1 2282851799 HFGJICDTIPCMTP-RZQXLCLMSA-N 504.440 1.173 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O 1565536858 SACMVAKZDXPVPG-UHXXMKAMSA-N 573.639 1.367 30 10 KDEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1 1858661416 GIWJIHZWFLPPIZ-UHFFFAOYSA-N 521.555 1.938 30 10 KDEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2282831288 HUIVRBHZUMJOHB-LSDHHAIUSA-N 502.468 1.349 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3noc([C@@H]4CCC(=O)N4)n3)C(=O)[C@]12C 1075952378 TVFBFQLXKAUZBR-GMWZXDLOSA-N 508.487 1.693 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Br)n1N 1084011894 IOJSGZWVRZHQMG-UHFFFAOYSA-N 508.406 1.737 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)N2CCN(C(=O)OCC)CC2)nc1C 1872678877 OYKBAACGGIKHNN-UHFFFAOYSA-N 508.513 1.109 30 10 KDEE COCCN(CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282847324 XLHSSWZYAGZOGX-UHFFFAOYSA-N 505.468 1.745 30 10 KDEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075554 YSDPCXUWGFZVLV-WHLCRQNOSA-N 567.620 1.595 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575417846 YIVKGVGMDKWGAE-MUECXENDSA-N 505.398 1.989 30 10 KDEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n1N 1084628673 SSZJGEINEGNLCM-UHFFFAOYSA-N 510.584 1.837 30 10 KDEE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)CC1 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CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@]45O[C@@]46CC=C(C4=CC(=O)OC4)[C@]6(C)CC[C@@H]53)C2)[C@@H]1O 2053639406 ULJZNLQMTRZTJF-PGECUOCNSA-N 692.799 1.015 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282881851 DDPNMPOTLCBRJV-HXUWFJFHSA-N 502.420 1.790 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)n2N)cc(OC)c1OC 20920316 BJPHQEOFYYXNOZ-BRJLIKDPSA-N 520.660 1.981 30 10 KDEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)cc1OC 253567925 KQPDCWBSFKVOGA-WGOQTCKBSA-N 518.644 1.419 30 10 KDEE N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3n2nnnc2-c2ccc(CN3CCOCC3)cc2)c1 1616127710 JTQGMZXFMRDUJG-JLLPCOHGSA-N 517.546 2.000 30 10 KDEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862567807 AOEZRCWSOQXUSY-QFIPXVFZSA-N 510.503 1.859 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2283964678 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C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232171 BPTQIPUWIZLEGI-UHFFFAOYSA-N 507.580 1.477 30 10 KDEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075538 SGICPKZYJQOFKK-PMERELPUSA-N 610.689 1.139 30 10 KDEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc(N)cc1 104444190 SBWLADOKXNYVPR-CVKSISIWSA-N 530.636 1.975 30 10 KDEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 253576581 VZZGLWCVPGUWPV-IFRROFPPSA-N 511.436 1.682 30 10 KDEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)s1 1084293953 PXXBTPHHDIDQRU-UHFFFAOYSA-N 514.622 1.751 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H]3CCCO3)c(CN(C)CCO)cc2=O)nc1C 1870322899 CPNGVSPKADCJMT-GOSISDBHSA-N 520.608 1.577 30 10 KDEE C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 2069575221 WBQVRPYEEYUEBQ-VPYNNEMXSA-N 838.941 1.218 30 10 KDEE Cc1nc(NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)ncc1B1OC(C)(C)C(C)(C)O1 2133324718 BCTPVMLWJDAIMS-UHFFFAOYSA-N 500.386 1.902 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](O)C1 2267358639 HEBMZCWYZJBTJE-QWHCGFSZSA-N 508.855 1.959 30 10 KDEE [N-]=[N+]=Nc1nonc1-c1nonc1-c1nonc1N1CCN(c2nonc2-c2nonc2-c2nonc2N=[N+]=[N-])CC1 2295355840 ROURIGRBYRSXLD-UHFFFAOYSA-N 576.374 1.863 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 504029147 QXHVLVSULWMTCV-HOASQCIJSA-N 746.570 1.717 30 10 KDEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccccc2C#N)CCCCNC(=O)[C@H]([C@H](C)O)NC1=O 1616092312 SPJXLQWIHNCUSV-DYMXRVJRSA-N 648.805 1.795 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H](C)O)c(CN3CCOCC3)cc2=O)nc1C 1870322918 DDNDKSHHANQAEM-HNNXBMFYSA-N 506.581 1.187 30 10 KDEE N#Cc1c(NC(=O)COc2nonc2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2c1CCC2 1872650134 YWBLFDJZUGRKPI-UHFFFAOYSA-N 516.561 1.015 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)cs1 2283974427 LWGNVOMVXGYWRN-INIZCTEOSA-N 502.464 1.992 30 10 KDEE CN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 2296938859 BUODDYKAVROQRX-HHHXNRCGSA-N 505.527 1.342 30 10 KDEE Cn1c(=O)c2c(nc(Sc3nnc(N/N=C/c4ccc(OCc5ccc(F)cc5)o4)[nH]3)n2C)n(C)c1=O 104167195 GKYUQQCEZNIAFV-YSURURNPSA-N 525.526 1.997 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 150668071 XLNCEHRXXWQMPK-ICKXTKAASA-N 746.570 1.717 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 261505412 WBPYTXDJUQJLPQ-AWHMEPLNSA-N 916.112 1.834 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504041935 UDQPTNOXTIVREH-TXOHBTBPSA-N 557.596 1.928 30 10 KDEE C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@]3(O)[C@H](C)O1 604379894 HLNZYALGGXMQQC-AHPDLNGBSA-N 558.536 1.198 30 10 KDEE biogenic C=CCc1cccc(C=NNc2nc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n[nH]2)c1O 1083993241 HHAZXXWJNYQRQU-UHFFFAOYSA-N 500.629 1.446 30 10 KDEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)O 1565535818 LXGZVGMIWXLECK-DCVVYWRKSA-N 664.818 1.940 30 10 KDEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3c[nH]nc3c2)[nH]1 1871703720 RFHFGQAIZHGENF-UHFFFAOYSA-N 505.608 1.816 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@H]3c3cccnc3)CC2)CC1 1890424511 DURFXXSXKNXVGP-RRPNLBNLSA-N 525.719 1.878 30 10 KDEE CC1(C)OB(c2cnc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)nc2)OC1(C)C 2102366681 TVCFJQHBQCCDQE-UHFFFAOYSA-N 500.386 1.984 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281938373 NBHMRVSWKJSICK-IPYPFGDCSA-N 502.826 1.772 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282828609 RJIPPZZYCWGLDD-HOTGVXAUSA-N 502.826 1.898 30 10 KDEE COC(=O)[C@H](CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282857153 DGGHXIDSYOLITN-ZDUSSCGKSA-N 504.436 1.782 30 10 KDEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101068215 NSTVOVIAGKYVCX-MHZLTWQESA-N 555.609 1.453 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n2N)cc1 1084359227 WEMZKWWLMGXVQI-UHFFFAOYSA-N 508.520 1.229 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](NC)[C@@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211361 HVLDACGFXJHOFG-VOMMBFPMSA-N 823.031 1.867 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](S(C)(=O)=O)C1 2282511617 CMNXHGCOBCBKSQ-HOTGVXAUSA-N 500.448 1.810 30 10 KDEE C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)C(=O)O 1565536759 FSMVAOYEDATITI-IDCVWMLCSA-N 561.628 1.271 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 2037828958 BTWCWPYILQZEJE-OTJCJZLNSA-N 738.736 1.973 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2ccc(O)c3ccccc23)[C@H](CO)O[C@@H](O)CN=Cc2ccc(O)c3ccccc23)O[C@H](CO)[C@@H]1O 2297731015 OLPZZBWHABRAJU-LPVWTADUSA-N 692.718 1.394 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1565535533 RZPAKFUAFGMUPI-VNUWVUEUSA-N 687.868 1.909 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862753251 IGEGLMKZZYEREY-HSZRJFAPSA-N 527.530 1.885 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)n1 2282832330 NGMVWKABMZSTRG-RBUKOAKNSA-N 520.417 1.082 30 10 KDEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282843467 NVXAEFMZRJMECK-ZFWWWQNUSA-N 503.452 1.496 30 10 KDEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)NCCc4c[nH]cn4)C[C@@H]32)cc1 257184935 JADYZYUPNVIMOK-PTUXOGIPSA-N 512.636 1.716 30 10 KDEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 606443759 DUIATCQAKMZOAD-LWVTZZKSSA-N 595.605 1.919 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCc2ccccc2)c(OC)c1 1865722459 RTSXVHINJYDYMD-OAQYLSRUSA-N 518.570 1.711 30 10 KDEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Br)ccc1O 1865729433 OQGRVTVOSFJOQM-OAHLLOKOSA-N 503.353 1.447 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2C[C@H](C)O[C@@H](C)C2)nn1[C@H]1CCS(=O)(=O)C1 1869949294 DOXAOKHUMNUGGC-BZSNNMDCSA-N 505.597 1.834 30 10 KDEE Cc1nc(S(=O)(=O)N=[S@@](C)(=O)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1C 2282873024 FNIAAXNOLZOVNP-YTTGMZPUSA-N 506.456 1.339 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C\Nc2ccc3c(c2)C[C@]2(C(=O)N=C(O)N=C2O)[C@H]2CN(CC)CCN32)C1=O 254569888 XFFSMSYIBIKXJY-FXFXYLOPSA-N 521.534 1.551 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCNC(C)=O)c(CN3CCCC3)cc2=O)nc1C 1870323435 QPGXLGKJALNOGB-UHFFFAOYSA-N 517.608 1.705 30 10 KDEE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@@H](C)O)CC1 1870324743 XRMDVNKISOYSDM-MRXNPFEDSA-N 513.620 1.333 30 10 KDEE C=CCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870542576 WSIMKMJFIGXUFH-HSZRJFAPSA-N 524.618 1.755 30 10 KDEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874433290 JHPMCQWMUSBGLW-GZIVZEMBSA-N 518.537 1.663 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267359201 KRAVBKYKWBKRAE-UHFFFAOYSA-N 563.486 1.287 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)n3N)CC2)o1 20912941 TVFSTFAZQBSPKZ-DHRITJCHSA-N 506.596 1.719 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1F 111274109 JEMDVBOLNLEDFF-AGGMBTAESA-N 504.536 1.915 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 257519054 QBILRDAMJUPXCX-APFMOCKRSA-N 534.646 1.779 30 10 KDEE endogenous,in-man COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863931928 DZNCVFOCKQFCDP-RUZDIDTESA-N 538.601 1.703 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2267708545 LQWNZWUYIAVDBD-KRWDZBQOSA-N 505.406 1.194 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2282320118 DBTDORWDPUCAQH-GJZGRUSLSA-N 502.464 1.862 30 10 KDEE O=C(CSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 253561158 BUBWHZFJTJGHFP-LPYMAVHISA-N 546.591 1.911 30 10 KDEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@H]2O 306146303 FCBFXINPLHGRFE-XGLGJHGDSA-N 638.578 1.976 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1076500224 QNYOCAYOHKMFCQ-KWGFDOFYSA-N 867.039 1.160 30 10 KDEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1 1084141798 HYHGTTKVPOJBOW-UHFFFAOYSA-N 534.610 1.246 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224804 QHOZLMNJZHUFDG-DEOSSOPVSA-N 516.602 1.972 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2283955127 JVHZQGJVWOCYCH-AWEZNQCLSA-N 503.452 1.387 30 10 KDEE COC(=O)[C@@H]1O[C@@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 110347742 YIVKGVGMDKWGAE-YZTXDMIXSA-N 505.398 1.989 30 10 KDEE CC1=C/C(=C(/c2cc(C)c(O)c(N(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O 150609526 PEFVVIBQMVBLKW-MTDXEUNCSA-N 658.638 1.651 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2CC(=NNC(N)=S)[C@@H]3OC[C@H]2O3)c1=S 254295639 XBXYAPSMELSIRP-HDMKZQKVSA-N 500.614 1.320 30 10 KDEE CC#CCn1c(N2CCC[C@@H](NC(C)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 473247992 KWOITPIVEAFNPU-LJQANCHMSA-N 514.590 1.325 30 10 KDEE in-vitro CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 504535419 WMZBAMYUOYXRSF-QOVJHOHKSA-N 542.581 1.290 30 10 KDEE biogenic CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccco4)n3)cc2)CC1 1083906069 MYZRSDJBTPPVEY-UHFFFAOYSA-N 504.598 1.511 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565536160 MGIVKUYJIOWVDB-HSLRFMFASA-N 589.682 1.248 30 10 KDEE COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848435817 REVXPVUNZDHHOM-IBYKZELZSA-N 535.424 1.997 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN(C)CCO)cc2=O)nc1C 1870323452 RNRQIZCMNVLLJI-UHFFFAOYSA-N 508.597 1.434 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1 2247818028 XAWYDSQFLUXZSP-UHFFFAOYSA-N 524.428 1.262 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](O)C1 2282506286 QCYGCACUPJSZSX-HIFRSBDPSA-N 503.452 1.232 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 2297739806 YDDYJLIFVMDVNQ-FQEVSTJZSA-N 505.618 1.752 30 10 KDEE CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 257522476 QKEJRKXVLGOJMB-PEEZNXTOSA-N 718.837 1.449 30 10 KDEE endogenous,in-man CC(=O)O[C@@H]1CC[C@]2(COS(C)(=O)=O)[C@@H]3CC[C@]4(C)[C@H]5CC[C@]4(OCC(=O)C5=O)[C@H]3CC[C@@]2(O)C1 261493224 GWOQPVNKQIGQQB-JNAVDLQQSA-N 512.621 1.939 30 10 KDEE C#C[C@]1(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 1848438627 ZEIPQROXKPESNS-LQZJRUJUSA-N 500.588 1.965 30 10 KDEE O=C(CCOCCOCCOCCOc1c2occc2cc2ccc(=O)oc12)ON1C(=O)CCC1=O 2060423859 ROHLPKQWHZUWCH-UHFFFAOYSA-N 503.460 1.965 30 10 KDEE Cc1cc(C)nc(/N=C(\NC(=S)NC[C@H]2CCCO2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104047928 BPSRYSACFJYQOA-DENIHFKCSA-N 539.662 1.708 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O)[C@H]1NC(C)=O)C(N)=O)C(=O)O 888087865 FKHUGQZRBPETJR-INIZOAHQSA-N 887.126 1.708 30 10 KDEE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@H](O)CO)[C@H]1OC(C)=O 1614976685 RLHRLBNJCYNCSY-CZOUSLIFSA-N 550.642 1.130 30 10 KDEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)cc2C1=O 1870141883 ORJDKVLFDGFUDM-UHFFFAOYSA-N 528.573 1.776 30 10 KDEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@@H](C)O 1870324794 ZSRAFQXDGBYOFV-QGZVFWFLSA-N 518.636 1.763 30 10 KDEE C=CCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873596443 WWMKCNDTBHSSKC-UHFFFAOYSA-N 501.569 1.321 30 10 KDEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](O[C@@H]4O)[C@]3(C)CC[C@]21C 2112807122 IPCZNRYBXHVSRY-JGEUEUOCSA-N 822.942 1.488 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068269 PBFNYICZPLIKGO-ACSYHNTCSA-N 581.647 1.986 30 10 KDEE CC(C)(O/N=C(/C(=O)N[C@H]1C(=O)N2C[C@@](/C=C/Cn3ccc4cc(=O)c(O)cc-4c3)(C(=O)O)CS[C@H]12)c1csc(N)n1)C(=O)O 197644282 RQENDQSLDGLZFP-CNCPFAGFSA-N 656.699 1.009 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc(OC)c1OC 1084123462 KPPRZMCJBZRSSK-UHFFFAOYSA-N 539.625 1.436 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C1 1848436131 PSKAPWHLYYIXRO-WNZIWZHUSA-N 589.605 1.564 30 10 KDEE O=C(NCCN1C(=O)CSC1=O)[C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869931941 NBQJFITYCOIXLN-GOSISDBHSA-N 511.585 1.629 30 10 KDEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)n1 526694199 JYFMKUOCNHCPSO-UHFFFAOYSA-N 521.599 1.828 30 10 KDEE N=C(N)NS(=O)(=O)c1ccc(N=Cc2ccc(C=Nc3ccc(S(=O)(=O)NC(=N)N)cc3)cc2)cc1 1084655543 JYASYVQLVLVBHP-UHFFFAOYSA-N 526.604 1.531 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@H](C(=O)O)[C@@H](C)O 1565535658 JFLGWYQHQKEMMN-XPPJOFORSA-N 662.777 1.204 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN(CC)CCO)cc2=O)nc1C 1870323523 VMYXADLOVONGNN-UHFFFAOYSA-N 522.624 1.824 30 10 KDEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871541112 RWOVXQOZRZCUPW-UHFFFAOYSA-N 511.608 1.914 30 10 KDEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 255983460 KMIPKYQIOVAHOP-MZCUCKJZSA-N 506.591 1.293 30 10 KDEE COc1ccc(COc2ccc(C=NNc3nc(Sc4nc5c(c(=O)n(C)c(=O)n5C)n4C)n[nH]3)o2)cc1 1083994105 JKSHRZYEDRRNGX-UHFFFAOYSA-N 537.562 1.867 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCN(CC)CC3)cc2=O)nc1C 1870323610 ZJQRMADTCPUWOD-UHFFFAOYSA-N 519.624 1.103 30 10 KDEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890468190 OMRIRUNWYBPPGN-IZLXSDGUSA-N 526.678 1.631 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890494925 KHRLYNPSFNSWJI-BJKOFHAPSA-N 550.689 1.890 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1O 2282879779 YYHWDYCEAYUTSK-NUEKZKHPSA-N 502.464 1.990 30 10 KDEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc(OC)c1OC 2330749810 KMQJHPZDZZJACG-UHFFFAOYSA-N 502.553 1.824 30 10 KDEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 253568036 KTSXEPXBRGXKHS-ZVBGSRNCSA-N 515.468 1.756 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)NCC(=O)O 1565535608 ZQZZQUBVLJFYEM-LGYZRRLVSA-N 618.724 1.454 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CO 2282343149 CMLBLBYJXDLJEL-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE C=CCn1c(O)c(C(=O)/C=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)c(O)nc1=O 229199213 MKPSYMKAHVOLKY-QIBOZCLASA-N 533.541 1.298 30 10 KDEE C=CCN1C(=O)C(=NNC(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254823239 AFQIZTFWMTWNTB-UHFFFAOYSA-N 515.617 1.939 30 10 KDEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc(O)c3)n2N)cc1 1084216831 SKBDQMDRXRXEKU-UHFFFAOYSA-N 518.625 1.951 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 2037828959 BTWCWPYILQZEJE-PHEFBDIMSA-N 738.736 1.973 30 10 KDEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@@H](NC(=O)c2ccccc2Br)[C@H]1O 4221617 RUBIHTICKFLLKA-UAFMIMERSA-N 551.438 1.536 30 10 KDEE biogenic CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(N)=O)C1 8793174 FWCDOCGVRNSBIW-UHFFFAOYSA-N 500.606 1.905 30 10 KDEE C=CCN1C(=O)/C(=N/NC(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 105377089 AFQIZTFWMTWNTB-NJNXFGOHSA-N 515.617 1.939 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282352045 JLVWFPZBHVMJNR-ILXRZTDVSA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CO)C1 2282862542 DYRJVKWXECKIJJ-LSDHHAIUSA-N 502.464 1.944 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457733 WSUXAIXMGIROAO-HZPDHXFCSA-N 564.711 1.733 30 10 KDEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)C(C)C)o1 20914229 VPEARPCKVSNYNS-AUEPDCJTSA-N 501.573 1.699 30 10 KDEE C=CCN1C(=O)/C(=C/Nc2ccc3c(c2)C[C@@]2(C(=O)N=C(O)N=C2O)[C@@H]2CN(CC)CCN32)C(=O)N=C1S 102616839 ISFAWALUWMOYQJ-QIPRVMPFSA-N 537.602 1.287 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2nc[nH]n2)n[nH]1 1084620964 WTAYWYHLJRVRHN-UHFFFAOYSA-N 508.572 1.430 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(=O)COC)C[C@H]2CC(C)C)nnc1-c1cccnc1 1615161044 KXSUAHKZTJJKNZ-NVGWLYTESA-N 648.827 1.884 30 10 KDEE C=CCn1c(C(=O)N(CCO)CCO)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873562407 BGOWPQUWACXKCO-UHFFFAOYSA-N 508.579 1.095 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CCC=CCCC1)ON1C(=O)CCC1=O 2049382247 OYCATQDGRIRBQD-JOCHJYFZSA-N 558.625 1.682 30 10 KDEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267709338 ZWCCJVDTECQDSS-KRWDZBQOSA-N 505.406 1.146 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281980344 JFCOPNBVCLUIGT-KCQAQPDRSA-N 502.826 1.772 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282335722 TWDRRXJJYOXJDD-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE CN(Cc1csc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360584279 OBFNEWNGJDDNOA-OAHLLOKOSA-N 502.464 1.944 30 10 KDEE C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 575232077 FYQXODZRNSCOTR-REOZGBACSA-N 726.816 1.667 30 10 KDEE C=CCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870581917 JGYSANJCXCFVGW-UHFFFAOYSA-N 510.591 1.318 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282334117 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CN(CC[S@](C)(=O)=NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282844672 HFOWTKKVJQPAGH-YTTGMZPUSA-N 506.456 1.373 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204864997 HVINATMFSNDRES-GOEBONIOSA-N 510.422 1.064 30 10 KDEE COC(=O)c1ccccc1NC(=O)CN(N=Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1C 252624990 QAMHCHQRGOYHMK-UHFFFAOYSA-N 503.519 1.237 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)n1 2282831973 HMGXGGLRGFHDOH-MZXKRHHESA-N 516.429 1.845 30 10 KDEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]12)c1csc(N)c1 101645987 YHXSMTDUJBWRBI-IHMPYVIRSA-N 526.647 1.372 30 10 KDEE C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O 504669306 WOUOTTYQWSFPBE-YMQJKHOJSA-N 531.602 1.910 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 575229441 GNZRKCZTDXRJOT-AIRLFMRTSA-N 525.510 1.111 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1083816650 BNZRPTCUAOMSSH-ZNTAFGJUSA-N 678.861 1.284 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)[C@@H]1c1ccc(C#N)cc1 1890926013 JRQSAFDAVRFAQG-LEWJYISDSA-N 505.608 1.372 30 10 KDEE N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)OC[C@H]4[C@H]5CCC#CCC[C@H]54)C(=O)O)cc3)cnc2[nH]1 2080345207 NRJNHUPCSXOXIP-KIHHCIJBSA-N 659.704 1.395 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2278539247 IOOGQGQSDCXJCF-QGZVFWFLSA-N 505.406 1.194 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1CO 2282853446 CYBUOADQNASEEO-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE COc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2297741229 YRWDUESNURFQRC-HSZRJFAPSA-N 529.615 1.699 30 10 KDEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc(OC)c1 21326929 DYWJJHOGMQGPGC-LSFURLLWSA-N 518.512 1.808 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 106382316 YOUWVNCQJOMMEU-HEDHAKTOSA-N 585.414 1.829 30 10 KDEE CC1=C/C(=C(\c2cc(C)c(O)c(CN(CC(=O)O)[C@]3(O)CO3)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O 150658453 ZENNCFNQHHZLIS-POKSHJSXSA-N 672.665 1.239 30 10 KDEE CC(C)(CNC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O 607739499 NGECZSLVPXAILM-MAQBYERXSA-N 564.676 1.173 30 10 KDEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1 1869927989 KPCNZWCYCGAIMZ-QFIPXVFZSA-N 515.599 1.957 30 10 KDEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870741935 KHIJVMNKOYNGSY-UHFFFAOYSA-N 518.574 1.951 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@]1(=O)CC[C@@H](NC(=O)OC(C)(C)C)C1 2282851796 HFGJICDTIPCMTP-FZAOIFNZSA-N 504.440 1.173 30 10 KDEE CN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 2296203741 CQWGNDCROSGNJP-NDEPHWFRSA-N 519.554 1.732 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1 253560392 ASTBSLFRIVPTKM-FOKLQQMPSA-N 504.665 1.406 30 10 KDEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@@H]2[C@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]321 941263855 QFDPVUTXKUGISP-IYOXPPLSSA-N 542.496 1.698 30 10 KDEE CO[C@@H]1[C@H](OC[C@@H]2C=C(C)C=CC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]3O[C@H](C)[C@H](O[C@@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H](N(C)C)[C@@H]3O)[C@H](C)[C@H](O)CC(=O)O[C@@H]2C)O[C@H](C)[C@H](O)[C@H]1OC 1903865625 YVNNSNPYLOYGDD-XAVQHKIJSA-N 902.085 1.443 30 10 KDEE CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)COCC(=O)ON1C(=O)CCC1=O)C(=O)OCc1ccccc1 2079490176 WLLMEQCUCJTYCV-IBGZPJMESA-N 549.577 1.533 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)[C@H](S(C)(=O)=O)C1 2282606870 SWABKHSVASDCCX-UONOGXRCSA-N 501.436 1.205 30 10 KDEE 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O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862617366 YNSGWSAKZSOIMI-QFIPXVFZSA-N 525.470 1.852 30 10 KDEE CC(C)(C)OC(=O)N1CC(OCCNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2362285042 SQPRXYGSXGDIAR-UHFFFAOYSA-N 503.452 1.498 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866716 UOWWLSDXOURUNI-NVXWUHKLSA-N 524.449 1.454 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O 504170769 RESORBICGDCNNU-DMJVKSPFSA-N 533.618 1.704 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O 2059544865 ADJYXGBSZXWRNW-FICSVKCPSA-N 602.678 1.698 30 10 KDEE Cc1nc(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267466952 JRJIHNOJUOGUAS-ROUUACIJSA-N 504.418 1.763 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)[C@@]12C 2297591015 QPMQPTBEYWNCML-MHZLTWQESA-N 519.510 1.896 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1 2297739594 GEIARGIYRPNJDK-NRFANRHFSA-N 500.577 1.086 30 10 KDEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457732 WSUXAIXMGIROAO-HOTGVXAUSA-N 564.711 1.733 30 10 KDEE CC(=O)O[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]1(C=O)CC[C@H](OC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O)C2 8234210 IDZGCABQJKWSHL-GSMIIGJLSA-N 620.692 1.121 30 10 KDEE in-vitro Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)o1 20834981 ULCVRGQARUUXNX-LPYMAVHISA-N 518.625 1.819 30 10 KDEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068216 NSTVOVIAGKYVCX-HHHXNRCGSA-N 555.609 1.453 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1N 104456844 QNNLXKGTMKUKTQ-VULFUBBASA-N 589.752 1.499 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O 229231375 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n1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267707664 VJDGIWFQZDRVLP-UHFFFAOYSA-N 553.494 1.864 30 10 KDEE Cc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 2297740569 BNPXEZLNLSOQSA-JOCHJYFZSA-N 517.604 1.982 30 10 KDEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)N3CCN(Cc4nnc(CC)o4)CC3)n[nH]2)c1C 59831483 ADQGZBLIUGGKPI-FSJBWODESA-N 513.632 1.632 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](C#N)C(=O)N3)C1 72445703 FBEBBLSARIRQIM-SIIHOXLZSA-N 511.535 1.799 30 10 KDEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cn1 1084399102 BHAWWRHDDMDFRA-UHFFFAOYSA-N 536.629 1.660 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)CC1 1890543687 PCDJXRRFRDMAFZ-QFIPXVFZSA-N 510.635 1.459 30 10 KDEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N(C)C2CN(c3nccnc3C#N)C2)C4)c1 1892186952 RDWAZHUENRJHOT-SFHVURJKSA-N 513.587 1.764 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282829691 IKCPTPQKBCIFJZ-SFTDATJTSA-N 517.413 1.743 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@](O)(CC[C@]4(C)[C@]3(C)CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)C2)O[C@H](C)[C@@H]1O[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2297672787 OBAGDHZPZLEISV-FGOJRWODSA-N 736.896 1.701 30 10 KDEE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O 230024258 KQMZYOXOBSXMII-ZBWAGTGGSA-N 893.740 1.025 30 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C=CCO[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)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 575417180 OATHHXITQNGOMX-AKXSUVPESA-N 652.646 1.511 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN3CCOCC3)cc2=O)nc1C 1870322895 CNAAEFFRSBGOHN-UHFFFAOYSA-N 506.581 1.188 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892129933 AROCPAJWWFYHJN-UHFFFAOYSA-N 517.608 1.563 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282859585 ODLWQPOFDYJPJO-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE CC(C)(CO)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2297717829 FLRUXAUWDKIEPL-OMTDFOSGSA-N 533.662 2.000 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccnc4)[nH]3)cc2)CC1 20832141 MQOROOYOIRVYEB-OEAKJJBVSA-N 515.625 1.313 30 10 KDEE CC/C(C)=N\Oc1nc(NC(=O)NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)nc(N2CCOCC2)n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c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12 941243876 AASZIVFAOBUOTM-QGYAIUEGSA-N 818.822 1.075 30 10 KDEE C[C@]12C[C@H](OP(=O)(O)O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@](O)(C(=O)COP(=O)(O)O)C2 1848433091 NMNCYVKXSXLDHW-MZOYINQSSA-N 520.408 1.792 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 1865722189 LULNLZSQROVHPD-HXUWFJFHSA-N 504.543 1.668 30 10 KDEE CCCCCCCCCC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCC(F)(F)C(F)(F)F 2037521812 HXSSUOUGVQBEEG-LGWBERDYSA-N 686.705 1.521 30 10 KDEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1nccnc1B1OC(C)(C)C(C)(C)O1 2248054781 JBACYWKWISOWKA-UHFFFAOYSA-N 521.424 1.924 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)n1 2267706210 SXYKYUJSJHYUGA-NZSAHSFTSA-N 502.402 1.407 30 10 KDEE CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 102597948 CJFHOFCIRXZKKM-NJCFQMBCSA-N 512.588 1.051 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](/N=C\c2ccc(OC(=O)c3cccnc3)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O 254315974 FVRXJTOOBWFGGL-CEGCDHMJSA-N 556.524 1.803 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575417844 YIVKGVGMDKWGAE-BPTCSDJDSA-N 505.398 1.989 30 10 KDEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1 1083933209 KRJFYCVUENSSJM-UHFFFAOYSA-N 553.487 1.783 30 10 KDEE CC1(C)OB(c2cnc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)nc2)OC1(C)C 2108227623 IYSNKLHMAUZZPA-JOCHJYFZSA-N 504.349 1.542 30 10 KDEE CN1CC(=O)OB(c2cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)c2)OC(=O)C1 198317993 BUBMUGQALYZASY-NRFANRHFSA-N 510.352 1.593 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)cc21 1858635329 QCQZYIIUZKSPRD-UHFFFAOYSA-N 515.588 1.804 30 10 KDEE C=C1[C@]2(CCC(=O)OC2(C)C)C[C@H](O)[C@]2(C)[C@@]13O[C@]14C(=O)O[C@@](C)(C(=C)[C@@]12C(=O)O[C@@H]4C)[C@H]3OC(C)=O 247935034 DPRGNZZNHJTDAH-ONYPZTFPSA-N 516.543 1.672 30 10 KDEE biogenic CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)CC1 1084517753 RXAFTDMXUPNMBL-UHFFFAOYSA-N 523.461 1.774 30 10 KDEE C=CCOc1ccccc1C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)C1 1616107143 AUOXIEYTRAEEFY-WUUFQEEBSA-N 633.746 1.044 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@@]3(C2)[C@@H]1OC(=O)CC(=O)O 2069568566 IQHYZCRCIMPSRN-XGBLLXRYSA-N 566.644 1.295 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1CSCCN(C(=O)OC(C)(C)C)C1 2282334325 ZVIUVPNJQSEWSF-CQSZACIVSA-N 502.468 1.350 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443612 ZEWVGIQHUDEJOX-ZMOGYAJESA-N 605.659 1.540 30 10 KDEE Nc1ccc2c(O)c(N/N=C3\C(=O)C=C(S(=O)(=O)O)c4cc([N+](=O)[O-])ccc43)c(S(=O)(=O)O)cc2c1 136917560 RWBXSLDGKRJTSB-PYCFMQQDSA-N 534.484 1.910 30 10 KDEE CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)[C@@H](O)C(=O)O 1565536650 QBTCPPVLMDFLMU-WRZYETEKSA-N 589.682 1.909 30 10 KDEE CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282491185 KQOHFBPJBKHVIJ-UHFFFAOYSA-N 501.480 1.878 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 106382309 YOUWVNCQJOMMEU-CDOCUNLWSA-N 585.414 1.829 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1 575417076 PSKAPWHLYYIXRO-FIXUIILXSA-N 589.605 1.564 30 10 KDEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762340 HTROLSAOADBMDZ-HXUWFJFHSA-N 512.431 1.989 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](S(C)(=O)=O)C1 2282678815 RIBXJLVKXAZYJN-DZGCQCFKSA-N 500.448 1.810 30 10 KDEE COC(=O)[C@@H](CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282857152 DGGHXIDSYOLITN-CYBMUJFWSA-N 504.436 1.782 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 102563351 UJNSZHDLSCPXLJ-AGGMBTAESA-N 531.543 1.684 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4O)n3)cc2)CC1 1084035691 YRUSTNRHDQYAME-UHFFFAOYSA-N 530.636 1.623 30 10 KDEE CC(=O)NCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870309899 JLKBDRDWOGYPJT-UHFFFAOYSA-N 513.620 1.706 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@@]2(C)O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2058696782 LKWYVXHWASIBBX-BJQKINIISA-N 771.942 1.803 30 10 KDEE COC(=O)[C@H](CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282880641 LTEOQSGTQZGPHI-AWEZNQCLSA-N 504.436 1.782 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068077 XKNXJMYNKRAFIE-PMERELPUSA-N 594.690 1.924 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)c2ccccc2C1=O 106904858 WLYKQFJPOHPJQU-MOVOZSBTSA-N 550.538 1.740 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 110954738 MZEJACXDQORJEC-VFJWVMJUSA-N 516.572 1.784 30 10 KDEE O=C(CCSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20832899 PMHTYHZNGBNZTA-KGENOOAVSA-N 505.582 1.986 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3c(=O)c(=O)[nH]c4ccccc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c1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869931942 NBQJFITYCOIXLN-SFHVURJKSA-N 511.585 1.629 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(CC)CC2)nn1[C@H]1CCS(=O)(=O)C1 1870045383 ZHYSEAONVMCXPU-SFHVURJKSA-N 504.613 1.362 30 10 KDEE COc1nc(CNC(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)nc(N2CCOCC2)n1 1891436682 XCWFSKLMBKGMNI-UHFFFAOYSA-N 510.580 1.838 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267369569 YQVKOMCJOKTYNW-HSZRJFAPSA-N 504.418 1.799 30 10 KDEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 103227854 OQNZXAUOEZPPPM-MBDQKHHZSA-N 525.558 1.959 30 10 KDEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@H]2O 150562601 NFZJAYYORNVZNI-JKTHDUNSSA-N 638.578 1.851 30 10 KDEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C=O)[C@H](OC(C)=O)[C@@H](C)C/C=C\COC(C)=O)C(C)C 1083137973 NOSWYUWKFYBCLC-FBHQBIIPSA-N 511.660 1.864 30 10 KDEE COCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)s1 1084525843 YDSCSDQGJGGHPA-UHFFFAOYSA-N 555.668 1.785 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)O 1565538583 RESORBICGDCNNU-NSTAFZDQSA-N 533.618 1.704 30 10 KDEE COc1ccccc1NC(=O)[C@@H](NN=C1C=CC(=NC(=O)c2ccc(CN(CN)CN)cc2CN)C=C1)C(C)=O 1933290641 QMZNMNLZBWBCHA-SANMLTNESA-N 546.632 1.037 30 10 KDEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854571 UAOVFSACYSGQEY-CABCVRRESA-N 502.468 1.349 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)c(OC)c2OC)[C@@H](C#N)C(=O)N3)CC1 72444582 PZZMQSJIKDGYAM-NVXWUHKLSA-N 511.535 1.799 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n2N)cc1 104457684 JVQGDYDXCGWUTA-BRJLIKDPSA-N 542.626 1.167 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 256020957 WSUXAIXMGIROAO-YCRUDBJHSA-N 564.711 1.733 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504379514 RYCGKKQDCKHFEX-QTTGFBFGSA-N 536.511 1.471 30 10 KDEE biogenic N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CCN1C(=O)c2ccccc2C1=O 1870107465 JWWVOEKQNVZJLL-UHFFFAOYSA-N 503.431 1.598 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 2037769702 HDTGNWORNXOTCR-KIYJRWHVSA-N 823.031 1.556 30 10 KDEE O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12 230491590 HSFACMSIKKWASM-WOJBJXKFSA-N 535.594 1.079 30 10 KDEE C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H](O)[C@@H](C)CCO1)[C@@]2(C)[C@@]31CO1 952844758 WUOBHSFEEMFRHZ-OKUQBYIASA-N 562.612 1.458 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 1084241869 SGWYJVYLFSXEOC-UHFFFAOYSA-N 549.683 1.864 30 10 KDEE COc1cc(C=NNc2nnc(SCCC(=O)NCc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC 1084359560 FKAGJYRUPOORAG-UHFFFAOYSA-N 529.579 1.991 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)CC2)CC1 1890593629 GTBIQVJVKYUWLA-QHCPKHFHSA-N 524.662 1.848 30 10 KDEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2OC)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037264 PRMRJOZHACCAPD-DAFNUICNSA-N 515.617 1.939 30 10 KDEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)c1 21327016 RRBGKYOXNCQUAC-LSFURLLWSA-N 518.512 1.808 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@@H]5CCCN(C(=O)OCC=C)[C@@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@H](O)[C@H]1O 605694415 JDYPYSSFCBOTCA-KOMSFPPOSA-N 701.701 1.401 30 10 KDEE O=C1CCC(c2ccccc2)=C1CC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 952858859 HJHUCEYFOBOHOY-DHLKQENFSA-N 528.569 1.798 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2N)cc1 1083889387 OCUHSNQGNSLODW-UHFFFAOYSA-N 513.580 1.693 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 1084107927 JELWDNDCEBYOPP-UHFFFAOYSA-N 588.672 1.366 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(C#N)cc3)CN2C(=O)[C@H](C(C)C)NC1=O 1615702743 CWPGCBFXNZREHE-TXMHIBJLSA-N 689.839 1.402 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282353776 JMEJHUMFLSORHK-YPSMLTEGSA-N 501.436 1.835 30 10 KDEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(O)c([N+](=O)[O-])c3)CC2=O)cc1 2325880628 VOTIUNLZRHUAFB-CQSZACIVSA-N 511.520 1.881 30 10 KDEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1O 2325917787 JYMIUVCQKXIQKK-QGZVFWFLSA-N 510.576 1.977 30 10 KDEE CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S 33389652 KMNRLPIPFKXPCA-RGEXLXHISA-N 505.666 1.308 30 10 KDEE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 77300876 WVTMNZAPPOMZST-RKCIHFDFSA-N 506.592 1.611 30 10 KDEE endogenous,world COc1cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OCc2ccccc2)cc2ccccc12 167230685 UGENMPCCAUJPMX-LOSJGSFVSA-N 619.727 1.674 30 10 KDEE C[C@@H]1C[C@@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC3=C(O)CCC3=O)C(=O)N3CCC[C@@H]3C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N2C1 257500672 ODKIYTBYJKALOK-BXZMDDNXSA-N 896.011 1.365 30 10 KDEE biogenic CC(C)(O)CCC(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1565536226 QCAZYVAEXLGYLV-XHPGWJHKSA-N 678.816 1.102 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 2037828960 BTWCWPYILQZEJE-SIDFMYDYSA-N 738.736 1.973 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1CNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281938375 NBHMRVSWKJSICK-VNHYZAJKSA-N 502.826 1.772 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NCc3nc(C(C)C)no3)C(=O)[C@@]12C 2297590986 JLBUKKHXTCOPDO-SANMLTNESA-N 524.530 1.981 30 10 KDEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc(Br)c1O 2328616196 XCFTYUKXCXBYKB-ZDUSSCGKSA-N 539.387 1.142 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504379511 RYCGKKQDCKHFEX-NCIBMYPZSA-N 536.511 1.471 30 10 KDEE biogenic C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870587277 KBQWGULHZJZZLA-UHFFFAOYSA-N 517.608 1.658 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C 2058696806 PYLRKBRNWXMGSG-STZOBXNXSA-N 597.746 1.641 30 10 KDEE C#Cc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1 725390878 YMDDNQKUKKKSHC-UHFFFAOYSA-N 639.695 1.177 30 10 KDEE COc1ccc(C=c2c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 1084281717 DWDKOEJMFRLCTL-NRFANRHFSA-N 502.483 1.684 30 10 KDEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 1857790450 BQYCWGPFTCWUCR-UHFFFAOYSA-N 524.445 1.946 30 10 KDEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1866869129 YYAXUNHLHZDVQD-LEWJYISDSA-N 569.669 1.731 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2C[C@H](C)O[C@H](C)C2)nn1[C@H]1CCS(=O)(=O)C1 1869949296 DOXAOKHUMNUGGC-KSZLIROESA-N 505.597 1.834 30 10 KDEE Cc1nc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2359277127 NROSPFZDARKFRP-GBESFXJTSA-N 516.429 1.716 30 10 KDEE CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1 167296914 PPUGEVRMBYCGHM-FYYLOGMGSA-N 584.634 1.139 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 725389784 WBPYTXDJUQJLPQ-JWXNJKGESA-N 916.112 1.834 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CCC=CCCC1)ON1C(=O)CCC1=O 2080345194 CYQAHRNSIGSLNG-SANMLTNESA-N 646.731 1.715 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828176 JWSUJCFSNXUOAE-CVEARBPZSA-N 502.826 1.898 30 10 KDEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461344 JMMFAQZRESBODA-OAHLLOKOSA-N 521.690 1.188 30 10 KDEE COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890579549 PQGYDTMMGMWCAX-UHFFFAOYSA-N 507.635 1.892 30 10 KDEE CC(C)(C)OC(=O)N1CC(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)(S(C)(=O)=O)C1 2379891060 CLZGXLIMANJFSJ-UHFFFAOYSA-N 500.448 1.698 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866139 DBZMYBIVAUSBFN-CVEARBPZSA-N 524.449 1.311 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511239 KYMOJTYCQYCYMG-IRXDYDNUSA-N 502.826 1.898 30 10 KDEE O=C[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 238739603 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CC(=O)[C@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@@H]5O[C@@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 253396395 DRZCTJUHSSLCEB-WVGIKLDQSA-N 544.597 1.711 30 10 KDEE CN1C(=O)NC(=O)[C@@H]2[C@@H]1N=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N2C[C@@H](O)COc1ccc(Cl)cc1Cl 1081828308 POUGMIZRQRGGSB-QOZFMKGLSA-N 550.359 1.813 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN3CCC(O)CC3)cc2=O)nc1C 1870323062 GEIRVMHAYORUEN-UHFFFAOYSA-N 520.608 1.577 30 10 KDEE N#Cc1ccc(COc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(CN3CCC(O)CC3)cc2=O)cc1 1870349305 ICNPMEKJKMNFFA-UHFFFAOYSA-N 508.600 1.951 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4n3CCCOC)CC2)CC1 1891073732 SOOOZGPNWAFYBO-UHFFFAOYSA-N 548.688 1.948 30 10 KDEE C[C@@H]1CC[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)(C=O)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 2069563004 YZANFWDKMDESHV-GTCZPMKTSA-N 664.833 1.613 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@]4(C)[C@@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C=O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 253393660 YOMFFKFXJJOEDV-GMTXHCKRSA-N 925.119 1.940 30 10 KDEE CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](C)C(=O)O 1565535568 IDJSATHWBOPJSV-NRASZTEASA-N 632.751 1.843 30 10 KDEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870586321 SURMCVUVYFUCTH-UHFFFAOYSA-N 518.592 1.942 30 10 KDEE CN(CC(=O)N1CCC[C@H](COc2cc(C#N)ccn2)C1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892314315 MOTMNUWDTJZYHQ-NRFANRHFSA-N 541.630 1.364 30 10 KDEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329013247 DJSYVIANRWNHEA-GFCCVEGCSA-N 511.402 1.939 30 10 KDEE C=CCO[C@@H]1[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[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 504521824 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Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867622841 GSLHFGREUABCIW-GVAUOCQISA-N 554.559 1.759 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1Cc1ccccn1 1870429961 WVEYYWFBBRHVLE-UHFFFAOYSA-N 514.590 1.960 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1 2296943023 DGGKFXMKIHVASO-OAQYLSRUSA-N 502.545 1.481 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[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 504521826 LREVFJBIKFYMNU-KLEACKFNSA-N 652.646 1.511 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(N)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504727823 LTFIGPABABPDBR-RJXLEQFFSA-N 535.527 1.052 30 10 KDEE biogenic Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272031097 FYGOFVFCKGEROA-UHFFFAOYSA-N 550.466 1.701 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(NN=C(C)c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751668 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C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@H](NC(=O)c2cccc(F)c2)[C@H]1O 1616174305 RBQPHYYQGTZPHH-OLKYXYMISA-N 554.575 1.117 30 10 KDEE Cc1nc(SCc2cc(=O)c(OCC(N)=O)cn2CCN2C(=O)CSC2=O)c(C#N)c(C)c1C 1870183975 FQCYJUFCAUXDRZ-UHFFFAOYSA-N 501.590 1.892 30 10 KDEE CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@H](C)C=CC(=O)O[C@H](C)[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H]3O[C@@H]3C=CC(=O)[C@](C)(O)C[C@H]2C)[C@@H]1O 1933223676 KLGADJPDTCIJLO-BSBFNIIMSA-N 700.819 1.458 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](CO)C1 2282883909 HOISLIXLLLEKGW-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)s2)o1 1084505305 HVRJEDWXFIOSPW-UHFFFAOYSA-N 550.656 1.622 30 10 KDEE COCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)CCO 1870324126 WCEAOHGGRNGNIG-UHFFFAOYSA-N 504.609 1.111 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)CC2)CC1 1890876606 MGTOOCWSZGXISF-QHCPKHFHSA-N 521.684 1.093 30 10 KDEE CC1(C)OB(c2cnc(CNS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2029307655 HMLIIPHLOONINJ-UHFFFAOYSA-N 505.427 1.938 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 2065322070 WBPYTXDJUQJLPQ-POOFXMLGSA-N 916.112 1.834 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282015229 LDISPUOJSRNIIA-OLZOCXBDSA-N 501.436 1.205 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 104457749 VJYCESBRHOTRKA-AFUMVMLFSA-N 558.646 1.740 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282881850 DDPNMPOTLCBRJV-FQEVSTJZSA-N 502.420 1.790 30 10 KDEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(N)n1 26295479 KMIPKYQIOVAHOP-KODYPTODSA-N 506.591 1.293 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC(CCCC[S@](C)=O)=NO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1083132525 RAKGKLGSLMTYBD-OLUZXMGCSA-N 525.598 1.139 30 10 KDEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1O 1084564579 CJHQCEXKWMPMLW-UHFFFAOYSA-N 547.619 1.717 30 10 KDEE CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(=O)O 1565535853 OSMRXGFGPXOGSO-UCVQUCELSA-N 632.751 1.987 30 10 KDEE C#CC[C@H]1NC(=O)CC2(CCN(Cc3ccc(F)c(F)c3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O 2080501377 CVVXBHSUOBPFIO-RPBOFIJWSA-N 541.643 1.783 30 10 KDEE COc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCCN1CCOCC1 2329055942 CGBBPCSCBPXSKH-FQEVSTJZSA-N 532.667 1.689 30 10 KDEE O=C(CSc1n[nH]c(N/N=C/c2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20832445 YYHQRHYXNLRVFY-LPYMAVHISA-N 517.593 1.708 30 10 KDEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 104459024 AJMCJXJSRKOUCJ-ZVHZXABRSA-N 530.636 1.498 30 10 KDEE CS(=O)(=O)CCN1C(=O)[C@@H]2[C@H](c3ccccc3C#N)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 247554741 XBKMUHZNACQIMX-YGWSKSRPSA-N 520.567 1.396 30 10 KDEE C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 575232076 FYQXODZRNSCOTR-OKKVWSJQSA-N 726.816 1.667 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)CC2)CC1 1891274200 TVWYRMKCTUCMDR-JOCHJYFZSA-N 510.635 1.805 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)CC2)CC1 1891578988 LSSNRWSNIGIHSO-QHCPKHFHSA-N 504.697 1.878 30 10 KDEE CC1(C)OB(c2nc(=NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)s[nH]2)OC1(C)C 2047615882 KKDMLBDCBBRTOK-HXUWFJFHSA-N 510.378 1.025 30 10 KDEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075674 TVRGPKYONXGKAO-HKBQPEDESA-N 624.716 1.529 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443546 HIRRLBTWUCFROO-FSJBWODESA-N 592.616 1.625 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2OC[C@](C)(OC)[C@H](O)[C@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O 1073323384 QPSZNAZRPBWNKC-OHOLQKCXSA-N 748.952 1.904 30 10 KDEE CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C 1848438603 WVTMNZAPPOMZST-RBDPGBMWSA-N 506.592 1.611 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H](C(=O)OCC)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865735706 BCPRIASMIYIDKB-LPHOPBHVSA-N 524.574 1.145 30 10 KDEE N#Cc1c(NC(=O)COc2cn(C[C@@H]3CCCO3)c(CN(CCO)CCO)cc2=O)sc2c1CCC2 1870323849 JPYFGWHOUSTUCO-SFHVURJKSA-N 516.620 1.253 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2359266664 NBHMRVSWKJSICK-GUTXKFCHSA-N 502.826 1.772 30 10 KDEE C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 504669307 WOUOTTYQWSFPBE-ZNVLJWSFSA-N 531.602 1.910 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4cccc5ccccc45)n3N)CC2)o1 1083892642 WKUMTNRBRMHPDI-UHFFFAOYSA-N 520.623 1.973 30 10 KDEE COCCn1cc(C=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)cn1 1084054234 IYUPDAIPSBWSNB-UHFFFAOYSA-N 500.585 1.788 30 10 KDEE CC(C)[C@H](NC(=O)CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(=O)O 1565535615 ALWHFVLEVMTSPE-QBPIHYEKSA-N 618.724 1.454 30 10 KDEE CC(=O)NCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)cc(Br)c1O 1874432459 GYMGUMKAESPDHC-RMOCHZDMSA-N 506.180 1.604 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C)c3)CC2)CC1 1890902612 UXJASLLDAQXWRU-SANMLTNESA-N 516.708 1.797 30 10 KDEE CC(C)(C)OC(=O)N1CCOC[C@@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282841155 MGSKLAKAGLHPCZ-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2cnc(B3OC(C)(C)C(C)(C)O3)s2)CCS(=O)(=O)C1 2284065936 NKXULGKYYWPCCO-FQEVSTJZSA-N 501.436 1.141 30 10 KDEE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O 143426823 JEECQCWWSTZDCK-QUJHQXMQSA-N 556.660 1.322 30 10 KDEE in-vitro N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 256111927 PSKAPWHLYYIXRO-UTGAJFJKSA-N 589.605 1.564 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 257519057 QBILRDAMJUPXCX-UWFFBNCISA-N 534.646 1.779 30 10 KDEE endogenous,in-man CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O 575232618 HHSJXDOHAGHOKE-KBWMYKLDSA-N 734.925 1.393 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CO)C(=O)O 1565538582 RESORBICGDCNNU-MVAFDLEXSA-N 533.618 1.704 30 10 KDEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1083986012 JVRNSZXFRWUQIW-UHFFFAOYSA-N 559.630 1.789 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890641350 KANGMXUIPKOEPM-UIOOFZCWSA-N 535.674 1.927 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)CC2)CC1 1890948203 WULAWZFQRDSCCR-UHFFFAOYSA-N 523.678 1.253 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@]1(C)CCCN(C(=O)OCc2ccccc2)C1 2282834075 OVMWJLKGLUAFNP-HSZRJFAPSA-N 519.433 1.584 30 10 KDEE O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1 3925368 LLOKIGWPNVSDGJ-AFBVCZJXSA-N 588.705 1.849 30 10 KDEE investigational C[C@H]1C[C@@H](C)C(=O)C=C[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O 936069508 JGNNRPWTNULSRW-XGCHOYMRSA-N 541.682 1.484 30 10 KDEE in-vitro Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1 1084630938 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C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCCN2CCCC2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865721215 MRMNBSBEFOGTHQ-HXUWFJFHSA-N 509.607 1.336 30 10 KDEE CC(C)C(=O)OC[C@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C 2081012562 RVSSLHFYCSUAHY-VEBYGKHWSA-N 501.540 1.764 30 10 KDEE CCOC(=O)N1CCN(C(=O)CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)CC1 2297590991 LVMWJHAQJIIZPX-MHZLTWQESA-N 541.557 1.459 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCO[C@@H](C(=O)N3CCSCC3)C2)[C@H]1c1ccc(C#N)cc1 1892208660 FLIFXPWWGLEBMA-FCEUIQTBSA-N 502.662 1.755 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1O 2282348792 PKQNRBCIGWSIJB-ZNMIVQPWSA-N 502.464 1.990 30 10 KDEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1 104458788 NMAOAKAFYPAQBB-QPJQQBGISA-N 530.621 1.456 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C\[C@@]5([C@H](O)CO)OCC/C(=C\C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O 2058916322 RCKHNABQBNIFRB-OHBQHOBHSA-N 544.597 1.040 30 10 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2069388324 WBPYTXDJUQJLPQ-VWPGNPCDSA-N 916.112 1.834 30 10 KDEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)s1 2360640240 AOKNSHNRYYVOAA-OAHLLOKOSA-N 502.464 1.910 30 10 KDEE C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(C)ccc32)O[C@@H]2OC(C)(C)O[C@H]21 252634445 WNURBCWFBZQYOH-NOWAHVPRSA-N 632.707 1.728 30 10 KDEE O=C(CCSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084212991 BFCVKUKIEBBWDQ-UHFFFAOYSA-N 516.609 1.788 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2ccc(O)c3ccccc23)[C@@H](CO)O[C@H](O)CN=Cc2ccc(O)c3ccccc23)O[C@H](CO)[C@@H]1O 2297731016 OLPZZBWHABRAJU-OISTUGHHSA-N 692.718 1.394 30 10 KDEE C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 160511835 PWPGGFDNLWOQAK-GLYQVZKVSA-N 746.748 1.142 30 10 KDEE CC#CCn1c(N2CCC[C@@H](NC(=O)c3ccccc3C(=O)NCCO)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 504395261 ZFNQEMCRVBLZQE-HSZRJFAPSA-N 663.739 1.341 30 10 KDEE CCc1nnc(CN(C)C(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)o1 1084054958 WAPGADLDNZROOC-UHFFFAOYSA-N 505.561 1.160 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1)c1ccc2c(c1)OCO2 1084147612 CHIAQNIHVFTRCK-UHFFFAOYSA-N 507.583 1.529 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226563 QTHXAKIXXXAPSK-QGZVFWFLSA-N 507.513 1.835 30 10 KDEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1870155293 FVYQLMWBFXBUFK-UHFFFAOYSA-N 502.447 1.939 30 10 KDEE C=CCN=c1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631570 BDIUAWNPFLUKDQ-UHFFFAOYSA-N 515.534 1.518 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@@H]1CO 2282853788 JBTUGVHTAUTAID-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(N)=O)cc1OC 2330743941 YOGIBLMGFJRTQZ-UHFFFAOYSA-N 519.628 1.410 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@]1(C)O 616581781 BNZRPTCUAOMSSH-XUGXMSMSSA-N 678.861 1.284 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C(=NNC(=S)NCc3ccco3)c3cc(Cl)ccc32)cc1 1080436559 HUSOVYPUQJMAJW-UHFFFAOYSA-N 547.018 1.934 30 10 KDEE CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O 1616091711 IEWVWAPEUNWZHD-YJQWPYGTSA-N 656.784 1.827 30 10 KDEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867452336 MMEGLWFQKSWDAR-GOTSBHOMSA-N 540.532 1.992 30 10 KDEE COc1cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc(OC)c1OC 1870155638 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CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O 616585230 GTQCHJYVKDXMRU-BWHSGERESA-N 566.729 1.108 30 10 KDEE CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O 59127547 ZZXIXQRNGZFIQT-JSJITEFISA-N 606.750 1.193 30 10 KDEE C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@@H]1NC(C)=O 504787260 IZTXESWLYZMWTG-ZVOLSIDPSA-N 695.715 1.119 30 10 KDEE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C 575417790 UEDMLPVUDFCAQM-WBMIIQMRSA-N 542.581 1.290 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2OC[C@](C)(OC)[C@H](O)[C@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@H](O)[C@@]1(C)O 1073323383 QPSZNAZRPBWNKC-MNSLSESNSA-N 748.952 1.904 30 10 KDEE COC(=O)[C@]1(C)NC2=C(C1=O)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O 136765389 AZVARJHZBXHUSO-SRQFHZDVSA-N 507.499 1.481 30 10 KDEE CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N2C[C@@](/C=C/Cn3ccc4cc(=O)c(O)cc-4c3)(C(=O)O)CS[C@H]12)c1csc(N)n1)C(=O)O 197644302 RQENDQSLDGLZFP-STQYRTTJSA-N 656.699 1.009 30 10 KDEE N#Cc1c(NC(=O)COc2nonc2C(=O)NCc2ccc(S(N)(=O)=O)cc2)sc2c1CCC2 1872707414 QIMAPSXXUHKPDN-UHFFFAOYSA-N 502.534 1.086 30 10 KDEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325917976 JNCBKSQYPAFSQS-QGZVFWFLSA-N 537.558 1.933 30 10 KDEE C=CCc1cc(OC)c(OC(C)=O)c(O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1 1616183364 JGAQXGYZQUYUIR-PDIHAJQMSA-N 552.529 1.811 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1870109301 QEFQASAFWGZOEW-KRWDZBQOSA-N 503.475 1.960 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@@]3(C2)[C@H]1OC(=O)CC(=O)O 2069568564 IQHYZCRCIMPSRN-PPSIRSCRSA-N 566.644 1.295 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2255873605 MPVRRGAXYOZPIH-UHFFFAOYSA-N 527.431 1.739 30 10 KDEE CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(C)=O 2297721900 MVKSJJXQJVKQHP-PZPBXYJWSA-N 583.741 1.753 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 1565535701 AEFRIPKQXQSQCE-DIWMKFOWSA-N 588.654 1.156 30 10 KDEE CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O 1772716580 GTQCHJYVKDXMRU-HLDJTOICSA-N 566.729 1.108 30 10 KDEE N#Cc1c(NC(=O)COc2cn(Cc3ccco3)c(CN(CCO)CCO)cc2=O)sc2c1CCC2 1870324503 NEOZTOYMJILZJK-UHFFFAOYSA-N 512.588 1.716 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(C)=O 2333245428 HJFSOLRPKRHPEE-SXBFFNLXSA-N 503.677 1.926 30 10 KDEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267366589 IMGRRRPTKCCLIF-GOSISDBHSA-N 504.418 1.751 30 10 KDEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854573 UAOVFSACYSGQEY-HUUCEWRRSA-N 502.468 1.349 30 10 KDEE CCOC(=O)Cn1c(=O)c2c(nc(NN=Cc3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)n(C)c1=O 254528229 RXWCQZYDUKIYAY-UHFFFAOYSA-N 505.491 1.862 30 10 KDEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)CC1 526694612 MORFMYZFCOJXEE-UHFFFAOYSA-N 526.644 1.732 30 10 KDEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 1084656427 MTLOBZWJRDPAKU-UHFFFAOYSA-N 502.429 1.893 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H]2[C@H](NS(=O)(=O)c3cscc3B3OC(C)(C)C(C)(C)O3)CO[C@H]2C1 2282874174 WQCHFXRDXXYMQU-IMJJTQAJSA-N 500.448 1.960 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC=C5C[C@H](O)C[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1078000046 URTQATADKAKTAX-QRDULJTDSA-N 706.870 1.920 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc([N+](=O)[O-])c4)n3)cc2)CC1 1083977616 ISWRNUVOWZIETP-UHFFFAOYSA-N 559.634 1.826 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1085210281 GNZRKCZTDXRJOT-WWBKOGMSSA-N 525.510 1.111 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@H]2CCCO2)cn1CCN1C(=O)CSC1=O 1870540412 YCWRJKOBZANSKA-LJQANCHMSA-N 504.609 1.392 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCCCN2CCCC2)nc1C 1872649157 MEHFXARHJLZFBT-UHFFFAOYSA-N 506.585 1.730 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2058696784 LKWYVXHWASIBBX-XEAAUTRHSA-N 771.942 1.803 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848182 KGWOEABVHUSFBX-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N2CCOCC2)n1 59366827 AQILNXCUGGTBBO-UHFFFAOYSA-N 514.908 1.555 30 10 KDEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)s1 2360641746 AOKNSHNRYYVOAA-HNNXBMFYSA-N 502.464 1.910 30 10 KDEE COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(C[C@@](O)([C@H](C)O)C[C@@H]1O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C3=O 606241599 BVGNXMLARUJGNP-PRFXOSGESA-N 529.542 1.049 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)CC2)o1 1084088364 XXHPNBRZVHTVEU-UHFFFAOYSA-N 531.515 1.195 30 10 KDEE CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC=O 1857791878 NFFYYOMCGKBHBE-UHFFFAOYSA-N 584.700 1.083 30 10 KDEE O=C(NCCN1C(=O)CSC1=O)[C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931604 BKTZUPTZDFVXRB-KRWDZBQOSA-N 518.642 1.839 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870112064 NTWVCKUJUNXQBK-UHFFFAOYSA-N 568.300 1.970 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12C(=O)N(C)c1ccccc12 2297745121 UZVKUFAKCFPMOW-RUZDIDTESA-N 513.572 1.526 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204866192 IIVWWEQELFTTEL-MRXNPFEDSA-N 538.476 1.701 30 10 KDEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 253573797 RVJIVDCXPWKYNT-ZVBGSRNCSA-N 514.484 1.944 30 10 KDEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2267708168 FTRICRKXJXKPRW-HKBQPEDESA-N 509.481 1.895 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282854580 UBPVVCJIGNCBMP-OAHLLOKOSA-N 532.350 1.855 30 10 KDEE C=C[C@@H]1[C@@H](OC[C@@H]2O[C@H](OC(=O)c3cc(O)c(-c4cccc(O)c4)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21 301054294 FWSMZQZCMSGCCU-ZVWBCREWSA-N 586.546 1.057 30 10 KDEE C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@H]12 1070050434 GMCGOZUAKBDYBK-QSKUWHSUSA-N 508.520 1.470 30 10 KDEE biogenic CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211347 BNZRPTCUAOMSSH-MVEDYZSJSA-N 678.861 1.284 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CCO 1870598767 UJJUHVPNNANJDH-UHFFFAOYSA-N 507.591 1.830 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@H]5O 2069402255 GTONGKBINDTWOM-JVDHAGLKSA-N 544.597 1.279 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2COC[C@H]12 2282345406 GXYIIXUKMPKZHH-RBSFLKMASA-N 500.448 1.960 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(OC)c3O)n2)cc1 21079776 HWFBSIHKAFUZDA-SRZZPIQSSA-N 505.582 1.994 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C\c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 33399080 JNBFPGGKMWMCNV-PDHRUYIUSA-N 509.479 1.226 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075586 LIDADTXJROAWNC-MUUNZHRXSA-N 569.636 1.843 30 10 KDEE Cn1nnnc1SCC(=O)Nc1ccc(Cc2ccc(NC(=O)CSc3nnnn3C)c(C#N)c2)cc1C#N 105335005 PBCGKBRFZYQFBL-UHFFFAOYSA-N 560.629 1.529 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869897 ITQNGJNKUIKJDZ-FUHWJXTLSA-N 538.476 1.844 30 10 KDEE Nc1nc(O)c2nc(N/N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1 253575147 UGNCIGZNWHSZBI-LGFVNDECSA-N 535.439 1.450 30 10 KDEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCCN(CCO)CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467757 MKRWCAIQWFEWRD-GDIXZBJFSA-N 548.721 1.447 30 10 KDEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1 1868644019 VYXAXQTTZPJUHK-BJKOFHAPSA-N 546.667 1.895 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@H]3c3cccnc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biogenic NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 255979620 ITHDAFCBITUNSR-NMHIXQHWSA-N 906.083 1.538 30 10 KDEE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 257466643 KQMZYOXOBSXMII-YLBDPFNKSA-N 893.740 1.025 30 10 KDEE endogenous,in-man COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)c1 526695770 ALSDQPFBFXPPJX-UHFFFAOYSA-N 521.599 1.844 30 10 KDEE C#CCOCCOCCOCCOCCNC(=O)O[C@H](C)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)ccc1[N+](=O)[O-] 725430643 OMTHNWBCRDLESW-GZNDMJASSA-N 927.084 1.996 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NCCc3nc(C)no3)C(=O)[C@@]12C 2297591178 WMMRGFOGHNJXMY-VWLOTQADSA-N 510.503 1.209 30 10 KDEE CCOC(=O)c1ccc(NC(=S)N/N=C2\C(=O)N(C)c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 3037164 DQRRJKBRHXCVGC-QQTULTPQSA-N 531.616 1.551 30 10 KDEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084167108 YLULEWJFPAZQRY-UHFFFAOYSA-N 562.590 1.616 30 10 KDEE N#Cc1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)c1 1616125553 FQZSPLYNNYOTIN-LDVJMBRRSA-N 534.602 1.868 30 10 KDEE CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC[C@@H]2C=C(C)C=CC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]3O[C@H](C)[C@H](O[C@@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H](N(C)C)[C@@H]3O)[C@H](C)[C@H](O)CC(=O)O[C@@H]2C)[C@H]1OC 1903865620 YVNNSNPYLOYGDD-AYCACOHRSA-N 902.085 1.443 30 10 KDEE C[C@H](O)CN(CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282506447 SFQDLDXMVBXSFC-AWEZNQCLSA-N 505.468 1.480 30 10 KDEE N#CC(C(=O)NCCN1CCOCC1)=c1sc(=Cc2ccsc2)c(=O)n1-c1cccc(C(F)(F)F)c1 254749642 AVFOTTHSRZGZGD-UHFFFAOYSA-N 534.585 1.931 30 10 KDEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254842788 XZMTZBFLTGYYOF-UHFFFAOYSA-N 591.693 1.187 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO 888087573 ASYTUEHNRQJLRY-ISISGFGSSA-N 599.762 1.196 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3CSc4nc5c(c(=O)n43)CCC5)CC2)CC1 1890367261 PFNKJFRZGTWZMU-OAQYLSRUSA-N 513.708 1.806 30 10 KDEE C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1CCC1=CCOC1=O 2041641769 TZPGGHIYBMWPBI-JLTYOFAOSA-N 566.644 1.871 30 10 KDEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 253573693 RSLLGOUBRPBRQB-UFWORHAWSA-N 502.429 1.893 30 10 KDEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 503918298 SZMXBLNRSKSXJT-JMWCDFBHSA-N 557.596 1.496 30 10 KDEE CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1 575627095 KRTGQDGIPNXUGP-XDMMIKTNSA-O 603.703 1.293 30 10 KDEE in-vitro N#Cc1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)c1 1616126555 GWJIPNBWWZWXKY-CGXNFDGLSA-N 516.547 1.612 30 10 KDEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCOCCO)c(C#N)c(C)c1C 1870309581 FNTBQQFSRSHCKU-UHFFFAOYSA-N 516.620 1.579 30 10 KDEE C=CCn1c(C(=O)NCCNC(C)=O)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873594925 ICQPEKZWICARDQ-UHFFFAOYSA-N 505.579 1.534 30 10 KDEE C=C(CS(=O)(=O)N1CCS(=O)(=O)CC12CN(C(=O)OC(C)(C)C)C2)B1OC(C)(C)C(C)(C)O1 2282494896 DZONHTXQGLNLKP-UHFFFAOYSA-N 506.452 1.224 30 10 KDEE CC1=CC(=C(c2cccc(N(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(N(CC(=O)O)CC(=O)O)C1=O 2297531982 ABGGRHFTENUVAR-UHFFFAOYSA-N 614.585 1.595 30 10 KDEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OC)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]1OC(C)=O 504787258 IZTXESWLYZMWTG-KBCCCDBKSA-N 695.715 1.119 30 10 KDEE C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 2042455704 APZDDWSEXQOLKA-VFISYDACSA-N 570.676 1.295 30 10 KDEE O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCOCCOCC(=O)ON1C(=O)CCC1=O 2049382219 BUKCMSLZFYEMBV-UHFFFAOYSA-N 591.617 1.486 30 10 KDEE O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)C(N2CCOCC2)=C1n1nnc2ccccc21 29748550 CKFFISHRRDWUOR-UHFFFAOYSA-N 512.530 1.030 30 10 KDEE N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c(=O)n1-c1ccccc1 102929303 DKILBANNSHGUBO-ILMMHNRGSA-N 546.630 1.932 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN3CCOCC3)cc2=O)nc1C 1870323055 FXPQQGRJSAZAJV-UHFFFAOYSA-N 506.581 1.452 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCOCC 1870428365 DRLANKRONLDCJE-UHFFFAOYSA-N 509.611 1.943 30 10 KDEE COC1(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282847439 YXQSLFVLWGKHOE-UHFFFAOYSA-N 503.452 1.498 30 10 KDEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 2294347171 ROKTTYBIGUEETE-UHFFFAOYSA-N 506.650 1.687 30 10 KDEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 253569769 MTLOBZWJRDPAKU-UFWORHAWSA-N 502.429 1.893 30 10 KDEE C=C1C(=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]3CC=C3CC=CC(=O)[C@]31C)C(=O)O[C@]24C 257508601 OZDVKLAQLVYYJW-NELHCRBTSA-N 510.539 1.459 30 10 KDEE endogenous,in-man C#CCN(c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)nc(O)c3cc21 504182927 NVHRBQOZEMFKLD-ARNLJNQMSA-N 647.641 1.352 30 10 KDEE CS(=O)(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 642895305 YORFTSRHCQMIKY-UHFFFAOYSA-N 601.722 1.445 30 10 KDEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891148006 PVSYXIXIHBBUCK-HHHXNRCGSA-N 559.733 1.447 30 10 KDEE O=C(NCCOCCOCCOCCOCCOCCOCCOCCO)OC[C@@H]1[C@H]2CCC#CCC[C@H]21 725417410 QAKSTTDFLICWMU-GPOLMCQNSA-N 545.670 1.261 30 10 KDEE C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@@H]12 1070050435 GMCGOZUAKBDYBK-QTAXEJQCSA-N 508.520 1.470 30 10 KDEE biogenic C=CCOc1ccccc1C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@@H](C)CC)NC(=O)C1 1616107142 AUOXIEYTRAEEFY-WPUQPLKZSA-N 633.746 1.044 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(Br)c(OCC)c(OC)c1 1865721792 BNJHCHZBOOAKOO-AWEZNQCLSA-N 521.368 1.251 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)C1 2282596420 FABFSSAVNLMKQG-KGLIPLIRSA-N 501.436 1.205 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282883803 GFNCISGYQNIBIS-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(CCO)c3C)n2)cc1 59887988 DQOCTCHVHOJNFI-SRZZPIQSSA-N 521.629 1.085 30 10 KDEE CCCCN1C(=O)/C(=N/O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 245020816 MIKMJPORDZACJY-HOJFNWINSA-N 561.588 1.519 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(N)=O)C(=O)O 1565537147 BTDCLMSOBQHKFV-CYGCGEMASA-N 574.671 1.977 30 10 KDEE CN1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)CC1 1870155230 CMGGWLISCOGLGI-UHFFFAOYSA-N 515.490 1.034 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282858019 QLSJHPZZZVQAFD-HXUWFJFHSA-N 502.420 1.790 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=[S@](C)(=O)C1CN(C(=O)OC(C)(C)C)C1 2282864910 NAEYYVVEWJGVCD-JGCGQSQUSA-N 504.440 1.125 30 10 KDEE CN1C(=O)[C@@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 103119076 BUODDYKAVROQRX-PDOAKGDFSA-N 505.527 1.342 30 10 KDEE N#C[C@@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C1 256111924 PSKAPWHLYYIXRO-UIZOAGLOSA-N 589.605 1.564 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 616430948 OQGOHWKEUWBKRH-KXSIQWGTSA-N 740.708 1.333 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]2CC(C)C)nnc1-c1ccncc1 1615161710 OXDOQWYENIGJMW-QNVWVOQGSA-N 648.827 1.884 30 10 KDEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1cccnc1 104445114 VXNHGVJCCXVZQV-WGOQTCKBSA-N 529.652 1.703 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc(Br)c1O 105358839 QRHXFLGPRFVAOD-LPRSGXPOSA-N 559.377 1.786 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 111274065 NDXLYWNSWJLYDC-RKKARLDVSA-N 532.571 1.490 30 10 KDEE C=CCn1c(=C(C#N)C(=O)NC[C@H]2CCCO2)sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1=O 254824442 WHFTTZBYUPMORP-QGZVFWFLSA-N 550.622 1.743 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC2=C(C)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504617121 MPDYUGJKEZLSFR-XJTSNBOBSA-N 518.471 1.439 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)[C@@H]1c1ccc(C#N)cc1 1890460530 AQTRWFIHIOCYOT-GOTSBHOMSA-N 524.647 1.134 30 10 KDEE C#CC[C@H]1NC(=O)CC2(CCN(Cc3cccc(OC)c3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O 2080501824 OMCNRLCUAYPRDS-FTJBHMTQSA-N 535.689 1.513 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCCCNC(=O)OCc1ccccc1 2267705920 OKKNYPZXTDILST-UHFFFAOYSA-N 507.422 1.489 30 10 KDEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n2)cc1OC 253576469 VWROGQRJZBNWIT-FSJBWODESA-N 504.617 1.029 30 10 KDEE Cc1cc(O)c2c(c1O)C(=O)[C@@]13C(=C2O)C(=O)[C@@H]2[C@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 256414051 FAZDYVMEXQHRLI-MQSFRSFSSA-N 574.494 1.109 30 10 KDEE N#Cc1ccccc1N=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(N2CCN(c3ncccn3)CC2)n1 1871731774 YXYWEFBYFASIRH-UHFFFAOYSA-N 521.593 1.142 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869081 LRFIVEPNIBYNDR-RDJZCZTQSA-N 524.449 1.454 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@]1(C)O 616586154 HDTGNWORNXOTCR-PRSRXPMQSA-N 823.031 1.556 30 10 KDEE CN1C(=O)NC(=O)[C@@H]2[C@H]1N=C(N/N=C/c1ccc([N+](=O)[O-])cc1)N2C[C@@H](O)COc1ccc(Cl)cc1Cl 1081828319 POUGMIZRQRGGSB-USOGCGETSA-N 550.359 1.813 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1CCNC(C)=O 1870586357 UUCBMYIOZHVCNX-UHFFFAOYSA-N 517.608 1.727 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)CC1 1890847957 HMBUBCILZRTIBA-UHFFFAOYSA-N 502.681 1.733 30 10 KDEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@]12C(=O)N(C)c1ccccc12 101075530 VVCCZDIGKNGPTD-AREMUKBSSA-N 541.582 1.063 30 10 KDEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4cc(Br)cc(Br)c4O)[nH]3)nc2n(C)c1=O 105379951 MRWCTECDCMXWQK-PTXOJBNSSA-N 571.215 1.906 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084394842 RUTLXSZHYQJOTB-UHFFFAOYSA-N 547.667 1.572 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 1565536673 SDQKOBBVHBDGSU-PVGGBTGQSA-N 611.692 1.945 30 10 KDEE C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@@](O)(C[C@@H]2O[C@@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 1848436322 JGKQAKOVZJHZTF-ZVXVJCHISA-N 516.628 1.707 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOCC)c(CN(C)CCO)cc2=O)nc1C 1870323467 SJZYJAXZXAAAJG-UHFFFAOYSA-N 522.624 1.824 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282833789 KFGMBTQMDXETJK-AWEZNQCLSA-N 533.338 1.250 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897136 JTFQKIOAJFAHEE-RCBQFDQVSA-N 502.826 1.658 30 10 KDEE CC(=O)OC[C@@]12C[C@@H]3OC(=O)[C@@H](CC(=O)C=C(C)C)[C@H]3[C@@]1(C)[C@H](O)C[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](OC(C)=O)[C@]2(C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 253529954 CNBPSPDNZJNBAZ-PQZRGFJCSA-N 776.873 1.437 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 504256713 UPUKKDCTWWVPCJ-HOASQCIJSA-N 586.612 1.483 30 10 KDEE biogenic N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccc(F)cc3)C[C@@H]2C(=O)NC[C@H]2CCCO2)cc1 1088613314 YLRKLIHJRCCKSF-IFMALSPDSA-N 515.567 1.900 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287599923 VCAHEIDNTUEGDB-UHFFFAOYSA-N 585.533 1.854 30 10 KDEE [N-]=[N+]=Nc1ccc(C(=O)NCCCCCCO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)c(O)c1 195772007 VIWRRYSBYBSLPL-UVLLPENVSA-N 703.499 1.209 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 936069750 QDAVFUSCCPXZTE-QITCZRHGSA-N 918.128 1.627 30 10 KDEE in-man Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4cc(Br)c(O)c(Br)c4)n3)n2C)n(C)c1=O 1084331488 XWNIJHOSMICPQU-UHFFFAOYSA-N 585.242 1.917 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CO)O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 1307243298 COBOGHRNRJTFBS-NZJPAESBSA-N 608.766 1.417 30 10 KDEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1861501099 SEMCXCWQQFUZKX-HXUWFJFHSA-N 513.547 1.397 30 10 KDEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231163 CBBJCCVZMYKYRI-UHFFFAOYSA-N 511.608 1.257 30 10 KDEE CC(C)(C)OC(=O)N1CCOC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282835463 VDRKQHPFSKAZDO-CQSZACIVSA-N 503.452 1.498 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(NN=C(C)c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751639 BXKTVXAUDRUJAX-INIZCTEOSA-N 508.535 1.424 30 10 KDEE O=C(CSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083957846 MBLLFYPEBJSQBZ-UHFFFAOYSA-N 546.591 1.911 30 10 KDEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc(Br)c1O 2327751621 VNTBFGCDNOVYDL-HNNXBMFYSA-N 573.404 1.796 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n2N)cc1 20913537 BMARTSMXHPLPGW-RPPGKUMJSA-N 525.591 1.919 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3noc(Cn4ccccc4=O)n3)C(=O)[C@]12C 1075946585 WQVXKORLWADVAW-GHMVGRGESA-N 546.536 1.994 30 10 KDEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3nc[nH]c3c2)[nH]1 1871628479 VPNMLACNJYSMKH-UHFFFAOYSA-N 505.608 1.816 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCc3nc(C)no3)C(=O)[C@@]12C 2297591317 PSXWHZUTDZIFIA-VWLOTQADSA-N 510.503 1.556 30 10 KDEE CC[C@H](C)[C@H](CO[C@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@H](N)CS 72131514 PGOKBMWPBDRDGN-NHFPKVKZSA-N 559.795 1.747 30 10 KDEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 135846487 BQJXYVIJSRAKOB-NXLSWJSLSA-N 559.616 1.601 30 10 KDEE COc1ccc(C=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1O 254295413 URJXQIOJSDHRBJ-UHFFFAOYSA-N 535.648 1.579 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC 575133036 LMUKNGXVZWJANM-ANZHIAHLSA-N 541.711 1.237 30 10 KDEE biogenic CCc1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)o1 1084582696 KIGZTYNEJSJAKF-UHFFFAOYSA-N 512.556 1.846 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)n1 2282492463 RDYUUGMYEAKVDV-SFHVURJKSA-N 520.417 1.035 30 10 KDEE NS(=O)(=O)c1ccc(NN=Cc2cccc(C=NNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 254833745 LUDSQGZCAHAZNF-UHFFFAOYSA-N 562.546 1.690 30 10 KDEE CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@](C)(O)C(=O)C=C[C@@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)OC(=O)C=C[C@H]2C)[C@H]1O 299817009 RZLRMVZBGPHYJA-VNYRLKHHSA-N 686.792 1.212 30 10 KDEE CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)[C@H](O)C(=O)O 1565536651 QBTCPPVLMDFLMU-YQRLHXSYSA-N 589.682 1.909 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3c4c(nn3[C@@H]3CCS(=O)(=O)C3)CCC4)CC2)CC1 1890455058 CKMIIPRURXKWOF-JOCHJYFZSA-N 531.723 1.382 30 10 KDEE C=CCNC(=O)NC(=O)CS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195348783 UYSQIJPMRXHCOZ-OAQYLSRUSA-N 529.571 1.795 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)CCS(=O)(=O)C1 2284065606 JLWMCNJHKXCVEE-HXUWFJFHSA-N 501.436 1.141 30 10 KDEE Cn1c(=O)[nH]c(=O)c2c1nc(NN/C=C1\C=C(Br)C=CC1=O)n2C[C@H](O)COc1ccccc1 137030323 NJYPRLPKEUKZFE-VOMSXAGXSA-N 529.351 1.081 30 10 KDEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(CCO)c3C)[nH]2)cc1 253566559 JBZWDLGOBHLZHE-YDZHTSKRSA-N 549.683 1.818 30 10 KDEE CC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5CC=CC(=O)[C@@]5(C)[C@@H]4CC[C@]32C)C1 953121650 FYXDMSFPWCORTF-FHNWAUSPSA-N 616.748 1.966 30 10 KDEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@H](CC(C)C)C(=O)O)C3=O)cc1 1867474273 AUIAYPSSIGOTLQ-FDFHNCONSA-N 520.542 1.562 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCO)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 888087571 ASYTUEHNRQJLRY-FKJJVMBQSA-N 599.762 1.196 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(=O)c2ccccc2)c(OC)c1 1865722721 YJNDJRZXEFWREE-LJQANCHMSA-N 518.526 1.309 30 10 KDEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870434165 AUEDCNCBIZXDMY-UHFFFAOYSA-N 504.547 1.893 30 10 KDEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871533775 PWXZOGOTPADRGK-UHFFFAOYSA-N 508.608 1.855 30 10 KDEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccn1 20835777 WAHKGJLOURHPLR-MFKUBSTISA-N 516.609 1.788 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1O 888084969 YCFZVNZFWVBPOT-FXNSXDGESA-N 902.085 1.179 30 10 KDEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ccc(N5CCN(C)CC5)nn4)CC3)n[nH]2)c1C 1891116047 YYTDNSUDYILCBV-UHFFFAOYSA-N 504.643 1.970 30 10 KDEE CCOc1cc(C=Nn2c(CNC(C)=O)nnc2SCCCO)ccc1OCC(=O)N(CC)CC 2330797016 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1088574934 WLPUKOPSEZUIPO-HHUDUZJQSA-N 564.672 1.404 30 10 KDEE CN(CC(=O)N1CCC(COc2ncccc2C#N)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892314223 HGFAOKPFSVBNGW-UHFFFAOYSA-N 541.630 1.364 30 10 KDEE CCOC(=O)Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)n(C)c1=O 8892089 FZMIYOZJBKMWSP-DHRITJCHSA-N 505.491 1.862 30 10 KDEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)o1 20834954 ADWMXLZQQMNTQJ-CIAFOILYSA-N 505.582 1.904 30 10 KDEE Cc1cccn2c(=O)c(C=Nc3ccc(S(N)(=O)=O)cc3)c(Nc3ccc(S(N)(=O)=O)cc3)nc12 254301367 HBIUETMLLQLUSD-UHFFFAOYSA-N 512.573 1.792 30 10 KDEE C[C@H]1C[C@H](O)[C@@]2(O)O[C@H]3C[C@@]4(C=O)[C@H]5CC[C@@]6(C)[C@](O)(C7=CC(=O)OC7)CC[C@@]6(O)[C@H]5CC[C@@H]4C[C@@H]3O[C@H]2O1 1076497478 ZROMRLOBUYCHGL-BVYZFYQESA-N 548.629 1.116 30 10 KDEE COC(=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@H]3[C@@]13O[C@@H]23 1076500195 QBOFNNDGXMMAOI-PTBSNFPLSA-N 560.596 1.879 30 10 KDEE Cc1c(C#N)c2ccccc2n1CC(=O)N1CCN2C(=O)[C@@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1615709046 MCPYLVSEZKCHKY-PXJZQJOASA-N 621.702 1.290 30 10 KDEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(C)C 1868808740 DYKFFJKFQYVRAO-ZEQRLZLVSA-N 502.681 1.951 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN3CCN(C)CC3)cc2=O)nc1C 1870323131 ILXAHCQSYURXOE-UHFFFAOYSA-N 519.624 1.367 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc(OC)c1OC 104455817 JHVFAHBUCXKJPM-CVKSISIWSA-N 604.715 1.943 30 10 KDEE C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 142844275 URPYUQKNOIOURL-SKPFHBQLSA-N 507.701 1.815 30 10 KDEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254746764 JJCHCJFAUGZFAP-UYRSBZGGSA-N 625.631 1.797 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862576388 TUIYXQNPPFSWIL-BXKMTCNYSA-N 511.575 1.948 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358704 HEBMZCWYZJBTJE-STQMWFEESA-N 508.855 1.959 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2COC[C@H]12 2282345401 GXYIIXUKMPKZHH-KFWWJZLASA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1O 2282879776 YYHWDYCEAYUTSK-BMFZPTHFSA-N 502.464 1.990 30 10 KDEE CCN1CCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457382 HAFDUNPEIIHFEF-OAHLLOKOSA-N 521.690 1.096 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068354 SGCBSOWFTCURJL-HKBQPEDESA-N 622.700 1.305 30 10 KDEE CS/C(=N\S(=O)(=O)c1ccccc1)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254302275 BFTUEJZVKGKDSJ-DPQAEQMUSA-N 577.655 1.911 30 10 KDEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCOc3cccc(C)c3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254754577 MUXIBUNQUDYDGZ-UYRSBZGGSA-N 625.631 1.797 30 10 KDEE COc1cc(C=NNC2=c3ccccc3=NC2=O)ccc1OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 254818128 DJNOKOMSPAQRQY-UHFFFAOYSA-N 538.564 1.402 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(N4CCN(C)CC4)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890694727 YUKRVWBQEIHEFL-SVBPBHIXSA-N 548.717 1.842 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@@H]1O 2296549653 SZYSLWCAWVWFLT-LGAJFTBJSA-N 608.766 1.417 30 10 KDEE Cc1cc(O)c2c(c1)C(=O)[C@@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@@H]1[C@@H]1[C@@H](O)[C@@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]321 941263857 QFDPVUTXKUGISP-PBWACACASA-N 542.496 1.698 30 10 KDEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1 1084004904 HCJDREZZRAQJMV-UHFFFAOYSA-N 572.706 1.971 30 10 KDEE CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@@H]3CC[C@@]4(O)C(=O)CO)[C@]2(C)CC1)[C@H](O)C(=O)O 1565537242 NGECZSLVPXAILM-NDFRNVORSA-N 564.676 1.173 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCCn3ccnc3)c(CN3CC(O)C3)cc2=O)sc2c1CCC2 1870325665 IPJMBMRUAJGQSW-UHFFFAOYSA-N 508.604 1.751 30 10 KDEE C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C=CC=CC=CC=CC=CC(=O)NC2=C(O)CCC2=O)COC(=O)[C@@H]2C[C@@H](C)CN2C1=O 2297721830 ODKIYTBYJKALOK-VGAXAQTRSA-N 896.011 1.365 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C\Nc2ccc3c(c2)C[C@@]2(C(=O)N=C(O)N=C2O)[C@@H]2CN(CC)CCN32)C1=O 102567636 XFFSMSYIBIKXJY-QIPRVMPFSA-N 521.534 1.551 30 10 KDEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)sc2c1 1865984381 DFEQNFBYEHHHAI-SFHVURJKSA-N 562.651 1.799 30 10 KDEE CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@@H]1C(=O)N[C@H](c1cc[n+]2n1CCC[C@H]2C(=O)O)[C@@H](C)CC 256011771 XRVWEWLMRRABGU-VLQWFNRASA-O 549.693 1.986 30 10 KDEE Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 504143247 HTDWURKTYZHNCE-KKUFGCHNSA-N 503.584 1.916 30 10 KDEE COC(=O)[C@@H]1O[C@@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504745763 REVXPVUNZDHHOM-LJZJIMFHSA-N 535.424 1.997 30 10 KDEE in-vitro C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCC3(CC2)OCCO3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724548 QWLSPBKLUXHJSD-IBGZPJMESA-N 524.574 1.145 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)CC1 1890906877 PERDLRIVQILMHY-SANMLTNESA-N 516.708 1.878 30 10 KDEE CC(C)(C)OC(=O)NCCN1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282883209 XIOGGZRMYUFEMA-UHFFFAOYSA-N 501.480 1.878 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc(OC)c1OC 104460340 DPUFPBHMWLKNDV-VULFUBBASA-N 590.688 1.979 30 10 KDEE CC1=C/C(=C(\c2cc(C)c(O)c(CN(CC(=O)O)[C@@]3(O)CO3)c2)c2ccccc2S(=O)(=O)O)C=C(CN(CC(=O)O)CC(=O)O)C1=O 150658454 ZENNCFNQHHZLIS-KUSDHMTMSA-N 672.665 1.239 30 10 KDEE C=NN=C1C=C/C(=N\CCCN(C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 521838259 FNLKJRIZDFVGJY-VMGCNTLDSA-N 532.671 1.768 30 10 KDEE CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1 1772502490 KMIPKYQIOVAHOP-UHTXWYRTSA-N 506.591 1.293 30 10 KDEE CC(C)[C@@H](NC(=O)CCOCCNC(=O)OC[C@@H]1[C@H]2CCC#CCC[C@H]21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 1857792163 OSYNANIXGPEZED-XINFYQGXSA-N 670.808 1.764 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1870143847 FIXSEHFJEWIYGN-UHFFFAOYSA-N 528.573 1.835 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CN(CC)CCO)cc2=O)nc1C 1870323151 JEYUAQPQKNKCLP-OAHLLOKOSA-N 508.597 1.169 30 10 KDEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCCO)cc1OC 1874436311 VTNUHBXPXRBKCP-AFUMVMLFSA-N 506.629 1.917 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 98209026 ANFYVAHJWGJYAT-MYKUNVBTSA-N 826.549 1.834 30 10 KDEE in-vitro C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O[C@@H]2CC[C@H](O)[C@H](C)O2)[C@@]3(O)[C@@H](C)O1 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CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCOCCO)CC1 1870324423 JYNYGINEKIXWDH-UHFFFAOYSA-N 515.636 1.044 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(C(=O)NCc4cccs4)CC3)CC2)CC1 1891298390 FBORBQKKGMTRHG-UHFFFAOYSA-N 501.697 1.928 30 10 KDEE COCCNC(=S)N/C(=N\c1nc(C)cc(C)n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14161395 VZCOMBSQRHMPLK-HXUWFJFHSA-N 513.624 1.176 30 10 KDEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104435481 YLULEWJFPAZQRY-WSDLNYQXSA-N 562.590 1.616 30 10 KDEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150456221 QSJDBOJKFAQDQW-JGCGQSQUSA-N 638.743 1.919 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3ccc(C(N)=O)cc3)C(=O)[C@]12C 1075946554 QPMQPTBEYWNCML-CBKWDGJCSA-N 519.510 1.896 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](N=Cc2ccc(OC(=O)c3cccnc3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2053614688 FVRXJTOOBWFGGL-DWVJAJOPSA-N 556.524 1.803 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1 2287599973 VWPDKEFJJYPELC-UHFFFAOYSA-N 585.533 1.854 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c(=O)c(=O)[nH]c4ccccc43)C(=O)[C@@]12C 2297591300 KJTHZOSRLPXFJK-NDEPHWFRSA-N 531.521 1.862 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@@H](CO)O[C@@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 257199183 VWPIOIFBLJCXDC-QLNQPNRJSA-N 648.794 1.517 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1083888355 ORMDNQGBHYQCLA-UHFFFAOYSA-N 522.525 1.251 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4cccc5ccccc45)n3N)CC2)o1 1084039366 TVFSTFAZQBSPKZ-UHFFFAOYSA-N 506.596 1.719 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@H](OC)CN(C(=O)COC)C[C@@H]2CC(C)C)nnc1-c1cccnc1 1615161045 KXSUAHKZTJJKNZ-QNVWVOQGSA-N 648.827 1.884 30 10 KDEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874432778 WXTPIOFKIUXXMG-JFLMPSFJSA-N 533.655 1.134 30 10 KDEE COC(=O)[C@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)NC(=O)OCc1ccccc1 2258183470 SVFOQQHKXROZKC-VXKWHMMOSA-N 500.577 1.494 30 10 KDEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(O)=C2C(=O)[C@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O 941201369 FCJSKLXVEWURBD-VSUXJJJQSA-N 641.758 1.913 30 10 KDEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084249523 STJSRNWIOJCJSW-UHFFFAOYSA-N 536.552 1.641 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CSc3nnnn3C)cc2=O)nc1C 1870226464 IKSVYXTUHWHXDC-UHFFFAOYSA-N 505.582 1.809 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc([N+](=O)[O-])c1O 21326743 GTDWXHAYMMPLQR-LSFURLLWSA-N 515.512 1.750 30 10 KDEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075539 SGICPKZYJQOFKK-SSEXGKCCSA-N 610.689 1.139 30 10 KDEE CN1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)CC1 1870155481 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C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCCN(CCO)CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748476 MKRWCAIQWFEWRD-VGPRQCTRSA-N 548.721 1.447 30 10 KDEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075689 BRKYXUWTZKDUCM-LJAQVGFWSA-N 582.679 1.758 30 10 KDEE CN(C)c1cccc2c(S(=O)(=O)O[C@H]3[C@@H](n4c(N=[N+]=[N-])nc5c(N)ncnc54)O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]3O)cccc12 197299719 XFKGXLVNEAKEQS-JPCHKZQCSA-N 781.487 1.945 30 10 KDEE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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 198658037 VJYKVCURWJGLPG-IQZGDKDPSA-N 556.660 1.166 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H](C(=O)OCC)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865735707 BCPRIASMIYIDKB-QFBILLFUSA-N 524.574 1.145 30 10 KDEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282500380 XNOYHMLACREAIX-FZAOIFNZSA-N 506.456 1.419 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1F 2297743430 JEMDVBOLNLEDFF-OAQYLSRUSA-N 504.536 1.915 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068348 SEWKVXYKMMLCOU-MUUNZHRXSA-N 567.620 1.619 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)c(OC)c3)nc3c2c(O)nc(=O)n3C)c1 606629848 HTLFKBLOZKQLFO-KRWDZBQOSA-N 508.535 1.998 30 10 KDEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1N 1084536819 NEJIWEFZANFUDI-UHFFFAOYSA-N 520.645 1.600 30 10 KDEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2047617111 VBLLSALGAPQOQO-UHFFFAOYSA-N 506.415 1.323 30 10 KDEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267410550 LDMJPZABUXCZQA-OALUTQOASA-N 504.418 1.797 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@H]1CO 2282853787 JBTUGVHTAUTAID-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 107052649 WKEWBTKTJITWBL-FLOSOGMCSA-N 537.533 1.627 30 10 KDEE COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 254398746 BYGMQHPCBGZFMS-QGZVFWFLSA-N 508.535 1.337 30 10 KDEE C=CCOC[C@@H](O)Cn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 606630058 LXWMFGXUINXCCM-DQLGQVMGSA-N 517.384 1.831 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](CCC(N)=O)C(=O)O 1565535677 OIKRAKPYDRLIKA-HCUSCULISA-N 689.803 1.088 30 10 KDEE CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)C[C@]12C 1848438601 WVTMNZAPPOMZST-CQXCOFHHSA-N 506.592 1.611 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 2267365847 WNOKTFZUDPAHOR-UHFFFAOYSA-N 504.418 1.799 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 2296169456 UJNSZHDLSCPXLJ-OAQYLSRUSA-N 531.543 1.684 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2CC(=N/N=C3/NC(=O)CS3)[C@H]3OC[C@H]2O3)c1=S 254384537 WMTPKHIYDAYFSU-YRNRMSPPSA-N 540.635 1.706 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C4CC4)[C@@H]3c3cccnc3)CC2)CC1 1890354394 NGWRMKJLXRZSMJ-CLJLJLNGSA-N 511.692 1.488 30 10 KDEE C=C(C)C(=O)OC[C@@H](O)CN(C[C@H]1CCC[C@@H](CN(C[C@H](O)COC(=O)C(=C)C)C[C@@H](O)COC(=O)C(=C)C)C1)C[C@@H](O)COC(=O)C(=C)C 263589689 PIOFJVSXOWAERH-CCNCOXRCSA-N 710.862 1.318 30 10 KDEE N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4ccccc4C(=O)N3)CC[C@@H]2O)cc1 1614976704 SRTVGKKKDWMDMH-XSDLRHBJSA-N 504.587 1.738 30 10 KDEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(O)c(OC)c1 1865724431 NMFDANDAONPWIC-SFHVURJKSA-N 516.595 1.978 30 10 KDEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CN3CCC(C(N)=O)CC3)cc2=O)cc1 1870351001 IMYHCYOGEGACDZ-UHFFFAOYSA-N 509.588 1.692 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@H]2CSCCN(C(=O)OC(C)(C)C)C2)n1 2282836337 IPGYFSRDSWAXSG-AWEZNQCLSA-N 502.468 1.350 30 10 KDEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457600 RHDVIIRYLKLWKN-MRXNPFEDSA-N 564.711 1.733 30 10 KDEE Cc1cc(CNC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2360640360 CNJBXPURGOBELU-OAHLLOKOSA-N 502.464 1.910 30 10 KDEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 2665659 GPZXHHVMTRUILW-ZHHPLPSFSA-N 545.573 1.774 30 10 KDEE CN(O)C(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O 27184827 DFLDWAXORWTSDZ-UHFFFAOYSA-N 546.577 1.296 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 504348290 ANFYVAHJWGJYAT-XOEWZMMSSA-N 826.549 1.834 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(O)nc(=O)n3C)c1 606630722 ZZLANDLFGBMGGR-OAHLLOKOSA-N 503.519 1.606 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OC)c1OCc1cccc(C)c1 1865721859 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CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC 575133066 ZXSDZRVDIZJAGZ-JXUWSRBQSA-N 704.887 1.670 30 10 KDEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 1084599435 KUWWXOOXBKOKOB-UHFFFAOYSA-N 502.516 1.911 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2N)cc([N+](=O)[O-])c1O 1084608967 UUQCEYKXMUXZST-UHFFFAOYSA-N 500.497 1.994 30 10 KDEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(C)CC1 1870324592 QYISQMPBNUZDOP-UHFFFAOYSA-N 512.636 1.171 30 10 KDEE CCN(CC)c1cccc(OCC#CCNC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCCOC)c1 1891037898 DCKQXJKJHDMSHX-UHFFFAOYSA-N 509.607 1.734 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H](O)C1 2282493655 UWGYOOPWWXZIHJ-CQSZACIVSA-N 503.452 1.186 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O 2333326775 NFRGTPKVKNBLRN-NYALCITCSA-N 541.619 1.252 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCOCC4)[nH]3)CC2)o1 253559840 ABLLJQOLISIGSR-LQKURTRISA-N 606.717 1.709 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 263620242 ANFYVAHJWGJYAT-MLGPHKDUSA-N 826.549 1.834 30 10 KDEE in-vitro Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4cc(Br)cc(Br)c4O)n3)[nH]c2n(C)c1=O 1084095314 MRWCTECDCMXWQK-UHFFFAOYSA-N 571.215 1.906 30 10 KDEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862710942 ICECZAPQCAVGHG-DEOSSOPVSA-N 512.559 1.985 30 10 KDEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870387599 LCPNZXQDHMMESB-UHFFFAOYSA-N 504.609 1.577 30 10 KDEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(CCO)CC2)SC1=S 2314435763 KMNRLPIPFKXPCA-UHFFFAOYSA-N 505.666 1.308 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)c(OC)cc2OC)[C@@H](C#N)C(=O)N3)C1 72445679 SLIGAQDUIGAGPD-MUKKUYKPSA-N 511.535 1.799 30 10 KDEE [N-]=[N+]=Nc1ccc(/C=C\[S@](=O)c2nc3c(=O)nc(N)[nH]c3n2[C@H]2C=C(O)[C@@H](COP(=O)(O)O)O2)cc1 137191604 NJGWWFGARBGAMJ-CXMSHFHTSA-N 536.423 1.871 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO 575366282 ASYTUEHNRQJLRY-YIGJPYSKSA-N 599.762 1.196 30 10 KDEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873562810 UJZIFLVRUWQDSE-UHFFFAOYSA-N 505.583 1.648 30 10 KDEE CC(=O)O[C@@H]1C[C@@](C)(C(=O)O)C[C@H]2C3=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C 2112374778 OBFDSOYVKVRFGY-AMOOUWCYSA-N 880.978 1.787 30 10 KDEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2282850033 KFVIVXAEIZMCIO-UONOGXRCSA-N 502.468 1.349 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2N)cc1 20913374 MABANJRFDUWBRU-BHGWPJFGSA-N 515.552 1.981 30 10 KDEE C=CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S 34890825 RTGJADOBLJYTDE-KFXIKWRMSA-N 513.601 1.258 30 10 KDEE C[C@H](CC1(c2nn[nH]n2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCC[C@H]1C#N 201562757 NVSWJKWHLUTHLP-NLFFAJNJSA-N 597.724 1.919 30 10 KDEE COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)c2=O)cc1 102929294 MDITVXTWXLZILC-UMIMOJHWSA-N 532.603 1.697 30 10 KDEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 256020863 GWHNUPZKSRBONY-WVPQOYQPSA-N 522.674 1.567 30 10 KDEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCN2C(=O)C[C@@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)C=C1 585657655 WNXBWVSJOGEXJH-WTLFBXFSSA-N 570.674 1.859 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc(OC)c1OC 104460349 MMBIGHXHTILCKB-VULFUBBASA-N 606.687 1.215 30 10 KDEE COC(=O)C(=NNc1ccc(C)cc1)S(=O)(=O)CS(=O)(=O)C(=NNc1ccc(C)cc1)C(=O)OC 254716794 UJCQVTWYTYZMCI-UHFFFAOYSA-N 524.577 1.588 30 10 KDEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)c(OC)c1 1084199318 FXKMIDVHQSMQIK-UHFFFAOYSA-N 518.512 1.808 30 10 KDEE CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1 34306488 KMIPKYQIOVAHOP-RIILCRRVSA-N 506.591 1.293 30 10 KDEE CCOC(=O)NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253565472 HTYYTFFVYYFVDS-YDZHTSKRSA-N 513.584 1.946 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[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 616585334 LREVFJBIKFYMNU-KWAPVOBFSA-N 652.646 1.511 30 10 KDEE CCCNC(=O)CSc1nnc(COC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874498732 DGINUKCQBQHRQG-MFKUBSTISA-N 506.629 1.645 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)/C(=N\NC(=S)NCc3ccco3)c3cc(Cl)ccc32)cc1 100902888 HUSOVYPUQJMAJW-OOAXWGSJSA-N 547.018 1.934 30 10 KDEE N/C(=N\OC(=O)CSc1nc2ccccc2c(=O)[nH]1)c1nonc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 103565179 GKWXLWSSJIOWLT-UHFFFAOYSA-N 579.580 1.229 30 10 KDEE CC(C)(CNC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O 607739498 NGECZSLVPXAILM-KWQSFJOUSA-N 564.676 1.173 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 2296938874 FDGSERYHDNJIFJ-VWLOTQADSA-N 513.572 1.526 30 10 KDEE O=C(N[C@@H](O)[C@@H](O)NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)F 105414454 QBWFLSRZJHUPAD-XIXRPRMCSA-N 516.138 1.385 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 1870097909 DCHHIXIEFDUUFK-UHFFFAOYSA-N 512.552 1.920 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)C1 2281995511 DJLZKMYCEHCVNX-KGLIPLIRSA-N 501.436 1.205 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CO 2282351990 IRYDICICJPYPFO-GJZGRUSLSA-N 502.464 1.944 30 10 KDEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 21326888 YGDSCRASFANQFI-AUEPDCJTSA-N 502.513 1.477 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@@H]2CC(=NNC(N)=S)[C@H]3OC[C@H]2O3)c1=S 254869491 XBXYAPSMELSIRP-RKVPGOIHSA-N 500.614 1.320 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 504256714 UPUKKDCTWWVPCJ-PPWDINHRSA-N 586.612 1.483 30 10 KDEE biogenic N#Cc1ccc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1 1088616486 XKLJEGCDQJGHHM-RAZUEPIFSA-N 506.475 1.188 30 10 KDEE CCn1nnc2c(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)ncnc21 1891019683 QYFPYNCXQPSBTH-FGZHOGPDSA-N 519.635 1.855 30 10 KDEE CCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891509793 TZLLSYZYANJYFT-UHFFFAOYSA-N 504.635 1.931 30 10 KDEE CO[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@H](C)C=CC(=O)O[C@H](C)[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H]3O[C@@H]3C=CC(=O)[C@@](C)(O)C[C@H]2C)[C@@H]1O 1933223678 KLGADJPDTCIJLO-HEITYBLOSA-N 700.819 1.458 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2c(O)ccc3ccccc23)[C@H](CO)O[C@H](O)CN=Cc2c(O)ccc3ccccc23)O[C@H](CO)[C@@H]1O 2297681254 UQDZTVYOULVNSL-QZTRYRPESA-N 692.718 1.394 30 10 KDEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)c1O 104439728 IXOFTRFDZPPGFL-ZVHZXABRSA-N 560.662 1.632 30 10 KDEE C=C1C[S@+](O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1 1085917452 VSICTEOVOISODT-VDDYWJPWSA-O 500.509 1.400 30 10 KDEE C=CCO[C@H]1[C@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H](OC)[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 1775956704 OATHHXITQNGOMX-KLALODMASA-N 652.646 1.511 30 10 KDEE in-vitro CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc1 1866874015 XTLUQVYDEHXQSR-MGPUTAFESA-N 517.633 1.993 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2297749054 GTQCHJYVKDXMRU-GTMWFSDMSA-N 566.729 1.108 30 10 KDEE NC(N)=NCc1ccc(C[C@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 140939976 WMTPJYLLGLWCDT-VWLOTQADSA-N 550.685 1.632 30 10 KDEE Cn1c(=O)cc(N[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3Cc3ccccc3C#N)C2)n(Cc2ccccc2C#N)c1=O 504800175 JHBZCPZIKAFEEU-VWLOTQADSA-N 578.633 1.328 30 10 KDEE CCOC(=O)N1CCN(C(=O)C(/C=C2/C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)CC1 585673536 HAKJLHAVMFORSH-AYZNEBIRSA-N 521.530 1.944 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3noc([C@H]4CCC(=O)N4)n3)C(=O)[C@]12C 1075952380 TVFBFQLXKAUZBR-UMCMQYGLSA-N 508.487 1.693 30 10 KDEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 1083999828 ARUHUSKRHAVIHS-UHFFFAOYSA-N 519.613 1.219 30 10 KDEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 1084126552 QCHHOJHVDMZOOQ-UHFFFAOYSA-N 561.577 1.672 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)N3CCN(Cc4nnc(C)o4)CC3)n[nH]2)cc(OC)c1OC 1084346143 AAWUPNWCLDRNCN-UHFFFAOYSA-N 531.599 1.404 30 10 KDEE C[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107212 YNMNQCAQVHZGEQ-LBPRGKRZSA-N 503.431 1.596 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)[C@H]1c1ccc(C#N)cc1 1890494927 KHRLYNPSFNSWJI-RPWUZVMVSA-N 550.689 1.890 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 2295993323 KGXUBXKVKJFIJU-QFIPXVFZSA-N 517.579 1.830 30 10 KDEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCCN(CCO)CCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748474 MKRWCAIQWFEWRD-CHGYTONISA-N 548.721 1.447 30 10 KDEE C=C(C)C1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 135765539 XIOOFNYGZIUTBU-JXCKPUJNSA-N 553.619 1.757 30 10 KDEE CC(=O)Nc1ccc(S(=O)(=O)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 1084442054 QHSXJGAGDAGAEC-UHFFFAOYSA-N 531.550 1.970 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)COc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc21 1865751590 WZJLUNPQBUUNAM-INIZCTEOSA-N 503.467 1.261 30 10 KDEE CC(=O)O[C@H]1C[C@@]2(OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@@](C)([C@@H](OC(C)=O)C[C@H](O)[C@]34CO4)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C 95908913 YUGIEMWECOIFRK-MBMCFSISSA-N 652.690 1.863 30 10 KDEE biogenic,in-vitro C[C@H]1C[C@H](O)[C@@]2(O)O[C@H]3C[C@@]4(C=O)[C@H]5CC[C@@]6(C)[C@](O)(C7=CC(=O)OC7)CC[C@@]6(O)[C@H]5CC[C@@H]4C[C@@H]3O[C@@H]2O1 1076497480 ZROMRLOBUYCHGL-FTDRRXBTSA-N 548.629 1.116 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O 1565537175 JAXNGXDDJMTFDU-DZCKQRHTSA-N 575.655 1.159 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)n1 2282832331 NGMVWKABMZSTRG-RTBURBONSA-N 520.417 1.082 30 10 KDEE O=C(CCN1C(=O)C=CC1=O)Nc1ccc2c(c1)[C@H](COC(=O)ON1C(=O)CCC1=O)c1cc(S(=O)(=O)O)ccc1-2 137934782 JLPNPVIABCLANH-FQEVSTJZSA-N 583.531 1.516 30 10 KDEE Cc1cc(C)nc(/N=C(\NC(=S)NC[C@H]2CCCO2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047917 BPSRYSACFJYQOA-KNQAVFIVSA-N 539.662 1.708 30 10 KDEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n2)cc1 104434840 KMCVZBKBJBSXDL-BUVRLJJBSA-N 544.663 1.926 30 10 KDEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104444528 PIMHTVOGIFWZGN-OEAKJJBVSA-N 547.667 1.743 30 10 KDEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cn1 1083988483 FZSRDIHLVUYZGU-UHFFFAOYSA-N 562.682 1.357 30 10 KDEE CC(=O)N[C@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(C#N)cc4)C[C@@H]3C(=O)NC[C@H]1O2 1616122722 MRTJVTTYOMRUGY-SWGMPICKSA-N 545.640 1.836 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2281995512 DJLZKMYCEHCVNX-UONOGXRCSA-N 501.436 1.205 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@H]12 2282882372 KTKQCWHBKKBRJG-BMFZPTHFSA-N 500.448 1.960 30 10 KDEE CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](O)[C@H](O)[C@H]35)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1O 2333116325 WGOHWIVFCMYBJP-GSRGFRIVSA-N 668.821 1.853 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[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 257521937 QITDIWRKOXBKAM-OVONOZBNSA-N 534.646 1.635 30 10 KDEE CS(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCc1ccccc1 888087464 HSFQECWASGNADY-UHFFFAOYSA-N 670.815 1.345 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@@H](C(=O)O)[C@H](C)O 1565535657 JFLGWYQHQKEMMN-XIUZUHPQSA-N 662.777 1.204 30 10 KDEE CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/C1CCC1)N2 1616118304 PTTMGXAEYPCGNW-HYVJGQCMSA-N 507.639 1.147 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)n3N)CC2)o1 20912947 WKUMTNRBRMHPDI-VULFUBBASA-N 520.623 1.973 30 10 KDEE COC(=O)[C@@H]1O[C@@H](OC(=Nc2ccc(OC)cc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256113506 REVXPVUNZDHHOM-KLBVCGFUSA-N 535.424 1.997 30 10 KDEE COc1ccc(C=NNc2nc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n[nH]2)cc1OC 1084381740 VWROGQRJZBNWIT-UHFFFAOYSA-N 504.617 1.029 30 10 KDEE N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 102963824 CBFQVFKZHAGJGK-GZRGSOCSSA-N 531.594 1.769 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4O)[nH]3)cc2)CC1 104435315 YRUSTNRHDQYAME-OEAKJJBVSA-N 530.636 1.623 30 10 KDEE C#CCN(c1ccc(C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@@H]1CCc2cc3nc(CO)nc(O)c3cc21 504182931 NVHRBQOZEMFKLD-JBRSBNLGSA-N 647.641 1.352 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 575232519 WBPYTXDJUQJLPQ-ANUYSQKLSA-N 916.112 1.834 30 10 KDEE C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575415958 IZTXESWLYZMWTG-YTJBKDHYSA-N 695.715 1.119 30 10 KDEE COc1ccc(C=c2c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 1084281718 DWDKOEJMFRLCTL-OAQYLSRUSA-N 502.483 1.684 30 10 KDEE COc1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)ccc1OCC(=O)Nc1nccs1 1772724896 MTNMBNKAGYHKHS-UHFFFAOYSA-N 603.682 1.743 30 10 KDEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(Br)ccc1O 1865729432 OQGRVTVOSFJOQM-HNNXBMFYSA-N 503.353 1.447 30 10 KDEE CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)ccc21 1890847829 CGFSOPVFQLJJQN-UHFFFAOYSA-N 502.681 1.795 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)cc(OC)c1OC 253579180 ZHVVGBXKNHJTTC-WYMPLXKRSA-N 534.643 1.037 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)n2N)cc(OC)c1OC 1084357485 BJPHQEOFYYXNOZ-UHFFFAOYSA-N 520.660 1.981 30 10 KDEE CO[C@@H]1C[C@@H](C)CC2=C(N)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](O)C(C)=C[C@@H](C)[C@@H]1O)C2=O 1085211356 FQHAJOLMHIBHDX-NXOWKEPFSA-N 502.608 1.618 30 10 KDEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 1616131773 UXOTXCHXMRMNOT-CZAYHTPWSA-N 520.531 1.209 30 10 KDEE C=CCN(CC=C)c1nc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n([C@H]2CCS(=O)(=O)C2)n1 1870004617 GFRZSCYLOSZTIG-HKUYNNGSSA-N 514.608 1.816 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)[C@@H]1c1ccc(C#N)cc1 1890460532 AQTRWFIHIOCYOT-XZOQPEGZSA-N 524.647 1.134 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856705 WYXJPEOCDQCOJL-MRXNPFEDSA-N 501.480 1.877 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2333125656 ZVOOGERIHVAODX-MTZXYMKWSA-N 741.916 1.674 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075606 WXXOLVAKUHBQRE-SSEXGKCCSA-N 610.689 1.139 30 10 KDEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073370 AUVLZPOIMAFRMT-ROUUACIJSA-N 538.476 1.700 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)CN2C(=O)[C@@H](C(C)C)NC1=O 1615702744 CWPGCBFXNZREHE-VORXUGHASA-N 689.839 1.402 30 10 KDEE C=C1[C@H](O)[C@@]23CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@@H]1C3 2069577840 JWDPVQXJPBLEAU-DVSLZKNTSA-N 740.840 1.049 30 10 KDEE CN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 102579024 CQWGNDCROSGNJP-GQQYDREYSA-N 519.554 1.732 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 504029149 QXHVLVSULWMTCV-RYLCNTBESA-N 746.570 1.717 30 10 KDEE N#Cc1c(NC(=O)COc2cn(Cc3ccncc3)c(CN(CCO)CCO)cc2=O)sc2c1CCC2 1870324480 MKZWOBNDSDGJIF-UHFFFAOYSA-N 523.615 1.518 30 10 KDEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc(OC)c1OC 1874433327 KMQJHPZDZZJACG-KIBLKLHPSA-N 502.553 1.824 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)C1 2282606869 SWABKHSVASDCCX-KGLIPLIRSA-N 501.436 1.205 30 10 KDEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426154 NDZBHGDPIQUYEH-QGZVFWFLSA-N 517.677 1.543 30 10 KDEE Cc1nn(-c2ccccc2)c2c1[C@H](c1cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c1=O)C1=C(CC(C)(C)CC1=O)N2 100240115 NJTNDIWTESFFKW-NQAVQENRSA-N 533.585 1.872 30 10 KDEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cc1 1083889015 KMCVZBKBJBSXDL-UHFFFAOYSA-N 544.663 1.926 30 10 KDEE CCC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc(N2CCOCC2)n1 1084254855 HBHSOLJCDKVNJB-UHFFFAOYSA-N 528.935 1.945 30 10 KDEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(CCOC)c3)n2)cc1 1084331474 QXGCJSOPLINLLV-OAHLLOKOSA-N 535.656 1.901 30 10 KDEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(=O)c2ccccc2)c(OC)c1 1865722720 YJNDJRZXEFWREE-IBGZPJMESA-N 518.526 1.309 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297640113 VZZJSFVYWFBQAC-NLURUDJKSA-N 532.634 1.661 30 10 KDEE C[C@@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1 2333248767 CMINWSPSBRREEO-UTKZUKDTSA-N 525.606 1.278 30 10 KDEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1870140396 PIWOPRVPRRXIPF-UHFFFAOYSA-N 526.506 1.559 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)noc3C)CC2)CC1 1890876605 MGTOOCWSZGXISF-HSZRJFAPSA-N 521.684 1.093 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2c(O)ccc3ccccc23)[C@@H](CO)O[C@@H](O)CN=Cc2c(O)ccc3ccccc23)O[C@H](CO)[C@@H]1O 2297681255 UQDZTVYOULVNSL-WGRXUNAYSA-N 692.718 1.394 30 10 KDEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360585135 WZIDIKUBEIQKPY-AWEZNQCLSA-N 502.464 1.910 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N/c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 72131600 REVXPVUNZDHHOM-LYWIAIMPSA-N 535.424 1.997 30 10 KDEE COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)[C@@H]2O[C@H]21)[C@H]3O 257486457 MRNNMFMPNANLHB-FDHFVPJWSA-N 508.391 1.782 30 10 KDEE in-vitro O=C(CSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083938398 GCTTVTACQIHEIE-UHFFFAOYSA-N 502.582 1.397 30 10 KDEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)c1O 1084042946 ALVLCWMFCNJOCF-UHFFFAOYSA-N 505.611 1.845 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1Cc1ccncc1 1870429723 MGRSPPKYHQKJRV-UHFFFAOYSA-N 514.590 1.960 30 10 KDEE Cc1ccc(OC[C@H](O)Cn2c(NN=CC=Cc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2328616083 IWTAEMTXFZHXGU-MRXNPFEDSA-N 523.506 1.794 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254710289 AEWMGXPPDBRKJB-LBHUPCFGSA-N 612.548 1.841 30 10 KDEE COc1cccc(CNC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c1OC 1084021556 SCJXIMBUNHPDSU-UHFFFAOYSA-N 531.595 1.889 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 1084346784 GYIVXFAWODBPBY-UHFFFAOYSA-N 514.641 1.786 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 2267367709 XSMQCEDDFXRYSM-GOSISDBHSA-N 504.418 1.799 30 10 KDEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2267369223 UAKHFDHSQBOUKP-GOSISDBHSA-N 504.418 1.751 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1O 2282879778 YYHWDYCEAYUTSK-IMJJTQAJSA-N 502.464 1.990 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)c(OC)cc2OC)[C@H](C#N)C(=O)N3)CC1 72444591 YHYWKPMSLAKUGE-HNAYVOBHSA-N 511.535 1.799 30 10 KDEE CCCCCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1)[C@@H](CCCN=C(N)N)C(N)=O 146168673 QHKLSINTKXYAKV-VJBWXMMDSA-N 515.703 1.172 30 10 KDEE CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=N[C@@](C)(Cc3nc(Cn4c(=O)c5c(nc(N6CCC[C@@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)c3ccccc3N1)c(=O)n2C 205832525 CEWRYIAJQLCIAT-YEQIGWDVSA-N 945.106 1.982 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 504145674 SNIQYSSXZJPPEL-ICKXTKAASA-N 666.591 1.600 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084135603 QSADZCWFFSCTFA-UHFFFAOYSA-N 577.693 1.198 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267715159 SRIVZJBSLOEBNH-QHCPKHFHSA-N 504.418 1.799 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1CO 2282853449 CYBUOADQNASEEO-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE Cn1c(=O)c2c(nc(Sc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)n3N)n2C)n(C)c1=O 104459469 UWJDZTXGYJCONZ-UHFFFAOYSA-N 530.618 1.681 30 10 KDEE C=CCOC[C@]1(C(=O)N[C@H](C)CNC(=O)c2cc(S(N)(=O)=O)ccc2OCC=C)CN(C(=O)OC(C)(C)C)CCO1 2059840696 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Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H](O)C1 2282825762 MNANKLAPDCBGTC-OAHLLOKOSA-N 502.464 1.958 30 10 KDEE COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N=C(N(C)C)N(C)C)c1)N(C)CC3)OCO2 15415487 KMNKESXEKONKRT-FQEVSTJZSA-N 506.567 1.596 30 10 KDEE biogenic CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@@H](CS)C(=O)O 1565535653 JDNGDIDURZRTFM-SKHLNOKCSA-N 664.818 1.753 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 256021192 AOQWOBIHCYYHLF-RTOMLYRKSA-N 519.532 1.735 30 10 KDEE CC(C)=C[C@H]1C[C@@](C)(O)[C@@H]2[C@@H](C[C@]3(C)[C@@H]4CC=C5[C@@H](C=C(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)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 257557085 UQKQSTXKJGBRSV-POGSHLFHSA-N 790.944 1.596 30 10 KDEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 504638993 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Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=[S@]1(=O)CC[C@H](NC(=O)OC(C)(C)C)C1 2282849037 VSTQNRAEPFXDHX-PVDMYPHGSA-N 504.440 1.173 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1N 104456807 VICIBPZFANBOGE-DHRITJCHSA-N 576.709 1.584 30 10 KDEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@@H]2O 195289078 NFZJAYYORNVZNI-PBAWWTFPSA-N 638.578 1.851 30 10 KDEE C#CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2 2049382514 XIIZRVQUNZKWLK-KKUQBAQOSA-N 527.655 1.081 30 10 KDEE COC(=O)[C@@]12C[C@H](O)[C@@H]3[C@@]4(C)CC(=O)C(O)=C(C)[C@@H]4C[C@H]4OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]1[C@]43CO2 2080125548 AVEKEVGMXJPVKS-UHQXKIOCSA-N 506.548 1.626 30 10 KDEE C#CCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2112275674 HHXQNDSXTCIWSG-INNMJMHTSA-N 614.765 1.910 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282335881 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C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2C 1864317132 VCOXFPLCPFQHNS-JOCHJYFZSA-N 523.615 1.994 30 10 KDEE CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1cccc(C#N)c1 1866593786 LULQCVJGRCBLKB-JOCHJYFZSA-N 515.661 1.985 30 10 KDEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696231 ILHDUXLVOIZWET-LEWJYISDSA-N 520.995 1.141 30 10 KDEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O 1870142053 YFMIGAJXPVICGW-UHFFFAOYSA-N 513.470 1.250 30 10 KDEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(CO)CC1 1870324243 BIBHDQKYBPVRSI-INIZCTEOSA-N 500.621 1.873 30 10 KDEE C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(N)(=O)=O)ccc21 101132788 WVDGVSPKVCRKLP-APFMSCDFSA-N 510.644 1.326 30 10 KDEE CC/C(C)=N/Oc1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(N2CCOCC2)n1 105411326 CZBZQGSRQLAFEH-BHGWPJFGSA-N 528.935 1.945 30 10 KDEE CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)O 504256557 WLDUTYVSAGSKIV-OINJEDCJSA-N 907.767 1.415 30 10 KDEE biogenic C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@@H]1O[C@H](CO)[C@H](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]1NC(C)=O 504374368 NBQDYBIWAKPLIA-BTJKDLGKSA-N 914.911 1.079 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[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 504521827 LREVFJBIKFYMNU-WBLMXYPYSA-N 652.646 1.511 30 10 KDEE C=C1[C@@H](O[C@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\CO 2043717414 LQXBWISZLQEHPE-JSSBGHBUSA-N 570.676 1.295 30 10 KDEE C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1 2053487627 DBOVHQOUSDWAPQ-VRVUCPHMSA-N 586.546 1.057 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297580356 QBILRDAMJUPXCX-SYXLLKPNSA-N 534.646 1.779 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068243 BTHMEUOJZAQFSU-NDEPHWFRSA-N 569.636 1.843 30 10 KDEE COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 102310006 MJPRQRHSXAMCSV-UHFFFAOYSA-N 563.702 1.078 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4ccc([N+](=O)[O-])cc4)n[nH]3)cc2)CC1 104433812 GOJONCAMVJUWGY-OEAKJJBVSA-N 559.634 1.826 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2cccc(C)c2)ccc1O 106874036 HVRHQUQMUKBTPQ-BXNHQAKUSA-N 508.535 1.342 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)CC2)CC1 1891474591 LRIPMGYJFNWKNH-UHFFFAOYSA-N 510.635 1.524 30 10 KDEE COC(=O)[C@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)NC(=O)OCc1ccccc1 2258175945 SVFOQQHKXROZKC-VXKWHMMOSA-N 500.577 1.494 30 10 KDEE Cc1nc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267467904 RHGYWMBNZUMLMF-UHFFFAOYSA-N 506.434 1.917 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)Nc1nc(CNC(=O)OC(C)(C)C)cs1 2282315669 QVCYBASQFMIWIW-UHFFFAOYSA-N 500.412 1.396 30 10 KDEE C=C(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12 141393206 QGTFISXASKMOQM-MPPIKMIVSA-N 624.739 1.169 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCc3noc([C@@H]4CCC(=O)N4)n3)C(=O)C[C@@H]1C)C2=O 1615248474 CWKJIUTZXGQCKC-WYRDQFSRSA-N 530.921 1.857 30 10 KDEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccc5c(c4)OCO5)n3)CO[C@H]12 1616133643 ZFQUNIGWPOZYJR-DPZOUVDISA-N 507.528 1.669 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@@H]12 2282340748 JJXGKHRGWYBJAV-NUEKZKHPSA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2COC[C@@H]12 2282345415 GXYIIXUKMPKZHH-ZNMIVQPWSA-N 500.448 1.960 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O 2333326776 NFRGTPKVKNBLRN-RAECJQNYSA-N 541.619 1.252 30 10 KDEE O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O 72400477 ATYCFNRXENKXSE-HHJKRLRDSA-N 567.709 1.673 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n2N)cc(OC)c1OC 104460261 IBLKRUBJMJNJQZ-RPPGKUMJSA-N 574.668 1.407 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc(Br)c1O 107355124 VNTBFGCDNOVYDL-JYXARGHSSA-N 573.404 1.796 30 10 KDEE CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O 195830430 YOKBGCTZYPOSQM-UNHORJANSA-N 896.107 1.322 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)C1 1848436127 PSKAPWHLYYIXRO-PJNWHUPSSA-N 589.605 1.564 30 10 KDEE CCN1C(=O)[C@@]2(C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)c2ccccc21 2296185222 NCGRRUYNALHEQU-VWLOTQADSA-N 513.572 1.526 30 10 KDEE C/C(CS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)C/C(C)=N/NC(N)=S)cc2)cc1)=N/NC(N)=S 6014510 QQMNUXIAFZGMDW-NQGGHMMCSA-N 556.717 1.445 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)[nH]1 253574296 SKJKZZVMGHEERG-DHRITJCHSA-N 562.620 1.006 30 10 KDEE COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 1084149934 ZWTYVAAZJOOWQF-UHFFFAOYSA-N 563.666 1.235 30 10 KDEE O=C(CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792067 RNZYXLRPJHTQSV-UHFFFAOYSA-N 586.645 1.294 30 10 KDEE [N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])C(=O)CCOCCOCCS 1857792293 WBTPNNNIFUAJFO-UHFFFAOYSA-N 507.614 1.855 30 10 KDEE CO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](C)O[C@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@@H]53)C2)[C@@H]1O 2053639404 ULJZNLQMTRZTJF-AOXAHSFXSA-N 692.799 1.015 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2359279455 JFCOPNBVCLUIGT-NFAWXSAZSA-N 502.826 1.772 30 10 KDEE [N-]=[N+]=Nc1cc(I)c(O)c(C(=O)NCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)c1 195771784 HATJHXCDGADERG-UHFFFAOYSA-N 545.246 1.599 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC 575133068 ZXSDZRVDIZJAGZ-XIKZECIYSA-N 704.887 1.670 30 10 KDEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084399097 WYMDNVLRFSOXTM-UHFFFAOYSA-N 546.683 1.268 30 10 KDEE O=C(O)CCCC/N=C1/N=C2N(CCCC[C@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C[C@@H](O)[C@@H](O)C[C@]2(O)N1 1848432662 IWKHCVKWGJTXEP-SQQWPVGBSA-N 653.733 1.924 30 10 KDEE CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1cccc(C#N)c1 1866593787 LULQCVJGRCBLKB-QFIPXVFZSA-N 515.661 1.985 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 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Nc1nc(O)c2nc(NN=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1 1084232358 UGNCIGZNWHSZBI-JNNRSPCRSA-N 535.439 1.450 30 10 KDEE CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H]3CC[C@@]4(O)C(=O)CO)[C@]2(C)CC1)[C@H](O)C(=O)O 1565537240 NGECZSLVPXAILM-GPAGPJAJSA-N 564.676 1.173 30 10 KDEE CN1C(=O)c2ccc(NC(=O)Cc3nonc3OCC(=O)Nc3sc4c(c3C#N)CCC4)cc2C1=O 1872664341 BULXKVRJBNHMIG-UHFFFAOYSA-N 506.500 1.916 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](CO)C1 2282349145 VFJKTWMRDDSRBV-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282834249 QZTURULJOGYDGX-KBPBESRZSA-N 503.452 1.544 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297640114 VZZJSFVYWFBQAC-UENSIGQDSA-N 532.634 1.661 30 10 KDEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccncc1 20835669 FAXQTGPZKOLMSQ-MFKUBSTISA-N 516.609 1.788 30 10 KDEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1O 104438578 ATRPGTMECWIPJK-YDZHTSKRSA-N 547.619 1.717 30 10 KDEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cn1 104446591 DOMMDVYIBNJEQO-LPYMAVHISA-N 533.640 1.609 30 10 KDEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Oc2c(O)c4c(c(O)c2[C@H]1O[C@@H]1C[C@H](OC)[C@@H](O)[C@H](C)O1)C(=O)C=C(OC)C4=O)[C@H](O)C3 195425264 MLFZQFHGXSVTGX-KZEJDVERSA-N 698.586 1.259 30 10 KDEE CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 254290179 JQQNUABAYWLNAQ-AUNDWGALSA-N 625.631 1.797 30 10 KDEE CC(=O)OC1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](CO[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]4O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848434116 LVZYHKOSUVMEKL-ALRMOJRGSA-N 594.654 1.476 30 10 KDEE NS(=O)(=O)c1ccc(CNC(=O)[C@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869933629 KWKSQOYUJLHTAU-FQEVSTJZSA-N 516.576 1.439 30 10 KDEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254841098 LGJOIVKBEGHIQA-JXNVKAAASA-N 581.578 1.610 30 10 KDEE C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)O 504303425 HAZIQSRGUCLJBT-KTQYORFTSA-N 531.602 1.478 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2069388319 WBPYTXDJUQJLPQ-OEWIZHSFSA-N 916.112 1.834 30 10 KDEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CS(=O)(=O)C1 2284041818 TYZGIXBRPKFQRN-INIZCTEOSA-N 500.448 1.601 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)cc1 21075610 RMMRZKHXMKQZLB-SRZZPIQSSA-N 505.582 1.994 30 10 KDEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068279 FUOIBRKQFXHLNS-HKBQPEDESA-N 624.716 1.529 30 10 KDEE O=C(N[C@H](O)[C@@H](O)NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)C(F)(F)C(F)(F)OC(F)(F)F 105414457 QBWFLSRZJHUPAD-JCYAYHJZSA-N 516.138 1.385 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](C=O)[C@H](C)O1 139876662 JKZAEYKWDZYMJV-BMFNZSJVSA-N 526.494 1.128 30 10 KDEE C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504041932 UDQPTNOXTIVREH-HZSJNKQNSA-N 557.596 1.928 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCOCCO)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324497 MYYNZBXJJWUDEN-UHFFFAOYSA-N 516.620 1.253 30 10 KDEE C=C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)CCCCCCCCC)C(C)C)[C@@H](C)O)C(=O)O 2080442441 OTTGOJWFFBDWCR-WMOYMNLASA-N 557.729 1.842 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1COC[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493022 UQWZSAUDGAHDTK-UONOGXRCSA-N 503.452 1.401 30 10 KDEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068232 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N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]2O)C1 1848436125 PSKAPWHLYYIXRO-MSXUHFFSSA-N 589.605 1.564 30 10 KDEE O=C(N=c1nc(O)n([C@@H]2CS[C@H](CO[P@](=O)(O)OC(=O)C(F)(F)F)O2)cc1F)C(F)(F)F 1848439785 BNJFOVSHEOFXDQ-NTSWFWBYSA-N 519.244 1.528 30 10 KDEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 1857790464 RNSRAHUNXMVDGT-UHFFFAOYSA-N 612.551 1.979 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)[C@H]1c1ccc(C#N)cc1 1890641588 XFYQVDHVQMEXAI-CLJLJLNGSA-N 535.674 1.927 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2cnc(B3OC(C)(C)C(C)(C)O3)s2)CCS(=O)(=O)C1 2284065937 NKXULGKYYWPCCO-HXUWFJFHSA-N 501.436 1.141 30 10 KDEE CS(=O)(=O)N[C@H](C#CCn1nnc2ccccc21)c1ccc([C@H](C#CCn2nnc3ccccc32)NS(C)(=O)=O)cc1 106691248 DVWLWRQLJOOCEM-PSWAGMNNSA-N 602.702 1.764 30 10 KDEE CC(C)=CCC/C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 195890885 FWLPCGPDGSQPGT-RWOXWOGGSA-N 917.762 1.357 30 10 KDEE in-vitro CC(C)=C[C@H]1C[C@@](C)(O)[C@@H]2[C@@H](C[C@]3(C)[C@@H]4CC=C5[C@@H](C=C(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)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 257557083 UQKQSTXKJGBRSV-FVHQGOFNSA-N 790.944 1.596 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@H]2CCCO2)cn1CCCN1CCOCC1 1870548447 ZMRJYKXLKJMKLR-XMMPIXPASA-N 502.656 1.761 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@@H](CO)O[C@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 217391885 VWPIOIFBLJCXDC-JAMIRWLCSA-N 648.794 1.517 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O 575231245 BNZRPTCUAOMSSH-VGIKGXBPSA-N 678.861 1.284 30 10 KDEE in-vitro C[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O[C@H]2CC[C@H](O)[C@H](C)O2)[C@]3(O)[C@H](C)O1 604379897 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COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(=O)(=O)N3CCCN(C)CC3)C[C@@H]1C)C2=O 1615245417 QSHJJPDEJKHZHU-OWJWWREXSA-N 542.054 1.721 30 10 KDEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC=C5[C@@H](CC[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)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 1857623801 YRQJYHITIWJZQN-DQYWKONYSA-N 792.960 1.676 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 111274067 NDXLYWNSWJLYDC-VFJWVMJUSA-N 532.571 1.490 30 10 KDEE CCCCCCC[C@@H]1OC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H]1C 253390026 GZSNCOSMKGVUER-XAXPUHOKSA-N 595.782 1.706 30 10 KDEE biogenic CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](CS)C(=O)O 1565535651 JDNGDIDURZRTFM-FGICUPGPSA-N 664.818 1.753 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3c4c(nn3[C@H]3CCS(=O)(=O)C3)CCC4)CC2)CC1 1890455059 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1565537578 ZXEULDJSILFOED-YMXQRWRCSA-N 517.575 1.522 30 10 KDEE CC1(C)OB(c2ncc(CNS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2029308119 NATQHVSDINYOMZ-UHFFFAOYSA-N 505.427 1.938 30 10 KDEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075552 YSDPCXUWGFZVLV-GDJIYFAZSA-N 567.620 1.595 30 10 KDEE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@@H](O)CO)[C@H]1OC(C)=O 1614976694 RLHRLBNJCYNCSY-FXLVKKEXSA-N 550.642 1.130 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713631 DJNVXQRUVNVSBL-OAQYLSRUSA-N 518.570 1.711 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCC(N)=O)s2)[nH]1 253578235 YBVQTTZLGWNRIH-OPEKNORGSA-N 614.743 1.741 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO 1070017884 ZVOOGERIHVAODX-KXRJKDQKSA-N 741.916 1.674 30 10 KDEE O=C(CSC1=NNC(=C2C=c3ccccc3=CC2=O)O1)Nc1ccc([N+](=O)[O-])cc1Br 2069366817 ASTVXSKJHZGSGM-UHFFFAOYSA-N 501.318 1.975 30 10 KDEE CC1(C)OB(c2ncc(CNS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2108233678 IOBOHWNKDUQZCM-JOCHJYFZSA-N 523.417 1.886 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12C(=O)N(C)c1ccccc12 2297745122 UZVKUFAKCFPMOW-VWLOTQADSA-N 513.572 1.526 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(NN=Cc3c(Br)ccc(O)c3C(=O)O)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751635 AMPDTOASXAAKBY-CYBMUJFWSA-N 617.413 1.495 30 10 KDEE Cc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)o1 106083342 BNPXEZLNLSOQSA-RKKARLDVSA-N 517.604 1.982 30 10 KDEE CC(=O)O[C@H]1CC[C@]2(COS(C)(=O)=O)[C@@H]3CC[C@]4(C)[C@H]5CC[C@]4(OCC(=O)C5=O)[C@H]3CC[C@@]2(O)C1 261493222 GWOQPVNKQIGQQB-CUADGNPJSA-N 512.621 1.939 30 10 KDEE Cc1cc(C)c(C#N)c(SC2=C(N3CCC[C@H](CO)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526695368 XJTQEIPIEVJJHO-INIZCTEOSA-N 527.628 1.799 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC 575232291 QRPHLEPFYLNRDA-AVHGPTHKSA-N 771.942 1.562 30 10 KDEE C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](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]1NC(C)=O 575417938 NBQDYBIWAKPLIA-JCCXTYGOSA-N 914.911 1.079 30 10 KDEE in-vitro Nn1c(NN=Cc2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084116734 CNGGOVXSRHMQEU-UHFFFAOYSA-N 546.635 1.285 30 10 KDEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 1616131774 UXOTXCHXMRMNOT-WAGURGNTSA-N 520.531 1.209 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O 504068898 ZVAISTLFLDIJAR-QUKJAREESA-N 582.536 1.151 30 10 KDEE biogenic CC(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 725416522 VUWQDBVUAUCVJP-ABQHBLGNSA-N 660.801 1.763 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3CCC(CO)CC3)cc2=O)nc1C 1870323162 JVGDGBLQSLGUHI-UHFFFAOYSA-N 520.608 1.170 30 10 KDEE CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)CC1 1890869929 NJRFJHWWULFAJJ-UHFFFAOYSA-N 516.708 1.979 30 10 KDEE COCCCn1c(C(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891401746 CRYLKLWJRMNDTH-UHFFFAOYSA-N 507.595 1.330 30 10 KDEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075383 YPZBTERWDWUANF-SBAZBMNDSA-N 706.823 1.917 30 10 KDEE C=C(C)[C@@H](O)Cc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(OC)cc3)oc12 2069682127 SRPODRMTMBGGLK-IQAMGNNOSA-N 530.526 1.566 30 10 KDEE Cn1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2247822724 IQONHBDUYSHHIS-UHFFFAOYSA-N 523.440 1.867 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358635 HEBMZCWYZJBTJE-OLZOCXBDSA-N 508.855 1.959 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@H]1CCC=CCCC1)ON1C(=O)CCC1=O 1857791971 QTIJRGCLYYSKEU-NDEPHWFRSA-N 690.784 1.732 30 10 KDEE CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O 2037504659 RZPAKFUAFGMUPI-BVJGKZPESA-N 687.868 1.909 30 10 KDEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@]3(CO3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O 95613677 MZLSJTXEHSQWSU-NTQLNWHZSA-N 746.980 1.967 30 10 KDEE in-vitro C=C[C@H](C)[C@H](NC(=O)[C@@H](C)N)C(=O)[C@@H](c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@@H]1CCCN1 141358093 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C[C@H](O)[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)C4=CC(=O)[C@H]5C[C@H](O)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@@]23C)OC(=O)[C@@H]1C 1857788084 RPCTUYZLPGGPJD-OTFJRSPLSA-N 520.663 1.891 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 2282320119 DBTDORWDPUCAQH-HUUCEWRRSA-N 502.464 1.862 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 2297633229 UFCSWSIEXCTGEA-KNWFLYHJSA-N 646.118 1.933 30 10 KDEE [N-]=[N+]=Nc1ccc(NC(=O)[C@H](Cc2ccc(O)c(I)c2)N[P@@](=O)(O)O[P@@](=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)OP(=O)(O)O)cc1 195793360 OBGZENGHHQCKOR-YTSRWQFZSA-N 928.380 1.764 30 10 KDEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n1)CC2 1084651472 RVWKCMAKYWHSKJ-UHFFFAOYSA-N 514.612 1.751 30 10 KDEE Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890901037 PPPOGDPKRNMXFK-DEOSSOPVSA-N 535.711 1.482 30 10 KDEE Cc1nc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267473461 GEEMSDUBVSHXEX-UHFFFAOYSA-N 504.418 1.671 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282353774 JMEJHUMFLSORHK-BBFFTDKLSA-N 501.436 1.835 30 10 KDEE O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20617915 PLIJOSUTHCUVKG-SIKLNZKXSA-N 514.629 1.863 30 10 KDEE CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 102704391 NLPBTNXCATYLAT-VFJWVMJUSA-N 544.586 1.599 30 10 KDEE C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@@H](O)[C@@]6(C)CC[C@@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 1079896521 ZLOTZUGMLIVSJQ-JIXVDDPNSA-N 911.092 1.550 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc([N+](=O)[O-])c1O 1084291068 PUPSAENQWNQGRZ-UHFFFAOYSA-N 516.496 1.562 30 10 KDEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCCN(CCO)CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467759 MKRWCAIQWFEWRD-QSRUPEMNSA-N 548.721 1.447 30 10 KDEE COc1ccc(S(=O)(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC 1870095501 OJCDLFZWAYJHJK-UHFFFAOYSA-N 502.465 1.791 30 10 KDEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN1CCOCC1 1870325278 SCAOIZAKZXQOSA-UHFFFAOYSA-N 519.576 1.827 30 10 KDEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892102390 JRCLSPKKVVZPCI-UGKGYDQZSA-N 512.592 1.920 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ccsc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282487153 YNRPKAUYPKPDOF-LSDHHAIUSA-N 500.448 1.810 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284124634 HGRQPILLOURLBO-CYBMUJFWSA-N 501.436 1.093 30 10 KDEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 20916491 KUWWXOOXBKOKOB-KIBLKLHPSA-N 502.516 1.911 30 10 KDEE 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COC(=O)[C@@H]1O[C@@H](OC(=Nc2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256123787 YIVKGVGMDKWGAE-RXYDEIHYSA-N 505.398 1.989 30 10 KDEE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 257397536 CNKJPHSEFDPYDB-JIAMCGCNSA-N 921.794 1.805 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)C[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1076500226 QNYOCAYOHKMFCQ-SSIHSKHUSA-N 867.039 1.160 30 10 KDEE C[C@@H](O)CN(CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282506448 SFQDLDXMVBXSFC-CQSZACIVSA-N 505.468 1.480 30 10 KDEE Cc1cc(C)nc(N/C(=N\C(=S)NCCCN2CCOCC2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104083470 MLIMOSQNIWJMBA-XMMPIXPASA-N 582.731 1.442 30 10 KDEE CS(=O)(=O)O[C@H]1[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H](OCc2ccccc2)[C@H]1OS(C)(=O)=O 1615012355 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C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)[C@@]35O[C@@]3(C4=O)[C@@H]3OC(=O)C[C@@H]3O[C@H]5C)cc(O)c1C2=O 150347733 CHWSBZJOQBRSAL-AOHJNBKCSA-N 614.515 1.533 30 10 KDEE C=C1[C@]2(CCC(=O)OC2(C)C)C[C@H](O)[C@]2(C)[C@@]13O[C@]14C(=O)O[C@@](C)(C(=C)[C@@]12C(=O)O[C@H]4C)[C@@H]3OC(C)=O 247935036 DPRGNZZNHJTDAH-XEAPFAEASA-N 516.543 1.672 30 10 KDEE biogenic CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 1565535851 OSMRXGFGPXOGSO-DULKDGNQSA-N 632.751 1.987 30 10 KDEE Cc1nc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267474346 SQLGNNPHKMEUDY-SFHVURJKSA-N 504.418 1.717 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1 2282853468 DGVUYZBIGPQOFG-MZXKRHHESA-N 516.429 1.845 30 10 KDEE CC(=O)OC[C@H]1O[C@@H](S/C(CCCC[S@](C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 77291196 RAKGKLGSLMTYBD-GDRBAKECSA-N 525.598 1.139 30 10 KDEE in-vitro 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C=CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(N(CCO)CCCC)ncnc21 1873595826 UKVGLOFLAKWDAV-UHFFFAOYSA-N 500.625 1.836 30 10 KDEE CC(=O)O[C@H]1[C@@H]2[C@@H]([C@@H](O)C(=O)[C@H]3C[C@@H]4O[C@@H]4[C@@H](OC(C)=O)[C@@]32C)[C@H]2[C@H](OC(C)=O)[C@@H]3[C@H]([C@H](C)C=C4OC(=O)[C@@](C)(O)[C@@]43C)[C@@]2(C)[C@H]1OC(C)=O 2080139417 PTTJLTMUKRRHAT-CUISDTNHSA-N 702.750 1.413 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](O)C1 2282492714 QCYGCACUPJSZSX-ZFWWWQNUSA-N 503.452 1.232 30 10 KDEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@@H]3O 101112654 VGXVKHPGBHVPMW-GWQKEKGPSA-N 538.417 1.753 30 10 KDEE COc1cc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1 254821100 DKTLXRGFGHOKLO-ZGDJDIHISA-N 521.534 1.054 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(CCOC)c3)n2)cc1 1084317776 FJQYVIVWJOENHX-UHFFFAOYSA-N 507.602 1.123 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565536163 MGIVKUYJIOWVDB-ZCVYWAJNSA-N 589.682 1.248 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCO)c(CN3CC(O)C3)cc2=O)nc1C 1870323045 FKDNWZIWRFTBOP-UHFFFAOYSA-N 520.608 1.313 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)CC1 1891243703 RLWIFJHZVBZHKP-QHCPKHFHSA-N 561.712 1.878 30 10 KDEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(OS(=O)(=O)c4ccc(C)cc4)OC(C)(C)O[C@H]3[C@H]2O)cc1 140487740 UEXGDRPQSRYWTD-BPBCIEFSSA-N 514.574 1.979 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O 473234919 FYQXODZRNSCOTR-SACHIDGESA-N 726.816 1.667 30 10 KDEE C=CCO[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)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]12 1848433340 OATHHXITQNGOMX-KVVPQMBGSA-N 652.646 1.511 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 2037829155 OQGOHWKEUWBKRH-JOMTVCKPSA-N 740.708 1.333 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1 2282850640 RFFRHBPZBGAYKL-SFHVURJKSA-N 520.417 1.035 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O 575625333 JDYPYSSFCBOTCA-LMELNJCRSA-N 701.701 1.401 30 10 KDEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 1565536288 XZENBRVCUDCZHT-FOAQQNIYSA-N 587.666 1.456 30 10 KDEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596970 WKGAYQNLRAIEDQ-VWLOTQADSA-N 526.659 1.870 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C)c3)CC2)CC1 1890902611 UXJASLLDAQXWRU-AREMUKBSSA-N 516.708 1.797 30 10 KDEE CC(C)(C)OC(=O)N1CC(CO)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282492307 OISRSKHEWGMERM-UHFFFAOYSA-N 503.452 1.091 30 10 KDEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(N/N=C/c4ccccc4[N+](=O)[O-])n3)CC2)o1 59844354 GZRCYCGQKXXFJR-SRZZPIQSSA-N 500.545 1.677 30 10 KDEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 102563979 CHQBSLFHJFMPGK-AGGMBTAESA-N 504.536 1.915 30 10 KDEE CO[C@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O)C2=O 197960745 KUFRQPKVAWMTJO-LZMPFHJMSA-N 616.756 1.913 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070016239 BNZRPTCUAOMSSH-JZJSUDIBSA-N 678.861 1.284 30 10 KDEE Cc1c(NC(=S)NN=C2C(=O)N(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 1080436703 ZQAFGZURJLCTQE-UHFFFAOYSA-N 618.701 1.808 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890648621 HIHCBZQQGWKJRL-LOSJGSFVSA-N 535.674 1.927 30 10 KDEE C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S 2296697849 RTGJADOBLJYTDE-OAHLLOKOSA-N 513.601 1.258 30 10 KDEE CC#CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(CC1=Nc3ccccc3[C@](C)(Cc3nc(Cn4c(=O)c5c(nc(N6CCC[C@@H](N)C6)n5CC#CC)n(C)c4=O)nc4ccccc34)N1)c(=O)n2C 504557610 CEWRYIAJQLCIAT-YBDHOQGRSA-N 945.106 1.791 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccncc1 1084235353 FAXQTGPZKOLMSQ-UHFFFAOYSA-N 516.609 1.788 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)NCCc3nc(C)no3)C[C@@H]1C)C2=O 1615243793 PUYHJUYQGOLXJI-RULNZOCKSA-N 504.927 1.804 30 10 KDEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O 1848435151 FCFBHSLNIFIKRV-NNQKNUJYSA-N 523.991 1.581 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3nccc(N4CCOCC4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890649283 SYFJOTGUVQIZAK-JWQCQUIFSA-N 535.674 1.927 30 10 KDEE O=[N+]([O-])c1ccccc1C=NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 254873843 SGPWMKSYVASIKV-UHFFFAOYSA-N 534.620 1.773 30 10 KDEE COc1ccccc1CNC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1083974578 WSFDHUYJRYNGBJ-UHFFFAOYSA-N 501.569 1.881 30 10 KDEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@H](NC(=O)c2cc(OC)ccc2Br)[C@H]1O 1616172761 OIHRDJITWXEFAX-ZYQDXHPFSA-N 645.507 1.749 30 10 KDEE C=CCN(CC=C)c1nc(=NCCOCCO)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871703442 IJBIQHIKZGSGBO-UHFFFAOYSA-N 512.659 1.708 30 10 KDEE Cc1ccn(-c2ccc(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)[nH]n2)n1 1890777324 UHQNCXPWYCIZIB-ZEQRLZLVSA-N 504.620 1.886 30 10 KDEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCC(N)=O)s2)[nH]1 253564931 HCJDREZZRAQJMV-NUGSKGIGSA-N 572.706 1.971 30 10 KDEE COc1ccc2c(Cl)c1O[C@@H]1C#C[C@@H](OC)C(=CCNC(=O)C[C@H]2O)C#CC2=CC[C@@H](O)[C@@]21O[C@@H]1OC[C@@H](NC(=O)c2c(C)ccc(C)c2O)[C@@](C)(O)[C@H]1O 936069589 WUXREEUWDMKMBQ-PSXPWDCASA-N 779.239 1.647 30 10 KDEE in-vitro N[C@H]1CCCC[C@@H]1/N=C(/Nc1ccc(S(N)(=O)=O)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1088685246 WDCKZIDTOMKIQK-VXKWHMMOSA-N 514.652 1.918 30 10 KDEE Nc1ncnc2c1nc(N/N=C1\C(=O)c3cc(Br)ccc3N1C/C=C/c1ccccc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 1565535932 BITFPOWDSFCEJB-WFURRUSUSA-N 621.452 1.924 30 10 KDEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)[C@@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O 1848435152 FCFBHSLNIFIKRV-WPXSEYCASA-N 523.991 1.581 30 10 KDEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc1 1868145766 GHVDUANWYTVHIW-IBGZPJMESA-N 503.606 1.604 30 10 KDEE O=C(NCCCN1CCOCC1)[C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931681 DNBOUBFMPIVKRY-OAQYLSRUSA-N 502.662 1.866 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)CCc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)CC1 1890432468 BSISYWFOPPSSKX-XMMPIXPASA-N 533.739 1.441 30 10 KDEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1 104440094 XRDQUIKQZSJEGN-BUVRLJJBSA-N 544.663 1.926 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863938027 OPUVEDQBKQFQSY-VWLOTQADSA-N 539.585 1.826 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615234 CRCRLDYYPCFTIN-LJQANCHMSA-N 506.563 1.891 30 10 KDEE CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 616585241 GTQCHJYVKDXMRU-XRHZBNDPSA-N 566.729 1.108 30 10 KDEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1 1857790463 QMVCYCOVLLFRMP-UHFFFAOYSA-N 568.498 1.963 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)CC1 1890848539 URZUZMQAMNULRU-UHFFFAOYSA-N 502.681 1.346 30 10 KDEE C=CCNC(=O)c1nc(C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(OC)c3)CC2)cs1 1891476565 BSJQBIQQNCZFIV-UHFFFAOYSA-N 505.564 1.554 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282834250 QZTURULJOGYDGX-KGLIPLIRSA-N 503.452 1.544 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)cc([N+](=O)[O-])c1O 21326821 JIYCNGKWKZRCCS-DNTJNYDQSA-N 503.457 1.699 30 10 KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C 504535417 WMZBAMYUOYXRSF-DWVHMUDUSA-N 542.581 1.290 30 10 KDEE biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCC(=O)NCCc3nc(C)no3)C[C@H]1C)C2=O 1615243791 PUYHJUYQGOLXJI-QVQLBTGDSA-N 504.927 1.804 30 10 KDEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cccc(F)c2)[C@H]1O 1616174296 RBQPHYYQGTZPHH-MOUTVQLLSA-N 554.575 1.117 30 10 KDEE COC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)[C@H](C(=O)OC)S(=O)(=O)C(=NNc2ccc(OC)cc2[N+](=O)[O-])S1(=O)=O 1857598227 CGEYOFRAHPEOLP-ACDBMABISA-N 598.612 1.063 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCCCN(CC)CC)nc1C 1872649397 XHZQOFZBFPTRTI-UHFFFAOYSA-N 508.601 1.976 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(O)c1 2297743448 JOLXCQMBACATDB-QFIPXVFZSA-N 516.572 1.871 30 10 KDEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461645 MOBGBRDTMBXPGO-AWEZNQCLSA-N 508.647 1.273 30 10 KDEE C[C@H](NC(=O)[C@@H](CC(=O)NCC(C)(C)C)NC(=O)c1ccc(C(=O)NO)cc1)C(=O)NCc1ccccc1 2333248766 CMINWSPSBRREEO-LAUBAEHRSA-N 525.606 1.278 30 10 KDEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn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c4nc5ccc(S(C)(=O)=O)cc5s4)C3)CC2)CC1 1890775925 OBAJENRBPCLOBX-UHFFFAOYSA-N 559.758 1.785 30 10 KDEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254346457 GPZXHHVMTRUILW-HSZRJFAPSA-N 545.573 1.774 30 10 KDEE C=NN=C1C=C/C(=N\CCCN(C)CCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@@H]32)C([N+](=O)[O-])=C1 521838260 FNLKJRIZDFVGJY-WWNQBRCGSA-N 532.671 1.768 30 10 KDEE CC(=O)O[C@@H]1C[C@@](C)(C(=O)O)C[C@H]2C3=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C 2112374780 OBFDSOYVKVRFGY-QBMBPKEFSA-N 880.978 1.787 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1 2282841892 YPOZDJOWADRYHD-WCCYLALTSA-N 517.417 1.240 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O 2333314478 BXSULSOCJNTUJS-DVHFQZNWSA-N 541.704 1.576 30 10 KDEE CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 14655368 IJONUWZTFFGIBL-UHFFFAOYSA-N 500.400 1.937 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(O)c3)n2)cc1 21078577 ZRUOKKLEFPANCQ-SRZZPIQSSA-N 505.582 1.994 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[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 616585345 LREVFJBIKFYMNU-YQOALHMVSA-N 652.646 1.511 30 10 KDEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc1 1866874014 XTLUQVYDEHXQSR-FOIQADDNSA-N 517.633 1.993 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2255840106 IHMPNQJJCYNLKP-UHFFFAOYSA-N 538.455 1.606 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ccsc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282487152 YNRPKAUYPKPDOF-HUUCEWRRSA-N 500.448 1.810 30 10 KDEE CCCCN/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)cc1 31837028 RFSASEZQEWCLPX-UHFFFAOYSA-N 505.509 1.951 30 10 KDEE [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCNc2ccn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c(=O)n2)c(F)c1F 195772046 PJVRYRLWHIOPMH-QXFUBDJGSA-N 727.307 1.575 30 10 KDEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@@H]1C(=O)O 208084547 AROAYTWHVJYKFQ-QZTJIDSGSA-N 533.435 1.427 30 10 KDEE CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254290187 JQQNUABAYWLNAQ-JGGKKDDOSA-N 625.631 1.797 30 10 KDEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C 2267710916 CLCXBNHASMXQCB-MSOLQXFVSA-N 504.418 1.797 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297640112 VZZJSFVYWFBQAC-MJJVHXELSA-N 532.634 1.661 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@H](C(=O)O)[C@H](C)O 1565535656 JFLGWYQHQKEMMN-SLTSSJHXSA-N 662.777 1.204 30 10 KDEE C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]1C[C@H]2C=C[C@H]1C2 2049382371 JIGCEKYFQSBQOY-AFEGWXKPSA-N 703.867 1.147 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C 2297748413 PVGNJOMTLWURNQ-QSDPREHASA-N 573.602 1.966 30 10 KDEE CC#CCn1c(N2CCC[C@H](NC(=O)C(F)(F)F)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1857789926 IQUUOPZPFJAZJX-KRWDZBQOSA-N 568.560 1.867 30 10 KDEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(C(C)=O)CC1 1870323890 LSDPRYBXEZZVEF-UHFFFAOYSA-N 513.620 1.598 30 10 KDEE CCOc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(OC)c1O 2322660010 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30 10 KDEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267468791 MYBRXPBLIJNQFZ-GOSISDBHSA-N 504.418 1.751 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=S1(=O)CCN(C(=O)OC(C)(C)C)CC1 2282349785 DBHTWZXPBCJPMA-UHFFFAOYSA-N 504.440 1.127 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 253579689 ZXZUTVAFMDBIKW-JFLMPSFJSA-N 596.699 1.960 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575417847 YIVKGVGMDKWGAE-WRFYCPSASA-N 505.398 1.989 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)[C@H]1c1ccc(C#N)cc1 1892305531 POUFVVHHHKLLNW-FGZHOGPDSA-N 505.666 1.437 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267715158 SRIVZJBSLOEBNH-HSZRJFAPSA-N 504.418 1.799 30 10 KDEE COc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2297741230 YRWDUESNURFQRC-QHCPKHFHSA-N 529.615 1.699 30 10 KDEE 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C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)O 1565536986 UOWIGSMAWPYABZ-WWGBSONUSA-N 577.627 1.157 30 10 KDEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1 1616133650 ZFQUNIGWPOZYJR-GGILJOMBSA-N 507.528 1.669 30 10 KDEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCO 1870324632 SWVHSYJENZCYKW-UHFFFAOYSA-N 504.609 1.375 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)CC1 1890928490 XOBPZRJCJJQXGD-UHFFFAOYSA-N 534.698 1.875 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848181 KGWOEABVHUSFBX-GOEBONIOSA-N 502.464 1.944 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)n1 2360531063 IZLRXQPROXPZIU-ZDUSSCGKSA-N 503.814 1.911 30 10 KDEE CC(=O)O[C@]12CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]1(C=O)CC[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C2 8234211 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CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281980341 JFCOPNBVCLUIGT-IPYPFGDCSA-N 502.826 1.772 30 10 KDEE CN1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282501757 BGSDYERVTMVACC-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282864476 GLVBLZXXNBKEIE-FQEVSTJZSA-N 502.420 1.790 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369891834 JTFQKIOAJFAHEE-UHOFOFEASA-N 502.826 1.658 30 10 KDEE C(=NNc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 252642696 ZOJHCJYJMRYKMP-UHFFFAOYSA-N 628.746 1.822 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 1565537174 JAXNGXDDJMTFDU-CIMDJSPASA-N 575.655 1.159 30 10 KDEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1 102436460 KGXUBXKVKJFIJU-VFJWVMJUSA-N 517.579 1.830 30 10 KDEE N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4ccccc4C(=O)N3)CC[C@H]2O)cc1 1614976703 SRTVGKKKDWMDMH-WRILQVOSSA-N 504.587 1.738 30 10 KDEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871565073 NAWGFESBBBBFMX-UHFFFAOYSA-N 515.596 1.771 30 10 KDEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)c1 107122231 CMCPPIUFBBQVMN-SAMQYFKISA-N 507.507 1.536 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O 169338330 FYQXODZRNSCOTR-DLHQDHDZSA-N 726.816 1.667 30 10 KDEE in-vitro CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]1OC 1069983993 QRPHLEPFYLNRDA-OUBVNMICSA-N 771.942 1.562 30 10 KDEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 1083963648 UAVFPGJMDQNVQU-UHFFFAOYSA-N 501.485 1.671 30 10 KDEE CC/C=C/[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O 1615811087 AFWXQNFPAMXIOP-VXIIWDERSA-N 557.552 1.715 30 10 KDEE C=CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(N3CCC(N(C)C)CC3)ncnc21 1873595868 VXPXIECXBQQRFS-UHFFFAOYSA-N 511.652 1.768 30 10 KDEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)(C)C)cc1 2084280756 QCRIUCOZXHVPKS-DPGJCAGUSA-N 892.038 1.714 30 10 KDEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)NC(=O)OC(C)(C)C 2282849953 JCTDLUZSMOXDOL-PVDMYPHGSA-N 506.456 1.419 30 10 KDEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150419966 MSWKLYZWSJAYTC-YTTGMZPUSA-N 638.743 1.919 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504041933 UDQPTNOXTIVREH-ISMFKURDSA-N 557.596 1.928 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 616430900 BTWCWPYILQZEJE-OADJKPRFSA-N 738.736 1.973 30 10 KDEE CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/C1CCC1)N2 952864744 PTTMGXAEYPCGNW-JWNTYJGQSA-N 507.639 1.147 30 10 KDEE Cc1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1 1890847951 HJOZNMBOUJQBPX-VWLOTQADSA-N 502.681 1.407 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H]2COC[C@@H]12 2282882375 KTKQCWHBKKBRJG-NUEKZKHPSA-N 500.448 1.960 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](OC(C)=O)[C@@H]1OC(C)=O 150671284 RHEYHPACKVZWRD-MQLXINIDSA-N 630.387 1.842 30 10 KDEE C#Cc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCN2C(=O)C=CC2=O)cc1 2060424264 MKIQHBGRLURZSO-UHFFFAOYSA-N 549.617 1.088 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282596425 FABFSSAVNLMKQG-UONOGXRCSA-N 501.436 1.205 30 10 KDEE C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21 101132715 PYANWBNQXRIHTK-YMVIQGDUSA-N 545.089 1.979 30 10 KDEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868642592 NIKNMBNJEGBZHQ-UXHICEINSA-N 514.691 1.700 30 10 KDEE COC(=O)[C@@H](CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282346638 XEOLXCAFHIHXTM-CQSZACIVSA-N 504.436 1.782 30 10 KDEE C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccc(C)cn3c2=O)SC1=S 2296697887 WXUSBLLICWZRHK-MRXNPFEDSA-N 527.628 1.648 30 10 KDEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068221 LRUPXMKODKBXIQ-AREMUKBSSA-N 541.582 1.063 30 10 KDEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN(C)CCO 1870324803 AGIGRLLZMZQVLL-UHFFFAOYSA-N 507.565 1.419 30 10 KDEE COc1nc(CNC(=O)[C@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)nc(N2CCOCC2)n1 1890341513 YKIOEJGDLWXQKN-SFTDATJTSA-N 511.608 1.298 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@@H]2CC(=N/N=C3/NC(=O)CS3)[C@H]3OC[C@H]2O3)c1=S 254384531 WMTPKHIYDAYFSU-QINHECLXSA-N 540.635 1.706 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504667931 NJJWZRQSHUHLLX-PNCVFXBNSA-N 536.511 1.652 30 10 KDEE biogenic C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 1565536761 FSMVAOYEDATITI-TXDJQQDBSA-N 561.628 1.271 30 10 KDEE C=CCOC(=O)[C@H]1O[C@@H](OC(=O)c2sc(-c3ccc(OCC(C)C)c(C#N)c3)nc2C)[C@H](O)[C@@H](O)[C@@H]1O 1848434343 JVUVBBFMCQJWDI-OLXFPMQJSA-N 532.571 1.719 30 10 KDEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762913 VFMDMFRWKCEGPG-FQEVSTJZSA-N 512.431 1.989 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCOC)CCOC)nn1[C@H]1CCS(=O)(=O)C1 1870078213 CXWQCXATUUYPSG-SFHVURJKSA-N 523.612 1.319 30 10 KDEE Cn1c(=O)c2c(nc(NN=Cc3cc(Br)ccc3O)n2C[C@H](O)COc2ccccc2)n(C)c1=O 2327751561 CNPXQQGABNTWRG-INIZCTEOSA-N 543.378 1.788 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070008912 HVLDACGFXJHOFG-KTEWQDOVSA-N 823.031 1.867 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)Cn2cnc3c(nnn3Cc3ccc([N+](=O)[O-])cc3)c2=O)nc1C 1870104343 TZNJHXKFFOMICH-UHFFFAOYSA-N 510.492 1.691 30 10 KDEE CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 1874432748 VRTIWMFLXJNZIA-OPEKNORGSA-N 505.601 1.020 30 10 KDEE Cn1c(=O)c2cc(C(=O)N3CCC(COc4nccnc4C#N)CC3)n(Cc3ccccc3)c2n(C)c1=O 1891718359 FSZQADZOZXTNLW-UHFFFAOYSA-N 513.558 1.680 30 10 KDEE COC(=O)[C@@H]1O[C@@H](OC(=Nc2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 2333258471 REVXPVUNZDHHOM-ZIVNCQHPSA-N 535.424 1.997 30 10 KDEE O=C(CSc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104433715 SVBGVBRFLMPDFR-LPYMAVHISA-N 546.591 1.911 30 10 KDEE N=C(N)NS(=O)(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)NC(=N)N)cc3)cc2)cc1 105568634 JYASYVQLVLVBHP-OCHFTUDZSA-N 526.604 1.531 30 10 KDEE O=C1C=CC(NNc2ccc(/C=C/c3ccc(NNC4=CC(=O)C(=O)C=C4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)=CC1=O 136709887 NORWGZMAZLRSLJ-OWOJBTEDSA-N 612.598 1.367 30 10 KDEE Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C(=O)[C@H](Cc1ccccc1)NC(=O)C=NC(=O)[C@H](N)C(C)(C)S)[C@@H](C(=O)O)C(C)(C)S 256010875 XHTYMHDIUZJVOV-LCGRTSHQSA-N 673.858 1.756 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 257519056 QBILRDAMJUPXCX-QOGBUXCRSA-N 534.646 1.779 30 10 KDEE endogenous,in-man C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCC3(CC2)OCCO3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865724549 QWLSPBKLUXHJSD-LJQANCHMSA-N 524.574 1.145 30 10 KDEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873561892 DRMYUNZAIGJWCH-UHFFFAOYSA-N 505.623 1.703 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc([N+](=O)[O-])c1O 21326918 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CN(C)c1ccc([N+](=O)[O-])cc1C=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1 1084533674 UAZIRPCBBIBCJZ-UHFFFAOYSA-N 519.540 1.901 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCC)CCC(=O)OCC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732572 OMBYNPBKHGNWFY-FQEVSTJZSA-N 526.590 1.535 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCc1cnc[nH]1 1870429573 GNLJSJGKXGGQGT-UHFFFAOYSA-N 517.594 1.482 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890494928 KHRLYNPSFNSWJI-ZEQRLZLVSA-N 550.689 1.890 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CO 2282873721 PCJXISLAOISHJT-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20617909 PLIJOSUTHCUVKG-KNQAVFIVSA-N 514.629 1.863 30 10 KDEE C[C@@H]1O[C@H](O[C@]23C(=O)C[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3ccc([C@@H]4C[C@H](O[C@@H]5CC[C@H](O[C@@H]6C[C@H](O)[C@H](O)[C@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)CC[C@@H]1O 257415894 FJSYXNOFZQFOAN-QHXHHVCVSA-N 844.904 1.487 30 10 KDEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](O)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282843038 GZTKRFVFZPQBCB-HOTGVXAUSA-N 502.464 1.837 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OC)c(OC)c2OC)[C@H](C#N)C(=O)N3)CC1 72444583 PZZMQSJIKDGYAM-DOTOQJQBSA-N 511.535 1.799 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O 503943308 WLYKQFJPOHPJQU-ILYRPYFZSA-N 550.538 1.740 30 10 KDEE biogenic CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890906193 DRQIJCJFJGMSQW-RUZDIDTESA-N 520.671 1.627 30 10 KDEE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282336275 ARIHHJBWWRRMKN-UHFFFAOYSA-N 501.436 1.143 30 10 KDEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)cc1 104457542 MWKPGKDTIJJIHW-AFUMVMLFSA-N 560.662 1.986 30 10 KDEE Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 106036834 CNPXQQGABNTWRG-FVWOBLMASA-N 543.378 1.788 30 10 KDEE C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 1565536756 FSMVAOYEDATITI-CKGNNALFSA-N 561.628 1.271 30 10 KDEE C=CCN(CC=C)c1nc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004620 GFRZSCYLOSZTIG-PKOBYXMFSA-N 514.608 1.816 30 10 KDEE C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@@H]2O[C@@H]2[C@@H](O[C@@H]3CC[C@]4(C)[C@H](CC[C@@]5(C)[C@@H]4C(=O)C=C4[C@@H]6CC(C)(C)C[C@@H](O)[C@@]6(C)CC[C@@]45C)C3(C)C)O[C@@H](C(=O)O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O 1079896524 ZLOTZUGMLIVSJQ-UDQROQCMSA-N 911.092 1.550 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCS(=O)(=O)N3CCCN(C)CC3)C[C@H]1C)C2=O 1615245419 QSHJJPDEJKHZHU-OYLFLEFRSA-N 542.054 1.721 30 10 KDEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868644020 VYXAXQTTZPJUHK-DNQXCXABSA-N 546.667 1.895 30 10 KDEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n2N)cc1 104459069 ZIDJXDQPPIESQG-MFKUBSTISA-N 543.679 1.413 30 10 KDEE COC(=O)[C@@H]1O[C@H](OC(=Nc2ccccc2)C(F)(F)F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256123794 YIVKGVGMDKWGAE-ZQOJQMTGSA-N 505.398 1.989 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@@]1(C)O 575232619 HHSJXDOHAGHOKE-YMBHGOOLSA-N 734.925 1.393 30 10 KDEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)c(O)c(OC)c1 1865724430 NMFDANDAONPWIC-GOSISDBHSA-N 516.595 1.978 30 10 KDEE C=C(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)CCCCCCCCC)C(C)C)[C@@H](C)O)C(=O)O 2080442439 OTTGOJWFFBDWCR-OXEGCFIFSA-N 557.729 1.842 30 10 KDEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCN(CCO)CC2)SC1=S 2314426189 PHMYTWRZVZSFBK-UHFFFAOYSA-N 519.693 1.790 30 10 KDEE O=C(c1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20618123 CBWYABGWSZXQFK-SIKLNZKXSA-N 514.629 1.863 30 10 KDEE COc1cc(/C=C/C(=O)/C=C(O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O 136677369 UTULZZKBGPPSOF-UWRZLVDDSA-N 530.526 1.326 30 10 KDEE COC(=O)[C@H]1O[C@@H](O/C(=N\c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848437626 REVXPVUNZDHHOM-SWHZTEGSSA-N 535.424 1.997 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2281805928 FOHDOGFYEMLLCI-ZIAGYGMSSA-N 501.436 1.205 30 10 KDEE CCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462820 WECPUNBPHQVFCT-KRWDZBQOSA-N 549.744 1.969 30 10 KDEE C[C@@H](NC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360550655 FHIDNJWIAHEYOL-TZMCWYRMSA-N 503.452 1.557 30 10 KDEE C=C(Br)C(=O)Nc1ccc(NNC2=C3C(=O)C=C(S(=O)(=O)O)C=C3C=C/C2=N\C)c(S(=O)(=O)O)c1 136895141 RSUQILUTWAACRS-PXLXIMEGSA-N 585.414 1.872 30 10 KDEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 222042459 JQQNUABAYWLNAQ-OWLXFACNSA-N 625.631 1.797 30 10 KDEE C=C(CCC=C(C)C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C 254121066 YHVZKDRAJHNHJX-UDBICBSZSA-N 783.009 1.925 30 10 KDEE C=CCN1C(=O)C(=NNC(=S)Nc2cccc(OC)c2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254869431 ISDPFVKUGNBNPQ-UHFFFAOYSA-N 515.617 1.939 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]1O)OC(=O)CCCCCCC 503944772 XLNCEHRXXWQMPK-LKTRINTESA-N 746.570 1.717 30 10 KDEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084486083 KDXXBCPIEYFZQL-UHFFFAOYSA-N 533.640 1.353 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714170 NASXVMRJDLAQGZ-FQEVSTJZSA-N 504.543 1.668 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O)[C@@H](C)O2)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@@]2(C)O[C@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2058696783 LKWYVXHWASIBBX-SDLQKHSBSA-N 771.942 1.803 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)C1CN(C(=O)OC(C)(C)C)C1 2282340753 JLTZGSHUQLWXQZ-JGCGQSQUSA-N 504.440 1.125 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282864477 GLVBLZXXNBKEIE-HXUWFJFHSA-N 502.420 1.790 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O 888087866 FKHUGQZRBPETJR-JYSAJIKLSA-N 887.126 1.708 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)C=CC=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O 2085670465 GTONGKBINDTWOM-YHKPAXPMSA-N 544.597 1.279 30 10 KDEE COc1cc(CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)ccc1B1OC(C)(C)C(C)(C)O1 2273863457 WYZWUXHNMOFLGE-UHFFFAOYSA-N 500.382 1.710 30 10 KDEE C=C(C)[C@@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@@H]6OC[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@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12 257619738 XFCSYQCYIKSNBB-ITXQIJCZSA-N 913.108 1.201 30 10 KDEE CC/C=C\C[C@@H]1C(=O)CC[C@@H]1C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 936069878 QSAQFDYWYNLXEC-GUQXGGMCSA-N 985.837 1.563 30 10 KDEE in-vitro N#Cc1cccc(NC(=S)N[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)c1 1616125555 FQZSPLYNNYOTIN-LUKWVAJMSA-N 534.602 1.868 30 10 KDEE CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\C=C[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@@H]5O 2069402256 GTONGKBINDTWOM-NVDVSVKBSA-N 544.597 1.279 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O 102623987 FLJAMQFMUYOTQI-BBLCHGJFSA-N 506.519 1.649 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@@H](C(=O)O)[C@@H](C)O 1565535655 JFLGWYQHQKEMMN-FIBSHOGNSA-N 662.777 1.204 30 10 KDEE COC(=O)[C@@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)NC(=O)OCc1ccccc1 2258169983 SVFOQQHKXROZKC-FGZHOGPDSA-N 500.577 1.494 30 10 KDEE Cc1ncc([N+](=O)[O-])n1CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1ccccc1C#N 247925077 ANNZGPYQDSOREX-NBCVKUGOSA-N 573.522 1.891 30 10 KDEE C/C(=N\Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1)c1ccc2c(c1)OCO2 253566809 JKJDYDYEBKJWCR-MFKUBSTISA-N 502.601 1.130 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC 256068034 UPUKKDCTWWVPCJ-PSDMEASCSA-N 586.612 1.483 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO 575366281 ASYTUEHNRQJLRY-NIQDLDODSA-N 599.762 1.196 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cc1 104452877 JGCHPZNCLLITMG-MFKUBSTISA-N 572.673 1.704 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254710293 AEWMGXPPDBRKJB-ZNKMBPQTSA-N 612.548 1.841 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(C)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504529017 GNJHNWWHVDYSPY-CDYVLBDQSA-N 550.538 1.862 30 10 KDEE biogenic CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076500188 PQOVWWZVVIGRPP-CTVDMEJBSA-N 720.853 1.324 30 10 KDEE COC(=O)[C@H]1O[C@@H](OC(=Nc2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2081164405 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ZQBQUTGHXIWHAW-VBVYIYDDSA-N 983.111 1.186 30 10 KDEE CC(C)(C)OC(=O)N1CC(CO)(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282873232 IPJGQBCVAASHRT-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE N#CC(C#N)=c1s/c(=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)c(=O)n1Cc1ccco1 102963387 HTQISCZBVGKXNS-ZVHZXABRSA-N 548.602 1.859 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O 1565535974 CYPIXVRTJGKKNM-IRANLVQUSA-N 589.638 1.755 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccccc2OC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865716311 XPALCISEXZWUDF-HXUWFJFHSA-N 504.543 1.668 30 10 KDEE C[C@@H]1OC(=O)[C@H](C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 2087508871 NEFYSBQJYCICOG-JIJDLRKXSA-N 520.663 1.891 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282499184 BAHFMFJMGQDXJY-UKRRQHHQSA-N 503.452 1.090 30 10 KDEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862636030 XGMZRWZXIBTUSH-NRFANRHFSA-N 511.443 1.809 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863932203 KZQULBFQEDOCJF-MHZLTWQESA-N 566.655 1.899 30 10 KDEE C#CC[C@H]1NC(=O)CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)[C@@H]2CCCN2C2CCN(CC2)C1=O 2080499130 HUQWFAMKDKNBAA-RPWUZVMVSA-N 537.636 1.284 30 10 KDEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 102510749 ZTPJQJYDHCRVEX-SADKCHQCSA-N 503.577 1.674 30 10 KDEE C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 150652534 PWPGGFDNLWOQAK-NWVWQQAFSA-N 746.748 1.142 30 10 KDEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 218072729 KUFRQPKVAWMTJO-MYEKBFDASA-N 616.756 1.913 30 10 KDEE COc1cc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1OCc1ccccc1 254821099 DKTLXRGFGHOKLO-LOCCHRAXSA-N 521.534 1.054 30 10 KDEE C=C1[C@H](O)[C@@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(O)nc1=O 1848436763 SLQAQPOMVKZSBV-RQBDIPKASA-N 509.452 1.897 30 10 KDEE in-vitro C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 1868596969 WKGAYQNLRAIEDQ-RUZDIDTESA-N 526.659 1.870 30 10 KDEE COc1cc(/C=N/n2cnnc2SCC(=O)NCc2ccco2)ccc1OCCN1CCOCC1 1874537413 CATLDKCNXAOQFS-VULFUBBASA-N 500.581 1.881 30 10 KDEE COc1cc(S(N)(=O)=O)cc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1OC 1890546684 HQDFUAUVKYQMQZ-UHFFFAOYSA-N 522.668 1.002 30 10 KDEE CC(C)C1=CC(=O)[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4CC=C5[C@@H](CC[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)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 1857623803 YRQJYHITIWJZQN-RGFJANJNSA-N 792.960 1.676 30 10 KDEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267360239 SPPVQBWNHAGGQM-IRXDYDNUSA-N 505.406 1.192 30 10 KDEE CC(C)(C)OC(=O)NCC1(O)CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282866750 OLQKQMWOSUMNEF-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(=N)[nH]1 2294827581 KMIPKYQIOVAHOP-GUYCJALGSA-N 506.591 1.123 30 10 KDEE CCCCCCCCCCCCCC=C[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(C)=O 2333245427 HJFSOLRPKRHPEE-SQZLIHLOSA-N 503.677 1.926 30 10 KDEE Nc1ncnc2c1nc(N/N=C1/C(=O)c3ccccc3N1Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 1613907771 IJCXMQFFLLEGKR-VKGJWYCESA-N 550.963 1.302 30 10 KDEE CCCN1CCC(/N=C2/NC3=CC(=N[C@H](Cc4ccccc4)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)NCC3)N2)CC1 1615693043 JKOARQFYRSZQPF-FZBZCGEPSA-N 578.762 1.469 30 10 KDEE O=C1Nc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 1848435086 BQLVNDDLDQZWTI-UFPCOPRLSA-N 507.801 1.344 30 10 KDEE O=C(CCOCCOCCOCCOCCN1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2049382412 NRQMYOGBBLZKKG-UHFFFAOYSA-N 603.672 1.821 30 10 KDEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037267 AFQIZTFWMTWNTB-DAFNUICNSA-N 515.617 1.939 30 10 KDEE CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC1 209542507 KFDGYYKEYONTAZ-SFTDATJTSA-N 532.642 1.189 30 10 KDEE CO[C@@H]1C[C@@H](C)O[C@H](O[C@@H]2CC[C@](C)(O)C(=O)C=C[C@@H]3O[C@@H]3[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](C)OC(=O)C=C[C@@H]2C)[C@H]1O 299817007 RZLRMVZBGPHYJA-LLYGHYSESA-N 686.792 1.212 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@]12C 1075982056 DEIWOTCKEMMQCU-AKYVICLXSA-N 623.684 1.769 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCNC(C)=O)c(CSCCO)cc2=O)nc1C 1870226186 AJYPCOFOGFPJIN-UHFFFAOYSA-N 524.621 1.335 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@H](O)[C@@H]1O 504119274 SZYSLWCAWVWFLT-NDXIIKEQSA-N 608.766 1.417 30 10 KDEE C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@@H](C)OC(C)=O)[C@H]12 1070050432 GMCGOZUAKBDYBK-CFMLHEBZSA-N 508.520 1.470 30 10 KDEE biogenic COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862747554 NXAPHSOQBHEDTP-QHCPKHFHSA-N 527.530 1.885 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCc2nc(N(C)C)nc(N3CCOCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890311686 AVZANONWXRWVAW-VXKWHMMOSA-N 524.651 1.356 30 10 KDEE CS/C(=N/S(=O)(=O)c1ccccc1)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254302276 BFTUEJZVKGKDSJ-IBDSVNRDSA-N 577.655 1.911 30 10 KDEE Cc1c(C#N)c2ccccc2n1CC(=O)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@@H]2C1 1615709048 MCPYLVSEZKCHKY-YTMVLYRLSA-N 621.702 1.290 30 10 KDEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)NCc1ccco1 1874433453 LQUFRKFJAHVMMW-KIBLKLHPSA-N 502.553 1.824 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255699357 OYMFWUQQOVIRRT-UHFFFAOYSA-N 538.455 1.606 30 10 KDEE COCC[C@@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282838374 NNUISPPOHYVYRU-AWEZNQCLSA-N 505.468 1.792 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068280 FUOIBRKQFXHLNS-WJOKGBTCSA-N 624.716 1.529 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075605 WXXOLVAKUHBQRE-PMERELPUSA-N 610.689 1.139 30 10 KDEE C=C1C(=O)O[C@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@@H]1[C@@H]3CC=C2CC=CC(=O)[C@@]21C 257508602 OZDVKLAQLVYYJW-VLOARSTOSA-N 510.539 1.459 30 10 KDEE endogenous,in-man CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 575232296 QRPHLEPFYLNRDA-PJASLJMMSA-N 771.942 1.562 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCC5)CC2)CC1 1890367260 PFNKJFRZGTWZMU-NRFANRHFSA-N 513.708 1.806 30 10 KDEE CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C 2040075381 YPZBTERWDWUANF-AMPNGAFZSA-N 706.823 1.917 30 10 KDEE CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2042437189 CBGLETFGTARBGG-XGWDIWSKSA-N 524.563 1.515 30 10 KDEE CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)[C@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 78397567 OWDVJUGSKNCWHJ-SFHVURJKSA-N 516.527 1.780 30 10 KDEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221840548 LGJOIVKBEGHIQA-GAXDYZSRSA-N 581.578 1.610 30 10 KDEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)s1 253574122 SEZIHYWHNXJAOF-HAVNEIBRSA-N 539.541 1.227 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606630596 XNJBHIJZXWMJHX-FBBDWWHMSA-N 506.563 1.891 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1cccnc1 1084525366 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10 KDEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CSc1nnnn1C 1870308711 ADEPZCLOSIXXBM-UHFFFAOYSA-N 505.582 1.809 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 2278565319 PEVHUGQRCPWYQV-SFHVURJKSA-N 504.418 1.799 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N(C)C)[nH]3)CC2)o1 253563213 FDYFCJCKXIBUAC-VULFUBBASA-N 564.680 1.939 30 10 KDEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C=O)[C@H](OC(C)=O)[C@H](C)C/C=C/COC(C)=O)C(C)C 1083137976 NOSWYUWKFYBCLC-YOTPNXOISA-N 511.660 1.864 30 10 KDEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 2665661 GPZXHHVMTRUILW-AYWGPLOBSA-N 545.573 1.774 30 10 KDEE C=CCO[C@@H]1[C@H]([C@@H](O)Cn2c(=O)n(C[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3ccc(C)cc32)O[C@@H]2OC(C)(C)O[C@@H]21 252634448 WNURBCWFBZQYOH-ZFSQDOORSA-N 632.707 1.728 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O 504119276 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1.961 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2csc(B3OC(C)(C)C(C)(C)O3)c2)[C@H](S(C)(=O)=O)C1 2282631155 SAZYDJPPPGOKLN-LSDHHAIUSA-N 500.448 1.810 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCc3noc([C@H]4CCC(=O)N4)n3)C(=O)C[C@H]1C)C2=O 2297633207 CWKJIUTZXGQCKC-KVVYDSCTSA-N 530.921 1.857 30 10 KDEE CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC=O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C 1848434609 ZTVQUNHGDZUXSD-BXXIJZFJSA-N 733.767 1.689 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CO)O[C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O 2053577988 COBOGHRNRJTFBS-IIYXZYJZSA-N 608.766 1.417 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2COC[C@@H]12 2282345411 GXYIIXUKMPKZHH-RRFJBIMHSA-N 500.448 1.960 30 10 KDEE CCCCCCCCCC(=O)N[C@@H](COC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Cc1ccccc1 150356282 UADKHKLHAYUHAB-XIVUVDIESA-N 654.739 1.012 30 10 KDEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccc(Br)cc3)[nH]2)CC1 253575439 UOZGCZIXKYPHPE-SSDVNMTOSA-N 523.461 1.774 30 10 KDEE NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 255979621 ITHDAFCBITUNSR-UVCAFXBKSA-N 906.083 1.538 30 10 KDEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ncccn2)CC1 1869927988 KPCNZWCYCGAIMZ-JOCHJYFZSA-N 515.599 1.957 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C(N)=O)CC3)cc2)nc1C 1872719956 HPWINYRJZCBDTN-UHFFFAOYSA-N 522.605 1.698 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1 2282850639 RFFRHBPZBGAYKL-GOSISDBHSA-N 520.417 1.035 30 10 KDEE C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@]3(O)[C@@H]1C5 206645898 XNKCCCKFOQNXKV-FBTSDKNZSA-N 651.794 1.864 30 10 KDEE C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](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]1NC(C)=O 1082648117 NBQDYBIWAKPLIA-JOQAOUDXSA-N 914.911 1.079 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2112371743 ACCYCJOHUMRMMV-QVPGMGIBSA-N 820.926 1.696 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075628 OWXZIHNAQVBVJV-AFJIDDCJSA-N 581.647 1.986 30 10 KDEE C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 253529755 QNYOCAYOHKMFCQ-JWGQWDLNSA-N 867.039 1.160 30 10 KDEE biogenic CCCCN1C(=O)C(=NO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2NC(C)=O)c2cc(C)ccc21 254303889 MIKMJPORDZACJY-VGCAIQGHSA-N 561.588 1.519 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504481639 LMIRQZZJACVUIA-WLFMDBEUSA-N 559.612 1.720 30 10 KDEE Cc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc1 1084325563 DTOLIDOFMSQTLL-UHFFFAOYSA-N 544.663 1.888 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 2333326773 NFRGTPKVKNBLRN-ARSBWRLJSA-N 541.619 1.252 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@@]46CC[C@H](C(C)=O)[C@@]6(C)[C@H](O)[C@@H](O)[C@H]35)C2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1O 255275720 WGOHWIVFCMYBJP-WBOQEZFXSA-N 668.821 1.853 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)cc2)CC1 1083986158 BLPPMOMPHVHITH-UHFFFAOYSA-N 604.631 1.734 30 10 KDEE O=C1Nc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1 1848435085 BQLVNDDLDQZWTI-AFEXDQRHSA-N 507.801 1.344 30 10 KDEE CCCC[C@@H]1CC=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@@H]2C(=O)O)C[C@H](O)C[C@@H]2O[C@@H]2C=CC(=O)O1 1857742246 MUAOHYJGHYFDSA-AUARKRLJSA-N 707.814 1.290 30 10 KDEE COc1nc(CNC(=O)[C@@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)nc(N2CCOCC2)n1 1890341510 YKIOEJGDLWXQKN-LEWJYISDSA-N 511.608 1.298 30 10 KDEE N#Cc1ccnc(OCC2CCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 1892258103 KCGUXKWDLQWNBG-UHFFFAOYSA-N 527.603 1.022 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 2037829156 OQGOHWKEUWBKRH-MLNSVZFQSA-N 740.708 1.333 30 10 KDEE COc1ccc(CNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2278724616 FIWYCJHGBMHPAV-UHFFFAOYSA-N 500.382 1.710 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282492340 QRNNTOZBEMRCRS-OAHLLOKOSA-N 501.480 1.877 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)[C@H](O)C1 2282511236 KYMOJTYCQYCYMG-DLBZAZTESA-N 502.826 1.898 30 10 KDEE CN1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282863968 AZXWEEAEANRZTI-HNNXBMFYSA-N 501.480 1.877 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)cc1 2296157085 GVALGVQMSRJZTF-OAQYLSRUSA-N 502.545 1.481 30 10 KDEE COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@@H]2O 253896483 NFZJAYYORNVZNI-SZDLCWMSSA-N 638.578 1.851 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)c1 606630092 MTTFRGXYVNQCCM-ROJKJRQJSA-N 508.535 1.293 30 10 KDEE CC(C)/C=C\C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 725416524 VUWQDBVUAUCVJP-VXFQUNRVSA-N 660.801 1.763 30 10 KDEE COc1ccc(COc2ccc(C=NNc3nc(Sc4nc5c(=O)n(C)c(=O)n(C)c5[nH]4)n[nH]3)o2)cc1 1083922047 SPKYGSRFPJDQNV-UHFFFAOYSA-N 523.535 1.856 30 10 KDEE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCc1sccc1B1OC(C)(C)C(C)(C)O1 2283976195 ZXXBAGBJQSFHIN-OAHLLOKOSA-N 502.464 1.992 30 10 KDEE C#CCNC(=O)c1ccc2oc(N3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)nc2c1 247537056 QUBNGZWMCIFICS-UHFFFAOYSA-N 502.574 1.105 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 504424051 GCZJISWOQOXTQV-BNDWSSTASA-N 578.548 1.657 30 10 KDEE biogenic CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]2O[C@@H]2[C@]1(O)CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 936069833 WWIDEZOUVSJVHS-WSFBHMIUSA-N 727.889 1.764 30 10 KDEE in-vitro COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1OC 1084389438 KKVWUPLHQOMDHT-UHFFFAOYSA-N 518.512 1.808 30 10 KDEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3nnc(SCC(N)=O)s3)[nH]2)cc1OC 104438875 HRXWYWSPYXRZDV-LSFURLLWSA-N 523.626 1.818 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C(=NNC(=S)NCc3ccco3)c3ccccc32)cc1 1080436700 YRQWNQVPZKLODT-UHFFFAOYSA-N 512.573 1.281 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2267375127 CJJYTLATWNTKHK-FUHIMQAGSA-N 502.402 1.407 30 10 KDEE CN1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](CNC(=O)OC(C)(C)C)C1 2282863970 AZXWEEAEANRZTI-OAHLLOKOSA-N 501.480 1.877 30 10 KDEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 77286494 BNZRPTCUAOMSSH-MDOVVVHDSA-N 678.861 1.284 30 10 KDEE world CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 257522475 QKEJRKXVLGOJMB-HYNIFXJXSA-N 718.837 1.449 30 10 KDEE endogenous,in-man C#CCN(c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@H]1CCc2cc3nc(CO)nc(O)c3cc21 504182934 NVHRBQOZEMFKLD-OYRHQHFDSA-N 647.641 1.352 30 10 KDEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231478 OXICUUSXFJQAPW-UHFFFAOYSA-N 526.619 1.898 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 1892118857 XLEFKIHZHATKDR-LJQANCHMSA-N 503.581 1.315 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1O 2282332828 GXIJTVVPTNXUIZ-FVQBIDKESA-N 502.464 1.990 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](NS(=O)(=O)c3sccc3B3OC(C)(C)C(C)(C)O3)[C@H]2C1 2282853062 YCRCBGXWGSBYIP-BMFZPTHFSA-N 500.448 1.960 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc1 20906184 WHIOWXADPUMKLJ-KPSZGOFPSA-N 507.583 1.197 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1NC(C)=O)C(N)=O)C(=O)O 888087868 FKHUGQZRBPETJR-OWDBODPGSA-N 887.126 1.708 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(CC)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870045381 ZHYSEAONVMCXPU-GOSISDBHSA-N 504.613 1.362 30 10 KDEE CC1(C)OB(c2scnc2CS(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282505582 GGXGIGRZAUQADW-SFHVURJKSA-N 537.469 1.899 30 10 KDEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]1O 8217869 UIEYIJKBVSNMMH-PIIMIWFASA-N 541.704 1.576 30 10 KDEE in-vitro Cc1ccccc1-n1c(=O)/c(=C\c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)N1CCN(C)CC1 102962991 PWVLMPWMTMCYSJ-PQIGSMCJSA-N 558.664 1.993 30 10 KDEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1O 1084580321 ATRPGTMECWIPJK-UHFFFAOYSA-N 547.619 1.717 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)[C@H]1c1ccc(C#N)cc1 1890648560 DZUKPERLCDSKFZ-FTJBHMTQSA-N 535.674 1.927 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)CC2)CC1 1890848172 OBCCWDMZYZOZIA-VWLOTQADSA-N 502.681 1.488 30 10 KDEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C)NC(=O)OC(C)(C)C 2282859751 QENLRUROWKUYFR-FZAOIFNZSA-N 506.456 1.419 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2ccccc2C1=O 503943310 WLYKQFJPOHPJQU-UNIDZTERSA-N 550.538 1.740 30 10 KDEE biogenic C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(-c3cccc(O)c3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2080125847 FWSMZQZCMSGCCU-KUGCKIRFSA-N 586.546 1.057 30 10 KDEE N#C[C@@H]1CCCN(S(=O)(=O)Nc2c(I)ncnc2I)C1 2177524996 CQDDTFSDUYAQMG-ZETCQYMHSA-N 519.106 1.578 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1COCCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505882 KKZVZDPZASQDOT-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCS(=O)(=O)N3CCCN(C)CC3)C[C@@H]1C)C2=O 1615245363 QSHJJPDEJKHZHU-IZHWHUGBSA-N 542.054 1.721 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)CC1 1890971944 XQLMTRMFJBXCKQ-UHFFFAOYSA-N 532.707 1.358 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862171 ABTBXTWXXDTQKC-LSDHHAIUSA-N 502.464 1.944 30 10 KDEE Cc1cc(CNC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2360641880 CNJBXPURGOBELU-HNNXBMFYSA-N 502.464 1.910 30 10 KDEE Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2c[nH]c(=O)[nH]c2=O)cc1 1653883 YTPPSNBSRMDZBU-UHFFFAOYSA-N 523.589 1.297 30 10 KDEE C=CCN1C(=O)/C(=C\c2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(O)=NC1=S 33543125 ZUZULGMRLSCVOD-XSVZSIDJSA-N 507.572 1.901 30 10 KDEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994721 FZXKYBHVBSEJFZ-QUYZQLMHSA-N 535.717 1.579 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@H](CO)O[C@@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 257199182 VWPIOIFBLJCXDC-BZPWCSOCSA-N 648.794 1.517 30 10 KDEE C=C(CCC1=C(C)[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)O1)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1077999852 FTAAFHHJONDBNZ-RXRLEVLKSA-N 606.753 1.304 30 10 KDEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862602616 HCNKWRFVUCVZPI-JOCHJYFZSA-N 511.487 1.982 30 10 KDEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C=O)[C@H]1CC[C@@]1(C)[C@@H]2CC[C@H]2C3=C[C@]4(C)C[C@@H](OC4=O)[C@]3(C)CC[C@]21C 2080447504 OKCKUMNVFFQNFX-WXISZLLBSA-N 820.926 1.696 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](CO)C1 2282862541 DYRJVKWXECKIJJ-HUUCEWRRSA-N 502.464 1.944 30 10 KDEE CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 2333266731 MLVMMWOWJSIKLS-WYVBACLFSA-N 606.750 1.191 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)n3N)CC2)o1 104458608 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C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1565537182 LMIRQZZJACVUIA-LGUXFBGMSA-N 559.612 1.720 30 10 KDEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1861608303 LOVLMIADEBNMDM-UGKGYDQZSA-N 507.543 1.781 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C4CC4)[C@@H]3c3cccnc3)CC2)CC1 1890354395 NGWRMKJLXRZSMJ-FTJBHMTQSA-N 511.692 1.488 30 10 KDEE CN(CC(=O)N1CCC(COc2cc(C#N)ccn2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892314453 TYQDLYNRNWBWHM-UHFFFAOYSA-N 541.630 1.364 30 10 KDEE CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O 197298944 YOKBGCTZYPOSQM-VFLIAAMKSA-N 896.107 1.322 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3CCN(C(C)=O)CC3)cc2=O)nc1C 1870323217 LNBMHIFYSCYUDX-UHFFFAOYSA-N 517.608 1.658 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)n1 2282492460 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 1775984495 WBPYTXDJUQJLPQ-YOPYFPNYSA-N 916.112 1.834 30 10 KDEE in-vitro Cc1ccn(-c2ccc(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)[nH]n2)n1 1890777322 UHQNCXPWYCIZIB-DNQXCXABSA-N 504.620 1.886 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](CO)C1 2282349148 VFJKTWMRDDSRBV-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE CSCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)O 1565535819 LXGZVGMIWXLECK-DULKDGNQSA-N 664.818 1.940 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)CCS(=O)(=O)C1 2284065605 JLWMCNJHKXCVEE-FQEVSTJZSA-N 501.436 1.141 30 10 KDEE CC[C@H](C)[C@H](CO[C@H](Cc1ccccc1)C(=O)N[C@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS 255994259 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KDEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104458215 CNGGOVXSRHMQEU-BUVRLJJBSA-N 546.635 1.285 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OC)c(OC)c2OC)[C@@H](C#N)C(=O)N3)C1 72445675 CCVKGIXARICIOP-UNEWFSDZSA-N 511.535 1.799 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CC#N)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 256021190 AOQWOBIHCYYHLF-MLBCHFTJSA-N 519.532 1.735 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 1565537150 BTDCLMSOBQHKFV-OCLUAQTMSA-N 574.671 1.977 30 10 KDEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN(CC)CCc1ccncc1 1870429174 WZBDTTNSWCBUJU-UHFFFAOYSA-N 516.606 1.988 30 10 KDEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871093388 SFBPLELUHVDDIW-UHFFFAOYSA-N 512.588 1.998 30 10 KDEE COC(=O)[C@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)NC(=O)OCc1ccccc1 2258175946 SVFOQQHKXROZKC-YADHBBJMSA-N 500.577 1.494 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2278538805 GCCODMHXDNMIDS-GOSISDBHSA-N 504.418 1.799 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc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c1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1cccc(C)c1)c1ccc([N+](=O)[O-])cc1 2327754144 IZEBJDNOADIAFK-IBGZPJMESA-N 521.534 1.926 30 10 KDEE CCCNC(=O)CSc1nnc(CCOC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331266117 OPXAHLWURCLZQM-UHFFFAOYSA-N 520.656 1.687 30 10 KDEE COc1ccc(COc2ccc(/C=N/Nc3nnc(Sc4nc5c(c(=O)n(C)c(=O)n5C)n4C)[nH]3)o2)cc1 104166339 JKSHRZYEDRRNGX-BHGWPJFGSA-N 537.562 1.867 30 10 KDEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)cn1 1084110749 ZWBMZARPCHZXKN-UHFFFAOYSA-N 544.667 1.300 30 10 KDEE C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@H](OC)CN(C(=O)COC)C[C@H]2CC(C)C)nnc1-c1cccnc1 1615161041 KXSUAHKZTJJKNZ-KGWIZABPSA-N 648.827 1.884 30 10 KDEE CC(C)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 2069831600 SVRBERDPWIECAJ-VIIJUVLASA-N 574.531 1.532 30 10 KDEE CC(C)(C)OC(=O)NCCCN(CCO)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282833158 GCRPTIWWNGUXEN-UHFFFAOYSA-N 505.468 1.481 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCc3noc([C@@H]4CCC(=O)N4)n3)C(=O)C[C@H]1C)C2=O 2297633208 CWKJIUTZXGQCKC-SPZFISFDSA-N 530.921 1.857 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2N)cc([N+](=O)[O-])c1O 21326962 UUQCEYKXMUXZST-LSFURLLWSA-N 500.497 1.994 30 10 KDEE CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3C[C@H](O)[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 95912055 GVZAWWJSPGIYFX-MLAPLXGTSA-N 500.500 1.914 30 10 KDEE biogenic,in-vitro C#CCOCCOCCOCCOCCNC(=O)O[C@H](C)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)ccc1[N+](=O)[O-] 725430644 OMTHNWBCRDLESW-PYSFTZHXSA-N 927.084 1.996 30 10 KDEE C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(COC(=O)c2ccccc2)[C@@H](OC(C)=O)C[C@H]1O 257664061 YGDMNNDIKAOMNZ-DJXGYHBQSA-N 686.707 1.623 30 10 KDEE C#CCN(c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)[C@@H]1CCc2cc3nc(CO)nc(O)c3cc21 504182938 NVHRBQOZEMFKLD-VDKIKQQVSA-N 647.641 1.352 30 10 KDEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874199750 VXQKQTDLUVLNRU-JALYYJSPSA-N 526.575 1.990 30 10 KDEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891738094 PADJGEBYAXRQAE-SANMLTNESA-N 575.732 1.667 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282829797 KKXABODCONQECK-FQEVSTJZSA-N 517.413 1.697 30 10 KDEE Cn1c(=O)c2[nH]c(Sc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)n3N)nc2n(C)c1=O 20918967 YYHCYHQIKGXDHG-UHFFFAOYSA-N 516.591 1.670 30 10 KDEE CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H](CC1=C(O)C(=O)C(C(N)=O)=C(O)C1=O)CC2=O 211008476 YHJHYYJWUGHMDY-LLVKDONJSA-N 528.562 1.181 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1 606629614 CRCRLDYYPCFTIN-FBBDWWHMSA-N 506.563 1.891 30 10 KDEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OC)c1OC 1870107039 PMVQMPAXEKJASM-UHFFFAOYSA-N 553.488 1.367 30 10 KDEE CCCCCCCCCC[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCCCC(F)(F)C(F)(F)F 2037521813 HXSSUOUGVQBEEG-ZJOSHFIHSA-N 686.705 1.521 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282874825 GWKNCDORKPVTSM-JKSUJKDBSA-N 502.464 1.837 30 10 KDEE C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S 2296342703 WUUODRCZUWKDQU-OAHLLOKOSA-N 513.601 1.258 30 10 KDEE C=CCn1cc(OCC(=O)NCCOC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870961851 IZVKHIWKNLUIQA-UHFFFAOYSA-N 513.639 1.859 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)[C@H](O)C1 2282828611 RJIPPZZYCWGLDD-JKSUJKDBSA-N 502.826 1.898 30 10 KDEE CN(C[C@H](O)CN(C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282832714 RDPGVABXGWTOJB-AWEZNQCLSA-N 505.468 1.432 30 10 KDEE COC(=O)[C@@H]1O[C@H](OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254440153 FGXDVQNISIDHMO-LERXBSRWSA-N 676.712 1.707 30 10 KDEE CC(C)[C@H](C)[C@H](O)[C@@H]1O[C@@H]2C[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]34C=O)[C@H]2[C@H]1C 504682328 UTOQJRUOJKYXEA-PBRHOVMESA-N 899.125 1.656 30 10 KDEE biogenic Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCC(OCC#CCN3CCN(C(C)C)CC3)CC1)CS2 1890179751 DXQXNUXWYUOODG-JOCHJYFZSA-N 501.697 1.934 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O 2333314477 BXSULSOCJNTUJS-CZKQFHQQSA-N 541.704 1.576 30 10 KDEE C=C(N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1)[C@@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)OC 257354152 VZBSZRMJRRLJEV-QXVOXHNYSA-N 516.620 1.358 30 10 KDEE N[S@](=O)(O)=C1C=CC(=NC(=O)CCN2C(=O)C[C@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)C=C1 585657654 WNXBWVSJOGEXJH-FGCIGMJBSA-N 570.674 1.859 30 10 KDEE CC#CCN1c2c(n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c2=O)N(OS(=O)(=O)c2ccccc2)[C@@H]1N1CCC[C@@H](N)C1 725391397 WDSVTHZZAHRWHP-YKGWIAGDSA-N 630.731 1.524 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccn1 1084487316 WAHKGJLOURHPLR-UHFFFAOYSA-N 516.609 1.788 30 10 KDEE C[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 1307321636 DKBATNLWMJZUHQ-WMYGYCPLSA-N 520.663 1.891 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(N/N=C\c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 33399081 JNBFPGGKMWMCNV-CACIFTLBSA-N 509.479 1.226 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@H]1O 1565535532 RZPAKFUAFGMUPI-NVAGPGMBSA-N 687.868 1.909 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@H](O)[C@@H](O)[C@H]1O 1775963068 JDYPYSSFCBOTCA-MOKVVBBBSA-N 701.701 1.401 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862576391 TUIYXQNPPFSWIL-XDHUDOTRSA-N 511.575 1.948 30 10 KDEE O=C(NCCO)c1cc[n+](CC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc3c(c2)OCCO3)cc1 254745875 BVDFDQSBXRRJHU-UHFFFAOYSA-O 523.482 1.800 30 10 KDEE Cn1c(=O)nc(O)c2c1nc(NN=C1C(=O)Nc3ccccc31)n2C[C@@H](O)COc1ccccc1Cl 606629912 IVICNZSKGGXHFT-GFCCVEGCSA-N 509.910 1.697 30 10 KDEE N#Cc1ccc([C@@H]2N[C@](CCCNC(N)=O)(C(=O)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)cc1 1088616484 XKLJEGCDQJGHHM-FVJVTNMWSA-N 506.475 1.188 30 10 KDEE CCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870544940 RFUMNRNXFUDONX-DEOSSOPVSA-N 506.688 1.993 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(c(=O)n43)CCCC5)CC2)CC1 1890367422 RKDDDWVOBFIBBW-NRFANRHFSA-N 513.708 1.808 30 10 KDEE COC(=O)c1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20919814 VGZONQYIFLUTIK-BHGWPJFGSA-N 515.552 1.981 30 10 KDEE O=C(Nc1nnc(N=CC2=S=C([N+](=O)[O-])C=C2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1081167932 UDCMZNHCLVXRPV-UHFFFAOYSA-N 508.563 1.396 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC(=O)/C=C(C)/C=C/[C@@]2(O)C(C)=CC(=O)CC2(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848436847 GOUHKXITLFXWDL-UCMFIQEKSA-N 594.610 1.792 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCO)c(CN(C)CCO)cc2=O)nc1C 1870322845 AGANPOMWTLPYSA-UHFFFAOYSA-N 522.624 1.560 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)N2CCC3(CC2)OCCO3)nc1C 1872636720 CLWXFXCDXSKJPE-UHFFFAOYSA-N 507.525 1.103 30 10 KDEE N#CC#Cc1ccc(NC(=O)CCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)O)cc1 2080483616 WEOSKSVIAPJAQA-UHFFFAOYSA-N 547.605 1.344 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](CO)C1 2282855041 YWCRWBOENMOUTN-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075599 MDQSYYADNMIGHZ-HHHXNRCGSA-N 555.609 1.453 30 10 KDEE CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1 2069406960 XSZIDEVOVHBEKJ-VBHFCAFTSA-N 802.967 1.814 30 10 KDEE C[C@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)C[C@H](C)N1C(=O)OCc1ccccc1 2282319035 NWOORPFDDHIHMD-IRXDYDNUSA-N 519.433 1.534 30 10 KDEE O=C1NC(=S)NC(=O)C1=NNc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 100057685 ROGLKBQQJNEFHK-UHFFFAOYSA-N 529.341 1.391 30 10 KDEE C=C(CO[C@H]1[C@@H](NC(C)=O)[C@@H](OCC#Cc2ccc(O)c(C(=O)O)c2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]12)C(=O)O 1083524780 VLNZNINTOSNCAR-FDAWCRHNSA-N 567.547 1.828 30 10 KDEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)N3CCN(Cc4nnc(CC)o4)CC3)n[nH]2)c1C 1083940784 ADQGZBLIUGGKPI-UHFFFAOYSA-N 513.632 1.632 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccc3)CC2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865734817 RDYNJRLSZCXYAV-JOCHJYFZSA-N 529.597 1.692 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCOC)CCOC)nn1[C@@H]1CCS(=O)(=O)C1 1870078212 CXWQCXATUUYPSG-GOSISDBHSA-N 523.612 1.319 30 10 KDEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874199751 VXQKQTDLUVLNRU-JYXARGHSSA-N 526.575 1.990 30 10 KDEE C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 2042455703 APZDDWSEXQOLKA-SQHFXCMOSA-N 570.676 1.295 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282015232 LDISPUOJSRNIIA-QWHCGFSZSA-N 501.436 1.205 30 10 KDEE CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C 28972187 UEDMLPVUDFCAQM-IWVNULRZSA-N 542.581 1.290 30 10 KDEE biogenic,in-vitro COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(NC(C)=O)n3)[C@@H]2SC1 213672837 FUXUWODPJPCPPD-WSJBJVMUSA-N 599.644 1.203 30 10 KDEE CCOc1cccc(C=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)c1O 254350177 PAIAYOMMHNDUDO-UHFFFAOYSA-N 549.675 1.969 30 10 KDEE C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@@H](CO)[C@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@@H]1O 1076500158 OIMUSOLEDHKDCV-IMOQTGPPSA-N 840.957 1.246 30 10 KDEE COc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870110970 QORTYHMFNXKJJK-OAHLLOKOSA-N 519.474 1.973 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1O 2282333611 QSPDCMNWHWNRTF-NUEKZKHPSA-N 502.464 1.990 30 10 KDEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(O)=C2C(=O)[C@@H](C)[C@@H](O)C3=C2C(=O)C=C(NC1=O)C3=O 941201367 FCJSKLXVEWURBD-MTHBPHAESA-N 641.758 1.913 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068246 UCLFHYKPWGQYIO-MHZLTWQESA-N 555.609 1.453 30 10 KDEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(N)=O)C1 101156625 ORVWKVOYDLLYKD-UHFFFAOYSA-N 528.616 1.822 30 10 KDEE O=S(=O)(c1ccc(C=N/N=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1 245264966 FEOQJTOBSPVASZ-AALPEOGESA-N 506.606 1.181 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(N)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 504727822 LTFIGPABABPDBR-PNCVFXBNSA-N 535.527 1.052 30 10 KDEE biogenic C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@](C)(O)[C@H](C)OC(C)=O)[C@@H]12 1070050433 GMCGOZUAKBDYBK-FGWUKJCLSA-N 508.520 1.470 30 10 KDEE biogenic O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862610113 BYLHBNFVHNTILN-QFIPXVFZSA-N 511.487 1.982 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2C[C@H](C)O[C@H](C)C2)nn1[C@@H]1CCS(=O)(=O)C1 1869949295 DOXAOKHUMNUGGC-FGTMMUONSA-N 505.597 1.834 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2282846508 KUSXRPIGBCQMKI-MRXNPFEDSA-N 532.350 1.855 30 10 KDEE COc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC)c(OC)c2)C=3C#N)cc1OC 20258861 DWDKOEJMFRLCTL-JUALLIRVSA-N 502.483 1.684 30 10 KDEE CCc1nnc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)n2)o1 59880147 KIGZTYNEJSJAKF-AUEPDCJTSA-N 512.556 1.846 30 10 KDEE CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@@H]12)c1csc(N)c1 229786251 YHXSMTDUJBWRBI-UOBKZHIRSA-N 526.647 1.372 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)O[C@]1(CO)O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O 1307243300 COBOGHRNRJTFBS-VOSYYZAOSA-N 608.766 1.417 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1COCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282500550 LMBNVFMLZSOBID-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282853963 LOEQQQNTJJIKFK-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE COc1cc(O)c2c(c1-c1c(OC)cc(O)c3c1C(=O)c1cc(C)c(O)cc1C3=O)C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O 42989157 YHXUFRJJYFYRSH-BVEPWEIPSA-N 618.547 1.094 30 10 KDEE CCOCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(CCO)c3C)n2)s1 59887991 GFLBKELDHPRYQR-CNHKJKLMSA-N 512.647 1.725 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862576390 TUIYXQNPPFSWIL-OSPHWJPCSA-N 511.575 1.948 30 10 KDEE CCCCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(CCO)CC1 1870359669 ZNTNRDPZNJVBPS-UHFFFAOYSA-N 508.704 1.976 30 10 KDEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)C(=O)OC(C)(C)C 2282850090 KWRUVSMOLPTKRU-JGCGQSQUSA-N 506.456 1.373 30 10 KDEE CC(C)(C)OC(=O)N1CC2(C[C@H](O)CN2S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282852477 PSQPTKXOFSSYST-AWEZNQCLSA-N 500.448 1.792 30 10 KDEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435760 JXWXKSLGYBDEBR-MRXNPFEDSA-N 503.650 1.060 30 10 KDEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327753909 CMCPPIUFBBQVMN-GOSISDBHSA-N 507.507 1.536 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2362573985 HSSAWQNZIAIVLE-UONOGXRCSA-N 501.436 1.205 30 10 KDEE C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@H](O)CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C 95540355 YWUNVHXKGMPHDM-AMTQNMNTSA-N 793.956 1.737 30 10 KDEE in-vitro C=NN=C1C=C/C(=N/CCCN(C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 521838261 FNLKJRIZDFVGJY-ZIAKJIGISA-N 532.671 1.768 30 10 KDEE CC(=O)OC1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](CO[C@@H]4O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848434118 LVZYHKOSUVMEKL-GFMPNOJWSA-N 594.654 1.476 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCN(C)C 1870429894 UDCOHFYQAMYVRV-UHFFFAOYSA-N 508.627 1.468 30 10 KDEE CS(=O)(=O)O[C@@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1OS(C)(=O)=O 1615012354 ILNRPGCZMNYOCF-NPQLIOMISA-N 514.574 1.732 30 10 KDEE C=CCN1C(=O)COc2ccc(C(=O)COc3cccc4c3C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)cc21 1865751591 WZJLUNPQBUUNAM-MRXNPFEDSA-N 503.467 1.261 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H](CO)C1 2282855042 YWCRWBOENMOUTN-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(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)[C@@H]24 254016348 IRQXZTBHNKVIRL-UBMILDAUSA-N 548.585 1.153 30 10 KDEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(Br)ccc1F 1865728344 DQXJOJWNNZCTHK-HNNXBMFYSA-N 505.344 1.881 30 10 KDEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867452337 MMEGLWFQKSWDAR-PKTZIBPZSA-N 540.532 1.992 30 10 KDEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870562428 FYYLQWWATBPFMY-UHFFFAOYSA-N 511.560 1.786 30 10 KDEE CN(CC(=O)N1CC=C(c2cncc(C#N)c2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892281384 AEDNMBCPVJZVGV-UHFFFAOYSA-N 509.588 1.362 30 10 KDEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@]4(C)C[C@@H](O[C@@H]4O)[C@]3(C)CC[C@]21C 2112807125 IPCZNRYBXHVSRY-SKJKXJKESA-N 822.942 1.488 30 10 KDEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4cnn(C(C)C)c4)n3)CC2)o1 20911119 NOBSYBNHDGYXTM-LSFURLLWSA-N 501.621 1.971 30 10 KDEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254619736 YTXPYAOVGILCLQ-UHFFFAOYSA-N 518.642 1.899 30 10 KDEE C[C@@H]1O[C@H](O[C@H]2C[C@@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@@H]5CC[C@@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@]4(O)C=C3)O[C@@H](C)[C@H]2O)CC[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1 257415892 FJSYXNOFZQFOAN-HZHXDZHFSA-N 844.904 1.487 30 10 KDEE C=CCO[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)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21 575417185 OATHHXITQNGOMX-OLPUFPMHSA-N 652.646 1.511 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](CO)C1 2282855040 YWCRWBOENMOUTN-GOEBONIOSA-N 502.464 1.944 30 10 KDEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1O 2325917786 JYMIUVCQKXIQKK-KRWDZBQOSA-N 510.576 1.977 30 10 KDEE CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O 100014651 KUFRQPKVAWMTJO-SBNHGUPZSA-N 616.756 1.913 30 10 KDEE COC(=O)[C@H]1O[C@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 103598955 YIVKGVGMDKWGAE-XDJLCHQHSA-N 505.398 1.989 30 10 KDEE in-vitro SCCOCCOCC(COCCOCCS)(COCCOCCS)COCCOCCS 144772417 IUINCQVOTHNGMF-UHFFFAOYSA-N 552.843 1.825 30 10 KDEE Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]3OB(c4ccccc4)O[C@H]32)cc1 198127905 IWMSPUDWXWZADL-XDTJVVMOSA-N 507.337 1.199 30 10 KDEE C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)c1c(O)cc(O)cc1-c1cccc(O)c1 257402807 DBOVHQOUSDWAPQ-ZVWBCREWSA-N 586.546 1.057 30 10 KDEE O=C(COCCOCCOCCOCCNC(=O)O[C@H]1CCC=CCCC1)ON1C(=O)CCC1=O 2049382238 LLTRGDCVNWNLKO-IBGZPJMESA-N 500.545 1.275 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204864972 HVINATMFSNDRES-GDBMZVCRSA-N 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CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1870144315 XLLXYBOVMBFKCO-UHFFFAOYSA-N 514.546 1.445 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890852289 IJTRKBNVOXOGRW-XMMPIXPASA-N 506.644 1.237 30 10 KDEE CC=C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@H]2C=CC(C)=O)N3[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2069385262 WJIXKXVKQDQVFT-DKWKPVQISA-N 510.587 1.320 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H]2[C@H](NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)CO[C@H]2C1 2282864433 FZDKUXLJLALAOR-XHSDSOJGSA-N 500.448 1.960 30 10 KDEE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@@H](O)CO)[C@@H]1OC(C)=O 1077999221 ZXONCHMIIHLRHD-IPXBINLTSA-N 592.679 1.701 30 10 KDEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4cc(Br)ccc4O)n3)n2C)n(C)c1=O 1084206911 GOAWHLYAAHXFDV-UHFFFAOYSA-N 506.346 1.154 30 10 KDEE C=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3O[C@@H]3C(=O)[C@](C)(O)[C@@H]1OC(C)=O)OC(=O)[C@@H]2C[C@@H]1C[C@H](O)C(C)=C[C@H](O)[C@@H]2[C@H](CC1=C)OC(=O)[C@H]2C 2112807195 MXPORLCGTBXBKZ-OABXUFPTSA-N 688.767 1.893 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267708557 LYTCFEVRTXQAKE-UHFFFAOYSA-N 572.494 1.508 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)n1 2282832328 NGMVWKABMZSTRG-MOPGFXCFSA-N 520.417 1.082 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 97973816 GNZRKCZTDXRJOT-QWWMVEPCSA-N 525.510 1.111 30 10 KDEE N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C/c2ccsc2)c(=O)n1-c1cccc(C(F)(F)F)c1 103369826 AVFOTTHSRZGZGD-PWBLIZTRSA-N 534.585 1.931 30 10 KDEE COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828342 ROMDHRZPFMTIDI-SMFYFVGISA-N 692.755 1.889 30 10 KDEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1N 1084245756 KCFCEHKKDSBKJQ-UHFFFAOYSA-N 590.736 1.974 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 1565536855 SACMVAKZDXPVPG-RGWUNRRYSA-N 573.639 1.367 30 10 KDEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 1858983259 LSRUKLHSYSWUJI-UHFFFAOYSA-N 534.660 1.982 30 10 KDEE COc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 1870159055 CNLNCVNUFBMPFJ-SFHVURJKSA-N 500.563 1.891 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CN3CCC(C(N)=O)CC3)cc2=O)sc2c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c2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457734 WSUXAIXMGIROAO-JKSUJKDBSA-N 564.711 1.733 30 10 KDEE CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC1 209542571 KFDGYYKEYONTAZ-RTWAWAEBSA-N 532.642 1.189 30 10 KDEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1858983741 VFNSAHYEMMYJMQ-UHFFFAOYSA-N 510.572 1.714 30 10 KDEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCO1 2282844127 YMSRQRPQQPFRJB-CQSZACIVSA-N 503.452 1.498 30 10 KDEE CN(C)CCN1C(=O)C(=O)C(=C(O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12C(=O)N(C)c1ccccc12 2296265518 CJFHOFCIRXZKKM-VWLOTQADSA-N 512.588 1.051 30 10 KDEE Cc1nc(I)c(NS(=O)(=O)N2CC[C@H](C#N)C2)c(I)n1 2178371269 LBNMHBJGJWKPPV-SSDOTTSWSA-N 519.106 1.496 30 10 KDEE COC(=O)[C@]1(C)NC2=C(C1=O)[C@@]13C[C@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O 140221096 AZVARJHZBXHUSO-WVIXTWJFSA-N 507.499 1.481 30 10 KDEE CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 725389308 IJYZXEQPMZTSQX-JFKVULAASA-N 584.640 1.858 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)OC 1076217590 UDHORHSGYFBIQZ-AKNVYCFDSA-N 547.645 1.624 30 10 KDEE COC(=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@H]3[C@@]13O[C@H]32 1076500204 QBOFNNDGXMMAOI-VYBRSZDGSA-N 560.596 1.879 30 10 KDEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)s2)o1 1084069918 BRCGFMCOYFKOJB-UHFFFAOYSA-N 535.645 1.781 30 10 KDEE COCCNC(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870289198 XHFPULUUFWZXAU-UHFFFAOYSA-N 504.609 1.483 30 10 KDEE CO[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282843712 RHHZHSJVHSGXBI-DZGCQCFKSA-N 503.452 1.496 30 10 KDEE CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H]2OC(C)=O)c(=O)n1 110341070 MWCZISSAKZZDTD-HFVGUHKBSA-N 527.515 1.684 30 10 KDEE CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1 136898280 KRTGQDGIPNXUGP-MMSKBMSNSA-O 603.703 1.293 30 10 KDEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)cc(OC)c1OC 1083906063 JFXIQXGLNYMJEG-UHFFFAOYSA-N 504.573 1.813 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]([C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]4(O)C(=O)CO)[C@]2(C)CC1 1565535176 RNKPFHSABYHPJW-RDBYWKNWSA-N 586.686 1.209 30 10 KDEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1870095758 UVAVROKGLRIJRS-UHFFFAOYSA-N 524.607 1.970 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)[C@H]1c1ccc(C#N)cc1 1890460531 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C=C(CCC1=C(C)[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)O1)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1077999847 FTAAFHHJONDBNZ-FWYUALSWSA-N 606.753 1.304 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CO 2282342178 DGBYATDCIDTRAR-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)c1B1OC(C)(C)C(C)(C)O1 2282498202 AFMZKCWFRFSKBB-LSDHHAIUSA-N 502.464 1.923 30 10 KDEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084059917 XRDQUIKQZSJEGN-UHFFFAOYSA-N 544.663 1.926 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)CC2)CC1 1891306031 VVBIPDPMGWDSSX-UHFFFAOYSA-N 507.591 1.677 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282508216 SNRUYYYDNRYRPL-UHFFFAOYSA-N 521.492 1.991 30 10 KDEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068236 NTNSWRBFBHXIGE-WHLCRQNOSA-N 567.620 1.595 30 10 KDEE Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H]3OB(c4ccccc4)O[C@@H]32)cc1 205146350 IWMSPUDWXWZADL-OYWYANMWSA-N 507.337 1.199 30 10 KDEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n1N 1084117490 QNNLXKGTMKUKTQ-UHFFFAOYSA-N 589.752 1.499 30 10 KDEE Nc1nc(O)c2nc(NN=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1084232359 UGNCIGZNWHSZBI-NVQRDWNXSA-N 535.439 1.450 30 10 KDEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870586230 QEFMIBNZXNXPRM-UHFFFAOYSA-N 503.581 1.301 30 10 KDEE C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 253529757 QNYOCAYOHKMFCQ-TYSWBGLNSA-N 867.039 1.160 30 10 KDEE biogenic CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 1078027049 PQOVWWZVVIGRPP-DQPXVTNZSA-N 720.853 1.324 30 10 KDEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc1 1868145767 GHVDUANWYTVHIW-LJQANCHMSA-N 503.606 1.604 30 10 KDEE CC(C)(C)OC(=O)NC1CC(O)(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282865952 AZODEROUNQMONF-UHFFFAOYSA-N 502.464 1.885 30 10 KDEE CN(Cc1csc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360584278 OBFNEWNGJDDNOA-HNNXBMFYSA-N 502.464 1.944 30 10 KDEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992692 WSUXAIXMGIROAO-QVDZNFLWSA-N 564.711 1.733 30 10 KDEE O=C(CCNCCOCCOCCOCCOCCC(=O)N1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 888086924 SLNZIKWKZWWRMW-UHFFFAOYSA-N 674.751 1.327 30 10 KDEE CSCC[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869929470 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105343111 IRQXZTBHNKVIRL-RLQZDILNSA-N 548.585 1.153 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[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 257521938 QITDIWRKOXBKAM-YSXZBGKDSA-N 534.646 1.635 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccncc1 1084638160 LYMVJAZUICBRSF-UHFFFAOYSA-N 529.652 1.703 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCN(CC)CC 1870429805 POFFIQDCDUPOEN-UHFFFAOYSA-N 522.654 1.858 30 10 KDEE CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c1O 2080706216 UNSYUBZNXLCBLZ-YEDGMPHWSA-N 618.599 1.916 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)n1 2267707147 LWFFIRGZKFYICV-HSZRJFAPSA-N 504.418 1.799 30 10 KDEE CCCCCCCCCCCCN(CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O 43640979 DFNOLPODODTVPL-UHFFFAOYSA-N 604.742 1.538 30 10 KDEE CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 100716042 XYFFWTYOFPSZRM-TWNAANEASA-N 545.633 1.721 30 10 KDEE investigational C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 504185164 PZDNWKQLZIDBGZ-NPWHCREMSA-N 555.580 1.704 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O 888084968 YCFZVNZFWVBPOT-BNMOBIHDSA-N 902.085 1.179 30 10 KDEE C=C(C)[C@H](O)Cc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(OC)cc3)oc12 2069682128 SRPODRMTMBGGLK-MLERGOOCSA-N 530.526 1.566 30 10 KDEE Cc1nc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n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c1ccccc1[C@H]1C(C(=O)NCc2ccccc2OC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865716310 XPALCISEXZWUDF-FQEVSTJZSA-N 504.543 1.668 30 10 KDEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CCC(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890442874 USFHNBRHYSZNRB-VWLOTQADSA-N 547.766 1.829 30 10 KDEE C#CCNC(=O)C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C2=O 2080466180 ZRTKSQRLSUWAMC-ZYLNGJIFSA-N 559.602 1.529 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342731 LMXIUFWWKYRPKL-UHFFFAOYSA-N 522.476 1.619 30 10 KDEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297580358 QBILRDAMJUPXCX-XYSZQJBISA-N 534.646 1.779 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc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c1cc(C=NNc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)cc([N+](=O)[O-])c1O 1084615462 MHDXHURDQGYACO-UHFFFAOYSA-N 503.457 1.699 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)c3cc4c(=O)n(CC#N)c(=O)n(C)c4nc3C[C@@H]1C)C2=O 1615248804 ZKZSKSUJYRAHOT-CCGUKBGLSA-N 510.890 1.678 30 10 KDEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)cc1CN1CCN(CCO)CC1 1870389607 XBDSFGUFDQMUMZ-UHFFFAOYSA-N 512.607 1.729 30 10 KDEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)c(=O)n(CC)c(=O)n4CC)CC2)CC1 1890869975 PIYSIYXIYQMWFZ-UHFFFAOYSA-N 545.706 1.014 30 10 KDEE CSC(=NS(=O)(=O)c1ccccc1)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2297534004 BFTUEJZVKGKDSJ-IFLJBQAJSA-N 577.655 1.911 30 10 KDEE COCCCn1c(=O)/c(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s/c1=C(\C#N)C(=O)N1CCCC1 102963293 VOWRYTZEQTZPMI-XRFXESEXSA-N 525.631 1.970 30 10 KDEE CCCCCCCCCC[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OC)[C@H](C)O)C(C)C 248137534 AKMKWHBDPUOPSK-HUVRVWIJSA-N 573.772 1.807 30 10 KDEE biogenic C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C=O)CC[C@]45C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O 253393661 YOMFFKFXJJOEDV-IOAWGBKWSA-N 925.119 1.940 30 10 KDEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@]12C)C1=CCC(=N)N1 616590568 ZQXPXYRLGLTNFD-BOAPMTPRSA-N 519.561 1.139 30 10 KDEE CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](C)C(=O)O 1565535569 IDJSATHWBOPJSV-ZKUVWXRYSA-N 632.751 1.843 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCCN(CC)CC)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865720608 CRYAGBOQLCNAAC-FQEVSTJZSA-N 511.623 1.582 30 10 KDEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)nnn1C 2267709339 ZWCCJVDTECQDSS-QGZVFWFLSA-N 505.406 1.146 30 10 KDEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(OC)c1OC 2322659976 NZAAJLOKBRCLAS-GFCCVEGCSA-N 501.359 1.837 30 10 KDEE O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12 13319954 IPVTTYAHKXZGCQ-ZBJSNUHESA-N 538.537 1.961 30 10 KDEE in-vitro COc1ccc(C(=O)/C=C2\N=c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3=NC2=O)cc1OC 211041666 ZXOMECOYBPNTAT-XLNRJJMWSA-N 511.538 1.607 30 10 KDEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)cc1 1867474274 AUIAYPSSIGOTLQ-FKBYEOEOSA-N 520.542 1.562 30 10 KDEE COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)n2)c1 1890706580 VJEZKUBSSRIGTL-UHFFFAOYSA-N 523.634 1.186 30 10 KDEE COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2C1 2112807091 GHQGIMVQZBRASK-YFHSWSHKSA-N 678.816 1.972 30 10 KDEE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O 504641576 UOXRPRZMAROFPH-UYCIVYQKSA-N 572.629 1.692 30 10 KDEE biogenic COc1cc2cc(c1Cl)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 936069622 ULDWTSQHEYEWRZ-VXWOUPQRSA-N 783.268 1.494 30 10 KDEE in-vitro CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)CC2)o1 1084406508 YOYVOUXJOLSSNW-UHFFFAOYSA-N 500.545 1.541 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 1085210280 GNZRKCZTDXRJOT-RQMDUIKJSA-N 525.510 1.111 30 10 KDEE CN(CC1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ncccc1C#N 1892240676 REGCPVKRBLABAK-UHFFFAOYSA-N 540.646 1.079 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2069388316 WBPYTXDJUQJLPQ-MVWMNDHCSA-N 916.112 1.834 30 10 KDEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccco2)C1=C(O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2296073483 HUFVPRBJOAWKKR-JOCHJYFZSA-N 531.587 1.054 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)cc2)CC1 253560938 BLPPMOMPHVHITH-YDZHTSKRSA-N 604.631 1.734 30 10 KDEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cn1 253568830 LSBONPIXIGTAIP-OEAKJJBVSA-N 547.667 1.999 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 253682069 GNZRKCZTDXRJOT-SEZGWJALSA-N 525.510 1.111 30 10 KDEE CCOCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)s1 1083946062 GFLBKELDHPRYQR-UHFFFAOYSA-N 512.647 1.725 30 10 KDEE CC(C)(C)OC(=O)CCOCCC(=O)NCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 2084281380 QSTBSFCKUSWTKJ-QGZVFWFLSA-N 543.614 1.912 30 10 KDEE Cc1nc(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267466951 JRJIHNOJUOGUAS-QZTJIDSGSA-N 504.418 1.763 30 10 KDEE CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282335880 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CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1O 2282332827 GXIJTVVPTNXUIZ-BMFZPTHFSA-N 502.464 1.990 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 2267714640 ZBQUWVNHHDXXBT-GOSISDBHSA-N 504.418 1.799 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)[C@@H](S(C)(=O)=O)C1 2282606868 SWABKHSVASDCCX-KBPBESRZSA-N 501.436 1.205 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc(Br)c1O 105358845 QRHXFLGPRFVAOD-DKUDDEQZSA-N 559.377 1.786 30 10 KDEE CC(=O)OC1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](CO[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848436734 LVZYHKOSUVMEKL-WOLPPMKJSA-N 594.654 1.476 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CC1(O)CN(C(=O)OC(C)(C)C)C1 2287325598 XJBZGMNZRDVXQO-UHFFFAOYSA-N 502.464 1.958 30 10 KDEE CN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 103119079 BUODDYKAVROQRX-MCQUKTMOSA-N 505.527 1.342 30 10 KDEE CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]([C@H](O)C[C@]4(C)[C@H]3CC[C@@]4(O)C(=O)CO)[C@]2(C)CC1)[C@@H](O)C(=O)O 1565537241 NGECZSLVPXAILM-LWHQBCTASA-N 564.676 1.173 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284124635 HGRQPILLOURLBO-ZDUSSCGKSA-N 501.436 1.093 30 10 KDEE C[C@]1(CO)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2333295709 WBQVRPYEEYUEBQ-APKNONBYSA-N 838.941 1.218 30 10 KDEE C=CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccc(C)cn3c2=O)SC1=S 34871273 WUUODRCZUWKDQU-BMANGOCTSA-N 513.601 1.258 30 10 KDEE CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 195815035 MCTUNGYTWOYEHI-RAFNKLRWSA-N 926.082 1.939 30 10 KDEE C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 253529754 QNYOCAYOHKMFCQ-DCBPVHFWSA-N 867.039 1.160 30 10 KDEE biogenic O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12 271775102 IPVTTYAHKXZGCQ-UHFFFAOYSA-N 538.537 1.961 30 10 KDEE C[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C(=O)O 504303423 HAZIQSRGUCLJBT-BCXRXVJQSA-N 531.602 1.478 30 10 KDEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1868642594 NIKNMBNJEGBZHQ-WOJBJXKFSA-N 514.691 1.700 30 10 KDEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)(C)C)cc1 2069656812 NRGOXURBVINXIF-SUZFKMQNSA-N 803.932 1.681 30 10 KDEE CC(C)(C)OC(=O)N1CCO[C@@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282489774 FIOCSKGBQPGKCH-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327753956 XCFRISOKBAUZES-GOSISDBHSA-N 507.507 1.536 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068252 VLFRFOOCSWWNIT-SSEXGKCCSA-N 610.689 1.139 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]2COC[C@H]12 2282340018 AGBXXLURHBIZEQ-OAGGEKHMSA-N 500.448 1.960 30 10 KDEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282835290 RXIIVVCMQIZESQ-GOSISDBHSA-N 537.469 1.899 30 10 KDEE O=C(CCSc1n[nH]c(N/N=C/c2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20837654 XSAAGWCNPCKETJ-HZHRSRAPSA-N 516.609 1.788 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n1N 20912000 SSZJGEINEGNLCM-YSURURNPSA-N 510.584 1.837 30 10 KDEE CC(C)OCC/N=C1/NC2=CC(=N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC2)N1 952973247 RTKJUBOTPVLMBQ-NGYIFUPDSA-N 539.681 1.019 30 10 KDEE C=C(CCC1=C(C)[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)O1)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1077999850 FTAAFHHJONDBNZ-HXERZPPISA-N 606.753 1.304 30 10 KDEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCOCC4)n3)CC2)o1 1084270168 ABLLJQOLISIGSR-UHFFFAOYSA-N 606.717 1.709 30 10 KDEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267366590 IMGRRRPTKCCLIF-SFHVURJKSA-N 504.418 1.751 30 10 KDEE Cc1nc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1C 2267474263 RNFWQKWSEWZIAM-UHFFFAOYSA-N 573.522 1.724 30 10 KDEE O=C1C=C(S(=O)(=O)O)c2ccccc2C1=NNc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12 256080968 WFTOCICBYWWPEM-UHFFFAOYSA-N 554.536 1.666 30 10 KDEE C=C1C(=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]3CC=C3CC=CC(=O)[C@@]31C)C(=O)O[C@]24C 257508604 OZDVKLAQLVYYJW-ZDEPVUKTSA-N 510.539 1.459 30 10 KDEE endogenous,in-man CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211359 HVLDACGFXJHOFG-LZSJHINTSA-N 823.031 1.867 30 10 KDEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)CC1 1890681838 WNTPOQLHTOECKO-UHFFFAOYSA-N 516.664 1.539 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](C(=O)O)C1 2282338160 PJBYOFPYPSBAIW-CYBMUJFWSA-N 502.420 1.742 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCN(C)CC2)[nH]1 253566252 ISDGAEVHHGBOAS-PCLIKHOPSA-N 524.655 1.448 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2N)cc(OC)c1OC 1084613123 DUISHGRJRBTTCH-UHFFFAOYSA-N 501.525 1.923 30 10 KDEE CC(C)(C)OC(=O)N1CCN(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282331366 MMUYKSLNFORHPA-UHFFFAOYSA-N 501.480 1.878 30 10 KDEE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282860016 ULYDPQXOWULLPI-UHFFFAOYSA-N 501.436 1.143 30 10 KDEE Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@H]1[C@H]1[C@@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@@]321 256414046 FAZDYVMEXQHRLI-GQUDMBAESA-N 574.494 1.109 30 10 KDEE CC(=NNc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1)c1ccc(Br)cc1 1084636140 KVIBJBONXHVPSE-UHFFFAOYSA-N 504.374 1.839 30 10 KDEE O=C(CSc1n[nH]c(N/N=C/c2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20832117 XZYNRUVVOORIIH-LPYMAVHISA-N 502.582 1.397 30 10 KDEE Cc1ccc(S(=O)(=O)O/N=C(C#N)/C(C#N)=N/OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 103809263 MSHLOHUIKBJYOE-YHARCJFQSA-N 536.460 1.990 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)c1 606629553 BKEHNZNTQHOZDB-MRXNPFEDSA-N 517.546 1.204 30 10 KDEE O=S(=O)(c1ccc(C=NN=Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)N1CCOCC1 886016144 FEOQJTOBSPVASZ-UHFFFAOYSA-N 506.606 1.181 30 10 KDEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581191 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KDEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCNC(C)=O)ncnc21 1875230807 OQIJOTOZVYLYIO-UHFFFAOYSA-N 505.579 1.852 30 10 KDEE CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2042437188 CBGLETFGTARBGG-NWGKQDRRSA-N 524.563 1.515 30 10 KDEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)cc1 20914955 SKBDQMDRXRXEKU-FSJBWODESA-N 518.625 1.951 30 10 KDEE C=C(CO[C@H]1[C@@H](NC(C)=O)[C@@H](OCC#Cc2ccc(O)c(C(=O)O)c2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]12)C(=O)O 1083524781 VLNZNINTOSNCAR-FIMPMOKCSA-N 567.547 1.828 30 10 KDEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1 1084308534 IIBWHOCGSRWDJE-UHFFFAOYSA-N 574.689 1.935 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1 2272032724 CMKGTDMGKZCSGO-UHFFFAOYSA-N 550.466 1.701 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](S(C)(=O)=O)C1 2282015236 LDISPUOJSRNIIA-STQMWFEESA-N 501.436 1.205 30 10 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CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)CC1 1891200233 KKMGSFSUISKLNZ-NDEPHWFRSA-N 573.760 1.837 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)n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c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762339 HTROLSAOADBMDZ-FQEVSTJZSA-N 512.431 1.989 30 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C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 616430946 OQGOHWKEUWBKRH-CIKGRFOGSA-N 740.708 1.333 30 10 KDEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 1083983328 DOMMDVYIBNJEQO-UHFFFAOYSA-N 533.640 1.609 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@H]12 2282340745 JJXGKHRGWYBJAV-BMFZPTHFSA-N 500.448 1.960 30 10 KDEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712318 ZVTYGSYMACTDFW-UHFFFAOYSA-N 509.592 1.668 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCC(=O)O)[C@]3(C)CC(=O)[C@H]12 1565537575 ZXEULDJSILFOED-PJLWYPGSSA-N 517.575 1.522 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862576389 TUIYXQNPPFSWIL-MZNJEOGPSA-N 511.575 1.948 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891675725 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CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 575232524 WBPYTXDJUQJLPQ-MRVOGTHXSA-N 916.112 1.834 30 10 KDEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862743492 YTDQINAAGRFHIL-HXUWFJFHSA-N 512.431 1.989 30 10 KDEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc1 1866874017 XTLUQVYDEHXQSR-YWZLYKJASA-N 517.633 1.993 30 10 KDEE NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869931798 IGBJUBFHCIFBLT-OAQYLSRUSA-N 512.613 1.343 30 10 KDEE Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OB(c4ccccc4)O[C@H]23)cc1 255979892 IWMSPUDWXWZADL-ZDXOVATRSA-N 507.337 1.199 30 10 KDEE CC(=O)O[C@@H]1CC[C@]2(COS(C)(=O)=O)[C@@H]3CC[C@@]4(C)[C@H]5CC[C@]4(OCC(=O)C5=O)[C@H]3CC[C@@]2(O)C1 261493223 GWOQPVNKQIGQQB-IPOCVZARSA-N 512.621 1.939 30 10 KDEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)c1 1083907661 RVJIVDCXPWKYNT-UHFFFAOYSA-N 514.484 1.944 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOCCO)c(CN3CCCC3)cc2=O)nc1C 1870323042 FDLDTQQQBPKFMA-UHFFFAOYSA-N 520.608 1.578 30 10 KDEE CN(CC(=O)N1CCC(Oc2ccc(C#N)cc2)CC1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892412806 BUCZSPBBBLHCDO-UHFFFAOYSA-N 526.615 1.721 30 10 KDEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327753957 XCFRISOKBAUZES-SFHVURJKSA-N 507.507 1.536 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)N2CCN(Cc3nnc(C(C)C)o3)CC2)n1N 104456767 CDWGYOSQSPBZJL-OPEKNORGSA-N 544.690 1.775 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CS)C(=O)O 1565536953 HFFSTHNVLCSKNL-MSEVKLTASA-N 565.685 1.612 30 10 KDEE CC(C)(C)OC(=O)N1CCO[C@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282489776 FIOCSKGBQPGKCH-CQSZACIVSA-N 503.452 1.498 30 10 KDEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282824913 FMQKLLCPBLYDHG-UHFFFAOYSA-N 521.854 1.454 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282836592 LZBQKXWVALBZGY-ZFWWWQNUSA-N 503.452 1.232 30 10 KDEE CC(=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1cccc(C)c1)c1ccc([N+](=O)[O-])cc1 2327754145 IZEBJDNOADIAFK-LJQANCHMSA-N 521.534 1.926 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H]1CO 2333125657 ZVOOGERIHVAODX-PZNVUCJHSA-N 741.916 1.674 30 10 KDEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccc(C)cc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581190 DUIATCQAKMZOAD-BCYLKMCFSA-N 595.605 1.919 30 10 KDEE NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857792007 AKUCYRZHMXXTCA-UHFFFAOYSA-N 876.054 1.987 30 10 KDEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccccc2C(=O)OC)C1 1861608302 LOVLMIADEBNMDM-SIKLNZKXSA-N 507.543 1.781 30 10 KDEE CN(C)c1nc(CNC(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)nc(N2CCOCC2)n1 1891513909 NINJAQZJXSSGEL-UHFFFAOYSA-N 523.623 1.895 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282865865 ZQBPDBZZOLKEMZ-HXUWFJFHSA-N 517.413 1.697 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(S(C)(=O)=O)CC3)C(=O)[C@@]12C 2297591460 NVYNFVQTBAUVBU-DEOSSOPVSA-N 504.561 1.582 30 10 KDEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccccn1 104442527 PVERSGAOFMBAID-WGOQTCKBSA-N 529.652 1.703 30 10 KDEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)s2)o1 104458303 ZNNBOCQEHJKSLA-KPSZGOFPSA-N 519.598 1.710 30 10 KDEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2N)cc(OC)c1OC 1084318649 PWFMCSSHCYAGLC-UHFFFAOYSA-N 550.623 1.232 30 10 KDEE C=CCO[C@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[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 1848433336 LREVFJBIKFYMNU-AKRLKNBWSA-N 652.646 1.511 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(NC(=O)OC(C)(C)C)(C(N)=O)C1 2282826973 VQQKYVBZVWBZSY-UHFFFAOYSA-N 501.436 1.109 30 10 KDEE CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H](CN=Cc2ccc(O)c3ccccc23)[C@@H](CO)O[C@@H](O)CN=Cc2ccc(O)c3ccccc23)O[C@H](CO)[C@@H]1O 2297731018 OLPZZBWHABRAJU-WGRXUNAYSA-N 692.718 1.394 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1 2297743447 JOLXCQMBACATDB-JOCHJYFZSA-N 516.572 1.871 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 2297749053 GTQCHJYVKDXMRU-DWWLUTIESA-N 566.729 1.108 30 10 KDEE CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 20838040 QHVGXJAYYALDCB-SRZZPIQSSA-N 503.614 1.982 30 10 KDEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)cc1 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30 10 KDEE CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076500192 PQOVWWZVVIGRPP-QJISEBKESA-N 720.853 1.324 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC(CCCC[S@](C)=O)=NO)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1083132523 RAKGKLGSLMTYBD-FBNKGCRESA-N 525.598 1.139 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccccn1 1084243291 PVERSGAOFMBAID-UHFFFAOYSA-N 529.652 1.703 30 10 KDEE Nc1ncnc2c1nc(NN=C1C(=O)c3cc(Br)ccc3N1CC=Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 2297470965 BITFPOWDSFCEJB-IUVOSCESSA-N 621.452 1.924 30 10 KDEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNC(=O)[C@@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360585136 WZIDIKUBEIQKPY-CQSZACIVSA-N 502.464 1.910 30 10 KDEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 20919674 AXNQFZXLGDPBNC-LGJNPRDNSA-N 515.596 1.923 30 10 KDEE COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@]12C(=O)N(C)c1ccccc12 101075524 JTRDVDJWOFTNNB-HHHXNRCGSA-N 555.609 1.453 30 10 KDEE CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@@H](C)[C@@H](C)[C@@H](O)[C@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@@H]3O)[C@@H]2C)O[C@H](C)[C@@H]1O 1565535534 RZPAKFUAFGMUPI-WGDCCLQKSA-N 687.868 1.909 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCO)CCCC)nn1[C@@H]1CCS(=O)(=O)C1 1869995192 PUXAVQNYWDVXJL-GOSISDBHSA-N 507.613 1.819 30 10 KDEE N#Cc1c(NC(=O)COc2cn(Cc3ccccn3)c(CN(CCO)CCO)cc2=O)sc2c1CCC2 1870324572 QGFGJOHKISYMIA-UHFFFAOYSA-N 523.615 1.518 30 10 KDEE Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)(C)C)cc1 2069667180 YXXKRQYXORRNQO-UALAUUDGSA-N 715.826 1.648 30 10 KDEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)n3N)CC2)o1 20912016 XRWJCCLZFFMDAA-BHGWPJFGSA-N 530.663 1.350 30 10 KDEE COC(=O)[C@H](Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@H](N)CCCN=C(N)N 196331177 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502.464 1.944 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cc1 2296103282 ZTPJQJYDHCRVEX-OAQYLSRUSA-N 503.577 1.674 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2359279454 JFCOPNBVCLUIGT-GUTXKFCHSA-N 502.826 1.772 30 10 KDEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101068231 ZGKBFYIVIVBIGH-NDEPHWFRSA-N 568.652 1.368 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCCN4CCNCC4)[C@]3(C)C[C@@H](O)[C@H]12 1076217560 AHCUOEYUUXXBRS-PCHGYHHQSA-N 573.731 1.134 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3nccc(N4CCOCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890649285 SYFJOTGUVQIZAK-LOSJGSFVSA-N 535.674 1.927 30 10 KDEE C[C@H](CC(=O)[C@H]1OC1(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@]45C[C@]35CC[C@@]12C 2043717397 BGRYOVBFCLQICL-MSZKKLHVSA-N 664.833 1.853 30 10 KDEE C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCC(N)=O)s2)n[nH]1)c1ccc([N+](=O)[O-])cc1 20838012 AWHRPOQQCCLEML-DNTJNYDQSA-N 508.571 1.709 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](C/N=C/c2c(O)ccc3ccccc23)[C@H](CO)O[C@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 217395997 UQDZTVYOULVNSL-KWLYMXFDSA-N 692.718 1.394 30 10 KDEE CC[C@H](C)[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O)[C@@H](C)CC 1554770552 VJFIZINCRPZLAI-RTTPWNHUSA-N 724.966 1.529 30 10 KDEE Cn1c(=O)cc(N2CCC[C@@H](NC(=O)CCC(=O)N[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4Cc4cc(F)ccc4C#N)C3)C2)n(Cc2cc(F)ccc2C#N)c1=O 1857523316 USGBOYBBKGHGIH-ROJLCIKYSA-N 796.836 1.176 30 10 KDEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN(CC)CCO 1870325293 SLHPENDIRGGHMK-UHFFFAOYSA-N 521.592 1.809 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891644120 VBAVPYPCMYIEOW-RUZDIDTESA-N 547.678 1.396 30 10 KDEE CC(C)(C)OC(=O)N1CC(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)(S(C)(=O)=O)C1 2379890548 WKGKEYUWLPFMPV-UHFFFAOYSA-N 500.448 1.698 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150480985 MXGPQYJTLZLPMH-YTTGMZPUSA-N 636.727 1.695 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)O 504379554 ZXEULDJSILFOED-PFMCXHRQSA-N 517.575 1.522 30 10 KDEE COC1=C(OC)C(=O)C(CCCCCCCCCCO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)=C(C)C1=O 575232192 CDCNKPZTVWMIQX-TYUOVGNZSA-N 514.568 1.379 30 10 KDEE in-vitro N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1870109302 QEFQASAFWGZOEW-QGZVFWFLSA-N 503.475 1.960 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)CC2)CC1 1890480630 OGDIXAKJALWOCD-JOCHJYFZSA-N 512.651 1.705 30 10 KDEE CC(=O)O[C@@H]1C[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C(=O)[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H]1O 8234199 KWKQJZASURFCDP-ZPARAVGQSA-N 618.676 1.137 30 10 KDEE in-vitro COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N=C(N(C)C)N(C)C)cc1)N(C)CC3)OCO2 15415236 VIKQAUGAFOTDQL-HXUWFJFHSA-N 506.567 1.596 30 10 KDEE biogenic CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1083072828 HVLDACGFXJHOFG-ZRYUHPERSA-N 823.031 1.867 30 10 KDEE Nc1ncnc2c1nc(N/N=C1/C(=O)c3cc(Br)ccc3N1C/C=C/c1ccccc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 1613906771 BITFPOWDSFCEJB-UMWQGTJMSA-N 621.452 1.924 30 10 KDEE CN(CC(=O)N1CCC[C@@H](COc2cc(C#N)ccn2)C1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1892314316 MOTMNUWDTJZYHQ-OAQYLSRUSA-N 541.630 1.364 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862166 ABTBXTWXXDTQKC-GJZGRUSLSA-N 502.464 1.944 30 10 KDEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101067924 SPIANPDTAFHBPQ-MUUNZHRXSA-N 568.652 1.368 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504470176 PEOYQIDGVZEQEY-ATHDWCFCSA-N 882.868 1.910 30 10 KDEE biogenic CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CO 2282351989 IRYDICICJPYPFO-CABCVRRESA-N 502.464 1.944 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282854579 UBPVVCJIGNCBMP-HNNXBMFYSA-N 532.350 1.855 30 10 KDEE COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1OCc1ccccc1 12661517 DKTLXRGFGHOKLO-VLWRZRJUSA-N 521.534 1.054 30 10 KDEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc(O)c3)n2N)cc1 1084474196 CQALUIZWMCGDMF-AWEZNQCLSA-N 518.625 1.951 30 10 KDEE CCCN1CCC(/N=C2/NC3=CC(=N[C@H](Cc4ccccc4)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC3)N2)CC1 1615693056 JKOARQFYRSZQPF-MAFNXUKGSA-N 578.762 1.469 30 10 KDEE CC=C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H]2C=CC(C)=O)N3[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2069385264 WJIXKXVKQDQVFT-XZNLCWAXSA-N 510.587 1.320 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282490471 IJJTXZPMIVZNCV-UHFFFAOYSA-N 522.476 1.619 30 10 KDEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282504428 OQJANGDWCXMCTC-YTTGMZPUSA-N 521.492 1.989 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(N/N=C(\C)c3ccc(OC)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 107395560 NIWGEPUGXPYZTF-GBYSFBBLSA-N 522.562 1.727 30 10 KDEE CCc1nnc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)o1 253578842 YVTVXWNNTNEFHZ-LGJNPRDNSA-N 551.637 1.935 30 10 KDEE CCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870544941 RFUMNRNXFUDONX-XMMPIXPASA-N 506.688 1.993 30 10 KDEE Cc1cc(S(=O)(=O)NCC2(CO)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282301118 MYABZTPKFJTAFB-UHFFFAOYSA-N 502.464 1.863 30 10 KDEE CC(C)(C)OC(=O)N1CC(O)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282497910 WPZKGGSHKPMVCZ-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE N=c1ccc2c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O 195960530 YKLGJTAEYLITDR-UHFFFAOYSA-N 631.553 1.679 30 10 KDEE CC(C)(C)OC(=O)CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1cccc(C(=O)ON2C(=O)CCC2=O)c1 504306051 FXHMGGSQTWQTMZ-MUUNZHRXSA-N 738.788 1.194 30 10 KDEE in-vitro COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1OC 1084326246 WIJNMMFJTAKBGZ-UHFFFAOYSA-N 531.595 1.889 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565535995 HBQDVVGLWGQNCP-WNILAFAPSA-N 613.708 1.736 30 10 KDEE C=C(C)CCC(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1076500000 KISJFUMXCJBLJV-YEUYXMLQSA-N 664.833 1.574 30 10 KDEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110730 GHJNADGDDKMPRW-UHFFFAOYSA-N 523.849 1.861 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC(C)C)c(CN(CCO)CCO)cc2=O)nc1C 1870323044 FGVBZKLETBOHEY-UHFFFAOYSA-N 522.624 1.416 30 10 KDEE COC(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874449140 UIDLJWRXENHWSR-WWJLXRQJSA-N 505.597 1.997 30 10 KDEE CC(C)(C)OC(=O)N1CCOC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282835462 VDRKQHPFSKAZDO-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282849688 FQYXGZLMZPPZCR-RBUKOAKNSA-N 520.417 1.082 30 10 KDEE CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O 142861548 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C[C@@H]1O[C@H](O[C@H]2C[C@@H](c3ccc4c(c3O)C(=O)C3=C(C4=O)[C@@]4(O[C@@H]5CC[C@@H](O)[C@H](C)O5)C(=O)C[C@](C)(O)C[C@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1 257415893 FJSYXNOFZQFOAN-IWCMJAJFSA-N 844.904 1.487 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc([N+](=O)[O-])c1O 1084107922 GTDWXHAYMMPLQR-UHFFFAOYSA-N 515.512 1.750 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282667269 PPTBMNSQPREBKB-LSDHHAIUSA-N 500.448 1.810 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@@H](O)C1 2282875736 TXCGNARBRPJEDN-CVEARBPZSA-N 502.464 1.695 30 10 KDEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CS[C@H]12)c1csc(=N)[nH]1 2294827582 KMIPKYQIOVAHOP-SUMWQHHRSA-N 506.591 1.123 30 10 KDEE C=CCO[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)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 503986305 OATHHXITQNGOMX-VIOCIXCPSA-N 652.646 1.511 30 10 KDEE C=CCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870542420 SWSKNRORKUQMPS-HSZRJFAPSA-N 511.579 1.939 30 10 KDEE C=CCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870542421 SWSKNRORKUQMPS-QHCPKHFHSA-N 511.579 1.939 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282667268 PPTBMNSQPREBKB-HUUCEWRRSA-N 500.448 1.810 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282871915 NOEDBADEAHOUFG-JKSUJKDBSA-N 502.464 1.837 30 10 KDEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(O)c([N+](=O)[O-])c3)CC2=O)cc1 2325880627 VOTIUNLZRHUAFB-AWEZNQCLSA-N 511.520 1.881 30 10 KDEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254874609 JQQNUABAYWLNAQ-UYRSBZGGSA-N 625.631 1.797 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC2=CC(=O)c3c(O)c(C)c(C)c(O)c3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504714434 WISNRTZWEVQXKX-UTZZIKNXSA-N 564.496 1.077 30 10 KDEE Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4ccc(OCc5ccc(F)cc5)o4)n3)[nH]c2n(C)c1=O 1084518540 PLXUSSZZGBUSLJ-UHFFFAOYSA-N 511.499 1.987 30 10 KDEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCN(CC)CC1 1870598801 WBIMERTUYKHPJG-UHFFFAOYSA-N 520.634 1.987 30 10 KDEE COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)O[C@@]1(Cc2c(O)c4c(c(O)c2O1)C(=O)C(OC)=CC4=O)C[C@H]3O 101112656 VGXVKHPGBHVPMW-MZHQLVBMSA-N 538.417 1.753 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC2=C(C)C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504617120 MPDYUGJKEZLSFR-QTRACRKZSA-N 518.471 1.439 30 10 KDEE CO[C@H]1[C@H](O)[C@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@@H]3/C=C/C(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@@H](OC)[C@@H]3O)[C@@H](C)/C=C/C(=O)O[C@@H]2C)[C@@H]1OC 575337901 KLGADJPDTCIJLO-NGSLCBLRSA-N 700.819 1.458 30 10 KDEE CCCN1CCC(/N=C2/NC3=CC(=N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC3)N2)CC1 952969433 JKOARQFYRSZQPF-IDNYDCHQSA-N 578.762 1.469 30 10 KDEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cn1 1083900048 IIVHFXXCGCXYJP-UHFFFAOYSA-N 535.656 1.901 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)ccc3O)n2)cc1 1084500316 RMMRZKHXMKQZLB-UHFFFAOYSA-N 505.582 1.994 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)[C@H]1c1ccc(C#N)cc1 1890926015 JRQSAFDAVRFAQG-RTWAWAEBSA-N 505.608 1.372 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 2267369142 SNUJCJVPFFITMK-UHFFFAOYSA-N 504.418 1.799 30 10 KDEE Cn1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 20837513 CEJZOUTXRIMXJK-CIAFOILYSA-N 503.614 1.890 30 10 KDEE CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O 96014545 MGNBGCRQQFMNBM-YJHHLLFWSA-N 919.778 1.581 30 10 KDEE endogenous,in-man CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1 109183469 YDDYJLIFVMDVNQ-LCPUNJGISA-N 505.618 1.752 30 10 KDEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)CC2)o1 253576149 VMALCAZQNRTNOL-UFFVCSGVSA-N 545.542 1.585 30 10 KDEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C 254624298 QMUCALNYABMXIW-SFHVURJKSA-N 507.507 1.536 30 10 KDEE O=[N+]([O-])c1ccc(N2CCOCC2)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 254705238 BSWHHDFEBLKULZ-UHFFFAOYSA-N 520.524 1.807 30 10 KDEE CC(=O)N1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)CC1 1870324566 PXWKJWPKRLSBLC-UHFFFAOYSA-N 513.620 1.334 30 10 KDEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282497272 NSGYOFJITZCJCY-ZWKOTPCHSA-N 537.469 1.946 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068257 GPHQJSRVRXKLKC-WJOKGBTCSA-N 624.716 1.529 30 10 KDEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cn1 104446655 DJINOYKQICMOQP-WSDLNYQXSA-N 532.656 1.134 30 10 KDEE COc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc(OC)cc2)cc1 254398743 BYGMQHPCBGZFMS-KRWDZBQOSA-N 508.535 1.337 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)CC2)o1 1084574358 XRLPFTNMBHJFIK-UHFFFAOYSA-N 536.622 1.679 30 10 KDEE CC(=O)OC[C@@H]1O[C@@H](OC(=O)/C=C(C)/C=C/[C@@]2(O)C(C)=CC(=O)CC2(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848436846 GOUHKXITLFXWDL-ROOGSWDPSA-N 594.610 1.792 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890906194 DRQIJCJFJGMSQW-VWLOTQADSA-N 520.671 1.627 30 10 KDEE CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2042437187 CBGLETFGTARBGG-LGEAERDQSA-N 524.563 1.515 30 10 KDEE COC(=O)C1(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282339971 ZQQSDDKLHXDWAM-UHFFFAOYSA-N 502.420 1.488 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862169 ABTBXTWXXDTQKC-HUUCEWRRSA-N 502.464 1.944 30 10 KDEE CCCCCCC[C@H](N)[C@@H](O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(C)C 86052650 KPCUJSJUCHBAJR-TYOPREAOSA-N 713.873 1.974 30 10 KDEE in-vitro CCc1nnc(CN(CC)C(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)o1 1083913573 HUISOSGVBJFVKP-UHFFFAOYSA-N 519.588 1.550 30 10 KDEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccc2OCC(=O)Nc2nccs2)c(=O)n1-c1ccccc1 1772724890 LYFWMNOMVVKOJR-UHFFFAOYSA-N 573.656 1.735 30 10 KDEE CCO/N=C(/C(=O)N[C@H](C(=O)O)[C@@H]1NC(C(=O)O)=C(Sc2nc(-c3cc[n+](C)cc3)cs2)CS1)c1nsc(NP(=O)(O)O)n1 1848432842 FQDSGIXBDUKZAM-MUQLRRKTSA-O 703.723 1.052 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@H](C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 504648747 JZMXYJVJPWYHLM-HHVBDEEMSA-N 808.915 1.856 30 10 KDEE CN(C)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-] 1084574503 SVDAHIGCSXQOAJ-UHFFFAOYSA-N 519.540 1.901 30 10 KDEE C=CCn1c(C(=O)N2CCN(CCO)CC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873561042 SDAZQUCCVWWIBR-UHFFFAOYSA-N 505.623 1.703 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](C(=O)O)C1 2282504016 ISPYHYUITDFLDZ-CQSZACIVSA-N 502.420 1.742 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@]2(=O)CC[C@@H](NC(=O)OC(C)(C)C)C2)n1 2282840556 HUCUJYZJHXOWPE-FZAOIFNZSA-N 504.440 1.173 30 10 KDEE CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996694 NGLNQVONCIYJSC-UOBPLZBXSA-N 549.744 1.969 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297639177 AIHZHCQTJZXZEQ-XEWXPNNQSA-N 534.650 1.956 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(CCO)CC2)nn1-c1ccc(OC)cc1 1870011874 HNXWHIARDDUFOV-UHFFFAOYSA-N 508.579 1.973 30 10 KDEE CCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc2c(=O)n(C)c(=O)n(C)c21 1891149647 LTUPBOVWGHDAAC-UHFFFAOYSA-N 526.682 1.099 30 10 KDEE NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NC(=O)[C@H](CCCN=C(N)N)Nc1ccc([N+](=O)[O-])cc1 161306725 YYKAYBHOSUTKDL-DTXPUJKBSA-N 719.800 1.929 30 10 KDEE CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H]1O 253609145 BXSULSOCJNTUJS-VFAOGUGFSA-N 541.704 1.576 30 10 KDEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OC)cc1 254303541 NBBIWKOCIXAIAH-UHFFFAOYSA-N 564.667 1.627 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC 575133038 LMUKNGXVZWJANM-VGDFGMCSSA-N 541.711 1.237 30 10 KDEE biogenic C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2C 1864316189 FZYKUZDJCWYGAT-OAQYLSRUSA-N 509.588 1.952 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN(CC)CCO)cc2=O)nc1C 1870323463 SCMNLLACEDYNIK-UHFFFAOYSA-N 508.597 1.434 30 10 KDEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN1CC(O)C1 1870325374 WLQONFVEZWTHSR-UHFFFAOYSA-N 505.549 1.171 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)CC2)CC1 1890874483 CPCPPOZEVCFRBH-QFIPXVFZSA-N 520.671 1.485 30 10 KDEE CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[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 1903858785 VJYKVCURWJGLPG-BSHXYMSFSA-N 556.660 1.166 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 213203987 GNZRKCZTDXRJOT-JBFIKZHZSA-N 525.510 1.111 30 10 KDEE in-vitro CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)O 257466642 KQMZYOXOBSXMII-XOHRMKEBSA-N 893.740 1.025 30 10 KDEE endogenous,in-man C=CCO[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](COCc2ccccc2)O[C@@H](OC)[C@H]1NC(C)=O 575415957 IZTXESWLYZMWTG-YROYGOEBSA-N 695.715 1.119 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211346 BNZRPTCUAOMSSH-BIQJMRKQSA-N 678.861 1.284 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@H](CCC(N)=O)C(=O)O 1565535678 OIKRAKPYDRLIKA-ZODOMOQPSA-N 689.803 1.088 30 10 KDEE Nc1ncnc2c1nc(N/N=C1/C(=O)c3ccccc3N1Cc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 1613907770 IJCXMQFFLLEGKR-HCWNGRAOSA-N 550.963 1.302 30 10 KDEE C=CCn1c(C(=O)NCCOCCO)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873594997 LDVYJXRTNMALRD-UHFFFAOYSA-N 508.579 1.407 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870478478 GZKHIOTYXDAVHL-UHFFFAOYSA-N 519.620 1.481 30 10 KDEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@@H]2O 150666057 FCBFXINPLHGRFE-WOQPHPHSSA-N 638.578 1.976 30 10 KDEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870560159 JWKWLKJHBUBYGI-UHFFFAOYSA-N 522.627 1.887 30 10 KDEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460897 FZXKYBHVBSEJFZ-INIZCTEOSA-N 535.717 1.579 30 10 KDEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068267 PBFNYICZPLIKGO-AFJIDDCJSA-N 581.647 1.986 30 10 KDEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)C[C@@H](O)[C@]3(C)CC[C@]21C 255286917 ZFSRTFFNWLQWAO-UEFFDLHQSA-N 824.958 1.124 30 10 KDEE COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(O)=C4C(=O)CC[C@@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)CC[C@@H]2O 306146301 FCBFXINPLHGRFE-GBAJZNTLSA-N 638.578 1.976 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCOCC4)n3)CC2)o1 1083967868 RNDYSOOIEFBNLJ-UHFFFAOYSA-N 620.744 1.963 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H](CO)C1 2282349147 VFJKTWMRDDSRBV-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC 299806493 UFUYRGNJTFAODM-ZPFFGRTASA-N 902.085 1.179 30 10 KDEE in-vitro CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)[C@@H]1c1ccc(C#N)cc1 1890926016 JRQSAFDAVRFAQG-SFTDATJTSA-N 505.608 1.372 30 10 KDEE CS(=O)(=O)N[C@H](C#CCn1nnc2ccccc21)c1ccc([C@@H](C#CCn2nnc3ccccc32)NS(C)(=O)=O)cc1 106691253 DVWLWRQLJOOCEM-DNQXCXABSA-N 602.702 1.764 30 10 KDEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1 253569702 MRKVFGYMEWECHJ-KEBDBYFISA-N 535.524 1.835 30 10 KDEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)c(OC)c3)nc3c2c(O)nc(=O)n3C)c1 606629853 HTLFKBLOZKQLFO-QGZVFWFLSA-N 508.535 1.998 30 10 KDEE CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)[C@H](O)C(=O)O 1565536649 QBTCPPVLMDFLMU-BXFFJOJHSA-N 589.682 1.909 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)C[C@H]1CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2283964675 PWBIFRQLJUYWOQ-CYBMUJFWSA-N 501.436 1.805 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CC#N)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 256021196 AOQWOBIHCYYHLF-ZSYZGHEHSA-N 519.532 1.735 30 10 KDEE Nc1ncnc2c1nc(N/N=C1/C(=O)c3cc(Br)ccc3N1Cc1ccccc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 1613908601 WCLWEFAYCXJCOR-XVOYBTKLSA-N 595.414 1.411 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCc3noc([C@H]4CCC(=O)N4)n3)C(=O)C[C@H]1C)C2=O 1615248471 CWKJIUTZXGQCKC-LXTOTNILSA-N 530.921 1.857 30 10 KDEE C=CCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861748212 RJBLCECOWDMXGH-OAQYLSRUSA-N 507.996 1.710 30 10 KDEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=NCCCN(CCO)CCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297475134 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BXARCUHDNQOUJG-FDKCROSISA-N 622.752 1.111 30 10 KDEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 59914570 GYIVXFAWODBPBY-YSURURNPSA-N 514.641 1.786 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc1 104456625 PSUADEWOAACVFO-FOKLQQMPSA-N 534.672 1.861 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)CC2)CC1 1890852293 IMSQVQALWXTVKW-QHCPKHFHSA-N 506.644 1.237 30 10 KDEE CC(=O)N[C@H](CSC[C@]1(O)C(=O)C2=C(O)[C@@]3(C)[C@H](C=C[C@H]4[C@@H](O)[C@@H](C)CC[C@H]43)[C@](C)(O)C2=C[C@@H]1C)C(=O)O 2112807154 KQRKODXHCDRGSI-WYXDXCNASA-N 549.686 1.977 30 10 KDEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329035058 JBUMHLOQTLZDLZ-CQSZACIVSA-N 504.525 1.829 30 10 KDEE NCCSCc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1 3950214 LTUWUNMGTLOPNC-RLQAYIIJSA-N 602.145 1.632 30 10 KDEE CCOC(=O)C(CCC(=O)O)=NNc1cc(NN=C(CCC(=O)O)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-] 254558130 GHRXPMDSPDZGMC-UHFFFAOYSA-N 540.442 1.895 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 254821569 VRSNMUYYUMLWKH-KRWDZBQOSA-N 523.506 1.236 30 10 KDEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874435348 AREUHFGHVDSTNG-CVKSISIWSA-N 534.639 1.561 30 10 KDEE COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(C)=O)C(=O)C[C@]1(C)[C@@H]4[C@@H](OC(C)=O)[C@@H]2OC(C)=O 2060314867 GHLQMCNLHRHSCF-POGZXDQWSA-N 646.642 1.664 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282828608 RJIPPZZYCWGLDD-CVEARBPZSA-N 502.826 1.898 30 10 KDEE Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](O[C@H]5CC[C@H](O[C@H]6C[C@@H](O)[C@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)c2C1=O 254051243 PUFYJURQQMRQDS-RPLDIEPASA-N 973.031 1.945 30 10 KDEE in-vitro Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21 2243434971 ILWPYUORLSLURO-UHFFFAOYSA-N 553.450 1.931 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2282849686 FQYXGZLMZPPZCR-MOPGFXCFSA-N 520.417 1.082 30 10 KDEE N=C(N)Nc1nc(CS(=O)(=O)CCN/C=N/S(=O)(=O)c2ccc(Br)cc2)cs1 31430772 JFIWRQSYBXTJRY-UHFFFAOYSA-N 509.433 1.133 30 10 KDEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc(N)cc1 1084285314 SBWLADOKXNYVPR-UHFFFAOYSA-N 530.636 1.975 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCC)cn1CCc1ccc(S(N)(=O)=O)cc1 1870682618 ZHXKYPBUZLAHAM-UHFFFAOYSA-N 502.637 1.817 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282853960 LOEQQQNTJJIKFK-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(O)cc1 2297746199 MWMRASLGMFZRAE-QFIPXVFZSA-N 516.572 1.871 30 10 KDEE COc1cc([N+](=O)[O-])cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 2322660008 TUAXJZMMONBODT-JTQLQIEISA-N 502.303 1.434 30 10 KDEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327753910 CMCPPIUFBBQVMN-SFHVURJKSA-N 507.507 1.536 30 10 KDEE C[C@]1(CO)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2333295710 WBQVRPYEEYUEBQ-ICWMZKRISA-N 838.941 1.218 30 10 KDEE C#C[C@]1(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 1848438626 ZEIPQROXKPESNS-HPDPRESWSA-N 500.588 1.965 30 10 KDEE C[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C 1857790209 DKBATNLWMJZUHQ-OYWIYPCISA-N 520.663 1.891 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2069388321 WBPYTXDJUQJLPQ-SMSKGEPKSA-N 916.112 1.834 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CO 2282343150 CMLBLBYJXDLJEL-ZBFHGGJFSA-N 502.464 1.944 30 10 KDEE CCN1CCN(c2c(C=C3SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314462433 RYLMYYUUGTURDU-INIZCTEOSA-N 535.717 1.579 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N=[S@@]1(=O)CC[C@H](NC(=O)OC(C)(C)C)C1 2282849038 VSTQNRAEPFXDHX-PXTGODKCSA-N 504.440 1.173 30 10 KDEE N#Cc1cccnc1OCC1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1892257954 ATVGKAVHUHKWIV-UHFFFAOYSA-N 527.603 1.022 30 10 KDEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)OCC(=O)N2C(C)C)cc1 1890468193 OMRIRUNWYBPPGN-WUFINQPMSA-N 526.678 1.631 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)s1 2283954432 FGJVMBLDZKRIIC-HNNXBMFYSA-N 502.464 1.992 30 10 KDEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460899 FZXKYBHVBSEJFZ-MRXNPFEDSA-N 535.717 1.579 30 10 KDEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c1 104435797 LWJYNDTZBQXOEN-YDZHTSKRSA-N 547.619 1.717 30 10 KDEE CN(C)c1cccc2c(S(=O)(=O)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O[C@H]3n3c(N=[N+]=[N-])nc4c(N)ncnc43)cccc12 195752354 XFKGXLVNEAKEQS-HAXDFEGKSA-N 781.487 1.945 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@H]1O 575229047 SZYSLWCAWVWFLT-WCDLVBCYSA-N 608.766 1.417 30 10 KDEE CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/Cc1ccccn1)N2 952977226 SSROWXWEYFIESG-BFMBIBTESA-N 544.660 1.190 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccn2)n1N 1084285207 ATTJPFCTUSMLEW-UHFFFAOYSA-N 533.622 1.894 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2C 1864316188 FZYKUZDJCWYGAT-NRFANRHFSA-N 509.588 1.952 30 10 KDEE C=C[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@@H]21 2053487626 DBOVHQOUSDWAPQ-USJCRCMSSA-N 586.546 1.057 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n[nH]1 1084098396 JBGQYBBDFCLWLJ-UHFFFAOYSA-N 609.761 1.342 30 10 KDEE O=C(CSc1n[nH]c(N/N=C/c2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20837652 GCTTVTACQIHEIE-LPYMAVHISA-N 502.582 1.397 30 10 KDEE CC/C=C/[C@H](OC(C)=O)[C@H](OC(C)=O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2OC(C)=O 1615811084 AFWXQNFPAMXIOP-FFMJHMAPSA-N 557.552 1.715 30 10 KDEE CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/C1CCC1)N2 1616118307 PTTMGXAEYPCGNW-LXBDKUERSA-N 507.639 1.147 30 10 KDEE C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](OC(C)=O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12 4098187 KECRQSRAHLUNQU-ILTWLPKVSA-N 516.543 1.721 30 10 KDEE biogenic,in-vitro N#CCCN(CCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)/C=C\c1ccc(S(=O)(=O)N2CCOCC2)cc1 96022297 LQTUHVVVZSOCPS-MFUUIURDSA-N 724.862 1.940 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OC 118934650 YMAOVCHJQQZOOI-FEKPUDEASA-N 549.661 1.848 30 10 KDEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267468792 MYBRXPBLIJNQFZ-SFHVURJKSA-N 504.418 1.751 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 2296169305 CHQBSLFHJFMPGK-NRFANRHFSA-N 504.536 1.915 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1N 20912142 NEJIWEFZANFUDI-FOKLQQMPSA-N 520.645 1.600 30 10 KDEE CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccccc2C#N)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O 952857375 SPJXLQWIHNCUSV-FYXMTGPRSA-N 648.805 1.795 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)/C(=N/Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1614069579 AEWMGXPPDBRKJB-GCQBYSIESA-N 612.548 1.841 30 10 KDEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1 2243383821 DRCGEZLMVCNQTP-UHFFFAOYSA-N 509.413 1.857 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1O 2282332830 GXIJTVVPTNXUIZ-NUEKZKHPSA-N 502.464 1.990 30 10 KDEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1 2297739807 YDDYJLIFVMDVNQ-HXUWFJFHSA-N 505.618 1.752 30 10 KDEE COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N=C(N(C)C)N(C)C)cc1)N(C)CC3)OCO2 15415239 VIKQAUGAFOTDQL-FQEVSTJZSA-N 506.567 1.596 30 10 KDEE biogenic C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204866733 UOWWLSDXOURUNI-DOTOQJQBSA-N 524.449 1.454 30 10 KDEE O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCOCCOCCOCCOCCO 888087066 BJINQXODBLJKMI-UHFFFAOYSA-N 524.614 1.888 30 10 KDEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862610112 BYLHBNFVHNTILN-JOCHJYFZSA-N 511.487 1.982 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc3c(c2)OCO3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865721495 UBTLQPABMUHUAN-HXUWFJFHSA-N 518.526 1.389 30 10 KDEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232150 BEQCPRDBJZUXKD-UHFFFAOYSA-N 501.569 1.639 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282353775 JMEJHUMFLSORHK-IBADJEFMSA-N 501.436 1.835 30 10 KDEE C=C(C)[C@H](NC(=O)[C@@H](C)N)C(=O)[C@H](c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@@H]1CCCN1 141357894 QMLRGCQMEXZWGZ-PLDXUHMYSA-N 547.656 1.361 30 10 KDEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150419971 MSWKLYZWSJAYTC-JGCGQSQUSA-N 638.743 1.919 30 10 KDEE CC(=O)[C@]12CC/C=C\C(=O)O[C@@H]3C[C@H]4O[C@@H]5C=C(C)CC[C@]5(COC(=O)[C@H]5O[C@@]5(CCO1)[C@@H]2O)[C@]3(C)[C@]41CO1 253396403 DRZCTJUHSSLCEB-ZYQYMDSDSA-N 544.597 1.711 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(N)=O)C(=O)O 1565537149 BTDCLMSOBQHKFV-NEOZKWBYSA-N 574.671 1.977 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890648562 DZUKPERLCDSKFZ-UIOOFZCWSA-N 535.674 1.927 30 10 KDEE CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360550669 FKARHUNPWVCYOS-INIZCTEOSA-N 502.464 1.944 30 10 KDEE O=C1C=C/C(=C(/c2ccc(O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c(Cl)c2)c2ccccc2S(=O)(=O)O)C=C1Cl 1857777755 YOUWVNCQJOMMEU-TVNUUASMSA-N 585.414 1.829 30 10 KDEE CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@]2(C)[C@H]3[C@H](C)C=C4OC(=O)[C@@](C)(O)[C@]4(C)[C@@H]3[C@@H](OC(C)=O)[C@@H]2[C@@H]2[C@@H](O)C(=O)[C@@H]3C[C@@H]4O[C@@H]4[C@@H](OC(C)=O)[C@]3(C)[C@H]12 2080139416 PTTJLTMUKRRHAT-CIPIEXLNSA-N 702.750 1.413 30 10 KDEE O=C1O/C(=C(/C(=O)O)c2ccc(O)cc2)C(O)=C1C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@]31C1=C(O)/C(=C(\C(=O)O)c2ccc(O)cc2)OC1=O 95627991 SVYYSNVOFSSGHF-VYMFFPAYSA-N 726.555 1.114 30 10 KDEE in-vitro CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068266 PBFNYICZPLIKGO-WRONEBCDSA-N 581.647 1.986 30 10 KDEE CC(C)[C@H](N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1 256004820 UONSUVRMDLGHNI-VSKRKVRLSA-N 546.673 1.510 30 10 KDEE C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C 1857791840 ZKDWMZJRGSVZCY-UHFFFAOYSA-N 551.674 1.294 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H](C(=O)OCC)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865735705 BCPRIASMIYIDKB-APWZRJJASA-N 524.574 1.145 30 10 KDEE CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)C(=O)Nc1ccc(C#N)cc1 1866593362 ANXONZKWAKPAQW-JOCHJYFZSA-N 515.661 1.985 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110887 MUXMLAKVUCVCOT-UHFFFAOYSA-N 534.401 1.116 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1O 2282348789 PKQNRBCIGWSIJB-KFWWJZLASA-N 502.464 1.990 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075826 OWUYIHPCJZMSPT-NDEPHWFRSA-N 567.620 1.619 30 10 KDEE C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@H]1C[C@H](O[C@@H]2CC[C@H](O)[C@@H](C)O2)[C@@]3(O)[C@H](C)O1 257436182 HLNZYALGGXMQQC-RHEJGHTNSA-N 558.536 1.198 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOCCO)c(CN(CC)CC)cc2=O)nc1C 1870323614 ZMOXGBLVYIBBQZ-UHFFFAOYSA-N 522.624 1.824 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1 2282309382 DUYQHFYCFYRJNO-UHFFFAOYSA-N 502.420 1.708 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@](CO)(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282840483 NLEIXSCTWQKBAX-HXUWFJFHSA-N 503.452 1.234 30 10 KDEE Nc1nc2c(nc(N/N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 105432799 UGNCIGZNWHSZBI-VPXKKRTOSA-N 535.439 1.038 30 10 KDEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cn1 253578130 XXYWCSONIIGWMW-WSDLNYQXSA-N 533.640 1.609 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1O 888084971 YCFZVNZFWVBPOT-QLDUMBJQSA-N 902.085 1.179 30 10 KDEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282497271 NSGYOFJITZCJCY-ROUUACIJSA-N 537.469 1.946 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@@]2(=O)CC[C@H](NC(=O)OC(C)(C)C)C2)n1 2282840559 HUCUJYZJHXOWPE-PXTGODKCSA-N 504.440 1.173 30 10 KDEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)C1=C(O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2297740501 ZDIQZBKXCUTQEL-QFIPXVFZSA-N 547.655 1.523 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OCC=C)[C@H]1OC(C)=O 616430901 BTWCWPYILQZEJE-RTIXKWBLSA-N 738.736 1.973 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 1084584545 VJYCESBRHOTRKA-UHFFFAOYSA-N 558.646 1.740 30 10 KDEE COC(=O)[C@H]1O[C@H](O/C(=N\c2ccc(OC)cc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848437627 REVXPVUNZDHHOM-VWCVWJRBSA-N 535.424 1.997 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(F)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865713476 AGTVPVVRWIVRDG-FQEVSTJZSA-N 506.534 1.841 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1891644121 VBAVPYPCMYIEOW-VWLOTQADSA-N 547.678 1.396 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282511620 CMNXHGCOBCBKSQ-HZPDHXFCSA-N 500.448 1.810 30 10 KDEE 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COc1ccc(CN2[C@H]3C[C@H]2CN(c2cnc(-c4cc(OC[C@@H]5CNCCO5)cn5ncc(C#N)c45)cn2)C3)cn1 2060412766 GTQISTQEBXXLPC-FIXSFTCYSA-N 553.627 1.897 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H](CO)C1 2282855039 YWCRWBOENMOUTN-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)ccc1O 106874043 HVRHQUQMUKBTPQ-FLKNIFQJSA-N 508.535 1.342 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 110341516 GNZRKCZTDXRJOT-YRUCEAHESA-N 525.510 1.111 30 10 KDEE C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)[C@]35O[C@]3(C4=O)[C@@H]3OC(=O)C[C@@H]3O[C@H]5C)cc(O)c1C2=O 150347729 CHWSBZJOQBRSAL-QNUWRULSSA-N 614.515 1.533 30 10 KDEE CCCCC[C@H](CC(=O)NO)C(=O)N1NCCC[C@@H]1C(=O)N[C@H](c1cc[n+]2n1CCC[C@@H]2C(=O)O)[C@H](C)CC 256011769 XRVWEWLMRRABGU-JQILPUHPSA-O 549.693 1.986 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(S(C)(=O)=O)CC3)C(=O)[C@]12C 1075997667 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Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696233 ILHDUXLVOIZWET-NHCUHLMSSA-N 520.995 1.141 30 10 KDEE Brc1cccc([B-]23OC4C5O[B-]6(c7cccc(Br)c7)O[C@H]4C(O2)[C@H](O6)[C@@H]5O3)c1 2059889147 JAXUZHNMUOZRDT-KIMRRKBVSA-N 507.736 1.583 30 10 KDEE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334206 YMHNBJBTPLTVKK-UHFFFAOYSA-N 501.436 1.143 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@@H]1C)C2=O 2297633230 UFCSWSIEXCTGEA-KWBVWKIGSA-N 646.118 1.933 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@@]1(C)O 575231238 BNZRPTCUAOMSSH-DZNYGUKKSA-N 678.861 1.284 30 10 KDEE in-vitro C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1861501098 SEMCXCWQQFUZKX-FQEVSTJZSA-N 513.547 1.397 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 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Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2334266855 CJJYTLATWNTKHK-ABSDTBQOSA-N 502.402 1.407 30 10 KDEE NCCCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 255979622 ITHDAFCBITUNSR-VLHUVBRBSA-N 906.083 1.538 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCN(C)CC3)cc2=O)nc1C 1870323612 ZMIAMAHGBAOPFK-UHFFFAOYSA-N 501.609 1.907 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@@](O)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282846789 OPVCDBHIMLHPLM-HXUWFJFHSA-N 503.452 1.234 30 10 KDEE O=c1nc(O)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254393459 KUGJPYIIQHQEJQ-FZGKIIIMSA-N 562.235 1.756 30 10 KDEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865724831 YRHWQXOJHKVVEJ-QGZVFWFLSA-N 501.540 1.869 30 10 KDEE CC(=O)O[C@@H]1C[C@](C)(C(=O)O)C[C@@H]2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)[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@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]54C)[C@@]3(C)CC[C@]12C 2069575249 ZQBQUTGHXIWHAW-FTMZVREESA-N 983.111 1.186 30 10 KDEE CC(C)(C)OC(=O)CCOCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O 2084281379 QSTBSFCKUSWTKJ-KRWDZBQOSA-N 543.614 1.912 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]2COC[C@@H]12 2282340019 AGBXXLURHBIZEQ-XHSDSOJGSA-N 500.448 1.960 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204866209 IIVWWEQELFTTEL-INIZCTEOSA-N 538.476 1.701 30 10 KDEE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@H](O)[C@H](O)CO)[C@H]1OC(C)=O 1614976696 RLHRLBNJCYNCSY-YWUQNDAZSA-N 550.642 1.130 30 10 KDEE CC(C)N1C(=O)CS[C@@H](C(=O)NCc2nc(N(C)C)nc(N3CCOCC3)n2)[C@@H]1c1ccc(C#N)cc1 1890311684 AVZANONWXRWVAW-FCHUYYIVSA-N 524.651 1.356 30 10 KDEE O=C(CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)ON1C(=O)CCC1=O 2079467639 LTXDZCUWVWVRMS-UHFFFAOYSA-N 995.045 1.669 30 10 KDEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NC[C@@H](C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O 2333265042 XDEWKDCHVSWNBX-UEQJIGKFSA-N 653.783 1.538 30 10 KDEE Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2C[C@H](O)COc2ccccc2)n(C)c1=O 106036828 CNPXQQGABNTWRG-HDDDNDSPSA-N 543.378 1.788 30 10 KDEE CSCC[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(C#N)cc3)CN2C(=O)[C@H](C(C)C)NC1=O 952862683 CWPGCBFXNZREHE-YFVDCHTDSA-N 689.839 1.402 30 10 KDEE COc1ccc(C(C)=NNc2nc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n[nH]2)cc1OC 1084617484 KQPDCWBSFKVOGA-UHFFFAOYSA-N 518.644 1.419 30 10 KDEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231399 LPMMUMHOPUQHBC-UHFFFAOYSA-N 547.645 1.672 30 10 KDEE COc1nc(CNC(=O)[C@@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)nc(N2CCOCC2)n1 1890341511 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO 2069388244 ASYTUEHNRQJLRY-LVTRMKNOSA-N 599.762 1.196 30 10 KDEE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282866724 NZILGOSZJLBLQP-UHFFFAOYSA-N 501.436 1.143 30 10 KDEE CCCCCCCCCCCCCC=C[C@H](O)[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)NC(C)=O 2333245429 HJFSOLRPKRHPEE-URGBZLTBSA-N 503.677 1.926 30 10 KDEE C=C1C(=O)O[C@H]2C[C@@]1(C)[C@@H]1C(=O)[C@@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@@H]1[C@@H]3CC=C2CC=CC(=O)[C@]21C 257508603 OZDVKLAQLVYYJW-XUOCCCEJSA-N 510.539 1.459 30 10 KDEE endogenous,in-man CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)cc1 526694673 QFQCSVMYYJBPQC-UHFFFAOYSA-N 529.600 1.196 30 10 KDEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 1084153747 WMJVPBJWPMRGGI-UHFFFAOYSA-N 561.577 1.672 30 10 KDEE C[C@@H]1CC[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)(C=O)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O 2069563002 YZANFWDKMDESHV-CGSFWWRVSA-N 664.833 1.613 30 10 KDEE C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C 5004101 ZNEZZONMADKYTB-VRCUBXEUSA-N 503.633 1.376 30 10 KDEE in-vitro CC(C)(C)OC(=O)N1CC(CO)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282830486 UYTRDYWVENIWJF-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)s[nH]1 2282843376 MITRDFJIXQMBMX-UHFFFAOYSA-N 517.464 1.682 30 10 KDEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)c(OC)c1 21326898 FXKMIDVHQSMQIK-LSFURLLWSA-N 518.512 1.808 30 10 KDEE COc1ccc(S(=O)(=O)N2CCOCC2)cc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 23428803 XZMISFSIGLLXGF-UHFFFAOYSA-N 506.606 1.099 30 10 KDEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869880 ITQNGJNKUIKJDZ-WMZOPIPTSA-N 538.476 1.844 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)cc([N+](=O)[O-])c1O 1084643419 MYTCTWJKZDKMRW-UHFFFAOYSA-N 503.457 1.699 30 10 KDEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1866869131 YYAXUNHLHZDVQD-RTWAWAEBSA-N 569.669 1.731 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOC)cn1Cc1ccc(S(N)(=O)=O)cc1 1870476964 OAOASPINADJLET-UHFFFAOYSA-N 505.593 1.286 30 10 KDEE CN(CC[S@](C)(=O)=NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)C(=O)OC(C)(C)C 2282850091 KWRUVSMOLPTKRU-YTTGMZPUSA-N 506.456 1.373 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](O)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282874822 GWKNCDORKPVTSM-CVEARBPZSA-N 502.464 1.837 30 10 KDEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n2N)cc(OC)c1OC 1084484029 WIIZHBDRNHLSKK-UHFFFAOYSA-N 619.730 1.131 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN3C(=O)CSC3=O)c(C)cc2=O)nc1C 1870087654 CASHLPKHNKATMC-UHFFFAOYSA-N 506.562 1.977 30 10 KDEE Cn1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cn1 20837527 RGAXLOAKRZISBE-CIAFOILYSA-N 519.613 1.126 30 10 KDEE COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)[C@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@H]4[C@]13C 110422302 SZIDPCXTWHHMAY-UNLCYJGUSA-N 516.543 1.063 30 10 KDEE biogenic C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868679 ZJFCDONTTQOKKY-SJORKVTESA-N 538.476 1.701 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2049377878 WBPYTXDJUQJLPQ-ZGFIAOJASA-N 916.112 1.834 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](O)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493452 TZRCPIZRHUCXFJ-KGLIPLIRSA-N 503.452 1.232 30 10 KDEE CCOc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 2330743803 VRTIWMFLXJNZIA-UHFFFAOYSA-N 505.601 1.020 30 10 KDEE Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312 256414054 FAZDYVMEXQHRLI-RBROPFFNSA-N 574.494 1.109 30 10 KDEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccccc3C)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615582276 JJCHCJFAUGZFAP-OUICJXMWSA-N 625.631 1.797 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)C3CN(c4nc5ccc(S(C)(=O)=O)cc5s4)C3)CC2)CC1 1890724116 DJLMIWNLJUDAPI-UHFFFAOYSA-N 545.731 1.394 30 10 KDEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(F)c3)CC2)CC1 1890852288 IJTRKBNVOXOGRW-DEOSSOPVSA-N 506.644 1.237 30 10 KDEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282843466 NVXAEFMZRJMECK-UKRRQHHQSA-N 503.452 1.496 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(C)C(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 504529018 GNJHNWWHVDYSPY-JCWIJIMQSA-N 550.538 1.862 30 10 KDEE biogenic CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/Cc1cccnc1)N2 952856022 CFFGFGIAQORMQV-BFMBIBTESA-N 544.660 1.190 30 10 KDEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581201 LGJOIVKBEGHIQA-HODMQYSOSA-N 581.578 1.610 30 10 KDEE C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@@H]2[C@]3(C)CC[C@H](C(C)(C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3CC[C@@]12C 2069666934 LRHHFHPQWVDGIQ-FJHGNSADSA-N 858.076 1.336 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](NS(=O)(=O)c3ccc(B4OC(C)(C)C(C)(C)O4)s3)CO[C@H]2C1 2282352047 JLVWFPZBHVMJNR-KKUMJFAQSA-N 500.448 1.960 30 10 KDEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](O)C1 2282506285 QCYGCACUPJSZSX-DZGCQCFKSA-N 503.452 1.232 30 10 KDEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)c(OC)c1OC 2297471821 RVWFRCOBAPTBDG-HNNXBMFYSA-N 501.444 1.752 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCCc3nc(C)no3)C(=O)[C@@]12C 2297591257 SBGLENZHMVQDAP-SANMLTNESA-N 524.530 1.599 30 10 KDEE COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(C)n3)[C@@H]2SC1 104819521 JTUAILXACOJTIH-VMQPEWBDSA-N 556.619 1.553 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 253529950 ACCYCJOHUMRMMV-SSXAZXOZSA-N 820.926 1.696 30 10 KDEE endogenous,in-man CC(C)=C[C@H]1C[C@@](C)(O)[C@@H]2[C@@H](C[C@]3(C)[C@@H]4CC=C5[C@@H](C=C(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)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 257557082 UQKQSTXKJGBRSV-COQROJFESA-N 790.944 1.596 30 10 KDEE C[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C)C(=O)O 504669305 WOUOTTYQWSFPBE-RIQIAAKNSA-N 531.602 1.910 30 10 KDEE Cc1cc(O)c2c(c1)C(=O)[C@]13C(=C2O)C(=O)[C@H]2[C@H](O)[C@H]1[C@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@]312 941263856 QFDPVUTXKUGISP-KJICCAIYSA-N 542.496 1.698 30 10 KDEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)NCC(=O)O 1565535607 ZQZZQUBVLJFYEM-KFVHVBQOSA-N 618.724 1.454 30 10 KDEE C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@H]2C1 1616063810 WYWQVFOMMUGFJV-RRPUWOKSSA-N 516.620 1.274 30 10 KDEE C#C[C@]1(O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 1848438628 ZEIPQROXKPESNS-VDZJAUOMSA-N 500.588 1.965 30 10 KDEE CC(=O)O[C@@H]1C(=O)[C@H]2[C@@](C)([C@H](O)C[C@H]3[C@]4(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]23CO[C@H]4O)[C@]23O[C@H]2C[C@@H](c2ccoc2)[C@@]13C 1903860522 NAHTXVIXCMUDLF-HIQFGLBXSA-N 574.623 1.466 30 10 KDEE C=C1CC[C@H]2[C@](C)(CO[C@H]3O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 2041641770 TZPGGHIYBMWPBI-KDIQVCMOSA-N 566.644 1.871 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCc1cnc(NC(=O)OC(C)(C)C)s1 2282308860 XAEOXRCSZYHBCK-UHFFFAOYSA-N 500.412 1.396 30 10 KDEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)Nc1nc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 2360531059 IYBUZTHFOPQSNZ-ZDUSSCGKSA-N 503.814 1.911 30 10 KDEE CC1=C/C(=C(/c2cccc(N(CC(=O)O)CC(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(N(CC(=O)O)CC(=O)O)C1=O 100114723 ABGGRHFTENUVAR-OVVQPSECSA-N 614.585 1.595 30 10 KDEE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O 257397535 CNKJPHSEFDPYDB-GFYFKVHISA-N 921.794 1.805 30 10 KDEE COc1cc(C=Nn2cnnc2SCC(=O)NCc2ccco2)ccc1OCCN1CCOCC1 2321270990 CATLDKCNXAOQFS-UHFFFAOYSA-N 500.581 1.881 30 10 KDEE CCCCCCCCCC[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)OC)[C@H](C)O)C(C)C 248137530 AKMKWHBDPUOPSK-FDUPHUDESA-N 573.772 1.807 30 10 KDEE biogenic CC(C)=C[C@H]1C[C@@](C)(O)[C@@H]2[C@@H](C[C@]3(C)[C@@H]4CC=C5[C@@H](C=C(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)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1 257557084 UQKQSTXKJGBRSV-LLXDLPNESA-N 790.944 1.596 30 10 KDEE O=C(CSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084512371 XZYNRUVVOORIIH-UHFFFAOYSA-N 502.582 1.397 30 10 KDEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n2N)cc1 1084056326 JVQGDYDXCGWUTA-UHFFFAOYSA-N 542.626 1.167 30 10 KDEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282504427 OQJANGDWCXMCTC-JGCGQSQUSA-N 521.492 1.989 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N=[S@]2(=O)CC[C@H](NC(=O)OC(C)(C)C)C2)n1 2282840557 HUCUJYZJHXOWPE-PVDMYPHGSA-N 504.440 1.173 30 10 KDEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C)C(=O)OC(C)(C)C 2282858979 GJBJCZGIURLPTJ-JGCGQSQUSA-N 506.456 1.373 30 10 KDEE COc1ccc(OC[C@@H](O)Cn2c(NN=C(C)c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2318581803 WKEWBTKTJITWBL-SFHVURJKSA-N 537.533 1.627 30 10 KDEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC(=O)O)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 254347229 GPZXHHVMTRUILW-QHCPKHFHSA-N 545.573 1.774 30 10 KDEE C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc([N+](=O)[O-])cc1 33919218 STWQNZVKSUTKEC-GTPWMTBTSA-N 507.507 1.618 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2nc3ccccc3[nH]2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865723844 FJBUXCDRPULDIF-FQEVSTJZSA-N 514.542 1.536 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)N2CCN(c3ccccn3)CC2)nc1C 1872678748 JYFARIYBTOZWTO-UHFFFAOYSA-N 513.536 1.552 30 10 KDEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 1874336807 DJSYVIANRWNHEA-DYFGUKFHSA-N 511.402 1.939 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 253529949 ACCYCJOHUMRMMV-PGXDLUCBSA-N 820.926 1.696 30 10 KDEE endogenous,in-man Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1 253566530 JBGQYBBDFCLWLJ-STBIYBPSSA-N 609.761 1.342 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](N(C)C)[C@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO 575366280 ASYTUEHNRQJLRY-MMTBLGPHSA-N 599.762 1.196 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[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 616585343 LREVFJBIKFYMNU-PVHGBCDWSA-N 652.646 1.511 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282833790 KFGMBTQMDXETJK-CQSZACIVSA-N 533.338 1.250 30 10 KDEE CC(C)(C)OC(=O)NCC1(O)CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282837434 UUXWJZNCTXRWOB-UHFFFAOYSA-N 502.826 1.899 30 10 KDEE Cc1cc(C)nc(/N=C(\NC(=S)NC[C@@H]2CCCO2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047911 BPSRYSACFJYQOA-UGKGYDQZSA-N 539.662 1.708 30 10 KDEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cn1 104460892 FZSRDIHLVUYZGU-ZMOGYAJESA-N 562.682 1.357 30 10 KDEE CC1=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4[C@@H](O)C=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1 953121653 FYXDMSFPWCORTF-ZELGXPQVSA-N 616.748 1.966 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@H]4CC=C5C[C@H](O)C[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1078000032 URTQATADKAKTAX-DEVKXFBKSA-N 706.870 1.920 30 10 KDEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762914 VFMDMFRWKCEGPG-HXUWFJFHSA-N 512.431 1.989 30 10 KDEE CSCC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869929469 HUHPGUAQMDTOML-IBGZPJMESA-N 516.645 1.920 30 10 KDEE Cc1nc(I)c(NS(=O)(=O)N2CC(C#N)C2)c(I)n1 2121872762 RRWWYNVYGXUCDT-UHFFFAOYSA-N 505.079 1.106 30 10 KDEE CC(C)(C)OC(=O)N[C@@]1(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCOC1 2282842165 UKFGNLXJAOTSNN-HXUWFJFHSA-N 503.452 1.546 30 10 KDEE CCCn1c(N2CCOCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463001 XKBLPYMKRUIKMA-OAHLLOKOSA-N 522.674 1.663 30 10 KDEE CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC1 209542537 KFDGYYKEYONTAZ-LEWJYISDSA-N 532.642 1.189 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN3C[C@@H](C)O[C@H](C)C3)cc2=O)nc1C 1870323495 UBOGYDNNVVRSTK-HZPDHXFCSA-N 520.608 1.575 30 10 KDEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867652587 YHPONWSIKBUZMZ-UXHICEINSA-N 508.556 1.908 30 10 KDEE COC(=O)[C@H]1O[C@H](OCC(=O)[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@H]5[C@H]4[C@@H](O)C[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2084609003 YHBBVPPFLGHDFG-ADMKJKTPSA-N 634.675 1.604 30 10 KDEE C=CCC1(NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)CN(C(=O)OC(C)(C)C)C1 2258190267 UEWSPRPMODQROE-GOSISDBHSA-N 511.597 1.939 30 10 KDEE Cc1nc(S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2267466953 JRJIHNOJUOGUAS-ZWKOTPCHSA-N 504.418 1.763 30 10 KDEE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)Nc1nc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 2360550970 IYBUZTHFOPQSNZ-CYBMUJFWSA-N 503.814 1.911 30 10 KDEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)s1 104457557 PTLOLDPWKYXILL-AWQFTUOYSA-N 523.626 1.545 30 10 KDEE Nc1nc(O)c2nc(N/N=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1 253575146 UGNCIGZNWHSZBI-DRGKEPHASA-N 535.439 1.450 30 10 KDEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N)cc(OC)c1OC 1084326293 MJNCBUVHZKHLEF-UHFFFAOYSA-N 620.714 1.606 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@]6(C)C[C@@H](OC6=O)[C@@]5(C)CC[C@]4(C)[C@]3(C)CC[C@@H]12 2112371744 ACCYCJOHUMRMMV-TXUBROFKSA-N 820.926 1.696 30 10 KDEE CC(C)(C)OC(=O)N1CC(O)(CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282844354 CBRLOIFSVNIARA-UHFFFAOYSA-N 502.464 1.839 30 10 KDEE C[C@H](O)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2285300876 HGVSFKJTCSCKCZ-AWEZNQCLSA-N 505.468 1.480 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4cccc([N+](=O)[O-])c4)n[nH]3)cc2)CC1 104433570 ISWRNUVOWZIETP-OEAKJJBVSA-N 559.634 1.826 30 10 KDEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 141426825 GNZRKCZTDXRJOT-DYOIPSMXSA-N 525.510 1.111 30 10 KDEE C=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCCNC(C)=O 1616126267 BMTXPHWWVMIAEJ-ZTZISTBDSA-N 508.641 1.936 30 10 KDEE CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 2069590108 BXARCUHDNQOUJG-HSBMGZJQSA-N 622.752 1.111 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282353777 JMEJHUMFLSORHK-ZZQXMTQJSA-N 501.436 1.835 30 10 KDEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)C1=C(O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2297740500 ZDIQZBKXCUTQEL-JOCHJYFZSA-N 547.655 1.523 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)N3CCN(Cc4nnc(C)o4)CC3)[nH]2)cc(OC)c1OC 104455659 AAWUPNWCLDRNCN-FOKLQQMPSA-N 531.599 1.404 30 10 KDEE C=C1[C@H](O)[C@@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1ccc(O)nc1=O 1848438223 SLQAQPOMVKZSBV-AWNQNUECSA-N 509.452 1.897 30 10 KDEE in-vitro CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S 20598162 XBXYAPSMELSIRP-JZPDGTMHSA-N 500.614 1.320 30 10 KDEE C=CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccc(C)cn3c2=O)SC1=S 102824633 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Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282867885 FQFMFFHXXVEPCA-MRXNPFEDSA-N 532.350 1.855 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccco4)[nH]3)cc2)CC1 20832927 MYZRSDJBTPPVEY-FYJGNVAPSA-N 504.598 1.511 30 10 KDEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4cc(OC)c(OC)c(OC)c4)n3)CC2)o1 1083903906 NAMAOJSXQOFFDL-UHFFFAOYSA-N 545.626 1.658 30 10 KDEE COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(NC(C)=O)n3)[C@H]2SC1 2037606561 FUXUWODPJPCPPD-UYEIEYGKSA-N 599.644 1.203 30 10 KDEE C=CCO[C@@H]1[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](Oc3ccc(OC)cc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H]1OC(C)=O 2037829154 OQGOHWKEUWBKRH-CMYFKREESA-N 740.708 1.333 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 2296169455 UJNSZHDLSCPXLJ-NRFANRHFSA-N 531.543 1.684 30 10 KDEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCN=[N+]=[N-] 2333247454 DHYANRUMYSYKQW-KONZMJRYSA-N 762.939 1.601 30 10 KDEE C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/C=C/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)COC(=O)[C@H]2C[C@@H](C)CN2C1=O 257500673 ODKIYTBYJKALOK-GRTFDMEFSA-N 896.011 1.365 30 10 KDEE biogenic O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748391 ZPPRZAMDPWQYLJ-HXUWFJFHSA-N 512.431 1.989 30 10 KDEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN(CCO)Cc1ccccc1 1870428378 FGEOHMSDUKRZBJ-UHFFFAOYSA-N 517.590 1.523 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(S(C)(=O)=O)cccc4s3)CC2)CC1 1891356112 KRBSPUDUXPOKHE-UHFFFAOYSA-N 547.747 1.785 30 10 KDEE Cc1nc(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)ncc1B1OC(C)(C)C(C)(C)O1 2189861146 RJMZKXNCROFJAZ-QHCPKHFHSA-N 518.376 1.850 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](O)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493459 TZRCPIZRHUCXFJ-ZIAGYGMSSA-N 503.452 1.232 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443689 STJSRNWIOJCJSW-UFFVCSGVSA-N 536.552 1.641 30 10 KDEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862636634 KYIZZELQJMXGDI-DEOSSOPVSA-N 526.542 1.706 30 10 KDEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3CCOC)cc21 1890897995 FEETUIIVKVWINK-UHFFFAOYSA-N 509.563 1.875 30 10 KDEE CO[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282843713 RHHZHSJVHSGXBI-HIFRSBDPSA-N 503.452 1.496 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(NN=C(C)c3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751640 BXKTVXAUDRUJAX-MRXNPFEDSA-N 508.535 1.424 30 10 KDEE C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360530251 FHIDNJWIAHEYOL-JSGCOSHPSA-N 503.452 1.557 30 10 KDEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254486239 XXJRZVDBQKSIMG-HOTGVXAUSA-N 548.668 1.522 30 10 KDEE CCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC 504029148 QXHVLVSULWMTCV-PPWDINHRSA-N 746.570 1.717 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)C1 575417386 PSKAPWHLYYIXRO-QIQBSFLASA-N 589.605 1.564 30 10 KDEE NS(=O)(=O)c1ccc(CCNC(=O)[C@H](Cc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869931797 IGBJUBFHCIFBLT-NRFANRHFSA-N 512.613 1.343 30 10 KDEE COc1cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCCN1CCOCC1 1874341151 CGBBPCSCBPXSKH-RHKYMZEHSA-N 532.667 1.689 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@@H]1CO 2282341499 SWNIBPPENCYERP-HUUCEWRRSA-N 502.464 1.944 30 10 KDEE C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2cc(C)n[nH]2)c1=O 9692718 OTSABPKAKKUUDY-UHFFFAOYSA-N 516.514 1.678 30 10 KDEE C[C@@]1(C(=O)O)CC[C@@]2(C)CC[C@@]3(C)C(=CC(=O)[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]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)C[C@@H]5CC[C@]43C)[C@@H]2C1 575083897 XTXQMFXMHZIDJK-IDCJZMCMSA-N 794.888 1.610 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 1848438323 QRPHLEPFYLNRDA-NFEQCUJPSA-N 771.942 1.562 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1CO 2282853447 CYBUOADQNASEEO-GOEBONIOSA-N 502.464 1.944 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=NOCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297639174 AIHZHCQTJZXZEQ-CUKFTGCTSA-N 534.650 1.956 30 10 KDEE Cn1c(=O)c2c(nc(Sc3nnc(N/N=C/c4cc(Br)cc(Br)c4O)[nH]3)n2C)n(C)c1=O 105379956 OZPGKPNTAXBCEA-CGOBSMCZSA-N 585.242 1.917 30 10 KDEE C=C(C)C(=O)OC[C@@H](O)CN(C[C@@H](O)COC(=O)C(=C)C)C[C@@H]1CCC[C@H](CN(C[C@@H](O)COC(=O)C(=C)C)C[C@@H](O)COC(=O)C(=C)C)C1 263589691 PIOFJVSXOWAERH-RIVUNLKLSA-N 710.862 1.318 30 10 KDEE CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)N([C@H](CC(C)C)C(=O)[C@]1(C)CO1)[C@@H](C(N)=O)[C@@H](C)O 1073372419 DHPMTYSYOBDPCJ-BPXWTNBXSA-N 554.729 1.246 30 10 KDEE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)O[C@H]([C@H](C=O)NC(C)=O)[C@H](O)[C@@H](O)CO)C(N)=O)C(=O)O 1088577097 IKSJCVFYCIKDTB-QFXCDMTDSA-N 887.126 1.550 30 10 KDEE COc1cc([N+](=O)[O-])cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1O 1873527301 TUAXJZMMONBODT-KNSSQWPOSA-N 502.303 1.434 30 10 KDEE COC(=O)[C@@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1)NC(=O)OCc1ccccc1 2258183468 SVFOQQHKXROZKC-FCHUYYIVSA-N 500.577 1.494 30 10 KDEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)cn1 104456433 NREDUSKWURJJAW-FSJBWODESA-N 546.683 1.695 30 10 KDEE COc1ccc(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)cc1OCn1cccn1 253566071 IMSCIRNNQLGSHS-VULFUBBASA-N 570.680 1.253 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](N2C(=O)C(=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 254710287 AEWMGXPPDBRKJB-HAWZLYSZSA-N 612.548 1.841 30 10 KDEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccccc3N3CCOCC3)C2=O)n1 526696308 VULOIHAZUPLNPD-UHFFFAOYSA-N 548.669 1.894 30 10 KDEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867452335 MMEGLWFQKSWDAR-DHIUTWEWSA-N 540.532 1.992 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)[C@@H](S(C)(=O)=O)C1 2282596418 FABFSSAVNLMKQG-KBPBESRZSA-N 501.436 1.205 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282334118 XLLMBRLQCHXXGL-HXUWFJFHSA-N 502.420 1.790 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282875737 TXCGNARBRPJEDN-HOTGVXAUSA-N 502.464 1.695 30 10 KDEE N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 102963792 CBDCVEDGABHWNQ-RKXACLNXSA-N 526.565 1.452 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1N 104456809 KCFCEHKKDSBKJQ-CVKSISIWSA-N 590.736 1.974 30 10 KDEE C=CCN1C(=O)N=C(O)/C(=C\Nc2ccc3c(c2)C[C@@]2(C(=O)N=C(O)N=C2O)[C@@H]2CN(C)CCN32)C1=O 102599840 AQJFCMVABYIHRY-JMPLCFMRSA-N 507.507 1.161 30 10 KDEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 1084553878 IJQIWECJXZODBS-UHFFFAOYSA-N 555.406 1.579 30 10 KDEE N#C[C@]1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]2O)C1 1848436124 PSKAPWHLYYIXRO-HFQVNAOSSA-N 589.605 1.564 30 10 KDEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(C(N)=O)CC1 1870324445 KNZAUQUMLVVFDA-OAHLLOKOSA-N 513.620 1.366 30 10 KDEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870560259 OBAXMJXUTGMWQY-UHFFFAOYSA-N 506.628 1.874 30 10 KDEE CC(=O)O[C@@H]1C[C@](C)(C(=O)O)C[C@@H]2C3=CC(=O)[C@H]4[C@](C)(CC[C@H]5C(C)(C)[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@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]54C)[C@]3(C)CC[C@@]12C 2069575250 ZQBQUTGHXIWHAW-GVVROXOFSA-N 983.111 1.186 30 10 KDEE COC(=O)[C@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)NC(=O)OCc1ccccc1 2258183471 SVFOQQHKXROZKC-YADHBBJMSA-N 500.577 1.494 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(NN=C(C)c3ccc(O)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 2327751659 JIGBGOOCEWBAPO-GOSISDBHSA-N 508.535 1.424 30 10 KDEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330747906 JHPMCQWMUSBGLW-UHFFFAOYSA-N 518.537 1.663 30 10 KDEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068359 RGKYVKCDZKIMKV-PMERELPUSA-N 594.690 1.924 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O 504068897 ZVAISTLFLDIJAR-NVDRMMIFSA-N 582.536 1.151 30 10 KDEE biogenic Cc1nnc(CN2CCN(C(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)CC2)o1 1084563341 BPDPCMMABZIFKL-UHFFFAOYSA-N 522.595 1.425 30 10 KDEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870561342 JEEFVVGAEUXSHG-UHFFFAOYSA-N 502.593 1.025 30 10 KDEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CS[C@@H]12)c1csc(=N)[nH]1 2294827580 KMIPKYQIOVAHOP-DYVFJYSZSA-N 506.591 1.123 30 10 KDEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068225 KHWJEJKQUSBBIO-PMERELPUSA-N 610.689 1.139 30 10 KDEE CC1(C)[C@H](O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@@H]3C(=O)C=C4[C@@H]5C[C@@H](C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 504648748 JZMXYJVJPWYHLM-HIPYTNIRSA-N 808.915 1.856 30 10 KDEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1(O)CN(C(=O)OC(C)(C)C)C1 2282877665 VFPGFQATLGQNOH-CQSZACIVSA-N 502.464 1.837 30 10 KDEE CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1)[C@@H](C)O 101445523 DOGIDQKFVLKMLQ-YGVTVDPYSA-N 554.729 1.165 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](/C=N\C23CC4CC(CC(C4)C2)C3)[C@H](CO)O[C@H](O)/C=N/C23CC4CC(CC(C4)C2)C3)[C@@H]1O 217391805 VWPIOIFBLJCXDC-LGRKODCSSA-N 648.794 1.517 30 10 KDEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 1084103759 YGDSCRASFANQFI-UHFFFAOYSA-N 502.513 1.477 30 10 KDEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c1B1OC(C)(C)C(C)(C)O1 2282498200 AFMZKCWFRFSKBB-GJZGRUSLSA-N 502.464 1.923 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O 306147255 VUIHOFONJHXOQE-UDRWBEGDSA-N 527.684 1.148 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)n1 2282832329 NGMVWKABMZSTRG-OALUTQOASA-N 520.417 1.082 30 10 KDEE CC(C)=NOc1nc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])nc(N2CCOCC2)n1 59366564 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Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H](O)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304762 OWAADTAPMULVMN-HNNXBMFYSA-N 502.464 1.958 30 10 KDEE CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 2333122816 UPBUGICUKQIKTJ-PBQOJQPQSA-N 502.604 1.725 30 10 KDEE COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc(Br)c1O 606630589 XCFTYUKXCXBYKB-REWRTCKKSA-N 539.387 1.142 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO 1083807091 ZVOOGERIHVAODX-SEKYXYQOSA-N 741.916 1.674 30 10 KDEE CCn1nnc2c(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)ncnc21 1891019685 QYFPYNCXQPSBTH-YADHBBJMSA-N 519.635 1.855 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1COCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282500551 LMBNVFMLZSOBID-CQSZACIVSA-N 503.452 1.498 30 10 KDEE CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 137100599 YIYMRLVKQIKDBH-TZRRMPRUSA-N 568.675 1.678 30 10 KDEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314461050 GWHNUPZKSRBONY-GUTXKFCHSA-N 522.674 1.567 30 10 KDEE Cn1c(=O)nc(O)c2c1nc(NN=Cc1c(Br)ccc(O)c1C(=O)O)n2C[C@H](O)COc1ccccc1 2327751675 ONPWYZWSTPAKQK-LBPRGKRZSA-N 573.360 1.888 30 10 KDEE CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O 71789099 IEYBTYRDMTXDKO-UHFFFAOYSA-N 602.730 1.100 30 10 KDEE in-vitro C=CCN1C(=O)N=C(O)/C(=C\Nc2ccc3c(c2)C[C@]2(C(=O)N=C(O)N=C2O)[C@H]2CN(C)CCN32)C1=O 254837432 AQJFCMVABYIHRY-GSPCDJLXSA-N 507.507 1.161 30 10 KDEE CNc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)/C(=N\OC)c4csc(N)c4)[C@H]3SC2)s1 1614070858 WLSNXIXPZQMDEO-PJGPKXQRSA-N 541.662 1.105 30 10 KDEE C=CCO[C@H]1[C@H](OC)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[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 1848433339 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C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCN(CC)CC)cn1CCN1C(=O)CSC1=O 1870536309 GVKVTHSHMCUNRK-UHFFFAOYSA-N 519.668 1.555 30 10 KDEE Cc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2297747920 ZVRONVSXWSZLRU-HSZRJFAPSA-N 513.616 1.999 30 10 KDEE COC(=O)[C@H]1O[C@@H](O/C(=N\c2ccccc2)C(F)(F)F)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 35802922 YIVKGVGMDKWGAE-ZKILZIJFSA-N 505.398 1.989 30 10 KDEE in-vitro CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H](C(=O)O)C1 208084341 QCWZKSPRYSUAPZ-ZWKOTPCHSA-N 533.435 1.427 30 10 KDEE O=[N+]([O-])c1ccc(NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 254617560 YFXKCHYYFNLIJN-UHFFFAOYSA-N 520.524 1.807 30 10 KDEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)c1C 1084511028 BOGIDAOIJBKRBK-UHFFFAOYSA-N 507.631 1.410 30 10 KDEE C[C@H](O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(=O)O 1565537173 INQIXVVMORTGSU-WRTOZCENSA-N 563.644 1.063 30 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Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N(C)C2CN(c3nccnc3C#N)C2)C4)c1 1892186951 RDWAZHUENRJHOT-GOSISDBHSA-N 513.587 1.764 30 10 KDEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314426307 WERDBOTZGBJONC-UHFFFAOYSA-N 505.666 1.400 30 10 KDEE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)C1 2362573982 HSSAWQNZIAIVLE-KGLIPLIRSA-N 501.436 1.205 30 10 KDEE [N-]=[N+]=Nc1ccc(NC(=O)[C@H](Cc2ccc(O)c(I)c2)N[P@@](=O)(O)O[P@](=O)(OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)OP(=O)(O)O)cc1 195793361 OBGZENGHHQCKOR-ACEMQNFSSA-N 928.380 1.764 30 10 KDEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O 504638992 YFNSCKARIFNYIQ-GNMKXHCNSA-N 589.638 1.323 30 10 KDEE COC(=O)[C@@H]1O[C@H](O/C(=N\c2ccccc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n1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@]1(=O)CC[C@H](NC(=O)OC(C)(C)C)C1 2282851798 HFGJICDTIPCMTP-PXTGODKCSA-N 504.440 1.173 30 10 KDEE CCC[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(=O)O 1565535852 OSMRXGFGPXOGSO-IAELTWBDSA-N 632.751 1.987 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)ON4C(=O)CCC4=O)[C@]3(C)CC(=O)[C@H]12 1565536874 UDQPTNOXTIVREH-WHWYGTJOSA-N 557.596 1.928 30 10 KDEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCc2ccncc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729578 PZZBYUOYKNCPJF-NRFANRHFSA-N 517.586 1.830 30 10 KDEE CCn1c(=O)c2cc(S(=O)(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)ccc2n(CC)c1=O 1890916845 ZITDVDQMSWTZEK-UHFFFAOYSA-N 559.733 1.402 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CO 2282343148 CMLBLBYJXDLJEL-GOEBONIOSA-N 502.464 1.944 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@]1(=O)CC[C@H](NC(=O)OC(C)(C)C)C1 2282851797 HFGJICDTIPCMTP-PVDMYPHGSA-N 504.440 1.173 30 10 KDEE COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 23329829 IQAFDGHOLLSKRF-UHFFFAOYSA-N 527.647 1.530 30 10 KDEE CN[C@@H](CCCN/C(N)=N/C/C=C(/C)CCC=C(C)C)C(=O)N(C)[C@@H](CCCN/C(N)=N/CC=C(C)C)C(=O)N[C@H](C)[C@H](OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1 195838132 FZNIATZASYIKQE-KRJWMNQKSA-N 982.215 1.996 30 10 KDEE CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 257522474 QKEJRKXVLGOJMB-BQKRMJTASA-N 718.837 1.449 30 10 KDEE endogenous,in-man C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870801432 UFBPMSHASJYHLQ-UHFFFAOYSA-N 508.556 1.969 30 10 KDEE CC(C)(C)OC(=O)NCCN1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282851358 AMFKKTTZTTXKKY-UHFFFAOYSA-N 501.480 1.878 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H](NS(=O)(=O)c3cc(B4OC(C)(C)C(C)(C)O4)cs3)[C@H]2C1 2282864432 FZDKUXLJLALAOR-PMPSAXMXSA-N 500.448 1.960 30 10 KDEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104444525 KDXXBCPIEYFZQL-WSDLNYQXSA-N 533.640 1.353 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2CC(=NNC(N)=S)[C@H]3OC[C@H]2O3)c1=S 254869488 XBXYAPSMELSIRP-DAYGRLMNSA-N 500.614 1.320 30 10 KDEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OC)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]1OC(C)=O 1848433326 IZTXESWLYZMWTG-QFUQOFJOSA-N 695.715 1.119 30 10 KDEE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCn1ccnc1 1870325480 AJXLRIZCCKFVRG-UHFFFAOYSA-N 510.620 1.999 30 10 KDEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267351520 ZPVISAXPCMUFNJ-UHFFFAOYSA-N 574.510 1.154 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1 2282849403 AWBVETZZKZKUQQ-RKDDFOCISA-N 516.429 1.845 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075664 LNHPXMCXSMMVHZ-MUUNZHRXSA-N 569.636 1.843 30 10 KDEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ncccn3)CC2)cc1 585673631 LYIFUTHMLQXVNH-YRXIAGQTSA-N 527.541 1.782 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCN1C(=O)CSC1=O 1870571957 GWCNRRSBYKUXAL-UHFFFAOYSA-N 518.621 1.895 30 10 KDEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892102389 JRCLSPKKVVZPCI-SIKLNZKXSA-N 512.592 1.920 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]2COC[C@@H]12 2282340747 JJXGKHRGWYBJAV-IMJJTQAJSA-N 500.448 1.960 30 10 KDEE C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@@H]4CC[C@@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 1074744271 QBILRDAMJUPXCX-FFLHEFAPSA-N 534.646 1.779 30 10 KDEE C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)CO[C@H]2O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1CCC1=CCOC1=O 2041641771 TZPGGHIYBMWPBI-PFZORFHUSA-N 566.644 1.871 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CSCCN(C(=O)OC(C)(C)C)C1 2282328855 DLNNTQSLWSWWCG-CQSZACIVSA-N 502.468 1.350 30 10 KDEE CCCCCCCCCC[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)OC)[C@@H](C)O)C(C)C 248137527 AKMKWHBDPUOPSK-AMFVFTMOSA-N 573.772 1.807 30 10 KDEE biogenic Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)[nH]1 253565618 HYHGTTKVPOJBOW-WYMPLXKRSA-N 534.610 1.246 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@H](O)[C@H](O)[C@@H]1O 575625334 JDYPYSSFCBOTCA-LVDFLHFGSA-N 701.701 1.401 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CCC=CCCC1)ON1C(=O)CCC1=O 2080345193 CYQAHRNSIGSLNG-AREMUKBSSA-N 646.731 1.715 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267373525 DZJULDOMRKXZEK-UHFFFAOYSA-N 573.522 1.759 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282841602 OOWIKEJAGUTZSI-UONOGXRCSA-N 503.452 1.232 30 10 KDEE CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)ccc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in-man COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855315 NGRTVNKEUGWCLU-VWLOTQADSA-N 542.585 1.994 30 10 KDEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 1892254152 WIMFIIZQYGKVDU-XLIONFOSSA-N 500.537 1.870 30 10 KDEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267410552 LDMJPZABUXCZQA-RTBURBONSA-N 504.418 1.797 30 10 KDEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282497269 NSGYOFJITZCJCY-MSOLQXFVSA-N 537.469 1.946 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](CO)C1 2282834977 ZHHDCTGUCYVEJM-CQSZACIVSA-N 503.452 1.186 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267374820 XQAXRHQFOZBUNA-UHFFFAOYSA-N 562.498 1.892 30 10 KDEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2267712319 VIUPOHZYRLCUTI-MOPGFXCFSA-N 504.418 1.797 30 10 KDEE COCCNC(=S)N/C(=N\c1nc(C)cc(C)n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14161392 VZCOMBSQRHMPLK-FQEVSTJZSA-N 513.624 1.176 30 10 KDEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992695 WSUXAIXMGIROAO-NJASAYKTSA-N 564.711 1.733 30 10 KDEE COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@]1(Oc2c(cc4cc(C)oc(=O)c4c2O)[C@@H]2O[C@H]21)[C@@H]3O 257486458 MRNNMFMPNANLHB-LVVCFHABSA-N 508.391 1.782 30 10 KDEE in-vitro CN[C@H]1[C@@H](O[C@@H]2C3=CC#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O 685933116 QZGIWPZCWHMVQL-FGLGFFPNSA-N 659.644 1.387 30 10 KDEE in-vivo COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)OC 1076211981 YMAOVCHJQQZOOI-HDASPEKWSA-N 549.661 1.848 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1C[C@H](O)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282874823 GWKNCDORKPVTSM-HOTGVXAUSA-N 502.464 1.837 30 10 KDEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330743935 WXTPIOFKIUXXMG-UHFFFAOYSA-N 533.655 1.134 30 10 KDEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1N 20912117 GWAQINJIHFTQRE-LSFURLLWSA-N 506.618 1.210 30 10 KDEE C=C(CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)O1)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1O[C@@H](C(C)(C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@@]21C 2069666935 LRHHFHPQWVDGIQ-IGSWXHTDSA-N 858.076 1.336 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CO 2282343147 CMLBLBYJXDLJEL-GDBMZVCRSA-N 502.464 1.944 30 10 KDEE Cn1c(=O)c2c(nc(Sc3n[nH]c(N/N=C/c4cc(Br)ccc4O)n3)n2C)n(C)c1=O 21080024 GOAWHLYAAHXFDV-FBCYGCLPSA-N 506.346 1.154 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068249 VLFRFOOCSWWNIT-PMERELPUSA-N 610.689 1.139 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 504470177 PEOYQIDGVZEQEY-FALQKFPTSA-N 882.868 1.910 30 10 KDEE biogenic CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282871914 NOEDBADEAHOUFG-HZPDHXFCSA-N 502.464 1.837 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 2297633231 UFCSWSIEXCTGEA-UZJHXVPPSA-N 646.118 1.933 30 10 KDEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc[nH]2)[nH]1 253577176 WTAYWYHLJRVRHN-FOKLQQMPSA-N 508.572 1.430 30 10 KDEE C=CCO[C@@H]1[C@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[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 616585344 LREVFJBIKFYMNU-WPVJNKGXSA-N 652.646 1.511 30 10 KDEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2C[C@H](C)O[C@@H](C)C2)nn1[C@@H]1CCS(=O)(=O)C1 1869949297 DOXAOKHUMNUGGC-OKZBNKHCSA-N 505.597 1.834 30 10 KDEE CC(C)(C)OC(=O)N1CC2(C[C@H](O)CN2S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870258 PIKPDDCDUSBHBT-AWEZNQCLSA-N 500.448 1.792 30 10 KDEE C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C(C)=C/CC[C@@](C)(O)C=C)[C@H](CO)O[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O 1076500163 OIMUSOLEDHKDCV-UOVPAELASA-N 840.957 1.246 30 10 KDEE O=C(NCCCN1CCOCC1)[C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931680 DNBOUBFMPIVKRY-NRFANRHFSA-N 502.662 1.866 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@H]1CO 2282341500 SWNIBPPENCYERP-LSDHHAIUSA-N 502.464 1.944 30 10 KDEE CC(C)(C)OC(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)cs1 2283974429 LWGNVOMVXGYWRN-MRXNPFEDSA-N 502.464 1.992 30 10 KDEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)cc1 105382444 SMPWWPGAFYLXMD-UFFVCSGVSA-N 550.579 1.902 30 10 KDEE COC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@](C)(CO)[C@@H]1CO1 941212382 ZLOOJZZIGCIITD-NNHRMHGESA-N 626.784 1.477 30 10 KDEE CCCCCC=CC=CC(=O)CCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CO)C(=O)NCC(=O)O[C@@H]1C 2080093091 ARKPSPWBJDFWAE-CVIVZJOISA-N 907.079 1.468 30 10 KDEE COc1ccc(Br)cc1/C=N/Nc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)[nH]1 105380255 LGTDKJOUPGJCPT-DNTJNYDQSA-N 520.373 1.457 30 10 KDEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cn1 253565931 IIVHFXXCGCXYJP-SSDVNMTOSA-N 535.656 1.901 30 10 KDEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c1 1084011869 VSFWXUUVBPRSAE-UHFFFAOYSA-N 544.663 1.926 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)cc(OC)c1OC 20827245 ILXHHNSVQOCPFH-BHGWPJFGSA-N 515.552 1.966 30 10 KDEE C=CCO[C@@H]1[C@H]([C@H](O)Cn2c(=O)n(C[C@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@@H]3OCC=C)c3cc(C)ccc32)O[C@H]2OC(C)(C)O[C@@H]21 252634446 WNURBCWFBZQYOH-QEDQHELTSA-N 632.707 1.728 30 10 KDEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(O)c4)n3)cc2)CC1 1084194027 WJCACOLVYUBPEP-UHFFFAOYSA-N 530.636 1.623 30 10 KDEE CCCCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 1772716582 GTQCHJYVKDXMRU-KMEDCIEFSA-N 566.729 1.108 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 2065322071 WBPYTXDJUQJLPQ-QLWNYFBOSA-N 916.112 1.834 30 10 KDEE C=C(CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@H]2CS(=O)(=O)C[C@H]21)B1OC(C)(C)C(C)(C)O1 2282502408 KUUFZMYSSUAUNN-JKSUJKDBSA-N 506.452 1.222 30 10 KDEE CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@H]2OC(C)=O)c(=O)n1 97973602 MWCZISSAKZZDTD-WRBQHIDJSA-N 527.515 1.684 30 10 KDEE NCCOCCOCCOCCOCCC(=O)OCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791807 RIRGWQMNOCGPGW-UHFFFAOYSA-N 595.693 1.788 30 10 KDEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1C[C@H](C)O 1870324793 ZSRAFQXDGBYOFV-KRWDZBQOSA-N 518.636 1.763 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1C[C@@H]1CCCO1 1870428352 DAINFRPNGCICBQ-NRFANRHFSA-N 507.595 1.695 30 10 KDEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870813748 ACJPEIHVPYGQTB-UHFFFAOYSA-N 518.617 1.563 30 10 KDEE CC=C1[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H]2C=CC(C)=O)N3[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2069385263 WJIXKXVKQDQVFT-XPHQEHFTSA-N 510.587 1.320 30 10 KDEE O=C(CCOCCOCCOCCOCCN(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)O[C@@H]1CC/C=C/CCC1)ON1C(=O)CCC1=O 2081040385 ZNFOIZQEGHVZJP-XIASJIJZSA-N 859.920 1.441 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@H](CO)C1 2282502564 MXTZMFFMGIDDLB-INIZCTEOSA-N 502.464 1.791 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](C#N)C(=O)N3)CC1 72444638 KHESNQQMVQCPLG-CRAIPNDOSA-N 511.535 1.799 30 10 KDEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n2)cc1OC 104434668 GREIFTIYUHCFLO-MFKUBSTISA-N 574.689 1.935 30 10 KDEE COC(=O)[C@@H](O)[C@H]1[C@]2(C)C[C@@]3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CC[C@H]4[C@]13C 105154113 SZIDPCXTWHHMAY-TYTIMZIPSA-N 516.543 1.063 30 10 KDEE biogenic C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@@H]21 257402805 DBOVHQOUSDWAPQ-RJALFXMASA-N 586.546 1.057 30 10 KDEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCS(=O)(=O)C1 2284065362 GOLGEZIHFTYERO-OAQYLSRUSA-N 500.448 1.746 30 10 KDEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2O[C@H]2C=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC 2058696810 QYRBRIAEWVBXAX-MZRYZYSZSA-N 815.951 1.589 30 10 KDEE C#CCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2112275675 HHXQNDSXTCIWSG-PNIUZAESSA-N 614.765 1.910 30 10 KDEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1 2267410551 LDMJPZABUXCZQA-RBUKOAKNSA-N 504.418 1.797 30 10 KDEE CC(C)(C)OC(=O)N1C[C@@H](NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](S(C)(=O)=O)C1 2282015226 LDISPUOJSRNIIA-CHWSQXEVSA-N 501.436 1.205 30 10 KDEE C=CCOC[C@@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 2328615444 LXWMFGXUINXCCM-KRWDZBQOSA-N 517.384 1.831 30 10 KDEE COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[C@@]12C(=O)N(C)c1ccccc12 101075523 JTRDVDJWOFTNNB-MHZLTWQESA-N 555.609 1.453 30 10 KDEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150480989 MXGPQYJTLZLPMH-JGCGQSQUSA-N 636.727 1.695 30 10 KDEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cn1 253579653 ZWTYVAAZJOOWQF-OEAKJJBVSA-N 563.666 1.235 30 10 KDEE CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@H](CC[S@](C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)O 575133021 IQSISHQRPPTNJD-JXUWSRBQSA-N 704.887 1.885 30 10 KDEE biogenic C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O 1616149761 LABWQTNVUKYYIP-YBVISJFHSA-N 582.731 1.398 30 10 KDEE COc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)n2)cc1 1890578965 DZOSXTVDUZVVDA-JOCHJYFZSA-N 507.635 1.738 30 10 KDEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)CC2)CC1 1890848704 WFWLUBIZBFMECJ-UHFFFAOYSA-N 502.681 1.796 30 10 KDEE N#C[C@H]1CCCN(S(=O)(=O)Nc2c(I)ncnc2I)C1 2177524995 CQDDTFSDUYAQMG-SSDOTTSWSA-N 519.106 1.578 30 10 KDEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CS(=O)(=O)C1 2284127159 WDBBUDQIXIFJAR-INIZCTEOSA-N 500.448 1.601 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O 77292512 ZRQRPEQSPFAAFS-CHSSDKTLSA-N 534.945 1.808 30 10 KDEE in-vitro C=CCN1C(=O)C(=Cc2c(N3CCNC(=O)[C@@H]3CC(=O)OCC)nc3ccccn3c2=O)SC1=S 2040466510 GJRILTQOLRBYRG-HNNXBMFYSA-N 513.601 1.340 30 10 KDEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H](O)C1 2282825761 MNANKLAPDCBGTC-HNNXBMFYSA-N 502.464 1.958 30 10 KDEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1CO 2282853448 CYBUOADQNASEEO-HOCLYGCPSA-N 502.464 1.944 30 10 KDEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 253571291 OTSZFTSEKMLQCC-WSDLNYQXSA-N 591.588 1.819 30 10 KDEE C=CCN1C(=O)/C(=C/Nc2ccc3c(c2)C[C@]2(C(=O)N=C(O)N=C2O)[C@H]2CN(CC)CCN32)C(=O)N=C1S 254294280 ISFAWALUWMOYQJ-FXFXYLOPSA-N 537.602 1.287 30 10 KDEE COC1=C(S[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)c2ccccc2C1=O 503943309 WLYKQFJPOHPJQU-QPADVPRXSA-N 550.538 1.740 30 10 KDEE biogenic C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O 1848432786 FYQXODZRNSCOTR-DWJUGUIISA-N 726.816 1.667 30 10 KDEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CN3CCC(CO)CC3)cc2=O)sc2c1CCC2 1870324514 NMKXVMSFUGUPNX-UHFFFAOYSA-N 500.621 1.874 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1Cc1cccnc1 1870429170 WVCSSORWOCOWTF-UHFFFAOYSA-N 514.590 1.960 30 10 KDEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1 2255931041 FFENXGVRPAEHNP-UHFFFAOYSA-N 559.495 1.416 30 10 KDEE CN(Cc1sccc1B1OC(C)(C)C(C)(C)O1)C(=O)[C@H](CS(C)(=O)=O)NC(=O)OC(C)(C)C 2360642232 JDEDHAPUEJZDGA-HNNXBMFYSA-N 502.464 1.944 30 10 KDEE COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N=C(N(C)C)N(C)C)c1)N(C)CC3)OCO2 15415484 KMNKESXEKONKRT-HXUWFJFHSA-N 506.567 1.596 30 10 KDEE biogenic CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cc1 102510741 ZTPJQJYDHCRVEX-AGGMBTAESA-N 503.577 1.674 30 10 KDEE C=CCN1C(=O)/C(=C\c2c(N3CCNC(=O)[C@H]3CC(=O)OCC)nc3ccc(C)cn3c2=O)SC1=S 102824629 WXUSBLLICWZRHK-PCJMVEANSA-N 527.628 1.648 30 10 KDEE COC(=O)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1 1084161767 MDGGEDHMMGSEQG-UHFFFAOYSA-N 503.566 1.806 30 10 KDEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892118856 XLEFKIHZHATKDR-IBGZPJMESA-N 503.581 1.315 30 10 KDEE 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KDEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3nnc(SCC(N)=O)s3)n2)cc1OC 20832259 IKGUFDHIDQFAKS-KPSZGOFPSA-N 509.599 1.428 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1O 2282333610 QSPDCMNWHWNRTF-IMJJTQAJSA-N 502.464 1.990 30 10 KDEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282354307 OTHIOTGYSVFNKB-JGCGQSQUSA-N 501.436 1.787 30 10 KDEE 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](CC4=O)[C@@H](OC(C)=O)[C@H]12 257664063 YGDMNNDIKAOMNZ-WTYYAZQCSA-N 686.707 1.623 30 10 KDEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)CC2)o1 1084291212 VMALCAZQNRTNOL-UHFFFAOYSA-N 545.542 1.585 30 10 KDEE CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O 1772716585 GTQCHJYVKDXMRU-XFRWUBLRSA-N 566.729 1.108 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCN(CC)CC)cn1CCCN1CCCC1=O 1870534803 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COC(=O)[C@H]1O[C@@](C)(OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1081828330 ROMDHRZPFMTIDI-NHDFLQJKSA-N 692.755 1.889 30 10 KDEE O=C(CCCC(=O)ON1C(=O)CCC1=O)NCCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@H]12 230491558 HSFACMSIKKWASM-PMACEKPBSA-N 535.594 1.079 30 10 KDEE CCc1cccc(OC[C@@H](O)Cn2c(NN=C3C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)c1 606629552 BKEHNZNTQHOZDB-INIZCTEOSA-N 517.546 1.204 30 10 KDEE N#Cc1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](CC(N)=O)N[C@]32C(=O)Nc3ccc(Cl)cc32)sc2c1CCCC2 1076221414 MZCNIZVDJPVIRD-KILLWLNWSA-N 509.975 1.952 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2nc3ccccc3[nH]2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865722837 ASHJJCVPSHLWLM-OAQYLSRUSA-N 528.569 1.579 30 10 KDEE N#Cc1ccc(OC2CCN(C(=O)CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 1892406649 HTGNNEVIARBYEG-UHFFFAOYSA-N 512.588 1.379 30 10 KDEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068278 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CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc(S(=O)(=O)N(C)C)c2)[C@]12C(=O)N(C)c1ccccc12 102597955 CJFHOFCIRXZKKM-LOMRAVHASA-N 512.588 1.051 30 10 KDEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)s1 104439976 RSLQNZWFIVFTEG-JJPRUIFNSA-N 544.442 1.879 30 10 KDEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)N3CCCN(Cc4nnc(C)o4)CC3)n[nH]2)cc1 1084605733 PUNQIUHJWNQIPE-UHFFFAOYSA-N 513.584 1.555 30 10 KDEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208076857 MSNMJHAZMYSVPI-HKUYNNGSSA-N 552.503 1.947 30 10 KDEE C=CCN1C(=O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)N=C1S 229167283 PXCZSJVVULHTFL-QCUIPMNBSA-N 522.587 1.385 30 10 KDEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CCOC)nnc2SCC(N)=O)cc1OC 1874470761 PFKCLBOAJQHFAI-AFUMVMLFSA-N 506.629 1.963 30 10 KDEE CCN1CCN(CC#CCOC2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1891415131 SENFXUYSCKQBPW-UHFFFAOYSA-N 541.512 1.376 30 10 KDEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868654 ZJFCDONTTQOKKY-IAGOWNOFSA-N 538.476 1.701 30 10 KDEE CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)N([C@H](C(N)=O)[C@H](C)O)[C@H](CC(C)C)C(=O)[C@]1(C)CO1 1073372422 DHPMTYSYOBDPCJ-WNDKOGJWSA-N 554.729 1.246 30 10 KDEE COC(CNC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)OC 1076217592 UDHORHSGYFBIQZ-AUNZAODYSA-N 547.645 1.624 30 10 KDEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862576182 NZTWPAQZNQOYHP-DEOSSOPVSA-N 511.575 1.949 30 10 KDEE C[C@@H]1CN(S(=O)(=O)c2c(B3OC(C)(C)C(C)(C)O3)nnn2C)C[C@@H](C)N1C(=O)OCc1ccccc1 2282319034 NWOORPFDDHIHMD-IAGOWNOFSA-N 519.433 1.534 30 10 KDEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282829798 KKXABODCONQECK-HXUWFJFHSA-N 517.413 1.697 30 10 KDEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](C#N)C(=O)N3)CC1 72444636 KHESNQQMVQCPLG-QAPCUYQASA-N 511.535 1.799 30 10 KDEE C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4[C@H](C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]5OC(=O)CC(C)C)C[C@@]34C)(C2)[C@H]1O 1848432787 FYQXODZRNSCOTR-XLFPINRISA-N 726.816 1.667 30 10 KDEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c1 1859002609 HMRWJCHQMBUUDS-UHFFFAOYSA-N 527.584 1.689 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN(CC)CCO)cc2=O)nc1C 1870323049 FPHITHDSTBQOJF-UHFFFAOYSA-N 508.597 1.170 30 10 KDEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCCN1CCOCC1 1870569484 GMLBXVNKNHRXDD-UHFFFAOYSA-N 502.641 1.922 30 10 KDEE CC1(C)OB(c2ncc(CNS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2108233679 IOBOHWNKDUQZCM-QFIPXVFZSA-N 523.417 1.886 30 10 KDEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)sc1B1OC(C)(C)C(C)(C)O1 2282313871 QVKXCTSOLCOABN-HUUCEWRRSA-N 502.464 1.862 30 10 KDEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 2296154452 ARDOAFDJGUJQAH-JOCHJYFZSA-N 516.572 1.784 30 10 KDEE CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O 103528850 XYFFWTYOFPSZRM-IPQLZRNVSA-N 545.633 1.721 30 10 KDEE in-vitro Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 253572870 QSADZCWFFSCTFA-BUVRLJJBSA-N 577.693 1.198 30 10 KDEE CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H](C/N=C/c2c(O)ccc3ccccc23)[C@H](CO)O[C@@H](O)C/N=C/c2c(O)ccc3ccccc23)[C@@H]1O 257199141 UQDZTVYOULVNSL-NTGKTQEBSA-N 692.718 1.394 30 10 KDEE C=CCOc1ccccc1C(=O)N1CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H]([C@H](C)CC)NC(=O)C1 1616107141 AUOXIEYTRAEEFY-PTXLUDKWSA-N 633.746 1.044 30 10 KDEE C=C1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C\COC(=O)CC(=O)O 2042455705 APZDDWSEXQOLKA-ZUZNGOOTSA-N 570.676 1.295 30 10 KDEE COc1ccc(OC[C@H](O)Cn2c(NN=Cc3cccc([N+](=O)[O-])c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 254821570 VRSNMUYYUMLWKH-QGZVFWFLSA-N 523.506 1.236 30 10 KDEE C=CCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873596195 LKABRGUBOKMSHX-UHFFFAOYSA-N 506.592 1.764 30 10 KDEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@H]1CO 2282853786 JBTUGVHTAUTAID-GOEBONIOSA-N 502.464 1.944 30 10 KDEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)N3CCCN(Cc4nnc(C)o4)CC3)n[nH]2)c1C 59831485 OJABFADBDVNZJP-FSJBWODESA-N 513.632 1.768 30 10 KDEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCc3nc(C(C)C)no3)C(=O)[C@]12C 1075982069 JLBUKKHXTCOPDO-PNVMRLOYSA-N 524.530 1.981 30 10 KDEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(NN=Cc4cccc(O)c4)n3N)s2)o1 1084036338 ZNNBOCQEHJKSLA-UHFFFAOYSA-N 519.598 1.710 30 10 KDEE CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N=C2C=C(CCNC(=O)[C@H](C)NC1=O)N/C(=N/Cc1ccccn1)N2 1615708050 SSROWXWEYFIESG-QXWFJRNPSA-N 544.660 1.190 30 10 KDEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C 2282854572 UAOVFSACYSGQEY-GJZGRUSLSA-N 502.468 1.349 30 10 KDEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@@H]12)c1csc(N)n1 34306486 KMIPKYQIOVAHOP-ISFPAQPZSA-N 506.591 1.293 30 10 KDEE CCOC(=O)C[n+]1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CC(N)=O)C(=O)O)c1 102231461 PIEVVMAWWKLIKZ-GAZVVYGOSA-O 611.635 1.606 30 10 KDEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2OC[C@](C)(OC)[C@H](O)[C@@H]2C)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)C(=NO)[C@H](C)[C@@H](O)[C@@]1(C)O 254836585 QPSZNAZRPBWNKC-OYZLDCKHSA-N 748.952 1.904 30 10 KDEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCNC(C)=O)c(CN(CC)CC)cc2=O)nc1C 1870322891 CFDBDWOGHMSPQT-UHFFFAOYSA-N 519.624 1.951 30 10 KDEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](O)C1 2282493652 UWGYOOPWWXZIHJ-AWEZNQCLSA-N 503.452 1.186 30 10 KDEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@@H](Cc2ccc(OC)cc2)C(N)=O)=C[C@@H](NC(=O)c2cc(OC)ccc2Br)[C@H]1O 4221615 OIHRDJITWXEFAX-ZFFYZDHPSA-N 645.507 1.749 30 10 KDEE biogenic CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)CC2)o1 1083901373 VWGJWDSJGZIXSN-UHFFFAOYSA-N 545.542 1.449 30 10 KDEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084645579 OTSZFTSEKMLQCC-UHFFFAOYSA-N 591.588 1.819 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@@H]1C)C2=O 1615819214 UFCSWSIEXCTGEA-JNDSGONCSA-N 646.118 1.933 30 10 KDEE C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@]3(C)[C@@H]2C[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O 1616149760 LABWQTNVUKYYIP-VUMNHJKASA-N 582.731 1.398 30 10 KDEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@](C)(=O)C1CN(C(=O)OC(C)(C)C)C1 2282340754 JLTZGSHUQLWXQZ-YTTGMZPUSA-N 504.440 1.125 30 10 KDEE C[C@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C1(O)CN(C(=O)OC(C)(C)C)C1 2282492922 UGBNYQCCAMYWPD-ZDUSSCGKSA-N 503.452 1.232 30 10 KDEE C/C(=N/OCC(=O)OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCO2 102894089 HKLANABEDDPKIY-ONUIUJJFSA-N 533.559 1.667 30 10 KDEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1 104083105 RTXBFDOYUULDNY-UHFFFAOYSA-N 545.758 1.264 30 10 KDEE CCCCCCCCCC[C@H](C)[C@H](O)[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)OC)[C@@H](C)O)C(C)C 248137538 AKMKWHBDPUOPSK-SQPISVFWSA-N 573.772 1.807 30 10 KDEE biogenic C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@@]3(C2)[C@@H]1O 584906863 AQFATIOBERWBDY-XCRAWFEESA-N 770.825 1.122 30 10 KDEE C[C@H](O)[C@@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C(=O)O)CC[C@]4(COC(=O)[C@H](O)[C@H](C)CCO1)[C@@]2(C)[C@@]31CO1 952844757 WUOBHSFEEMFRHZ-IQWGZKIQSA-N 562.612 1.458 30 10 KDEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862747552 NXAPHSOQBHEDTP-HSZRJFAPSA-N 527.530 1.885 30 10 KDEE CN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)CC1 1870349338 JSYSMRDINRSZKR-UHFFFAOYSA-N 507.616 1.742 30 10 KDEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 2065322069 WBPYTXDJUQJLPQ-KMHRQXIUSA-N 916.112 1.834 30 10 KDEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](S(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073981 AUVLZPOIMAFRMT-MSOLQXFVSA-N 538.476 1.700 30 10 KDEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1 1616131775 UXOTXCHXMRMNOT-WKDRNLAYSA-N 520.531 1.209 30 10 KDEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282343781 RKAVVGSTSQLLJE-UHFFFAOYSA-N 522.476 1.619 30 10 KDEE O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)O[C@@H]1CCC=CCCC1)ON1C(=O)CCC1=O 1857791970 QTIJRGCLYYSKEU-MUUNZHRXSA-N 690.784 1.732 30 10 KDEE CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 2042437186 CBGLETFGTARBGG-HDMYSGTKSA-N 524.563 1.515 30 10 KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 504535418 WMZBAMYUOYXRSF-NEVFFWFLSA-N 542.581 1.290 30 10 KDEE biogenic CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890641176 FDHCEWBBBUVZHJ-UIOOFZCWSA-N 535.674 1.927 30 10 KDEE CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C(C)=O)[C@@]6(C)[C@H](O)[C@H](O)[C@H]35)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1O 2333116322 WGOHWIVFCMYBJP-BACJPFOISA-N 668.821 1.853 30 10 KDEE CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(=O)(O)O 504256558 WLDUTYVSAGSKIV-YYRLBZEDSA-N 907.767 1.415 30 10 KDEE biogenic CC(=O)OC[C@@H]1O[C@@H](S/C(CCCC[S@](C)=O)=N\O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575232341 RAKGKLGSLMTYBD-YLKCIHAASA-N 525.598 1.139 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211360 HVLDACGFXJHOFG-SAUPJNBUSA-N 823.031 1.867 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCS(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)C[C@H]1C)C2=O 1615819216 UFCSWSIEXCTGEA-SNIOUSHHSA-N 646.118 1.933 30 10 KDEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871097409 FUEVLJUTHNBGKV-UHFFFAOYSA-N 512.588 1.998 30 10 KDEE Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCC(OCC#CCN3CCN(C(C)C)CC3)CC1)CS2 1890179752 DXQXNUXWYUOODG-QFIPXVFZSA-N 501.697 1.934 30 10 KDEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(S(=O)(=O)N(C)C)CC2)[C@H]1c1ccc(C#N)cc1 1892071941 LSIPCIPJJIZCAS-YADHBBJMSA-N 507.682 1.586 30 10 KDEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)c1O 253565078 HHAZXXWJNYQRQU-ZMOGYAJESA-N 500.629 1.446 30 10 KDEE CCCN1C(=O)C(=NO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)c2cc(C)ccc21 254841735 UQWVGKMOTKDFJB-PRMBFXIESA-N 547.561 1.128 30 10 KDEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C 257552130 UEDMLPVUDFCAQM-MTRIIOOOSA-N 542.581 1.290 30 10 KDEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 642882936 WBPYTXDJUQJLPQ-UGMWPWMESA-N 916.112 1.834 30 10 KDEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 1565536671 SDQKOBBVHBDGSU-FESDWZJMSA-N 611.692 1.945 30 10 KDEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(OC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865714171 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10 KDEE COc1cc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1OCc1ccccc1 254762131 DKTLXRGFGHOKLO-UMCMBGNQSA-N 521.534 1.054 30 10 KDEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871707986 RVLFLOWLAPLJMN-UHFFFAOYSA-N 500.541 1.662 30 10 KDEE C#CCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C 2112275673 HHXQNDSXTCIWSG-BXTSTYNKSA-N 614.765 1.910 30 10 KDEE N/C(=N\O)c1ccc(C[C@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 137038080 LEDPJJSNUHGFHX-DEOSSOPVSA-N 537.642 1.953 30 10 KDEE CCn1c(Cn2nnc(-c3ccc(C)cc3)n2)nn([C@H]2CC(=N/N=C3/NC(=O)CS3)[C@@H]3OC[C@H]2O3)c1=S 254679247 WMTPKHIYDAYFSU-RZQQEMMASA-N 540.635 1.706 30 10 KDEE C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O)C[C@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 1078000044 URTQATADKAKTAX-ISJQYHCCSA-N 706.870 1.920 30 10 KDEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccccc2C#N)CCCCNC(=O)[C@@H]([C@@H](C)O)NC1=O 1616092314 SPJXLQWIHNCUSV-IETCDDJASA-N 648.805 1.795 30 10 KDEE CCOc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc(OC)c1O 1873527307 TVIOHOJBIGWTRG-WUWVFJBVSA-N 501.359 1.924 30 10 KDEE COc1cc(C=C2Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)cc(OC)c1OC 2297473325 ZAECPEXIJGZUAX-HNNXBMFYSA-N 500.460 1.152 30 10 KDEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)NCCCNS(=O)(=O)c2ccc(C)cc2)cc1 20036118 RNWAMXYILBLRCI-UHFFFAOYSA-N 508.666 1.681 30 10 KDEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)CC2)o1 20921498 NZSBSZBTRYVZGR-NUGSKGIGSA-N 516.636 1.158 30 10 KDEE CC[C@H](C)[C@H](NC(=O)[C@H]([C@H](C)CC)N(C)C(C)=O)C(=O)N([C@H](CC(C)C)C(=O)[C@]1(C)CO1)[C@@H](C(N)=O)[C@H](C)O 1073372421 DHPMTYSYOBDPCJ-KDKFYQEVSA-N 554.729 1.246 30 10 KDEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CCCN1C(=O)c2ccccc2C1=O 1870107419 IPQSLVOIXPLTJI-UHFFFAOYSA-N 517.458 1.988 30 10 KDEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](O)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493455 TZRCPIZRHUCXFJ-UONOGXRCSA-N 503.452 1.232 30 10 KDEE COCC[C@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282838375 NNUISPPOHYVYRU-CQSZACIVSA-N 505.468 1.792 30 10 KDEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1 2282853469 DGVUYZBIGPQOFG-ZIYFGUEUSA-N 516.429 1.845 30 10 KDEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n2N)cc1 20914208 WEMZKWWLMGXVQI-BHGWPJFGSA-N 508.520 1.229 30 10 KDEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCC(N)=O)s3)[nH]2)cc(OC)c1OC 104455920 KPPRZMCJBZRSSK-CGOBSMCZSA-N 539.625 1.436 30 10 KDEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3scnc3C)CS[C@H]12)c1csc(N)n1 255983459 KMIPKYQIOVAHOP-IRFWCHRMSA-N 506.591 1.293 30 10 KDEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)ON1C(=O)CCC1=O 1565537183 LMIRQZZJACVUIA-MSFRSXLUSA-N 559.612 1.720 30 10 KDEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)c3cc4c(=O)n(CC#N)c(=O)n(C)c4nc3C[C@H]1C)C2=O 1615248806 ZKZSKSUJYRAHOT-VKTRGTBVSA-N 510.890 1.678 30 10 KDEE COc1cc(Br)cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874338687 VCSVFJYCMHKBIE-DYFGUKFHSA-N 511.402 1.939 30 10 KDEE COc1ccc(-c2ccc(=O)n(CC(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n2)cc1OC 1890759038 YUEXEIPDDIBUBZ-UHFFFAOYSA-N 551.688 1.965 30 10 KDEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CO)C(=O)O 504170771 RESORBICGDCNNU-MKUUUEPRSA-N 533.618 1.704 30 10 KDEE COc1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)cc([N+](=O)[O-])c1O 1084280065 ZTHCSKYKNDUEAM-UHFFFAOYSA-N 540.569 1.033 30 10 KDEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068254 GPHQJSRVRXKLKC-HKBQPEDESA-N 624.716 1.529 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](SC2=C(S[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 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CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)C[C@]12C 616591355 WVTMNZAPPOMZST-RZQAOUJBSA-N 506.592 1.611 30 10 KDEE C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cccc(OC)c4)ccc3S(=O)(=O)NC[C@@H](O)CN(C)[C@@H]2C1 1616063801 WYWQVFOMMUGFJV-LSWJPFSZSA-N 516.620 1.274 30 10 KDEE CCCC/N=C1/NC2=CC(=N[C@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC2)N1 1616117824 HIVNOJTXFOPIII-QTGUNEKASA-N 509.655 1.394 30 10 KDEE C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)c2cn(C3CC3)c3c(OC)c(N4C[C@H]5CCCN(C(=O)OCC=C)[C@H]5C4)c(F)cc3c2=O)[C@H](O)[C@H](O)[C@H]1O 1775963069 JDYPYSSFCBOTCA-ODEQCFAUSA-N 701.701 1.401 30 10 KDEE O=C(O)CCCC/N=C1/N=C2N(CCCC[C@H](NC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)C[C@@H](O)[C@@H](O)C[C@@]2(O)N1 1848432661 IWKHCVKWGJTXEP-IULAASEQSA-N 653.733 1.924 30 10 KDEE CC(=O)OC1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](CO[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848436733 LVZYHKOSUVMEKL-DKZIMDJUSA-N 594.654 1.476 30 10 KDEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCO1 2282844126 YMSRQRPQQPFRJB-AWEZNQCLSA-N 503.452 1.498 30 10 KDEE CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(OC)cc2)cc1 34890136 SVURJDGTWAGJQE-FCLYZYNOSA-N 508.535 1.717 30 10 KDEE C[C@@H]1C[C@@]2(N=CCS2)[C@]2(O)O[C@@H]3C[C@]4(C)[C@H]5[C@H](O)C(=O)[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@]56O[C@H]6C[C@H]4C[C@H]3O[C@@H]2O1 95630255 BGKAKFOJZRBENJ-ADQNCTGXSA-N 617.717 1.256 30 10 KDEE in-vitro CC(=O)N[C@@H]1[C@H](ON=C2C(=O)N(CCOc3ccc(C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254290191 JQQNUABAYWLNAQ-JXWQICFYSA-N 625.631 1.797 30 10 KDEE COC(=O)[C@@]12OC[C@@]34[C@H](C[C@@H]5C(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)[C@@H]24 257447964 IRQXZTBHNKVIRL-ZQAYVLIXSA-N 548.585 1.153 30 10 KDEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cn1 1084011824 HJIXMWWSXOOCST-UHFFFAOYSA-N 532.656 1.731 30 10 KDEE CC[C@@H]1OC(=O)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@@H](C)[C@H](O)[C@@]1(C)O 1085211349 BNZRPTCUAOMSSH-SIACEUSVSA-N 678.861 1.284 30 10 KDEE CC(=O)OC[C@@H]1O[C@H](OC(=O)/C=C(C)/C=C/[C@]2(O)C(C)=CC(=O)CC2(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848436845 GOUHKXITLFXWDL-OMQNYAJUSA-N 594.610 1.792 30 10 KDEE CCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890228897 HMPRAPNZKBIVFM-QFIPXVFZSA-N 501.697 1.880 30 10 KDEE COC(=O)[C@H]1O[C@H](OCC(=O)[C@@H]2CC[C@H]3[C@@H]2C[C@H](O)[C@@H]2[C@H]3CCC3=CC(=O)CC[C@@H]32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2084609006 YHBBVPPFLGHDFG-RLJVVOGASA-N 634.675 1.604 30 10 KDEE COC(=O)[C@@H](CS(=O)(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1)NC(=O)OCc1ccccc1 2258183469 SVFOQQHKXROZKC-FGZHOGPDSA-N 500.577 1.494 30 10 KDEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)N3CCN(Cc4nnc(C(C)C)o4)CC3)n[nH]2)cc1 1084062663 JPVRSXZNPDHZIO-UHFFFAOYSA-N 527.611 1.980 30 10 KDEE 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