smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)s1 1084356225 VHWMOWURHCALKM-UHFFFAOYSA-N 531.649 2.618 30 10 KFEE COc1cccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 1084587441 NUVWRFWJYCVCLP-UHFFFAOYSA-N 523.360 2.782 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864325155 GOWNNUKDBQOBFJ-QHCPKHFHSA-N 501.587 2.946 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891051826 PHOMAFHYRGKYAU-VXKWHMMOSA-N 558.590 2.757 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(F)(F)C1 2282333792 SSHRONLIYJDIGH-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639179 AIIRGQACJUSJNF-AQESAOOSSA-N 504.624 2.592 30 10 KFEE CCN[C@](C#N)(Cn1c(C)nc(I)c1I)C(C)(C)OC 2366279485 AVEQMCNXVQNOMH-CYBMUJFWSA-N 502.138 2.698 30 10 KFEE COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)c(OC)c1 14160461 RPTZSKJSAYHTEJ-UHFFFAOYSA-N 507.624 2.888 30 10 KFEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33460133 FEQZIIUWOLFRKO-UYRXBGFRSA-N 515.661 2.988 30 10 KFEE COc1ccc(CCN2C(=O)/C(=C\c3c(C)c(C#N)c(=O)n(C)c3N3CCOCC3)SC2=S)cc1OC 100992128 HFSQHULGNCNBCX-HYARGMPZSA-N 540.667 2.863 30 10 KFEE CCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 100993245 GESJQXGPJBOSGW-WSDLNYQXSA-N 537.667 2.930 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208076668 LBRNYVLJZRUUQQ-FQEVSTJZSA-N 518.464 2.943 30 10 KFEE COc1cc(C=Nn2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc(OC)c1OC 254572320 BXNNHMHEINCEQG-MRXNPFEDSA-N 504.547 2.984 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NCc3cccc(C(F)(F)F)c3)n2N)cc1 1083917612 NMUOLHDESOBALY-UHFFFAOYSA-N 507.498 2.652 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n1 1870001431 DMOSXLLIJYWFSR-UHFFFAOYSA-N 506.563 2.840 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)c2ccccc2I)n([C@@H]2CCS(=O)(=O)C2)n1 1870002578 PRZOQNPJMYDOCX-CQSZACIVSA-N 527.388 2.673 30 10 KFEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874430850 ASVCVCDFMIFWPF-JFLMPSFJSA-N 508.604 2.976 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@@H](C(=O)O)C1 2282636278 KJFBCPANDRCBSA-CYBMUJFWSA-N 500.810 2.847 30 10 KFEE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@H](C)CN1C(=O)OC(C)(C)C 2282843763 RYJPCMZDVKSCHM-HUUCEWRRSA-N 501.480 2.602 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2296125606 JVTFBHMVPZODEE-DEOSSOPVSA-N 571.627 2.588 30 10 KFEE CNC(=O)[C@]12C[C@@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@H]2O 2333109905 LYLLLJJYBWLGHW-ICHLBJKRSA-N 564.980 2.799 30 10 KFEE COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 103220760 HCGWBYMUMSJQCU-QQYUXEJHSA-N 526.586 2.865 30 10 KFEE COC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 104082998 ZXNQPGRLONKEFY-UHFFFAOYSA-N 552.705 2.851 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 253567692 KJBGUHRQMCELHG-MZJWZYIUSA-N 595.711 2.571 30 10 KFEE COC[C@@H]1OC(=O)/C(=C/N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C 604377336 WGWZWGOVZXLJKU-AEDHBHSKSA-N 692.762 2.887 30 10 KFEE biogenic C#C[C@]1(O)CCN(C(=O)c2cc(I)cc(I)c2I)C1 708142318 DGUQVGNUBYWNGT-ZDUSSCGKSA-N 592.940 2.711 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2OCOCCOC)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070009443 KYAPHMSJPGQOSY-CAEVEXFISA-N 925.164 2.854 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cccc(Br)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084194476 OWCUJGKEAPMXMG-UHFFFAOYSA-N 580.490 2.765 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)cc2)cc1 1862625876 PNHBEIRKRSWBFF-HSZRJFAPSA-N 522.535 2.589 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2cc3c(cc2Br)OCCO3)CC1 1866869098 YUENAJPKNPLRHC-QZTJIDSGSA-N 549.447 2.674 30 10 KFEE COCCN(CCOC)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868795608 MHFMMQDGFGUHTD-BJKOFHAPSA-N 512.676 2.874 30 10 KFEE CCN1CCN(C(=O)[C@@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796291 SRMLSCBUMSHPCE-FTJBHMTQSA-N 551.713 2.842 30 10 KFEE COCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874500860 DGGRUNNZTKFKJF-IFRROFPPSA-N 513.399 2.971 30 10 KFEE Cc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc1 1892002417 IFUBDARWDHDPCO-SXOMAYOGSA-N 544.685 2.580 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282496652 FJERUAUXOXXCPV-LSDHHAIUSA-N 501.480 2.555 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cn(C)c4ccccc34)CC2=O)cc1 2325880648 DGSSJAZUCSSKJL-INIZCTEOSA-N 503.588 2.759 30 10 KFEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2328368956 HJHHNBWSLHASGH-UHFFFAOYSA-N 522.381 2.802 30 10 KFEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCCC2 20914688 DKHXCTZYWDMRFE-BHGWPJFGSA-N 515.621 2.991 30 10 KFEE CCCCn1c(N2C[C@H](C)O[C@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100997937 QLOWHIZXIQXTRC-GRIHPJLESA-N 564.755 2.830 30 10 KFEE Cc1nc(-n2cnc(I)c2I)c(Cl)cc1C(N)=NO 311772660 XXADSNGFUBCBMH-UHFFFAOYSA-N 503.469 2.533 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(Cc4cnn(C)c4)CC3)C[C@@H]1C)C2=O 1615248786 ZNJPDTTXHIXUAE-MQNRADLISA-N 500.983 2.715 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862514576 MTUSLMRXALVWKC-IQGLISFBSA-N 528.577 2.813 30 10 KFEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862614622 DMXCAOKUGFRGMK-HSZRJFAPSA-N 525.514 2.667 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)ccc1O 1874434185 RNZXQXWACYKYLR-AUEPDCJTSA-N 509.430 2.806 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232139 ATXUODYUMGZRIB-UHFFFAOYSA-N 505.604 2.687 30 10 KFEE Cn1cc(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1 2243383751 CGIRTNPPKBQMSU-UHFFFAOYSA-N 500.405 2.818 30 10 KFEE CO[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1NC(=O)OC(C)(C)C 2282829447 FALJWPQNLROUFF-UONOGXRCSA-N 522.882 2.613 30 10 KFEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C 2282861344 MTVNXZAKONGYFC-JGCGQSQUSA-N 502.464 2.639 30 10 KFEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297639321 KLXRCIONDXDWCO-GLLXBKQNSA-N 621.731 2.879 30 10 KFEE CC1(C)OB(c2cc(Cl)sc2CNS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2320744166 KDZZGMURKDEZCE-UHFFFAOYSA-N 524.857 2.806 30 10 KFEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2326252056 SCFGXTGKMPWZDX-UHFFFAOYSA-N 515.592 2.784 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1 2332198151 NQBMSBGEKBDLNK-UHFFFAOYSA-N 502.535 2.771 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2C)cc1 59146877 NFGFRZPDVAHVCK-SRZZPIQSSA-N 501.481 2.576 30 10 KFEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104458219 DXURWVAHGBBXJF-WGOQTCKBSA-N 558.690 2.875 30 10 KFEE CN(C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1nc(ON=C2CCCCC2)nc(N2CCOCC2)n1 105408327 UWFBJFMPTDFLKC-UHFFFAOYSA-N 602.552 2.869 30 10 KFEE COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 138106951 UDHBNAHNJHGZAF-XSFVSMFZSA-N 572.441 2.829 30 10 KFEE COC(=O)c1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(C(=O)OC)c1 150432559 QPUQMZXCQXQRQL-VWLOTQADSA-N 647.714 2.816 30 10 KFEE COC(=O)c1c(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C#N)cc3)c2=O)sc2c1CC[C@H](C)C2 1870104278 PHPOMEPATYZSEP-AWEZNQCLSA-N 517.571 2.520 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CN(CC)CCCC)cc2=O)nc1C 1870323374 OBOMPSPYKIJEJR-UHFFFAOYSA-N 506.625 2.588 30 10 KFEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2267471301 RMUOCNMVMJGOIL-FYKVGYICSA-N 508.493 2.747 30 10 KFEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282325229 BIPRDZSKPLWPTE-AGHHOFFYSA-N 516.400 2.813 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(F)F 2282340682 ISSUPCUWXQNJDY-CQSZACIVSA-N 508.418 2.970 30 10 KFEE CCCN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 102580218 NARIUWSAIXKOCF-GQQYDREYSA-N 505.571 2.742 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(S(N)(=O)=O)ccc3n2CC=C)cc1 263631480 OZLKGHPLMUZCOP-UHFFFAOYSA-N 532.669 2.640 30 10 KFEE CC(=O)O[C@H]1CCC(C)(C)[C@H]2C[C@@H](OC(C)=O)[C@@]34C(=O)[C@@H](C)[C@H](C[C@@H](OC(C)=O)[C@@H]3[C@@]12C=O)[C@H]4OC(C)=O 504726473 UHPAGHWLBRYKCY-NLKHHGGWSA-N 534.602 2.580 30 10 KFEE biogenic CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)c1 606629740 GGNVSCXDSRCKMC-RFJLOWGHSA-N 585.459 2.653 30 10 KFEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1 1083956685 IIIHRMYTPFWNQQ-UHFFFAOYSA-N 530.364 2.636 30 10 KFEE Cc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084510208 YRBCVECYJKRKCK-UHFFFAOYSA-N 529.648 2.701 30 10 KFEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc([N+](=O)[O-])c4)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862744897 WZWAKRXPKPCMKE-XMMPIXPASA-N 506.559 2.888 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1863938702 DWUTUVZBUHUVER-HSZRJFAPSA-N 536.562 2.862 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739577 OOYRSOWRVCUBAO-JOCHJYFZSA-N 500.617 2.796 30 10 KFEE CCCCCCCCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN(CCO)CCO 1870433479 FWJDHMMMRAFJBF-UHFFFAOYSA-N 517.623 2.742 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493280 SHPUZNLZRBCLMR-OAHLLOKOSA-N 501.480 2.651 30 10 KFEE CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@H]2CCCO2)cc1 100154270 VWRRDDBMUAHDNV-FGZHOGPDSA-N 519.664 2.963 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075814 NZIHTNCLKZUOFN-GDLZYMKVSA-N 558.616 2.797 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082820 LYKNNOAGNWKQSC-RTWAWAEBSA-N 580.557 2.870 30 10 KFEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc(OC)c1 253575989 VGWNNDAPEIZMNQ-MZJWZYIUSA-N 550.649 2.746 30 10 KFEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cn1 1084491738 HSNQVWMLCGFLFF-UHFFFAOYSA-N 594.727 2.693 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccn3)n2)cc1 1084533062 VHZYZLIUEJAMBC-CQSZACIVSA-N 502.626 2.843 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1cccc(OCC(N)=O)c1)C2=O 1614472882 QYAPOJCTPNSDKZ-BGKJYJJESA-N 540.956 2.702 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(N(CC(N)=O)S(C)(=O)=O)c3)C[C@H]1C)C2=O 1615244375 ZOENIOJARCZRGM-YMXBGEKHSA-N 564.016 2.527 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 1863968165 ZQYBKNPBMBGRQN-SANMLTNESA-N 577.594 2.859 30 10 KFEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCOCC2)cc1 1868794325 BESSPOWZSUBBDY-DNQXCXABSA-N 524.643 2.536 30 10 KFEE C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870375924 RXABEJZGRKXTEN-UHFFFAOYSA-N 513.598 2.817 30 10 KFEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(CC)c([N+](=O)[O-])c2)cc1=O 1871008804 OLEIREAAWFIAPO-UHFFFAOYSA-N 510.572 2.833 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)s1 2229407263 DUWXAQMMVGZRQO-UHFFFAOYSA-N 518.466 2.852 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](F)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282512521 UDLBVSHPHXIROX-HZPDHXFCSA-N 504.455 2.814 30 10 KFEE COC(=O)c1ccc(C=C2Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)cc1 2325141387 LHRBAZUFIKBRDQ-UHFFFAOYSA-N 513.510 2.892 30 10 KFEE COCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S 100992878 PMKHKPAPMJONMP-KGENOOAVSA-N 527.647 2.879 30 10 KFEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068455 YZRROXVPBJFCQY-JGCGQSQUSA-N 622.744 2.683 30 10 KFEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 1084369789 HMMDFCTTYXMCTR-UHFFFAOYSA-N 523.360 2.782 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)cc2)cc1 1862735647 PKIFWEOILVESIJ-OAQYLSRUSA-N 509.496 2.726 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863962511 FVHQCLJPSWALLP-OAQYLSRUSA-N 554.493 2.635 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322535 OYBIBFOEPGOVIF-SFHVURJKSA-N 521.540 2.537 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874274644 OCBMLQWHSJPDJS-NXUGVVLJSA-N 518.640 2.616 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874275219 ZQRVMKUMCJQFFS-JAGRMCENSA-N 532.667 2.919 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)CC1 1892031234 BMXZQOPBRFJFOA-QGZVFWFLSA-N 510.041 2.924 30 10 KFEE CC1(C)OB(c2cnc(-n3cnc(I)c3I)c(F)c2)OC1(C)C 2248555333 IVBXKBABQPRFGJ-UHFFFAOYSA-N 540.911 2.915 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@](C)(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282844544 FRAGSSQIYQZGRE-NRFANRHFSA-N 501.480 2.509 30 10 KFEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccncc4)n3)cc2)C1 20837672 IYQLHTSFCPDNNJ-CBFMJHRQSA-N 514.637 2.797 30 10 KFEE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CI 118939079 SBWPMXHFJJCNJZ-PKLWBXONSA-N 560.400 2.882 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253572083 PTOBXLLVXDOHNA-OGLMXYFKSA-N 624.753 2.610 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)C(=O)C=C[C@@]1(C)O 306147192 UZQBOFAUUTZOQE-OEBZMKJJSA-N 525.683 2.513 30 10 KFEE biogenic CCOCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1083906120 LMGCYQQCGPNKFR-UHFFFAOYSA-N 540.569 2.736 30 10 KFEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084517756 VPWHRXUVJYYHFE-UHFFFAOYSA-N 623.559 2.689 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1863846050 JPGVECSHMMEUJH-RUZDIDTESA-N 568.604 2.886 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)c3ccccc3)sc2c1 1866204812 OIZMRAYZMHTNEN-WIYYLYMNSA-N 526.640 2.873 30 10 KFEE CC(=O)N(CCN)C(=O)[C@H](CSCc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868794349 BKKALHXVBOSGFO-GOTSBHOMSA-N 527.716 2.777 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874276734 AKGRHEDIZWDYFS-OWLNGIFZSA-N 505.597 2.566 30 10 KFEE CC/C=C(\C)[C@H](O)[C@H](C)[C@H](C[C@@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H](C)[C@H]2[C@@]1(C)C(=O)CC=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2058696708 BKXWBAOGONGQJL-CUAYARDISA-N 594.786 2.954 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1csnc1B1OC(C)(C)C(C)(C)O1 2243387322 RPMMPOLFEOLPFW-UHFFFAOYSA-N 526.465 2.590 30 10 KFEE C=CCC1(NS(=O)(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)CCN(C(=O)OC(C)(C)C)CC1 2270541344 ZCWRQNPBECGJGK-IBGZPJMESA-N 525.624 2.631 30 10 KFEE CC(C)(C)OC(=O)N1CCC[C@@]1(C)CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505509 FILOKCJOGDOCAL-NRFANRHFSA-N 501.480 2.651 30 10 KFEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1N 104031814 ZMFGALNEIPWZHE-AUEPDCJTSA-N 533.412 2.898 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)s2)o1 253574177 SGPLCGKRCOYQFC-BLLMUTORSA-N 578.578 2.633 30 10 KFEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCCCC4)[nH]3)CC2)o1 253574910 TZTNACSOIYKYTD-STBIYBPSSA-N 604.745 2.863 30 10 KFEE COc1ccc(OC[C@@H](O)CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1 1075982101 PNGKKAVHZKYGNS-KPOCWMPTSA-N 523.538 2.607 30 10 KFEE COc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1OC 1862784916 MXZDHLAQBBBLTK-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCO)c(CN(CC)CC)cc2=O)nc1C 1870323230 LXDUYXPEKUYLEF-UHFFFAOYSA-N 520.652 2.978 30 10 KFEE C=CCn1cc(OCC(=O)N(C)CCCC)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870514762 GEYSKZFNMLHNMD-UHFFFAOYSA-N 510.635 2.718 30 10 KFEE C=CCn1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870590080 QJAGEZKSEISGOY-UHFFFAOYSA-N 520.546 2.500 30 10 KFEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874222056 HUQWPLRVMGEAPG-FSJBWODESA-N 501.521 2.842 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1891074655 YSMKYQIJMZTYMN-HHHXNRCGSA-N 565.180 2.920 30 10 KFEE COCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 2297464352 QRAZSIALXUWFCB-UHFFFAOYSA-N 523.684 2.735 30 10 KFEE COc1cccc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c1 20920019 OVKCXTAFQZKQHW-ZMOGYAJESA-N 501.569 2.593 30 10 KFEE COCCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Cl)ccc3O)n2)s1 21080349 BKAWQNNTSITYIN-CNHKJKLMSA-N 501.019 2.931 30 10 KFEE C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1 36062907 IQIRGCACAYEMEM-UHFFFAOYSA-N 507.616 2.678 30 10 KFEE Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 504581046 LFVZVNRHLHUCRK-HMAAEBDVSA-N 538.029 2.651 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863942388 YTLDYAJSZGQBOK-DEOSSOPVSA-N 568.604 2.886 30 10 KFEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)CC1=O 1873030235 NWZDXLMPFQTEIS-DHIUTWEWSA-N 526.678 2.928 30 10 KFEE C=CCN(CC=C)C(=O)c1cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc2n1CCCOC 1875224778 IMNZPFDJHGIPCN-UHFFFAOYSA-N 512.636 2.584 30 10 KFEE C[C@@H]1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282842822 DKFYYFLJRPEQFU-CABCVRRESA-N 501.480 2.507 30 10 KFEE C=CCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 2296307009 AOJGNCAVOICNLQ-MUUNZHRXSA-N 503.555 2.518 30 10 KFEE C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=C/C=C(/C)C(=O)NC(=CC1=O)C2=O 257350918 AYUNIORJHRXIBJ-JTLLZXNYSA-N 585.698 2.538 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1 1083948717 LOEPDGVDTOAGCP-UHFFFAOYSA-N 578.633 2.634 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2ccc(Br)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084603480 UPQYIYPQUYSNDR-UHFFFAOYSA-N 580.490 2.765 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1OC 1862571865 QHYLBVKQIQZDGF-QHCPKHFHSA-N 524.551 2.835 30 10 KFEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866593152 VLOXBLQYJBUYTP-SANMLTNESA-N 549.628 2.613 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(I)cc2F)CC1 1866868473 UOQKOJGRDSUWSH-QZTJIDSGSA-N 556.401 2.884 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1 2282338053 KWHFUBDIJDTCKQ-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C 2282863610 UMQYOPJBMLFUHS-JGCGQSQUSA-N 502.464 2.639 30 10 KFEE CCn1c(N2C[C@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462377 RPEXBOMBQXQBDU-INMHGKMJSA-N 534.729 2.919 30 10 KFEE Cn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1083853988 ALFPDKKSWMOZPS-UHFFFAOYSA-N 531.668 2.716 30 10 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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O 2037597124 MWBJRTBANFUBOX-UJNRJQJCSA-N 762.979 2.701 30 10 KFEE CCn1cc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2267181122 NYKZFDVPZPMNJV-UHFFFAOYSA-N 540.470 2.826 30 10 KFEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2267374105 MPLMSEFOBSMEJX-KBPBESRZSA-N 504.505 2.677 30 10 KFEE CCOc1cc(C=Nn2c(CC(C)(C)C)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 2330827099 ONTVBBIMMHXUAL-UHFFFAOYSA-N 504.657 2.972 30 10 KFEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104440703 WMNMTBMGBTXMGT-ZMOGYAJESA-N 610.516 2.774 30 10 KFEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O 253530226 PEPJAXXSCUKYOD-AKSWGMSYSA-N 563.688 2.694 30 10 KFEE biogenic Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 253562239 DAXLLCBXVBGPRF-MZJWZYIUSA-N 548.633 2.500 30 10 KFEE COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 254525869 WLBMYNBUISWDGQ-UHFFFAOYSA-N 660.784 2.957 30 10 KFEE C=C[C@]1(C)CC(=O)[C@@]2(O)[C@]3(C)[C@H](O)CCC(C)(C)[C@H]3[C@@H](O)[C@@H](OC(=O)NCCNC(=O)CCc3ccc(O)c(I)c3)[C@@]2(C)O1 606513002 BROZLMFTKXRQLW-NIZASTSXSA-N 728.621 2.742 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863919950 PZYKOSCAVXSSOI-RUZDIDTESA-N 602.482 2.883 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n(-c2ccc(OC)cc2)n1 1870001368 BBFSLIXCYANPKI-UHFFFAOYSA-N 517.502 2.597 30 10 KFEE C=CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(C/C=C/c3ccccc3)CC2)cc1=O 1870388290 PATSYXXHJQWTLC-RMKNXTFCSA-N 508.644 2.940 30 10 KFEE CC1(C)OB(c2cc(F)cc(F)c2S(=O)(=O)NC2CN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267722545 XMZATPQAAHSUKH-UHFFFAOYSA-N 508.352 2.563 30 10 KFEE CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462136 QEGCZNSRBXIKAU-UHFFFAOYSA-N 523.640 2.661 30 10 KFEE COc1cc(C=Nn2c(COCc3ccccc3)nnc2SCCO)ccc1OCCN1CCOCC1 2329385914 IEHXCKCURGDOGQ-UHFFFAOYSA-N 527.647 2.681 30 10 KFEE C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1 1905218 QVJDQRGWHLSUHB-NRFANRHFSA-N 544.486 2.938 30 10 KFEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])n2)c1 59040096 KMFDUUKOSZVYPL-ZVBGSRNCSA-N 503.497 2.621 30 10 KFEE O=[N+]([O-])c1ccc(Oc2cccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c([N+](=O)[O-])c1 1083899655 FBYXOALFIQODJG-UHFFFAOYSA-N 551.520 2.600 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862425274 UILJIDSSXRCYAY-UPCLLVRISA-N 532.540 2.644 30 10 KFEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)CC2=O)cc1OC 1870109025 GZTMYYDWQXUJGC-SFHVURJKSA-N 567.002 2.765 30 10 KFEE Cc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874252606 QFHHYFHVMSDSFA-DHRITJCHSA-N 512.548 2.737 30 10 KFEE N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(S(=O)(=O)c4cccc5ccccc45)CC3)n2)CC1 104171645 VBUBWCOVECFKHU-UHFFFAOYSA-N 569.691 2.628 30 10 KFEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1cccnc1 1084404419 MDVAOUKWLWJMHL-UHFFFAOYSA-N 500.610 2.551 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N 1084617494 OWQIOVFUMAXVFB-UHFFFAOYSA-N 568.614 2.778 30 10 KFEE C#CCN1C(=O)[C@@H]2[C@H](c3coc4cc(C)c(Cl)cc4c3=O)N[C@@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 1088595312 RXBVZDDVRSOQKY-GHIUXRNCSA-N 549.923 2.608 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3ccc(S(N)(=O)=O)cc3)C[C@@H]1C)C2=O 1615243590 GZSVJCSUHOEAFJ-MYODQAERSA-N 506.964 2.601 30 10 KFEE C[C@@H]1c2ccc(C#N)n2CCN1C(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 1866327171 WLKKMDZZODKLSA-NLSFWIRASA-N 501.495 2.799 30 10 KFEE N#Cc1cnn(-c2ccccn2)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873681596 JBEVHAPEMSRLOE-OAQYLSRUSA-N 506.478 2.683 30 10 KFEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874471573 WNHZZXQXRVBOKV-SSDVNMTOSA-N 503.493 2.701 30 10 KFEE Cc1cc(N2CCCC2)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)n1 1890710523 REFABMFJYCOWRI-IZZNHLLZSA-N 533.702 2.999 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H]([S@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282415744 LOYZOEXEJXHWGO-ZZQWGBOMSA-N 520.504 2.843 30 10 KFEE NC(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc(Br)cc(Br)c1O 2330940203 FGIUVYFIGFFUGH-NSHDSACASA-N 505.192 2.820 30 10 KFEE C=C1[C@@H](O)[C@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 100097809 SDZRWUKZFQQKKV-OALKQSHZSA-N 507.627 2.917 30 10 KFEE in-vitro COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc([N+](=O)[O-])c1O 104036370 RAGULEANRFQQKW-PGGKNCGUSA-N 543.591 2.603 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1 254500705 ZPORIFUHMZNOJB-DEOSSOPVSA-N 504.564 2.898 30 10 KFEE O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)cc2Cl)c(S(=O)(=O)N2CCN(CCO)CC2)c1 1083971243 QIYWMEDMTARHCQ-UHFFFAOYSA-N 502.380 2.646 30 10 KFEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccncc1 1084301842 UBFAWUUUYAOPDZ-UHFFFAOYSA-N 500.610 2.551 30 10 KFEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 1084452997 JKVFJRVDLAQUDW-UHFFFAOYSA-N 511.593 2.516 30 10 KFEE C=CCNC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 1858644187 RETSMVSTGKWXRX-UHFFFAOYSA-N 505.593 2.987 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OCc2ccccc2)c1 1865729458 PORXZLNUUNODDY-JOCHJYFZSA-N 514.582 2.558 30 10 KFEE O=C(CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874447207 VUUGRCJJVUGVPY-PKOLSWDWSA-N 514.520 2.693 30 10 KFEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)C1 1892214065 WKIGNRDRDLOWNP-RDTXWAMCSA-N 510.403 2.878 30 10 KFEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331279414 WNHZZXQXRVBOKV-UHFFFAOYSA-N 503.493 2.701 30 10 KFEE COC(C)(C)[C@](C#N)(Cn1cnc(I)c1I)NC(C)C 2366280198 VDHKIIVNRSCSTG-ZDUSSCGKSA-N 502.138 2.778 30 10 KFEE C=CCNC1=C2C[C@H](C)C[C@@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(\C)C(=O)NC(=CC1=O)C2=O 197960739 AYUNIORJHRXIBJ-UYIFMXEPSA-N 585.698 2.538 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2nncs2)n[nH]1 1084319998 YEBAWGCHZXIKBO-UHFFFAOYSA-N 539.651 2.554 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)CCCC3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862552000 XIDQEFCRZSIJNG-DEOSSOPVSA-N 521.526 2.959 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319163 OHKATYZDZGXVEB-VWLOTQADSA-N 528.613 2.964 30 10 KFEE N#Cc1nnn(Cc2c(F)cccc2Cl)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870111093 XQEAZNQHWSUJRL-UHFFFAOYSA-N 511.857 2.914 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN(CCO)CCCC 1870323878 KZUYGXIEAYTDSG-UHFFFAOYSA-N 516.664 2.685 30 10 KFEE O=C(CCOCCOCCOCCOCCNC(=O)c1ccc(NC(=O)O[C@H]2CCC=CCCC2)cc1)ON1C(=O)CCC1=O 2049382542 ZZIUKWCMHLBMQJ-SANMLTNESA-N 633.695 2.918 30 10 KFEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2267715366 WMYXJSIPVZCKPS-HUUCEWRRSA-N 504.505 2.677 30 10 KFEE CON([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501628 ZLCSXVCVRXWYPA-MRXNPFEDSA-N 502.464 2.750 30 10 KFEE COc1cc(C=Nn2c(COc3ccccc3)nnc2SCCCO)ccc1OCCN1CCOCC1 2329921942 KXZMEIUJYGRXAW-UHFFFAOYSA-N 527.647 2.933 30 10 KFEE C=CCc1cccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCC)cc3)n[nH]2)c1O 21075806 ZAEGYVOCDZJYCA-YDZHTSKRSA-N 515.621 2.714 30 10 KFEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1nnc(SCOCC)s1 59265416 UDXLOWSRCWNYOB-UHFFFAOYSA-N 503.639 2.926 30 10 KFEE COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Br)c(Br)c1O 97997772 RPYFCWKNMFUBKP-SSDVNMTOSA-N 557.247 2.994 30 10 KFEE CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@H]1CCCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1 208086791 QPIQFLSZGUCZSX-QUCCMNQESA-N 517.480 2.895 30 10 KFEE CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 1848436738 MUFPWPNSUYHVFS-SYVNMNFWSA-N 502.604 2.840 30 10 KFEE COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C#CC#CC#CC#Cc2c[nH]c([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)n2)c[nH]1)C(C)C 1857657161 KETSTBIOLZWUOF-KRCBVYEFSA-N 682.782 2.631 30 10 KFEE CN(CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)C(=O)OCC1c2ccccc2-c2ccccc21 1857791854 GDTKRPKAACWJRV-UHFFFAOYSA-N 598.649 2.931 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862744976 YSRXIXOUTGRQBN-NRFANRHFSA-N 510.459 2.799 30 10 KFEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)c4ccc(Br)cc4C3=O)sc2c1 1866022984 YLCHPQQHSFPPQZ-UHFFFAOYSA-N 535.401 2.758 30 10 KFEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874238687 GBVGVTGXWPLQAC-WYMPLXKRSA-N 502.549 2.756 30 10 KFEE Cc1nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc(-n2cccn2)n1 1891084844 OTLBSZWSYBKNOB-UIOOFZCWSA-N 530.658 2.585 30 10 KFEE Cc1c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 2314523132 KCWPCGLIANAMSG-UHFFFAOYSA-N 526.596 2.972 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1Cl 20920114 STFGYQLRONYCNL-YSURURNPSA-N 521.987 2.857 30 10 KFEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 100877008 WUGMOLHNKIURHY-GJFKPFFXSA-N 565.604 2.906 30 10 KFEE C=CCN1C(=O)C(=NNC(=S)Nc2cc(C)ccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 263626310 HTWYAFIFSKMTMK-UHFFFAOYSA-N 513.645 2.548 30 10 KFEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1N 1084235282 ZMFGALNEIPWZHE-UHFFFAOYSA-N 533.412 2.898 30 10 KFEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 1858661652 MEMWHROIISMLDO-UHFFFAOYSA-N 521.574 2.848 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCC)c(CN3CCOCC3)cc2=O)nc1C 1870323518 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CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874272561 KYRXSECSEPTBEM-PYGAFPFSSA-N 500.625 2.933 30 10 KFEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCc2ccccc2)ccc1OCCN1CCOCC1 1874432952 GBNVDLGXMVXLTP-OGLMXYFKSA-N 524.647 2.808 30 10 KFEE CC1(C)OB(c2ccc(CS(=O)(=O)NCC3CN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267470154 GJSAAOXUQHQJTF-UHFFFAOYSA-N 500.426 2.674 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 2297633240 BAGTVCNJJAIJMS-GOFJDHAJSA-N 610.063 2.520 30 10 KFEE CCOc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329056476 NANQAMZKONCWGU-AWEZNQCLSA-N 512.430 2.836 30 10 KFEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2334273759 BGOMXMWZBLAYLG-CORIIIEPSA-N 504.867 2.987 30 10 KFEE CCCOC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC 25757776 MTATVCHZSCNJGK-FEYFWMOHSA-N 520.619 2.852 30 10 KFEE 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CC(C)(C)OC(=O)NC[C@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282512525 UDLBVSHPHXIROX-JKSUJKDBSA-N 504.455 2.814 30 10 KFEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(C(=O)OCC)CC2)SC1=S 2314425756 ONHITGBIUYWMDG-UHFFFAOYSA-N 532.688 2.973 30 10 KFEE CCCC[C@H](C)C=C(C)C(=O)NC1=C[C@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O 2333271043 ZGICGDCGECBVTD-YDNQXUAWSA-N 510.587 2.758 30 10 KFEE CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]21OC(=O)C(C)C 252505036 ILMVSYUTBLQVNQ-CNEYROLGSA-N 518.647 2.734 30 10 KFEE biogenic CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 1073349438 WGZFIZAIWOCVAD-INDMRCBASA-N 755.943 2.818 30 10 KFEE COC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCCC2 1083943358 MNFASLUCPRBHGY-UHFFFAOYSA-N 517.641 2.673 30 10 KFEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)n2N)c1 1084171910 GYONOCLEENBHPH-UHFFFAOYSA-N 503.386 2.890 30 10 KFEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1coc2cc(C)c(Cl)cc2c1=O 1088595320 RXBVZDDVRSOQKY-JLFWUPFSSA-N 549.923 2.608 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863933277 LQUZCIUQNDLKIJ-NDEPHWFRSA-N 580.682 2.825 30 10 KFEE C[C@H]1c2ccc(C#N)n2CCN1C(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 1866327170 WLKKMDZZODKLSA-JJEOQYAHSA-N 501.495 2.799 30 10 KFEE COC(=O)c1c(NC(=O)Cn2cnc3c(nnn3Cc3ccc(C#N)cc3)c2=O)sc2c1CC[C@@H](C)C2 1870104279 PHPOMEPATYZSEP-CQSZACIVSA-N 517.571 2.520 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H]3CCCO3)c(CN(CC)CC)cc2=O)nc1C 1870322877 BLYPFGKUJOZEPC-LJQANCHMSA-N 518.636 2.994 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN(CC)CCCC)cc2=O)nc1C 1870323145 IYZXWLKZAWQJEF-UHFFFAOYSA-N 520.652 2.978 30 10 KFEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282416535 XJIONMJUHKIMGE-HNNXBMFYSA-N 501.480 2.651 30 10 KFEE Cc1nc(C[C@@H](O)COS(C)(=O)=O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1 2297672780 AUAYOAWWPHSFDU-RHSMWYFYSA-N 548.622 2.835 30 10 KFEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 102482863 BFKGNASGYGDMSZ-LAGVDGIJSA-N 529.590 2.817 30 10 KFEE O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc2c(c1)OCCO2 102702791 DPDGPEHYIAUAIG-UGUGFTGJSA-N 509.515 2.510 30 10 KFEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)s1 104455485 VOFRFYMYOIWJFI-AWQFTUOYSA-N 540.653 2.597 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc[nH]2)[nH]1 253577967 XSLXMBQPDOXJBM-WYMPLXKRSA-N 506.600 2.584 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1 1083914524 RVABTMHHPQTXAX-UHFFFAOYSA-N 589.748 2.598 30 10 KFEE C[C@@]12CC/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO 1565537199 QMBVEJCUARVHHU-KDRJLNRNSA-N 568.667 2.600 30 10 KFEE 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CC(C)(C)OC(=O)N1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C[C@@H](O)C1 2369894093 DWEKPHWKNFNCKP-UONOGXRCSA-N 500.854 2.935 30 10 KFEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(C)c(Cl)c2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037240 ZZYUHABBNLMYMG-QLYXXIJNSA-N 534.063 2.893 30 10 KFEE COC(=O)c1cc(NC(=S)/N=C(\NC[C@@H]2CCCO2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 14157528 AKEDXCHESMKSED-SFHVURJKSA-N 500.581 2.600 30 10 KFEE COc1ccc(OC)c([C@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)c1 72461162 ACAKEJVLKNWQLA-LAUBAEHRSA-N 503.515 2.784 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccc2c(c1)OCO2 104029850 GCTZFQSNPPPPEI-FOKLQQMPSA-N 551.370 2.892 30 10 KFEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cn1 104460978 MDKARGLFSXKLFK-KBKYJPHKSA-N 572.652 2.886 30 10 KFEE C=CCN1CC[C@]23c4c5cc(-c6cc7c8c(c6O)O[C@@H]6C(=O)CC[C@@]9(O)[C@@H](C7)N(CC=C)CC[C@]869)c(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5 575628053 VZXBORUALALXQH-YGZOGTERSA-N 652.744 2.583 30 10 KFEE in-vitro 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CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891051825 PHOMAFHYRGKYAU-FGZHOGPDSA-N 558.590 2.757 30 10 KFEE CCc1nc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2282526480 RVVGDMABNQYLKT-ROUUACIJSA-N 515.441 2.818 30 10 KFEE CCOc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)ccc1OC(C)C 2322659873 AJSFQLIBSPNJEE-OAHLLOKOSA-N 513.414 2.997 30 10 KFEE C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)N(C)C1=S 2799589 CXNDNSTYPCEJID-JYRVWZFOSA-N 502.330 2.739 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 20527400 BAWJSTIMGNZTNK-LIMNOBDPSA-N 512.430 2.681 30 10 KFEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20827211 DVCQMWYEVVOZHN-WYMPLXKRSA-N 501.569 2.593 30 10 KFEE COc1cc(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc(OC)c1 20912129 CFBPIRCYCNYUNH-WYMPLXKRSA-N 501.617 2.970 30 10 KFEE CC[C@H](C)[C@H](NC(=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(C)C)C(=O)O 1565535593 SVMLVPRFQSDMBZ-NBCKKSELSA-N 674.832 2.869 30 10 KFEE 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)NCc1ccncc1 1565536843 ROQCYJKALZMEFU-LFTWMUHDSA-N 552.668 2.824 30 10 KFEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1857657157 DJYVEVBPIZVYGH-DGXYFVGLSA-N 748.890 2.896 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1863842272 BKIHUKXOBVTHIW-HHHXNRCGSA-N 536.625 2.856 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871664 NEXCCEOYDSXNEA-HHHXNRCGSA-N 553.656 2.945 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@H](CC(C)C)C(=O)O)C3=O)cc1 1867468315 JZRIWGBXFOFFKS-FCHUYYIVSA-N 518.570 2.980 30 10 KFEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1870991873 GEZGZDAZCLKIAU-FQEVSTJZSA-N 501.580 2.688 30 10 KFEE CCN1C(=O)N[C@H](CC2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)C1=O 1890990321 IPBYDJSVPLZTOP-MZYLBHOOSA-N 511.648 2.521 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2255628012 BQXQEETXPBNVJD-FQEVSTJZSA-N 525.459 2.560 30 10 KFEE CC(C)(C)OC(=O)N1C[C@H]2C(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2267704275 LAVLLWMDGMCWNQ-VXGBXAGGSA-N 504.867 2.844 30 10 KFEE CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282843775 SBNRQEITJOSXMP-UHFFFAOYSA-N 501.480 2.509 30 10 KFEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccncc1 20835662 UBFAWUUUYAOPDZ-MFKUBSTISA-N 500.610 2.551 30 10 KFEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068117 AXZNTQJMRDGOLR-LJAQVGFWSA-N 567.664 2.997 30 10 KFEE 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C=CCN(CC=C)C(=O)CS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195348524 ODAWRVUEMHSVOC-XMMPIXPASA-N 526.611 2.984 30 10 KFEE Cc1nn(C)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2267512509 NWPXGTDLTLFVFU-UHFFFAOYSA-N 551.494 2.519 30 10 KFEE O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 59500561 CJXXOAHXPCXPNJ-KQWNVCNZSA-N 518.552 2.960 30 10 KFEE C=C1[C@@H](O)[C@H]2C=CC[C@H](C)C(=O)[C@](C)(O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 1775956826 SDZRWUKZFQQKKV-MWKTUXBMSA-N 507.627 2.917 30 10 KFEE COc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858997443 CEBOFNCGIIKPHC-UHFFFAOYSA-N 522.583 2.987 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862577668 DJYNWTNKKCGRHN-JOCHJYFZSA-N 513.503 2.523 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862690513 AOYPTMVHNMHOPV-QFIPXVFZSA-N 522.535 2.819 30 10 KFEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874219369 IKLQZMFHGQVGLF-LGJNPRDNSA-N 515.592 2.566 30 10 KFEE CN(C)S(=O)(=O)c1cccc(N=C2S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@@H]2CCCO2)c1 2069678979 UINYSFFWXJFRHL-FPOVZHCZSA-N 561.642 2.984 30 10 KFEE CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)CCC 100771762 BQJRUJTZSGYBEZ-XTSRYPFESA-N 504.620 2.632 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3[N+](=O)[O-])[nH]2)cc1 253570364 NMOCFZTYHFNFEX-WSDLNYQXSA-N 532.608 2.967 30 10 KFEE NC(=S)NN=C1C[C@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@H]2CO[C@@H]1O2 575179006 PVVAXQAEUKPXFZ-PWRODBHTSA-N 533.643 2.523 30 10 KFEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)cc2)cc1 1084128116 YBOPHVNGPOIDBA-UHFFFAOYSA-N 583.700 2.896 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2nc[nH]n2)n[nH]1 1084630242 XSLXMBQPDOXJBM-UHFFFAOYSA-N 506.600 2.584 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1862558269 RKPMOOKRFHKFJK-JOCHJYFZSA-N 522.539 2.645 30 10 KFEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(c4ccccc4Cl)CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 1870064808 RNPOUGQHVGDHJJ-IBGZPJMESA-N 526.022 2.742 30 10 KFEE CCCCCCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CSc1nnnn1C 1870290706 DXAFDWDUWJKCPZ-UHFFFAOYSA-N 507.705 2.861 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)N(C)C[C@@H]3CCCO3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870298383 XVPPLXIFJHSUSA-KKSFZXQISA-N 514.648 2.730 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCNC(C)=O 1870324235 BBXXPCUJZNVCPX-UHFFFAOYSA-N 509.632 2.598 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2Cl)cn1CCN1CCOCC1 1870653753 UVNRNPSDBLTGSS-UHFFFAOYSA-N 515.054 2.703 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3ccc4c(c3)OCCO4)CC2=O)cc1 1874201005 PLEVUDBMKMDDPL-CMPFEXHJSA-N 509.588 2.935 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 1892001821 IEEQUZZZHNGENC-UHFFFAOYSA-N 510.041 2.781 30 10 KFEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1 2296934861 DBTSIRPAJZSMBP-QFIPXVFZSA-N 511.575 2.968 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(C(C)C)c3)n2)cc1 20910727 IZBIFWBKUWPDFR-SSDVNMTOSA-N 519.657 2.789 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc(OC)c1OC 104460325 GOIKYFQEHRXNPJ-LQKURTRISA-N 618.742 2.759 30 10 KFEE N#C[C@@H]1CN(C(=O)c2cc(I)cc(I)c2I)CCO1 701296135 BYJRXFBISKAKMX-MRVPVSSYSA-N 593.928 2.865 30 10 KFEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cn1 1084406896 BINDRJFBLLCQTG-UHFFFAOYSA-N 574.737 2.947 30 10 KFEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@H]1C 1848436628 QYBHRDHXPFVHKB-QHGQLEQESA-N 732.953 2.932 30 10 KFEE COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791744 DVNRUJGRVFXMTC-UHFFFAOYSA-N 670.800 2.592 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1 1862755566 DHEKHGAEDPJJBG-QHCPKHFHSA-N 509.515 2.667 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862759239 MRQALSKTIISWBE-HSZRJFAPSA-N 511.531 3.000 30 10 KFEE C=CCN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872274591 HQAWXTZCMAMJJJ-QHCPKHFHSA-N 501.609 2.941 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)CC1 1890969981 GMDJTBGTPASPDM-UHFFFAOYSA-N 544.762 2.902 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(OC)c1 2325921361 OTZRFUKGPLSYAX-IBGZPJMESA-N 509.588 2.959 30 10 KFEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 21320648 CONCDFVEKDSXLY-YSURURNPSA-N 508.377 2.757 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccn1 21324737 DRWXSNXKWXNTOO-SSDVNMTOSA-N 508.349 2.558 30 10 KFEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 104030614 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COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862686290 RLMGJIBMMBYCEQ-BXKMTCNYSA-N 514.550 2.504 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)c(F)c2)OC1(C)C 2267360598 VWLCOOXVWLUOOE-VQTJNVASSA-N 504.389 2.861 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2267363244 GKHBUZFDSRKBNM-IBGZPJMESA-N 504.389 2.814 30 10 KFEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2267374108 MPLMSEFOBSMEJX-ZIAGYGMSSA-N 504.505 2.677 30 10 KFEE COc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 2296553730 LRSRVHWDTQFOMU-XMMPIXPASA-N 524.570 2.619 30 10 KFEE COc1ccc(OC)c([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 2296923879 FAAHUKKLFCPOMQ-SANMLTNESA-N 532.597 2.952 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882036 QVJJEYVZHPKBNR-GJFKPFFXSA-N 534.590 2.907 30 10 KFEE COc1cccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1 102507521 ICULGDYKABEGRY-ZCCPQQFYSA-N 502.571 2.943 30 10 KFEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)cc1 104457538 UOSGLRPZGPZXQR-JVWAILMASA-N 588.716 2.814 30 10 KFEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CBr 118939070 FXNNNORODUZNGH-RNWIIZRUSA-N 513.400 2.842 30 10 KFEE CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(C(=O)/C=C\c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H]2CC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 255003815 AQMZWPIEUCVDAU-IEXRGSLKSA-N 842.800 2.740 30 10 KFEE 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]3CC[C@]21C)OC 1076222542 HILGGRLSUGSIMC-XRRLPZMKSA-N 533.662 2.877 30 10 KFEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1N 1084423504 TWASLDMJALUGBT-UHFFFAOYSA-N 562.726 2.640 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 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COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1Cl 252642184 ZJROBHXMMKSSGN-UHFFFAOYSA-N 554.007 2.872 30 10 KFEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)c2ccccc21 252666319 BCRWZOCBYBRYCK-OAQYLSRUSA-N 505.983 2.964 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H](CO)C2)CC1 1868782652 KWHPGOXXRTXEIO-FGCOXFRFSA-N 510.660 2.689 30 10 KFEE CC[C@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1-c1cc(OC)c(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O 1870156783 CRUFUGOOLOLQDE-QKKBWIMNSA-N 518.530 2.814 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1CCCN(C)C 1870696634 LPGBBVZJNYZMRO-UHFFFAOYSA-N 513.595 2.908 30 10 KFEE CCCCCCCCN=c1[nH]c(=N[C@@H](CO)Cc2ccccc2)[nH]c(=N[C@@H](CO)Cc2ccccc2)[nH]1 1871461791 DGVPJAILQSSACX-CLJLJLNGSA-N 506.695 2.941 30 10 KFEE CC1(C)OB(c2csc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2255943353 RQWQLDQBSZXPOQ-KPFFTGBYSA-N 504.439 2.735 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1COC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282313905 RFZDEEGHXJSSHA-GXTWGEPZSA-N 522.882 2.519 30 10 KFEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)s1 1084597105 WRMYZWXQUZCPSR-UHFFFAOYSA-N 510.627 2.589 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(-n4cnnn4)c3)C(=O)C[C@@H]1C)C2=O 1615248019 RKYKPCUKCXCXLW-OZFOYOCSSA-N 509.906 2.821 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1Cl 1862439671 DBARKCYGPZDPJT-QFIPXVFZSA-N 529.933 2.930 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862678390 MUYVRCJIAKODDW-JOCHJYFZSA-N 524.526 2.992 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(CC)nn2C 1865224685 JIMGPSHZFWRHAP-QHCPKHFHSA-N 500.603 2.986 30 10 KFEE CC[C@H](C)[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1 1869934428 HSPGFYGUSAIFPS-MBSDFSHPSA-N 513.664 2.850 30 10 KFEE COc1cc(/C=N/n2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc(OC)c1O 1874207732 UDJJYLHNOZREEQ-AUEPDCJTSA-N 506.382 2.814 30 10 KFEE COC(=O)CSc1nnc(CC(C)(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874439762 QWQYAEZVYMQZMF-PCLIKHOPSA-N 505.641 2.734 30 10 KFEE COc1ccc(-c2cn3c(CC(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)csc3n2)cc1 1891048488 PSUWHNGXONDUNU-UHFFFAOYSA-N 521.687 2.872 30 10 KFEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCN(c3cccc(C#N)c3)CC2)C4)c1 1892420891 GJIXQFNSCICJHZ-JOCHJYFZSA-N 511.611 2.976 30 10 KFEE C[C@@H]1C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496947 JNXISJBXABFGME-CABCVRRESA-N 501.480 2.650 30 10 KFEE CC[C@@H]1[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282832542 AOBKTLBTLBUKPR-GDBMZVCRSA-N 501.480 2.650 30 10 KFEE C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)c1ccnc2ccc(OC)cc12 2333311020 MSUIGQCAMSHQNO-GAKOWRTFSA-N 712.822 2.728 30 10 KFEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n1N 20911935 JSVFBHYIESKHRH-BRJLIKDPSA-N 510.628 2.690 30 10 KFEE CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)Cc1ccc(O)cc1 33954234 FWNXEHQYIWGYHB-DNRSQYFGSA-N 525.646 2.629 30 10 KFEE biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068101 SGERPHBPHKGMCB-MUUNZHRXSA-N 553.637 2.607 30 10 KFEE CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@]23CC[C@@](C)(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1 101089823 MVLBCJBSEYTQGF-IZZNHLLZSA-N 535.630 2.976 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254307037 DOHQNLYSYIRMOV-RUZDIDTESA-N 532.574 2.815 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 254736583 OWTWUTYIWKPQLV-RUZDIDTESA-N 534.590 2.907 30 10 KFEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O 504217475 PEPJAXXSCUKYOD-OQMDTCLFSA-N 563.688 2.694 30 10 KFEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526755488 CCXWGUSFAFJZCH-FQEVSTJZSA-N 540.466 2.639 30 10 KFEE CCCN(CCC(=O)OCC)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 1858987688 IOHSFRXABDKBFI-UHFFFAOYSA-N 514.604 2.594 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc(Cl)c1O 1862612924 SWYMAUIKTOSIIO-FQEVSTJZSA-N 502.907 2.540 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862648255 WICMDSDKXMLDOP-OAQYLSRUSA-N 502.495 2.575 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863926499 KSOQKHQGBQMXJG-QHCPKHFHSA-N 535.578 2.524 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226393 PBOSLTLDQWKVOS-QHCPKHFHSA-N 502.571 2.906 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@@H](CC(C)C)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928137 AXZXGVNBDYSMDG-JOCHJYFZSA-N 513.664 2.850 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2100796835 AVMZPPCZOWYNLC-UHFFFAOYSA-N 518.466 2.852 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2267363448 JIGBTJFSFAXQRE-GOSISDBHSA-N 504.389 2.814 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3N=Cc3ccc(O)c([N+](=O)[O-])c3)CC2=O)cc1 2325882408 BQAQJOUZNRGNKH-INIZCTEOSA-N 512.548 2.778 30 10 KFEE Cn1nc(Br)c(Br)c1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sn1 2364443297 MDXNVDQBRPTPOU-UHFFFAOYSA-N 506.029 2.631 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)cc3)n2N)cc1 20917623 IPYDIKKCMDJHRX-ZVHZXABRSA-N 516.653 2.508 30 10 KFEE C=CCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c2cc(Br)ccc21 100847170 HUHUCQRXWCWDRV-HNENSFHCSA-N 523.368 2.956 30 10 KFEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc1O 104438699 CMJCCHRYJGNJBJ-KPSZGOFPSA-N 534.609 2.531 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc(C)cc1 104446203 IMSBZFDNSKVPCF-OVVQPSECSA-N 542.691 2.616 30 10 KFEE CCOCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)cc1 526696723 MGJJIYBWPILGOF-UHFFFAOYSA-N 524.599 2.565 30 10 KFEE C#CC[C@@H](CO)NC(=O)c1cc(I)cc(I)c1I 717792979 FHPZFGHVPCRUGV-QMMMGPOBSA-N 580.929 2.614 30 10 KFEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cn1 1084267744 XWSDVQPWFAHMQF-UHFFFAOYSA-N 574.737 2.901 30 10 KFEE CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 1084534737 IYCUFRNCIIWYMO-UHFFFAOYSA-N 506.541 2.816 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863939023 KGYIHDKWTJXCSV-XMMPIXPASA-N 536.562 2.892 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864325445 KJQNBIUHZDADTH-QHCPKHFHSA-N 501.587 2.946 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c(=O)cc1CSc1nnnn1C 1870309324 RIZUNJDAONPMLG-UHFFFAOYSA-N 518.621 2.723 30 10 KFEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712498 HXTALJWXYAKJHJ-UHFFFAOYSA-N 513.687 2.897 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCc2ccc(Cl)cc2)nc1C 1872649464 ZOEZMWYKGSZFNJ-UHFFFAOYSA-N 505.940 2.707 30 10 KFEE C=C(CS(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2243416300 ILFZLGXPMSUPIN-UHFFFAOYSA-N 522.473 2.988 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@H]1C)C2=O 2297633239 BAGTVCNJJAIJMS-FCHGTLCGSA-N 610.063 2.520 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254833849 NNJDEWRYFOTARK-DEOSSOPVSA-N 543.601 2.626 30 10 KFEE O=C(CCCCCN1C[C@@H](O)[C@@H](O)C[C@@H]2N/C(=N/CCC[C@H](NC(=O)OCc3ccccc3)C(=O)O)N=C21)OCc1ccccc1 1848437715 UZXKXLXGAISBDI-LAJGZZDBSA-N 637.734 2.604 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684818 GTDPPBMZYAHICD-HSZRJFAPSA-N 527.505 2.806 30 10 KFEE COc1ccc(OC)c(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863000425 DADCJAJMUIWWPT-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863967137 GTYJFCXHOXNMBP-LJAQVGFWSA-N 666.709 2.783 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H](C)N3C(=O)c4cccnc4C3=O)sc2c1 1866240383 LZAOENPUMOZEFS-AWEZNQCLSA-N 511.585 2.677 30 10 KFEE CC[C@@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866868624 VYWKBFMVLVEGCZ-SQJMNOBHSA-N 545.687 2.773 30 10 KFEE N#Cc1c(NC(=O)COc2cn(CCCn3ccnc3)c(CSCCO)cc2=O)sc2c1CCC2 1870223581 BDGAAIHDPPCLLK-UHFFFAOYSA-N 513.645 2.800 30 10 KFEE N#Cc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc(N3CCN(c4ccccn4)CC3)n2)cc1 1871730374 AFFFHGMMQUGZMJ-UHFFFAOYSA-N 519.617 2.930 30 10 KFEE C=CCn1c(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873594865 DYBGFKUFBFFCJM-RUZDIDTESA-N 501.635 2.853 30 10 KFEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)CC1 1891743853 KAHIEUDOYMAODV-UHFFFAOYSA-N 515.603 2.816 30 10 KFEE 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513.576 2.722 30 10 KFEE CC(C)(C)OC(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21 2070389601 SPXNLNQWLORDDS-BKFWDETESA-N 553.697 2.623 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164494449 VMBVLPSIWLMVHK-XMMPIXPASA-N 536.456 2.800 30 10 KFEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282830624 XHOMPKNSFVCQDW-UONOGXRCSA-N 522.882 2.613 30 10 KFEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3N=Cc3ccc(O)c([N+](=O)[O-])c3)CC2=O)cc1 2325882409 BQAQJOUZNRGNKH-MRXNPFEDSA-N 512.548 2.778 30 10 KFEE CO[C@]1(C)C[C@]2(CO2)[C@H](O)[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@H]2C)O1 2333287863 XKSGIJNRMWHQIQ-WSZCOKEDSA-N 521.651 2.967 30 10 KFEE CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@@H]2CCCO2)cc1 100154263 VWRRDDBMUAHDNV-VXKWHMMOSA-N 519.664 2.963 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863937482 BWMIPBNRQCXXOI-ATIYNZHBSA-N 538.597 2.869 30 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501.480 2.699 30 10 KFEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 2297746257 NOQAKHCTENFNGH-QFIPXVFZSA-N 500.573 2.635 30 10 KFEE COc1ccc(Br)cc1C=NNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1cccc(C)c1 2327753842 AHRHKFITNVJDKB-KRWDZBQOSA-N 557.405 2.801 30 10 KFEE O=C(O)COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 33781257 NSMAPUKXKISFFI-CPHRPENTSA-N 505.350 2.863 30 10 KFEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)cc(OC)c1OC 58997360 RIOQVLNDPPSQRJ-ZVBGSRNCSA-N 503.497 2.621 30 10 KFEE CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC[C@H]2CCCO2)cc1 100154267 VWRRDDBMUAHDNV-YADHBBJMSA-N 519.664 2.963 30 10 KFEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)c1O 105379167 ROESNWJLQWPSFI-FSJBWODESA-N 533.636 2.773 30 10 KFEE CCN(CC)c1ccc([C@@H]2N(C(=O)C[N+](=O)NOC)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 585088890 IILCSUKUZDJNEI-CYFREDJKSA-N 504.633 2.606 30 10 KFEE 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C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(=N)O)[C@H](OC)/C=C\C=C(C)C(=O)NC(=CC1=O)C2=O 2080651950 AYUNIORJHRXIBJ-SSJWFMOKSA-N 585.698 2.952 30 10 KFEE Cc1nn(C)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2287640306 SCYBEUXHDZLULZ-UHFFFAOYSA-N 563.505 2.614 30 10 KFEE O=C(CSc1nnc([C@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 2330949151 VUUGRCJJVUGVPY-QGZVFWFLSA-N 514.520 2.693 30 10 KFEE COc1ccc(OC)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ncccn3)CC2)c1 14160464 WSXDGAGDHSOXRP-UHFFFAOYSA-N 507.624 2.888 30 10 KFEE CCOC(=O)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 22670844 RBVVKLINXIRQKB-UHFFFAOYSA-N 501.539 2.965 30 10 KFEE COc1ccc(CCNc2c(/C=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC 101097719 XMYCNHNNTDDFBI-ORWNMUSCSA-N 588.733 2.626 30 10 KFEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 575231480 ZPCCSZFPOXBNDL-QFIKPJLESA-N 885.102 2.896 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NC2CCCC2)n[nH]1 1084287791 OKSMONHXEYOOML-UHFFFAOYSA-N 509.640 2.732 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863981560 BWKFQJSUAQNCBK-MHZLTWQESA-N 587.620 2.595 30 10 KFEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)CC2)CC1=O 1872995017 SCZPCHRNTPFFFI-GOTSBHOMSA-N 526.678 2.928 30 10 KFEE COc1cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874208480 GVMRZRMYECGHRI-YMSFFTPVSA-N 511.604 2.787 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2329018014 LKGCHPZOTSJXNR-KRWDZBQOSA-N 511.564 2.794 30 10 KFEE COc1cccc2c1C(=Nc1ncnc3c1ncn3[C@@H]1C[C@@H](O)[C@@H](CO)O1)c1[nH]c(O)c3cc4c(c-2c13)OCO4 2333176166 UJUDOVXXLPFCGM-XYPHTWIQSA-N 542.508 2.541 30 10 KFEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCC2 20914788 QJPDNHYIERFMEI-AUEPDCJTSA-N 501.594 2.601 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862612655 PAKLYGTWDMHQHO-QFIPXVFZSA-N 530.961 2.736 30 10 KFEE CCCC[C@@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908149 FKXAZBKOBJXKNP-IZZNHLLZSA-N 537.686 2.795 30 10 KFEE CCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868794864 HEMWCAKAAJMGAW-BJKOFHAPSA-N 554.669 2.699 30 10 KFEE CCOc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccc(C)cc2)cc(Br)c1O 2327754094 NLOBBMCQPUDFAN-MRXNPFEDSA-N 587.431 2.897 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCCC2 20915495 DHEIHEXRPAKLFN-WYMPLXKRSA-N 515.621 2.991 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc([N+](=O)[O-])c1O 104036381 VRXSCFFHXPLGST-NUGSKGIGSA-N 588.657 2.935 30 10 KFEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O 253530228 PEPJAXXSCUKYOD-POXCVHBXSA-N 563.688 2.694 30 10 KFEE biogenic N#CCOC(=O)c1c(I)cc(I)c(N)c1I 390301478 CPMKZFZEPIZNGW-UHFFFAOYSA-N 553.863 2.763 30 10 KFEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N2C[C@H](O)C[C@@H]2C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536526 ZQLUAONXKBONOF-VNDKOVISSA-N 601.693 2.759 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3C[C@]4(C)CN(C)C[C@](C)(C3)C4O)C[C@H]1C)C2=O 1615248718 ZWWRAHBBCPPOBH-BQEBRFQPSA-N 505.011 2.798 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)cc1OC 1862571627 LLUDXKPUMJWWTB-QHCPKHFHSA-N 524.551 2.835 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)c1 1862708533 XUUONBVWQVHZOG-QHCPKHFHSA-N 512.559 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QWQYAEZVYMQZMF-UHFFFAOYSA-N 505.641 2.734 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2360584537 QNZPIJUDJUOKDZ-INIZCTEOSA-N 502.826 2.516 30 10 KFEE O=[N+]([O-])c1cc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)ccc1Cl 252619955 LUWMCZVCUYNAHC-UHFFFAOYSA-N 514.930 2.812 30 10 KFEE 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)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)C[C@]12C 253590560 ZVTVWDXRNMHGNY-VBNLBZQZSA-N 767.010 2.953 30 10 KFEE endogenous,in-man C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1OC 254813025 NEIWSRZRSPMGNG-AREMUKBSSA-N 564.616 2.916 30 10 KFEE CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@@](C)(O)[C@H]1OC(=O)C(C)C)Oc1ccccc1 504598723 YAAQYJCOIFNMKX-IUDHJOMSSA-N 644.622 2.881 30 10 KFEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=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(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC 575338448 DMUAPQTXSSNEDD-CGUASBKMSA-N 813.979 2.767 30 10 KFEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n1N 1084126540 JSVFBHYIESKHRH-UHFFFAOYSA-N 510.628 2.690 30 10 KFEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n[nH]2)cn1 1084232391 DWFDCOBNPVVJBV-UHFFFAOYSA-N 569.673 2.934 30 10 KFEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865723218 LBCRASJMWQEJAY-KRWDZBQOSA-N 519.986 2.817 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c(=O)cc1CN(C)CCO 1870325046 LDKFWGITASOPJG-UHFFFAOYSA-N 503.621 2.593 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1891902902 XWKQELJKIOEASH-KAYWLYCHSA-N 581.706 2.884 30 10 KFEE C[C@H](c1cc(B2OC(C)(C)C(C)(C)O2)cs1)N(C)S(=O)(=O)CCN1C(=O)c2ccccc2C1=O 2066525176 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537.525 2.965 30 10 KFEE C=CCN=c1nc(Nc2ccc(I)cc2)[nH]c(N2CCN(C(=O)OCC)CC2)n1 1871704538 WGWAOICIJKKIHB-UHFFFAOYSA-N 509.352 2.518 30 10 KFEE CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164490298 APFILAOHQAYYGV-DEOSSOPVSA-N 536.456 2.833 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncccc1B1OC(C)(C)C(C)(C)O1 2255696121 PNSVJVJRSAJHMG-UHFFFAOYSA-N 534.463 2.872 30 10 KFEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314462414 RUNKFNFRRQIWHL-UHFFFAOYSA-N 546.671 2.894 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2327909028 AUPHAGBAOAMRQJ-HNNXBMFYSA-N 504.569 2.934 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329056344 NYSKWVXNFJGULF-INIZCTEOSA-N 532.579 2.609 30 10 KFEE CCCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100997387 LZFFMBFEYYWQMA-TUVRHOMCSA-N 606.792 2.996 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075788 JOSJBKHXZOADIN-UVDDSOTQSA-N 609.701 2.766 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208072191 PNBHXJYCAZFLRZ-VQTJNVASSA-N 517.480 2.752 30 10 KFEE CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C[C@H]4O[C@H]4C=C[C@H](OC(=O)CC)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 725391291 PAPHTIBPBRLQET-BDLRXBBASA-N 872.015 2.549 30 10 KFEE CO[C@@H]1C[C@@H](C)CC2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@@H](C)[C@@H]1O)C2=O 1078028833 ZRACUXWBSYZVLW-ASFOOSBQSA-N 530.618 2.848 30 10 KFEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1083927931 WLBOLBHITDBLQE-UHFFFAOYSA-N 500.581 2.736 30 10 KFEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3nccs3)n2N)c(C)nn1-c1ccccc1 1084080854 XSWPXUKXSDTIFP-UHFFFAOYSA-N 525.668 2.966 30 10 KFEE Nn1c(NN=Cc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 1084349154 RLCREHBNOZKVQQ-UHFFFAOYSA-N 511.324 2.912 30 10 KFEE C=CCOC(=O)N[C@H](CCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O)C(=O)O 1616000746 WKXUTSPTUBMQHU-FGZHOGPDSA-N 527.599 2.868 30 10 KFEE CCOc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCC(OCC#CCN4CCN(CC)CC4)CC3)n2)cc1 1890694734 ZCEAVGOECKZRQL-XMMPIXPASA-N 535.689 2.519 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(Cn3nc(-c4cccnc4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891022717 VKEMFDAIRPYHMG-SVBPBHIXSA-N 528.638 2.729 30 10 KFEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 2296160175 DFLHEUULMFXPDC-QHCPKHFHSA-N 592.512 2.843 30 10 KFEE CO[C@]1(C)C[C@]2(CO2)[C@H](O)[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@@H](C)OC(C)=O)C[C@@H]2C)O1 2333287861 XKSGIJNRMWHQIQ-IJYQDHKUSA-N 521.651 2.967 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H](CCO)COCc3ccccc3)cc2Cl)OC1(C)C 2343583739 LEXAIDXGYSEFNC-INIZCTEOSA-N 501.863 2.947 30 10 KFEE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369895840 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CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866876545 IKWWQNNQSXBACJ-NHCUHLMSSA-N 517.677 2.986 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874211178 NAAIFFWQAXKNAB-VEDIRDOVSA-N 507.572 2.728 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874273092 ZAOMCICUJSPEQJ-SOAGAIGUSA-N 517.612 2.849 30 10 KFEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2267472487 QZLBNKYKOXAUCG-PKOBYXMFSA-N 521.470 2.661 30 10 KFEE C[C@@H]1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282494137 WWHNGTKRTDSGSL-CABCVRRESA-N 501.480 2.650 30 10 KFEE N#C[C@@](Cn1cnc(I)c1I)(NC1CC1)[C@@H]1CC1(F)F 2380212535 GTOHPVCYTDYUBN-KWQFWETISA-N 504.060 2.762 30 10 KFEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 101361450 PCXHEZDEITWTBS-UHFFFAOYSA-N 569.688 2.805 30 10 KFEE Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@@H]21 1565531774 LFVZVNRHLHUCRK-RVEZEEMKSA-N 538.029 2.651 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869042847 VTQVXPRVXBULND-ROUUACIJSA-N 507.458 2.923 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(CCC)CCC)cn1CCN1C(=O)CSC1=O 1870462314 BCDAOZQWBRQGLJ-UHFFFAOYSA-N 504.653 2.745 30 10 KFEE CCOc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc(Br)c1O 1873529152 NZPOVYWSJHIDPI-MFSHBQKOSA-N 505.778 2.569 30 10 KFEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](C)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639569 KADOLKXSZIQGGJ-XXVOVUPTSA-N 585.742 2.777 30 10 KFEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N 2314523566 ZATUQIFBRXRFMK-MRXNPFEDSA-N 532.644 2.705 30 10 KFEE CC(CO)(CO)NC(=O)COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100105760 NXVXGNGNEJCGPD-UHFFFAOYSA-N 509.259 2.991 30 10 KFEE Cn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 104445635 WIGBHWDMZXCJEB-OEAKJJBVSA-N 531.668 2.670 30 10 KFEE C=C(CC[C@@]12O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@H](C)C[C@H](C)CC)[C@@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 503897686 DFKDOZMCHOGOBR-LFYYHXKXSA-N 690.739 2.884 30 10 KFEE biogenic O=C(ON1C(=O)c2ccccc2C1=O)[C@@H]1CS(=O)(=O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 1772791363 RYAQWBKVIPMAJS-DEOSSOPVSA-N 546.557 2.789 30 10 KFEE O=C(ON1C(=O)c2ccccc2C1=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O 1772794451 LAFNOAHILLAHAV-XMMPIXPASA-N 546.557 2.789 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579016 KARYOUUZZAUROU-QHCPKHFHSA-N 525.514 2.908 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862601900 PYGZZALLIJAAOK-HSZRJFAPSA-N 512.559 2.719 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866808651 ZXEVDABWEZXXEQ-HHHXNRCGSA-N 576.631 2.972 30 10 KFEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O 1870108974 FNSFNDBEZKJNOQ-AWEZNQCLSA-N 553.919 2.626 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c(=O)cc1CN1CCC(O)CC1 1870587868 KHRQGCJVGCMDIS-UHFFFAOYSA-N 503.621 2.864 30 10 KFEE COc1ccc2nc(N3CCC(C(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)CC3)sc2c1 1890653296 RBUSBUXYOJFQGO-UHFFFAOYSA-N 525.719 2.780 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCC#CCN(C)Cc2ccccc2)cc1 1892035124 QMQSLVKIWPOFCS-XMMPIXPASA-N 512.632 2.660 30 10 KFEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247844501 COAURPOOXAZNBA-UHFFFAOYSA-N 512.416 2.913 30 10 KFEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)[nH]3)CC2)o1 20905509 NNMZWANXDHGVMB-AFUMVMLFSA-N 505.608 2.922 30 10 KFEE CC1(C)CC(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)CC(C)(C)N1 253569997 NAPNNRONCKOBBY-UFFVCSGVSA-N 505.561 2.585 30 10 KFEE 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CC(C)(C)OC(=O)N1CCCC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282505787 IZYUCZGWASYSGN-OAHLLOKOSA-N 501.480 2.651 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)C=Cc2ccc(C(=O)OC)cc2)cc1 2332198175 QOSBGJAHRKZWAO-UHFFFAOYSA-N 515.574 2.649 30 10 KFEE COc1ccc(OC[C@H](O)Cn2c(NN=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 254645254 LRDJWFHEOPQNIL-DGXJSKSASA-N 583.443 2.716 30 10 KFEE COc1ccc(-c2nnn(CCO)n2)cc1NC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1565538785 DGISYBYCWNOISI-WHDAMIPWSA-N 555.975 2.930 30 10 KFEE COC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)OC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1F 1615948541 NBYJGYWEIUNZIQ-PKKBDPGCSA-N 586.598 2.927 30 10 KFEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862466732 ZPGGTYICRSXUTJ-FQEVSTJZSA-N 507.421 2.923 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 1862609773 VFLZRYXIEOZLJG-QHCPKHFHSA-N 507.499 2.957 30 10 KFEE 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2.968 30 10 KFEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc(O)c3)n2N)cc1 1083911856 COCIRMNUFAZXIK-UHFFFAOYSA-N 552.642 2.984 30 10 KFEE N#Cc1cccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@H]32)c1 1614601962 QHPVOKVSOSCJQV-JIMJEQGWSA-N 528.657 2.829 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCCO)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874208848 QCFHIZZKRUFRHN-YMSFFTPVSA-N 511.604 2.787 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCc1nc(O)c2ccccc2n1 1874434404 CZDJLJMMCUJODM-KBKYJPHKSA-N 523.575 2.763 30 10 KFEE C=CCNC(=O)[C@@H](C)S(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882514895 OOSBHDBLDPJLHX-OPAMFIHVSA-N 514.600 2.862 30 10 KFEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(CC)CC4)CC3)n[nH]2)c1C 1890608202 XNGVJMAAEKYKHM-UHFFFAOYSA-N 507.683 2.728 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc2c(c1)OCCO2 2325881545 CUCPVYNCNWKWSW-KRWDZBQOSA-N 523.571 2.726 30 10 KFEE 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30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CCCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282408024 FALDEKXHZPSJPG-HNNXBMFYSA-N 501.480 2.651 30 10 KFEE CC1(C)OB(c2cc(F)cc(F)c2S(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282504583 RBIYLCJKTOAERO-UHFFFAOYSA-N 522.379 2.811 30 10 KFEE C=C1[C@@H]2C[C@@H]2[C@]2(C)[C@@H]1[C@H](OC(C)=O)C1=C(C)C(=O)O[C@]13C1=C4[C@](O)(C[C@@H]32)[C@@H]2C[C@@H]2[C@@]4(C)[C@@H](O)C(=O)C1=C(C)C(=O)OC 2333226483 FUWHPWXSVUDXDS-YTGFBXRVSA-N 576.642 2.509 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccncc3)n2)cc1 21082364 JWTMRABMQPTFQL-WKZBPUGBSA-N 502.626 2.843 30 10 KFEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(Br)cc2)[C@H](C#N)C(=O)N3)CC1 72444717 PKLFPKGOUZVUMH-JKSUJKDBSA-N 500.353 2.536 30 10 KFEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)s1 164819191 YABCBLBENHKOSU-QBROUFQSSA-N 623.338 2.641 30 10 KFEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n[nH]2)cn1 1084157502 BIGGLIUVQRCXBP-UHFFFAOYSA-N 573.636 2.764 30 10 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640.045 2.912 30 10 KFEE COc1ccc([N+](=O)[O-])cc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C#N)c2)cc1 1858678363 PYRMCNARKVWXQB-UHFFFAOYSA-N 509.500 2.915 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1C(=O)O 1865722411 QMOCPQPFGBTBEL-LJQANCHMSA-N 512.607 2.734 30 10 KFEE C=CCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871100179 OZNGGOABGRRHMY-UHFFFAOYSA-N 502.527 2.898 30 10 KFEE C=CCSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874340891 WSUIMKXDHXPNIR-XLKFHUSGSA-N 528.679 2.882 30 10 KFEE O=C(CSc1nnc(C(F)(F)F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874460368 UPQILHXUZXIYOU-KTZMUZOWSA-N 512.426 2.860 30 10 KFEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1C 2296935959 REUBWDBSDUTUJR-DEOSSOPVSA-N 525.602 2.961 30 10 KFEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068200 LMNHYHDAESPJBC-XIFFEERXSA-N 634.755 2.849 30 10 KFEE NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccccc2C(=O)NCc2ccccc2)C1=O 254705812 DIWGWWHBBSFAHX-UHFFFAOYSA-N 501.528 2.783 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)sc2c1CCC2 1083965872 PDXWXSMOZOGYSY-UHFFFAOYSA-N 532.652 2.514 30 10 KFEE C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 1554152695 CGEZVMDILAJSLM-HSZRJFAPSA-N 521.551 2.890 30 10 KFEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536595 JYOBYKXWDWDTOD-WKINKKTOSA-N 684.739 2.627 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC[C@@H]3CCCO3)cn2CCN(C)C)c(C#N)c(C)c1C 1870295526 AKARNJBSIDSMPX-NRFANRHFSA-N 513.664 2.568 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN1C[C@H](C)O[C@@H](C)C1 1870323831 IVTXLTUKHMOKPX-IRXDYDNUSA-N 514.648 2.700 30 10 KFEE N#Cc1c(NC(=O)COc2cn(CCCN3CCCC3=O)c(CN3CCCC3)cc2=O)sc2c1CCC2 1870324167 XSBFTPQXRKGVTM-UHFFFAOYSA-N 523.659 2.896 30 10 KFEE C=CCn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870653619 OYAGBLCTGXFWLL-UHFFFAOYSA-N 502.999 2.657 30 10 KFEE CCOc1c(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cccc1OC 1874199218 IXUZADCBFJJQOK-BMAFUFKNSA-N 524.603 2.674 30 10 KFEE COC(=O)[C@H](CCNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl)NC(=O)OC(C)(C)C 2281944168 QVGXJANLPLDWAO-ZDUSSCGKSA-N 502.826 2.887 30 10 KFEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 2297060363 RESUZFBYMDNZCC-QFIPXVFZSA-N 505.531 2.613 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327828321 YZNRBKRLWNSJFH-QGZVFWFLSA-N 500.625 2.664 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891613282 UJRWQHMYWPKUBI-LJAQVGFWSA-N 587.186 2.878 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ncnc4c3nnn4-c3cccc(F)c3)CC2)[C@@H]1c1ccc(C#N)cc1 1891918010 AVPWXMQJNJKRPZ-IZZNHLLZSA-N 585.669 2.964 30 10 KFEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267471884 WCJGZXHARVUEPN-UHFFFAOYSA-N 500.426 2.770 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)C1CN(C(=O)OC(C)(C)C)C1 2282827890 FZPHMHYRBROZMH-JGCGQSQUSA-N 520.504 2.762 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2296502715 FVSKZZLXWHSKAD-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327828319 YZNRBKRLWNSJFH-KRWDZBQOSA-N 500.625 2.664 30 10 KFEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2N)cc1 20917611 UINMAEMAZJOELJ-ZMOGYAJESA-N 516.653 2.554 30 10 KFEE COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccc(Br)cc43)NC2=O)cc1 39843500 HKWSORJVDTWSEW-OAHLLOKOSA-N 502.350 2.730 30 10 KFEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(OCC(=O)NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O)ccc4[C@@H]3CC[C@@]21C 1082549258 BABHKAJNSUYLSN-LLTLXMFSSA-N 610.796 2.598 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157831 VWFLJCDBGMTOQK-SANMLTNESA-N 594.642 2.924 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862462097 UTDPHPHXXVJPDN-QFIPXVFZSA-N 504.461 2.786 30 10 KFEE N#Cc1ccc(COc2cn(C[C@H](c3ccccc3)N3CCCC3)c(CN(CCO)CCO)cc2=O)cc1 1870349824 FEBLQIXUAVHPLG-MUUNZHRXSA-N 516.642 2.923 30 10 KFEE CCCCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(C(C)=O)CC1 1870359476 VDXCWXNGCQXWRC-UHFFFAOYSA-N 506.688 2.531 30 10 KFEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)NC2CCCCC2)ccc1OCCN1CCOCC1 1874531333 DQGDQYSITJSSDI-YZSQISJMSA-N 516.668 2.729 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(CN(C)S(=O)(=O)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1891803307 MRUDQFVCAVJZBO-BJKOFHAPSA-N 518.705 2.614 30 10 KFEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 1892020328 CMWBZEKPPZQEMR-UHFFFAOYSA-N 541.655 2.828 30 10 KFEE C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2010343085 PURHWQWVCKIMNE-VIFPVBQESA-N 556.142 2.849 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2247880430 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C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)sc2c1 1866060858 BPYKHZVHMDJHRK-UHFFFAOYSA-N 516.605 2.673 30 10 KFEE C=CCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1871025285 BCTUOCRCFYIDAT-UHFFFAOYSA-N 511.652 2.561 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)[C@H]1c1ccc(C#N)cc1 1891918039 CJPHWALLFLXVNO-FTJBHMTQSA-N 585.669 2.964 30 10 KFEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2267717403 CQDKFRWFEOZAMI-GFCCVEGCSA-N 500.370 2.781 30 10 KFEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2337297130 ROVRMEOUMMTYNQ-OAQYLSRUSA-N 539.486 2.571 30 10 KFEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1cccnc1 20837183 MDVAOUKWLWJMHL-MFKUBSTISA-N 500.610 2.551 30 10 KFEE C=CCOc1c(Br)cc([C@H]2N=c3ccccc3=C3C(=O)N=C(SC)NN32)cc1OCC 588225508 PXHARUOKUFTALT-FQEVSTJZSA-N 501.406 2.919 30 10 KFEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1nccs1 1084548764 AIQGZJVVWMAEFN-UHFFFAOYSA-N 548.246 2.856 30 10 KFEE O=[N+]([O-])c1ccc(N2CCCCC2)c(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1 1084595480 CJXXOAHXPCXPNJ-UHFFFAOYSA-N 518.552 2.960 30 10 KFEE CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862617040 XMNRBTLBPDLFKR-RUZDIDTESA-N 524.570 2.776 30 10 KFEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866909396 QJABLUPXXFWLSH-XRKRLSELSA-N 587.702 2.553 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2CCCN(C)C)c(C#N)c(C)c1C 1870309800 GJNJWQKYTGEEHH-UHFFFAOYSA-N 513.664 2.522 30 10 KFEE C=C(C)CN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872271659 RZSHWLBHYGUQPW-LJQANCHMSA-N 501.609 2.941 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874341936 WIVXZPQUPKODIX-BIXBROTJSA-N 519.624 2.956 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC[S@](=O)(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282331137 KARPNTJKMMTOQP-ORCIVFGKSA-N 520.504 2.749 30 10 KFEE COc1ccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2297062068 IZHYBQVRBMNUCI-SANMLTNESA-N 532.597 2.952 30 10 KFEE CCCN(CCC)C(=O)CSc1nnc(C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321178232 MCFNFBWWTFMEOB-UHFFFAOYSA-N 518.684 2.929 30 10 KFEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2362452459 PAVYIRQGQJMJGR-UHFFFAOYSA-N 563.505 2.649 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(O)c3)n2)cc1 20906548 PPYQWAACZKRAKP-LPYMAVHISA-N 503.610 2.718 30 10 KFEE COc1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)c(OC)c1 72461154 OBWCMEDSHMFLKY-LAUBAEHRSA-N 503.515 2.784 30 10 KFEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2ccccc2OC)n1N 1083944739 NCWGWRRYWAXATA-UHFFFAOYSA-N 506.386 2.948 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1 1084082082 HESRMDFCCMDVCL-UHFFFAOYSA-N 575.655 2.719 30 10 KFEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 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C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC 100877283 IBLOENNPINVDSZ-LWUPDDLQSA-N 565.604 2.906 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NCc3ccc(Cl)c(Cl)c3)n2N)cc1 1084434916 SKSYLVWUFMNVLR-UHFFFAOYSA-N 508.391 2.940 30 10 KFEE N#Cc1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@H]3C2)cn1 1615697053 WFBKKHMMVQJGRL-XZWHSSHBSA-N 597.672 2.819 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)c1 1863865133 GIDPZDVMIHAMBR-XMMPIXPASA-N 538.578 2.878 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864326217 WRKWRUBYEOYVLS-QGZVFWFLSA-N 507.513 2.824 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867485835 AATDPNVRVWLXGM-WDNCENIBSA-N 538.560 2.786 30 10 KFEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc(C)c(Cl)c2)[nH]1 1871490996 ZQPXUTYWRQHXGB-UHFFFAOYSA-N 500.028 2.859 30 10 KFEE 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511.575 2.595 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862744998 ZCASHBKQWNJDBR-NRFANRHFSA-N 512.475 2.509 30 10 KFEE COc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)CC2=O)cc1 1870110684 DLJNFFZMBPLFHW-OAHLLOKOSA-N 508.922 2.718 30 10 KFEE CCCCc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc4c(c3)C(=O)N(C)C4=O)CC2=O)cc1 1870148704 AHQXIEWBIPJKQJ-KRWDZBQOSA-N 511.542 2.699 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267375991 PEQKXSSBQAHIDF-WAJSEHEASA-N 506.477 2.501 30 10 KFEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2267527346 GCMKSWJLHBPMSU-MSOLQXFVSA-N 501.414 2.564 30 10 KFEE Cc1nn(C)c(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1 2282558069 DWVIQYWHVHPPOB-MRXNPFEDSA-N 510.322 2.615 30 10 KFEE COc1ccc(NC(=S)/N=C(/NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c(OC)c1 104079946 LTXGHWFRHAUJMD-UHFFFAOYSA-N 543.675 2.755 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 105375374 NODZOMDBBLNMLU-LVCXCXRVSA-N 532.608 2.967 30 10 KFEE CN[C@@H](C#N)COc1c(I)cc(I)cc1I 402331161 UHSUICYXJYQPFI-ZETCQYMHSA-N 553.907 2.991 30 10 KFEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1cccnc1 1084384346 DRWCINTWZRZYBY-UHFFFAOYSA-N 503.599 2.602 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862610541 NTGUCYJHPNMSNY-QFIPXVFZSA-N 506.471 2.937 30 10 KFEE C[C@H](C(=O)O)N(CCC#N)C(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1866309285 XPGCMKXXENKWRA-ZCFIWIBFSA-N 832.896 2.916 30 10 KFEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867608367 YSFZMVDEHSEROF-DNQXCXABSA-N 506.584 2.794 30 10 KFEE CCc1cccc(C)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)CC1=O 1870151428 WLDCFBULSDYBRK-OAQYLSRUSA-N 512.618 2.753 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCN(CC)CC)c(CN(C)C)cc2=O)nc1C 1870323190 KVRZCJJSXOCRIR-UHFFFAOYSA-N 519.668 2.767 30 10 KFEE CCCCCCCCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN(CCO)CCO 1870641980 ZFNJSLVUXWCOTN-UHFFFAOYSA-N 517.667 2.699 30 10 KFEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/n1cnnc1SCC(=O)NC1CCCCC1 1873504634 FBAXQPSDICGOED-OPEKNORGSA-N 500.581 2.986 30 10 KFEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)CC1 1891835153 IUKQZVVRFCHIEB-UHFFFAOYSA-N 529.630 2.811 30 10 KFEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)c(OC)c1 111272321 GFGGDUCHMDSPKE-MYXKAAJQSA-N 544.626 2.947 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1 253578012 XTTOBHJOYODLIB-WGOQTCKBSA-N 589.748 2.788 30 10 KFEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084076885 QXILSDUZWLYWFB-UHFFFAOYSA-N 590.644 2.779 30 10 KFEE O=C(CSc1n[nH]c(NN=C/C=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084505360 AOMQTBAHRKKXGV-UJNSYKDASA-N 527.632 2.668 30 10 KFEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1614466828 RKAXLDHTTPHZOB-QVSXFSBVSA-N 513.635 2.521 30 10 KFEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1OCC(N)=O 1615248903 PTFGOYATYQYLBB-YIOVHWMGSA-N 638.033 2.742 30 10 KFEE COC(=O)c1ccccc1OC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 1859008730 ZSUQPIIPGOZLBT-UHFFFAOYSA-N 507.524 2.795 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223641 BBESZMWDPBPGSD-XMMPIXPASA-N 519.602 2.957 30 10 KFEE CN1CCN(c2ccc(NC(=O)[C@@H](Cc3ccc(F)cc3)N=C3NS(=O)(=O)c4ccccc43)cc2)CC1 1869928589 RDVKKOIRPVFCSN-XMMPIXPASA-N 521.618 2.866 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)/C=C/c2ccc(OCC)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 1870002544 OJLICQBRMRNQNV-JARZOMNASA-N 501.609 2.875 30 10 KFEE COc1ccc(OC)c(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n(C)n2)c1 1890639303 ANRVECJBEHYUTJ-UHFFFAOYSA-N 523.678 2.755 30 10 KFEE 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1858634219 JWXTZZLBONVKDV-FQEVSTJZSA-N 527.643 2.801 30 10 KFEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(c3ccccc3C#N)C2=O)cc1 1862868651 DSKANJYDCPDJLU-UHFFFAOYSA-N 531.506 2.688 30 10 KFEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866801434 XLHROWCTZBZNPM-HSZRJFAPSA-N 537.594 2.811 30 10 KFEE CCCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccccc1C#N 1866910018 VQCIJRMKFSULLL-RSXGOPAZSA-N 537.686 2.795 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867485834 AATDPNVRVWLXGM-MUEKUWCCSA-N 538.560 2.786 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870587340 MUEMCNRIZKIZQF-HZPDHXFCSA-N 504.609 2.603 30 10 KFEE CCCc1nnc(SCC(=O)N(CC)CC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874504160 JDTDUKMXRLCHOI-NLRVBDNBSA-N 518.684 2.793 30 10 KFEE COCC[C@H](CNS(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282842109 STRCHSBRCVRFIO-OAHLLOKOSA-N 504.480 2.564 30 10 KFEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(C=NN2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H]1C)C4=O 2333276795 KMMWXQUVSZKIMQ-ZJMXVLTPSA-N 778.900 2.663 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1 102557483 GHXVADICSBHRLC-RKKARLDVSA-N 502.589 2.881 30 10 KFEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 103097881 DLRHUVIKHARJPU-SADKCHQCSA-N 501.605 2.921 30 10 KFEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1N 104456820 KTVJUJSMQMDYCW-MZJWZYIUSA-N 588.764 2.984 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633220 ICARBYGBKDFJLL-JOCHJYFZSA-N 509.471 2.620 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863929059 TVPOLKLZPZHPEA-XMMPIXPASA-N 567.620 2.763 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1864317728 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CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282836067 FIWUSOZLEMPHHZ-KBPBESRZSA-N 522.882 2.661 30 10 KFEE COCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331612166 LITHSFKWUMEBOG-OAHLLOKOSA-N 512.548 2.956 30 10 KFEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nc(SCC(=O)N2CCN(Cc3nnc(C(C)C)o3)CC2)n[nH]1 20905184 RJKIUNUTMUXOIK-BHGWPJFGSA-N 529.675 2.588 30 10 KFEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068554 HMPUOYVEDRNVOD-YTTGMZPUSA-N 622.744 2.683 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215683178 PNBHXJYCAZFLRZ-UXHICEINSA-N 517.480 2.752 30 10 KFEE O=C(N=c1sc2nc3ccccc3nc2n1N(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F 254439647 ULFAZDRWXVEJKQ-UHFFFAOYSA-N 505.278 2.751 30 10 KFEE COCCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4Cl)s3)n2N)cn1 1084623290 NEUJBSPPBOTCDQ-UHFFFAOYSA-N 580.125 2.809 30 10 KFEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C#N)cc2C1=O 1866608600 ISDMSUPDJDPZFE-AREMUKBSSA-N 539.592 2.791 30 10 KFEE COCCN(CCOC)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868783468 RMEASAKXQAWHGS-RPWUZVMVSA-N 528.675 2.579 30 10 KFEE COCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870298094 PJHBBWDRNGRGPF-OAQYLSRUSA-N 514.648 2.995 30 10 KFEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 1874338813 YWUDZJSHEBLSJG-APYSBUGJSA-N 526.619 2.903 30 10 KFEE C[C@@H](NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2066550495 RCTPBEFXAXPTHZ-OAHLLOKOSA-N 504.439 2.714 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(F)F 2282340681 ISSUPCUWXQNJDY-AWEZNQCLSA-N 508.418 2.970 30 10 KFEE CCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282488623 AGQKPCQBAUBYKN-UHFFFAOYSA-N 501.480 2.603 30 10 KFEE COc1cc(NC(=S)/N=C(/NCCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc(OC)c1OC 14158333 IRHUPFRUNHGRCU-UHFFFAOYSA-N 517.656 2.596 30 10 KFEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1OC 104164695 JTVXEPSKXDQSOM-MZJWZYIUSA-N 552.617 2.918 30 10 KFEE Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4ccccc4OCc4ccccc4Cl)n3)[nH]c2n(C)c1=O 1084625422 UCFUFHOXGDEKCX-UHFFFAOYSA-N 537.993 2.908 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C[C@H]1C)C2=O 1615245927 JXYAZFXPIZBWSD-SSINHNECSA-N 555.931 2.720 30 10 KFEE C=CCn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875230406 YGTCXDSQWDPZFU-UHFFFAOYSA-N 503.651 2.710 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@H](COc3cc(C(N)=O)ccn3)C2)[C@H]1c1ccc(C#N)cc1 1891353147 LOYPOLCWZCHFAL-OWAUWMPXSA-N 521.643 2.763 30 10 KFEE Cc1nc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)s1 2267170011 PPKNZYMKLSJFSY-GOSISDBHSA-N 501.414 2.518 30 10 KFEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297681275 XQSIZZYMZMLQIG-FDQPTNEJSA-N 516.635 2.688 30 10 KFEE CNC(=O)[C@]12C[C@@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@@H](O)[C@@H]2O 2333109906 LYLLLJJYBWLGHW-JGCLDORISA-N 564.980 2.799 30 10 KFEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@]12C(=O)N(C)c1ccccc12 101068532 GTNTXQLSCRVSKI-GDLZYMKVSA-N 566.680 2.522 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)n2N)cn1 253565585 HXIXDOPYEACXAR-LIMNOBDPSA-N 580.125 2.809 30 10 KFEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1cccc([N+](=O)[O-])c1 253571884 PMSFEWHINHPTKV-UHFFFAOYSA-N 557.658 2.706 30 10 KFEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1083973140 CREFUGLDRSPULD-UHFFFAOYSA-N 543.631 2.553 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C(=O)OC)cc3)n2)cc1 1084585911 ANQJOBDRKOCPKI-OAHLLOKOSA-N 545.647 2.845 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(=O)c(OCc4ccccc4)co3)CC2)CC1 1891306582 YTTHIZOTBXYWOD-UHFFFAOYSA-N 507.631 2.869 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)O)cc1 2327808820 KYRXSECSEPTBEM-GOSISDBHSA-N 500.625 2.933 30 10 KFEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])n2)c(OC)c1 59040010 CBTCLDCGSOZKCZ-ZVBGSRNCSA-N 503.497 2.621 30 10 KFEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1ccc(OC)c(OC)c1 102042277 SHFWULMBJZOFNB-RUZDIDTESA-N 542.658 2.846 30 10 KFEE CON[N+](=O)CC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 585088952 QAATXPSOZODTAE-HSZRJFAPSA-N 512.524 2.989 30 10 KFEE CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3cccc(S(C)(=O)=O)c3)CC2)c(C#N)c1C 585162373 ZFPCZLAUYBYWOD-UHFFFAOYSA-N 539.657 2.548 30 10 KFEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@H]3O)c2NC1=O 936070067 DGGZCXUXASNDAC-MNKLZDDNSA-N 844.270 2.804 30 10 KFEE in-vitro C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc5nc(O)oc5c4)CC3)c2C#N)C1 1858632362 IFMMXEOGQMWMTF-CQSZACIVSA-N 515.617 2.536 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568447 PEILPWYDMNOFKX-QHCPKHFHSA-N 522.514 2.539 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1c(OCc2ccccc2)ccc2ccccc12 1865722493 SRZDIMCBWUFHCZ-QHCPKHFHSA-N 524.577 2.813 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874336260 AMTXJMJYISWCAY-FLKNIFQJSA-N 518.640 2.529 30 10 KFEE CC[C@@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(C)CO1 2080663834 IOXDOSHCFWVDNA-XSPGWOCISA-N 719.924 2.584 30 10 KFEE CCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2297747026 WDRGODIXEQAUIA-WRHNGFHOSA-N 504.539 2.969 30 10 KFEE CCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461601 LUSRQFUWHWGNOX-MRXNPFEDSA-N 520.702 2.673 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cn1 59914090 RIKSRJKPVBWLBZ-HCBMXOAHSA-N 517.925 2.684 30 10 KFEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 100902282 UFRWZVQOHIPGJA-HAHDFKILSA-N 553.710 2.573 30 10 KFEE CCN1C(=O)[C@@]2(/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102604888 DLLJWVPXJSEYJF-LJOLIVRLSA-N 501.539 2.707 30 10 KFEE COC(=O)c1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(C(=O)OC)c1 150432566 QPUQMZXCQXQRQL-RUZDIDTESA-N 647.714 2.816 30 10 KFEE O=C1C=C2O[C@H](c3ccc(O)cc3)[C@@]3(O)C(=O)c4c(O)cc(O)cc4O[C@@]23C2=C1C[C@H](O)[C@@H](c1ccc(O)cc1)O2 238781569 JTLAASAWWOBQSW-LXOKDWSYSA-N 558.495 2.569 30 10 KFEE COc1ccc2c3c1O[C@@H]1[C@@]4(OC)C=C[C@@]5([C@@H](C2)N(C)CC[C@]315)[C@H]1[C@@H]4C(OS(=O)(=O)c2ccc(C)cc2)=CS1(=O)=O 504218860 DCZYXTFPZNWWQB-PPXSQESDSA-N 597.711 2.878 30 10 KFEE biogenic COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1 1084056403 WIMYQTUEYBDQBP-UHFFFAOYSA-N 523.569 2.718 30 10 KFEE COc1cc([C@@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-] 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CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[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@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C 2069571102 OHGFKHHCPIGSKE-RONVQJJKSA-N 778.933 2.792 30 10 KFEE CN(C(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)[C@H]1CCN(C(=O)OCc2ccccc2)C1 2267179960 ASUWZNXMGULGPI-KRWDZBQOSA-N 502.808 2.856 30 10 KFEE CC1(C)OB(c2sccc2CS(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282506824 XZGXOMJADLVTGF-FQEVSTJZSA-N 536.481 2.504 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C 2296103077 OGJAXFSYDLISIK-OAQYLSRUSA-N 501.967 2.825 30 10 KFEE COCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331273630 VMPXIUVGYCWORO-UHFFFAOYSA-N 524.397 2.827 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100992303 QOXWAPIGKAJIRK-KGENOOAVSA-N 537.667 2.564 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc1 1084346826 XVRYIIZRICXEIN-UHFFFAOYSA-N 504.370 2.718 30 10 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512.890 2.880 30 10 KFEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075846 IXVYBDGGRURCGU-XIFFEERXSA-N 634.755 2.849 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 253566334 IUPJCGKYKYQSDI-OGLMXYFKSA-N 624.753 2.563 30 10 KFEE CCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=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(=O)CC)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H]1OC 616584550 DMUAPQTXSSNEDD-HWSIPZIBSA-N 813.979 2.767 30 10 KFEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 1775963424 ZPCCSZFPOXBNDL-LRQUAFCSSA-N 885.102 2.896 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)c2ccccc2)cc1 1867499577 PIICWMSQLSGQSD-DPSWKAHMSA-N 524.533 2.916 30 10 KFEE 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COCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc(Br)cc(OC)c1O 1874500819 BOLZYLBHQPYCHR-GZIVZEMBSA-N 510.370 2.785 30 10 KFEE N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)CC1 1892229242 AMJXDEJDUWQVIS-FQEVSTJZSA-N 518.437 2.608 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2247858196 LMDNIKNLOBXEGJ-UHFFFAOYSA-N 520.436 2.529 30 10 KFEE COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296124610 KYFQSNGWTWOCPM-NRFANRHFSA-N 529.387 2.990 30 10 KFEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1C(F)(F)F 20840221 WMBQGIIOSIJHKI-UHFFFAOYSA-N 505.544 2.625 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCC2 1083900061 MZYOAJWAIOSQFC-UHFFFAOYSA-N 575.673 2.921 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccccc2Cl)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862440717 PXHLLIFUHMWVPN-HXUWFJFHSA-N 501.879 2.734 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855727 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KFEE COc1cccc2c1/C(=N/c1ncnc3c1ncn3[C@@H]1C[C@H](O)[C@H](CO)O1)c1[nH]c(O)c3cc4c(c-2c13)OCO4 104944847 UJUDOVXXLPFCGM-SRZITYRKSA-N 542.508 2.541 30 10 KFEE CC(C)(O)/C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 255267983 SRPHMISUTWFFKJ-XVWDTMJOSA-N 516.675 2.929 30 10 KFEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)NCc2ccc(C)cc2)n1N 1084154116 ZWUBHWLFPJYIQV-UHFFFAOYSA-N 504.414 2.926 30 10 KFEE COCCCn1c(O)c(C(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 1614800432 NDHGJRDNUHWVSM-YBFXNURJSA-N 513.597 2.863 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865728486 GMJZDNYKADRGCN-FSEXZHDUSA-N 520.630 2.771 30 10 KFEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O 1870108975 FNSFNDBEZKJNOQ-CQSZACIVSA-N 553.919 2.626 30 10 KFEE CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N(CC)CC)cc(Br)c1O 1874430930 FHPGODZDBYGLEK-AUEPDCJTSA-N 527.445 2.624 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)CC1 1891306132 XXPIOTNWEOPUAH-RUZDIDTESA-N 589.766 2.656 30 10 KFEE CCN=c1cc(C)nc(N2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)[nH]1 1891551137 SMMICNWWZQZKHN-UHFFFAOYSA-N 506.636 2.792 30 10 KFEE CCn1c(N2CCC[C@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462050 PBWIAZHKASZIIK-HOCLYGCPSA-N 520.702 2.673 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2329014314 CZAHNGPEEPZKCA-MRXNPFEDSA-N 527.632 2.843 30 10 KFEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OC(C)=O 2332148861 LVPIDIAHHAKGKX-UHFFFAOYSA-N 520.458 2.559 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068328 XAFMAIATSCOQQX-UVDDSOTQSA-N 609.701 2.766 30 10 KFEE 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]3CC[C@@]21C)OC 118926757 HILGGRLSUGSIMC-IMOYXPSTSA-N 533.662 2.877 30 10 KFEE COc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 1614474474 VRIVRPHVJICXEY-XOTHHPKNSA-N 610.019 2.903 30 10 KFEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862636230 BQRWMFVJJWWXGP-RUZDIDTESA-N 522.554 2.899 30 10 KFEE COc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 1863160000 HRRCHZRLNFWHAL-UHFFFAOYSA-N 532.578 2.658 30 10 KFEE N#Cc1cccc(NC2=C(c3ccc(F)cc3F)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863314217 KGUPAXLXPMWMIZ-UHFFFAOYSA-N 508.506 2.919 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865721742 AOJJZSPXWWRVJU-IBGZPJMESA-N 513.595 2.944 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739084 RABQABCFNXKDLW-JOCHJYFZSA-N 518.607 2.935 30 10 KFEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2267710022 MJFKDUBXAKHALK-UHFFFAOYSA-N 504.389 2.766 30 10 KFEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 33709902 RACPGIGMSADGHZ-PXGAOIJESA-N 504.591 2.751 30 10 KFEE CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OC[C@@H]2CCCO2)cc1 100154264 VWRRDDBMUAHDNV-FCHUYYIVSA-N 519.664 2.963 30 10 KFEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 101783013 HIWYAHVIFFHTMY-IZHYLOQSSA-N 504.678 2.841 30 10 KFEE CN(CCO)c1ccc(C=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1 254010555 JLJROIXJDZGXLO-UHFFFAOYSA-N 513.532 2.968 30 10 KFEE CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)cc3)[C@@H](OC(C)=O)[C@@H]2CC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 257350861 AQMZWPIEUCVDAU-CAAFDKLSSA-N 842.800 2.740 30 10 KFEE C=C(CC[C@@]12O[C@H](C(=O)O)[C@](O)(C(=O)O)[C@@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@H](C)C[C@H](C)CC)[C@@H]2O)[C@H](OC(C)=O)[C@H](C)Cc1ccccc1 306146256 DFKDOZMCHOGOBR-IDIZGDQASA-N 690.739 2.884 30 10 KFEE biogenic 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LZDUGXRRNVQESF-ODCIPOBUSA-N 500.338 2.628 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 254307063 DNUKWTKPHHFBQB-XMMPIXPASA-N 506.580 2.990 30 10 KFEE 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)NCc1cccc2c1OCO2 504230566 BLVQLEYJEAAYBR-LHNAAHRKSA-N 593.673 2.934 30 10 KFEE CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N([C@H](C=O)CCCCN)[C@@H](Cc1ccccc1)C(N)=O 585672224 REJMABUUMIYLBW-GVAUOCQISA-N 524.662 2.744 30 10 KFEE COc1cc2nc(C)n(CCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@]4(C)C3=O)c(=O)c2cc1OC 1075952334 IQURZTOZBZPVPD-JQZZXDSCSA-N 589.601 2.894 30 10 KFEE CCOc1ccc2nc(NC(=O)CSc3nnc(NN=Cc4ccc(C(=O)OC)cc4)n3N)sc2c1 1084248877 SAALWKFCEOHZMW-UHFFFAOYSA-N 526.604 2.964 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n[nH]1 1084519918 AQHCMVFJIYPDIJ-UHFFFAOYSA-N 583.700 2.978 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1862558459 UVINWWYHMPEDDE-OAQYLSRUSA-N 508.512 2.603 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862577323 OOOLAWSGWWFWDF-QFIPXVFZSA-N 509.515 2.971 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862759596 VKDFPGHYDHSADS-OAQYLSRUSA-N 512.475 2.509 30 10 KFEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863932285 MRDUKUUCWJBPAH-SANMLTNESA-N 539.629 2.993 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863971724 CBUXMYCCYMIFRL-AREMUKBSSA-N 582.610 2.955 30 10 KFEE C=CCn1c(C(=O)NCCCn2ccnc2)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873595527 HINMBFKYOXEZLL-UHFFFAOYSA-N 515.578 2.869 30 10 KFEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2-c2ccccc2Cl)ccc1OCCN1CCOCC1 1874366759 SHMZTFUGKKFDQB-JFLMPSFJSA-N 531.038 2.778 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OCC(=O)O 2314609667 VVOLJEQRLLTSDT-LZPKFASSSA-N 525.554 2.812 30 10 KFEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3c(O)ccc4ccccc34)n2)cc1 1084352248 FVYNDCFGJJMNNW-UHFFFAOYSA-N 511.589 2.878 30 10 KFEE 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](C(=O)O)[C@H](O)c1ccccc1 1565535710 ATBUFJDZMRCVPQ-GKBJNQOJSA-N 623.699 2.624 30 10 KFEE COC(=O)N[C@@]1(C(=O)N2CCC[C@H]2c2nc(C#CC#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@]5(NC(=O)OC)CCOC5)[nH]4)cc3)c[nH]2)CCOC1 1857624678 OYMTWFUGBITXLY-XMOPVLLLSA-N 738.802 2.560 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCO)cc(Br)c1O 1862614978 HRKPCRBHAWLGEQ-LJQANCHMSA-N 520.332 2.895 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862617408 ZAANNWPQMUUWAH-WLRWDXFRSA-N 520.332 2.894 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCCC)c(OCC)c1 1865728566 HNPZTBVANVTZEW-NRFANRHFSA-N 524.618 2.557 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(Cc2ccccc2)C(C)C)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865732525 NRYUKXZOUGCFMR-QFIPXVFZSA-N 516.598 2.781 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN3CCC(C)CC3)cc2=O)nc1C 1870323407 PJRZFHNQKXIXOB-UHFFFAOYSA-N 518.636 2.852 30 10 KFEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2267371041 UVZMDZDHLINDRT-LBPRGKRZSA-N 500.370 2.781 30 10 KFEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(F)cc2)cc1 2297059856 NBKUHIUUFPUTDN-HSZRJFAPSA-N 515.607 2.984 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2325881596 BFCYTILTDIXKEF-INIZCTEOSA-N 510.532 2.863 30 10 KFEE COc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)cc(OC)c1O 2328261575 CPXSQABPJOYNRQ-UHFFFAOYSA-N 522.381 2.802 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2C(=O)O)CC1=O 2329018212 YWCFMSPHCFMVPN-QGZVFWFLSA-N 510.576 2.584 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(C(C)C)c3C)n2)cc1 20905105 UNTPIIKFDHTXJV-SSDVNMTOSA-N 519.657 2.674 30 10 KFEE 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(=O)CCC 248294172 VSVGCPKEFVFBTE-OABKYSLQSA-N 531.731 2.706 30 10 KFEE in-vitro C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 257350917 AYUNIORJHRXIBJ-CUJAENFDSA-N 585.698 2.538 30 10 KFEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1O 504217473 PEPJAXXSCUKYOD-FFDVHIKUSA-N 563.688 2.694 30 10 KFEE Cc1cc(C)c(C#N)c(SC2=C(N3CCC[C@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694403 JFEQXCHSLAVLAE-AWEZNQCLSA-N 511.629 2.827 30 10 KFEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)N[C@@H]4CCCCNC4=O)[C@]3(C)CC[C@H]12 1076222555 QRXKFDDFOMNQEU-WGPWFAFVSA-N 556.700 2.927 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1Cl 1084070835 STFGYQLRONYCNL-UHFFFAOYSA-N 521.987 2.857 30 10 KFEE C=C(C)Cn1c(=O)c2cc3c(nc2n(C)c1=O)C[C@H](C)[C@]1(Oc2c(Cl)c(OC)cc(OC)c2C1=O)C3=O 1615248311 HYHPTUYCJVRXFX-QDXKXIGTSA-N 525.945 2.731 30 10 KFEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(OCC(=O)O2)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 1775963210 PUJARLGUGWBUNJ-HEDHYXQPSA-N 878.973 2.777 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865722251 NJNVSZRRUJOMBV-LJQANCHMSA-N 513.595 2.944 30 10 KFEE CCOC(=O)N1CCN(C(=O)[C@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782294 GLBGTIMNLMLZNO-PMACEKPBSA-N 521.709 2.563 30 10 KFEE C=CCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870542436 TZIOQAKZOLXPOA-NRFANRHFSA-N 501.027 2.684 30 10 KFEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1 1874432462 HCXLWPCSQZNXMO-CCVNUDIWSA-N 524.603 2.643 30 10 KFEE CCOc1ccc(-n2nnnc2CNC(=O)[C@@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)cc1 1891830683 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CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874338795 YKBLWBVGWHEYRO-GQLBNTDBSA-N 514.593 2.980 30 10 KFEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)cc2OC)o1 1874433533 PSMONXIGALTSHV-OPEKNORGSA-N 517.564 2.884 30 10 KFEE CN1CCN(C(=O)c2cc(I)cc(I)c2I)C[C@H]1C#N 1914914044 DJWVRBRLQBVWDK-SECBINFHSA-N 606.971 2.780 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2053528033 JSSYUFYKKJGNOD-FUIJPYTFSA-N 553.564 2.618 30 10 KFEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]3[C@H]([C@](C)(O)CC(=O)O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2080447989 AFQKYLFMIONKBH-BKIWHZCASA-N 582.731 2.952 30 10 KFEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2255795041 RRVARCDLGKLXNY-UHFFFAOYSA-N 506.455 2.830 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@@]3(C)CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282829708 ISBMLBRGSBILAE-VWLOTQADSA-N 515.441 2.850 30 10 KFEE 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546.620 2.603 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223703 CHAFNPNMESKUNY-XMMPIXPASA-N 514.586 2.526 30 10 KFEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(CC)c([N+](=O)[O-])c2)[nH]1 1871619986 YHCYDDWGXXRNKF-UHFFFAOYSA-N 500.648 2.816 30 10 KFEE CC(C)(C)OC(=O)N1[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)COC1(C)C 2282348588 NCZDEJHDIBPBOL-AWEZNQCLSA-N 502.464 2.698 30 10 KFEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C 2282863766 WFOXEDLTKMAFBQ-BBFFTDKLSA-N 502.464 2.686 30 10 KFEE COc1cc([C@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296091455 PMYPYKLEOZBFEH-DEOSSOPVSA-N 550.612 2.731 30 10 KFEE C[C@H]1O[C@H](CC(=O)O)Cc2c(O)c3c(c(O)c21)C(=O)C(C1=CC(=O)c2c(O)c4c(c(O)c2C1=O)[C@@H](C)O[C@H](CC(=O)O)C4)=CC3=O 8220685 FXTIILIJTTYSLT-WYUUTHIRSA-N 634.546 2.774 30 10 KFEE in-vitro C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)c1C 59829835 JOXKJBODYRZXKD-LSHDLFTRSA-N 504.418 2.931 30 10 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C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(\C)C(=O)NC(=CC1=O)C2=O 169297334 AYUNIORJHRXIBJ-MSVIJNPDSA-N 585.698 2.538 30 10 KFEE in-man Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1083900270 GEZAGGUXSXLQEZ-UHFFFAOYSA-N 638.780 2.953 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3SC)n2N)cc([N+](=O)[O-])c1O 1084049854 ZHWALVSPBZUGEE-UHFFFAOYSA-N 504.554 2.513 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)c1 1863866023 ZFKYQBPJLWKZOG-XMMPIXPASA-N 536.562 2.892 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865225473 HUWXDTCZSZKMKO-QGZVFWFLSA-N 507.513 2.905 30 10 KFEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(C)=O)CC2)nn1-c1ccc(OC)cc1 1869943477 AGCBBIOXJUCWMU-UHFFFAOYSA-N 506.563 2.527 30 10 KFEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874210162 MPUGCFGWEORPJQ-HWYIRHLISA-N 513.967 2.815 30 10 KFEE C=CCNC(=O)[C@H](C)S(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882508527 OOSBHDBLDPJLHX-KSFYIVLOSA-N 514.600 2.862 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CC5)n4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891211790 MBNNLGINSGOFLT-LOSJGSFVSA-N 530.658 2.614 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 1892040643 YHKGOZLIJXDFTB-OAQYLSRUSA-N 504.012 2.862 30 10 KFEE COC1(CCNC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2266991478 HJUOFKJOCXQCTA-UHFFFAOYSA-N 501.414 2.600 30 10 KFEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066731 XUYMIPRGZKJLLB-AVRWGWEMSA-N 515.441 2.875 30 10 KFEE CCOC(=O)c1sc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2N)c(C#N)c1C 59312167 MRINVRPYJSJZPE-UHFFFAOYSA-N 501.594 2.762 30 10 KFEE CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\C(=O)Nc4ccc(Br)cc43)NC2=O)cc1 101085177 DMSJWYMGUBAMQM-INIZCTEOSA-N 544.387 2.898 30 10 KFEE C=CCN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)COC)CC1 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30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N 1084631832 KEEXOEFXBQGIAY-UHFFFAOYSA-N 550.624 2.639 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862571573 ZGSCUPSDSADPMZ-LJQANCHMSA-N 518.364 2.850 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(O)c2)cc1 1862605454 UTFVHFIGXBZXCM-HSZRJFAPSA-N 522.535 2.589 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866805631 KKYQBGIJQRCQJY-VWLOTQADSA-N 534.594 2.752 30 10 KFEE CCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866877600 OAMFJDVUJMLTRZ-FCHUYYIVSA-N 545.687 2.773 30 10 KFEE N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866901750 AKCGJLCTAZURML-VMPREFPWSA-N 571.703 2.847 30 10 KFEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866909526 RDVWUMLLSOGJLJ-VMPREFPWSA-N 589.693 2.986 30 10 KFEE CCCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868795952 PFQYWEDIYYTQOS-FCHUYYIVSA-N 509.680 2.839 30 10 KFEE N#Cc1ccc(COc2cn(CCN3CCOCC3)c(CN3CCN(c4ccccc4)CC3)cc2=O)cc1 1870348422 XVAQRHZRQNHZHW-UHFFFAOYSA-N 513.642 2.953 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875229994 KFJXRLMQJYOUSL-UHFFFAOYSA-N 576.639 2.747 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)[C@H]1c1ccc(C#N)cc1 1891687639 HVQNDYOWPXVBJJ-IEXUWNMDSA-N 522.583 2.822 30 10 KFEE Cc1cc(CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2137603254 LMMNYAXONOYSBI-UHFFFAOYSA-N 518.466 2.852 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1C[C@](F)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282336756 HADBUABXOZRNNN-QCKZDCLWSA-N 504.455 2.969 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H]([S@@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282415743 LOYZOEXEJXHWGO-ORCIVFGKSA-N 520.504 2.843 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2N)cc(OC)c1OC 20919535 WBQDUNNSHDJBAN-PGGKNCGUSA-N 509.951 2.987 30 10 KFEE CC1(C)CC(=O)C2=C(C1)N(CCCc1ccccc1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 100681655 XRQJPGDFLBZUJS-OAQYLSRUSA-N 543.593 2.818 30 10 KFEE C=CCOc1c(I)cc(I)cc1/C=C1/NC(=S)NC1=O 103862109 WEECNESNXKIZLL-BJMVGYQFSA-N 512.110 2.806 30 10 KFEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1 104165068 JAVMWCQYUZGLGV-JFLMPSFJSA-N 536.618 2.952 30 10 KFEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 104446577 VPBYQDAACXGZFI-YDZHTSKRSA-N 531.668 2.763 30 10 KFEE COc1cccc(C(=O)/C=C2\N=c3ccc(C(=O)N4CCN(c5ccc(C)cc5)[C@@H](C)C4)cc3=NC2=O)c1 211040491 BTFXVGWKMWHGJF-XIAMHYJPSA-N 508.578 2.901 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N 253561226 BWSWEFSRNGHQDF-DHRITJCHSA-N 535.594 2.637 30 10 KFEE COc1cccc(C(C)=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c1 1084428727 BNVNLHLJNDKKCC-UHFFFAOYSA-N 559.674 2.791 30 10 KFEE Cn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 1084534370 DUVRKKXRXRQUJJ-UHFFFAOYSA-N 525.620 2.906 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(O)cc2)cc1 1862605898 FSHLXBNRTDSQAN-HSZRJFAPSA-N 522.535 2.589 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863967270 JJYBONAPUXBEQD-AREMUKBSSA-N 568.627 2.844 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c(=O)cc1CN(CC)CCO 1870324890 DQIKBQXRTCYAST-UHFFFAOYSA-N 517.648 2.983 30 10 KFEE COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c1OC 1871422124 TWQRVQMNRMLIJF-UUYOSTAYSA-N 510.524 2.985 30 10 KFEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OCC(C)C)cc(Br)c1O 1874435092 MLYBKNXBECQKHW-QPJQQBGISA-N 514.402 2.564 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2267728215 QSXCSIVFDDDMRI-CYBMUJFWSA-N 500.370 2.781 30 10 KFEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2282873612 NUKGVBFDEGBFDQ-UXHICEINSA-N 516.425 2.730 30 10 KFEE COc1cccc(C=C2Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)ccc3C2=O)c1OC 2325141113 XOMYRDAYFBSNSP-UHFFFAOYSA-N 501.499 2.814 30 10 KFEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)CC1 204865839 AEUWPIVFAVTJML-GOSISDBHSA-N 529.491 2.896 30 10 KFEE COC(=O)[C@@H]1O[C@H](O[C@H]2C[C@@]3(C)[C@H](C(=O)COC(C)=O)CC[C@@H]3[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]23)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254737111 YPUPFFHAFFFGOG-MKWDVLQUSA-N 704.766 2.955 30 10 KFEE COc1ccc(C=NNc2nc(SCC(=O)NCCc3ccccc3)n[nH]2)cc1OCn1cccn1 1084335925 HQJPJCNBXFFKGS-UHFFFAOYSA-N 506.592 2.943 30 10 KFEE 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]3c1cccc(O)c1)C2=O 1614472737 GUYRXCNMHMZTSS-CCPSGJJXSA-N 579.993 2.895 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862681324 XTIHSDDIAZRLJS-JOCHJYFZSA-N 500.523 2.849 30 10 KFEE COc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 1862781120 XOPBBIUOZAVBIE-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE CCOc1cc(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874335710 WFTMQEKBNUIKAW-YBNTXHARSA-N 502.641 2.949 30 10 KFEE COc1cc(/C=N/n2c(Cc3ccccc3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874419573 USMOVKZAMSHGGQ-NHFJDJAPSA-N 511.648 2.945 30 10 KFEE Cc1nc(I)c(I)n1-c1ncc(Br)cc1C(N)=NO 2088986781 ZWNGAFVWPQKPMZ-UHFFFAOYSA-N 547.920 2.642 30 10 KFEE CCc1nn(C)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2281984270 DNOWJWVRFKNXJB-UHFFFAOYSA-N 554.497 2.906 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2327826998 DZPLEXSJVXCKDV-QGZVFWFLSA-N 502.641 2.910 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccccc3NC(C)=O)n2N)cc(OC)c1OC 104460257 CDRIOUBIPWDKIL-DHRITJCHSA-N 528.595 2.543 30 10 KFEE C[C@]1(C(=O)O)C[C@H](O)[C@H](CC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 219190100 VQOCGEDVOQRNED-VZMGHSEXSA-N 512.511 2.968 30 10 KFEE biogenic CC(C)(C)OC(=O)N1CCN(C(=O)C(/C=C2\C(=O)ONN2c2ccccc2)=NC(=O)c2ccccc2)CC1 585673428 FALZHHKYMIUNRC-PLIIVDRKSA-N 519.558 2.714 30 10 KFEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc(Br)cc3)n2N)c1 1084632367 PYDZFLKDDAYESK-UHFFFAOYSA-N 503.386 2.890 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 1862631695 SDKAZBPLUZURGG-DEOSSOPVSA-N 506.511 2.777 30 10 KFEE COc1ccccc1C1=C(Nc2ccccc2C#N)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863436615 LUCVHAKRKYBUOI-UHFFFAOYSA-N 502.552 2.649 30 10 KFEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NC[C@H]3CCCO3)ncnc21 1875227913 QOWAUBHPXPLEIL-HXUWFJFHSA-N 504.591 2.895 30 10 KFEE CC(C)(C)OC(=O)NCCOCCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12 2069656950 XFUMWZYNWUSABX-FGZHOGPDSA-N 512.644 2.743 30 10 KFEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2326251937 HMHYOZSFHYIXDF-UHFFFAOYSA-N 515.592 2.784 30 10 KFEE Cc1nn(C)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2ccc(I)cc2)n[nH]1 59309800 GQTWPUPNXJEQGL-UFWORHAWSA-N 510.365 2.936 30 10 KFEE CCCCCCCCC[C@H](CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 96061865 OAKLJPBSRRDONB-JUFXWRQUSA-N 680.873 2.512 30 10 KFEE in-vitro CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075742 QPBKUERTDKSIBM-NDEPHWFRSA-N 555.653 2.853 30 10 KFEE Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(=O)CON/C=C3\C=CC=CC3=O)CC2)cc1 136144473 XXWFIKWSJYTNNW-RELWKKBWSA-N 500.555 2.632 30 10 KFEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3ccccc3)cc21 170373976 ORQNFWPCISYNQL-HSZRJFAPSA-N 505.552 2.946 30 10 KFEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 253530093 DJYVEVBPIZVYGH-GLSZCLTPSA-N 748.890 2.896 30 10 KFEE biogenic C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254713797 SKQYQIWYEHQLTJ-VWLOTQADSA-N 532.574 2.815 30 10 KFEE COC(=O)[C@@H]1O[C@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 504465341 KYVGRCQMYCSHFD-QLZABZSJSA-N 598.582 2.537 30 10 KFEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1OC 1084318821 BKKHWFUIXAZNNM-UHFFFAOYSA-N 507.576 2.722 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N 1084617466 BWSWEFSRNGHQDF-UHFFFAOYSA-N 535.594 2.637 30 10 KFEE Cn1nnnc1SCc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccco1 1870223855 OWOZTFKTCSUDFU-UHFFFAOYSA-N 523.600 2.745 30 10 KFEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874198377 YSPNJFDAPGNPAF-OXVLKEGXSA-N 527.603 2.887 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NCc3ccc(OC)c(OC)c3)ncnc21 1875232696 UPLCCTUUPNTYJX-UHFFFAOYSA-N 514.590 2.999 30 10 KFEE Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n2)cc1 1890551229 SQALTAHOVGGNTQ-VWLOTQADSA-N 519.690 2.817 30 10 KFEE Cc1cc(N2CCCC2)nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890710521 REFABMFJYCOWRI-CLJLJLNGSA-N 533.702 2.999 30 10 KFEE C=CCN(/C=C1\C(=O)O[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@H](O)CC[C@@H]12)CC=C 2037812441 STKVQJOXRFVEDM-KDBSEYKHSA-N 527.614 2.926 30 10 KFEE C[C@@H]1CC[C@@H](NC(=O)C(F)(F)F)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282312916 CYKYUEJQCHVLGE-GHMZBOCLSA-N 516.800 2.921 30 10 KFEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)[C@@H](C)CN1C(=O)OC(C)(C)C 2282843762 RYJPCMZDVKSCHM-GJZGRUSLSA-N 501.480 2.602 30 10 KFEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1ccccc1C 2330738691 FMWGQVWYQQOEQO-UHFFFAOYSA-N 512.592 2.861 30 10 KFEE COc1ccccc1N/N=C1\C=C/C(=N\C(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)C=C1C 97980078 MGJHCQNLYNJDTP-KDWQJRFUSA-N 528.562 2.996 30 10 KFEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075720 RNNCYUKQMCSLPY-GDJIYFAZSA-N 553.637 2.605 30 10 KFEE CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\C(=O)Nc4ccc(Br)cc43)NC2=O)cc1 101085174 DMSJWYMGUBAMQM-MRXNPFEDSA-N 544.387 2.898 30 10 KFEE N#Cc1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCCN2CCOCC2)cc1 101183003 DGMWSAPCCVNACJ-UHFFFAOYSA-N 541.699 2.943 30 10 KFEE CCC(=O)O[C@H]1CC(=O)O[C@H](C)C/C=C/C=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(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC 616584553 DMUAPQTXSSNEDD-JETRJPMGSA-N 813.979 2.767 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 1862557158 FBPRQRFXACLYBG-QFIPXVFZSA-N 522.539 2.645 30 10 KFEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763040 XJIGVLAACNOHDD-OAQYLSRUSA-N 521.442 2.818 30 10 KFEE Cc1nc(N2CCCC2)cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)n1 1890709910 JZKVVTCLOGBARE-KAYWLYCHSA-N 533.702 2.999 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O 2058718960 BZXVFUGKJGEBBE-CXFBMAJUSA-N 777.006 2.873 30 10 KFEE C[C@H]1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282494141 WWHNGTKRTDSGSL-GJZGRUSLSA-N 501.480 2.650 30 10 KFEE CC1(C)OB(c2cc(F)cc(F)c2S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2282510869 FWUGYGFYSBAKFW-UHFFFAOYSA-N 522.379 2.907 30 10 KFEE Cc1nc(I)c(NC(=O)C#C[C@@H](C)NC(=O)OC(C)(C)C)c(I)n1 2302384517 AWCOYWGMTTUXSZ-MRVPVSSYSA-N 556.142 2.849 30 10 KFEE CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OC)cc3)CC(=O)N2CC(=O)OC)cc1 100213330 MPMYKJRFZWYKFN-SALQHBCUSA-N 527.555 2.783 30 10 KFEE CC[C@@H](O)[C@@](C)(O)/C=C(\C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@@H]1O)[C@@H](C)[C@H](O[C@H]1C[C@](C)(OC)[C@@H](O)[C@@H](C)O1)[C@@H](C)C(=O)O 575190014 QHQCTXVXTRAEAT-IBPHDNJESA-N 747.964 2.909 30 10 KFEE CC(C)C[C@H](NC(=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(C)C)C(=O)O 1565535574 NHWZGIMDIXDYFH-KWQKXCDOSA-N 674.832 2.869 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863843106 VQPMBVWSUAGFMR-GDLZYMKVSA-N 577.678 2.999 30 10 KFEE COc1ccc(CN2CCN(C(=O)CNC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)CC2)c(OC)c1OC 1868782886 MLLXRYUVRHVZSH-JOCHJYFZSA-N 555.701 2.511 30 10 KFEE CCCCCCCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(CCO)CC1 1870503381 IXQVOVWRAFPDHQ-UHFFFAOYSA-N 505.685 2.793 30 10 KFEE CCN(CC)C(=O)CSc1nnc(CCOC)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874469433 FMTZIMMVSCYKTP-SRZZPIQSSA-N 500.419 2.786 30 10 KFEE COCCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874473528 ISRNMKSMBNFSBN-WYMPLXKRSA-N 523.531 2.970 30 10 KFEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N2CCCC2)n1 1890710542 RSJLLHLRDGMQPS-UIOOFZCWSA-N 533.702 2.999 30 10 KFEE O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 2072692064 AWOXSALAIIRVJE-SFHVURJKSA-N 505.277 2.699 30 10 KFEE C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]12OC(=O)C(C)C 2085138152 MVWXLRYZCZSBKW-MVNRYDHASA-N 516.631 2.654 30 10 KFEE C#CC(CC)(CC)NC(=O)CS(=O)(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195271562 KRAWOIMSIODEHQ-HSZRJFAPSA-N 526.611 2.701 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)C=Cc2ccc(OCC)c(OC)c2)n([C@H]2CCS(=O)(=O)C2)n1 2331675852 OJLICQBRMRNQNV-IBGZPJMESA-N 501.609 2.875 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCCc3ccc(Cl)cc3)n2N)cc(OC)c1OC 20919668 NUKSHBPCBPABQF-RPPGKUMJSA-N 520.015 2.568 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882454 ZAPLQQINWWKFQI-RISWYLRJSA-N 547.633 2.964 30 10 KFEE CCOc1ccc([C@H]2/C(=C(/O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 103097957 IQIZFNZEUCEMHR-HHUUSFLGSA-N 511.575 2.571 30 10 KFEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cn1 104456364 CDQWLKAZOLUHHL-YDZHTSKRSA-N 531.668 2.934 30 10 KFEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccc3NC(C)=O)n2N)cc(OC)c1OC 1084345211 CDRIOUBIPWDKIL-UHFFFAOYSA-N 528.595 2.543 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579014 KARYOUUZZAUROU-HSZRJFAPSA-N 525.514 2.908 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1863846636 WOFZDUPMCUMGEK-DEOSSOPVSA-N 583.575 2.786 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc2c(c1)OCCO2 1865721841 CMKVFLKDAPELOR-OAQYLSRUSA-N 526.634 2.807 30 10 KFEE N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866901751 AKCGJLCTAZURML-WDYNHAJCSA-N 571.703 2.847 30 10 KFEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866909394 QJABLUPXXFWLSH-PXJZQJOASA-N 587.702 2.553 30 10 KFEE 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10 KFEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC 1554155390 ORQSPUCQRQCMDD-AREMUKBSSA-N 566.632 2.712 30 10 KFEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536512 WYUHHNBNAWYJMG-PZKAAZOVSA-N 599.725 2.871 30 10 KFEE COc1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1OC 1858977567 PUMRNVRZQNMBRN-UHFFFAOYSA-N 536.610 2.779 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862685675 CKYVETATSGHLBG-XMMPIXPASA-N 514.550 2.770 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCN1CCOCC1 1863932088 IUUFWXMTTZTIDL-HHHXNRCGSA-N 561.639 2.854 30 10 KFEE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccc(F)cc1 1870324282 DKIVGHGZCXTWRR-UHFFFAOYSA-N 510.591 2.899 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890488813 UHCDXZCLTMZNBM-QFIPXVFZSA-N 545.522 2.839 30 10 KFEE 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COC(=O)[C@@]12Oc3c(-c4c(C)cc5c(c4O)C(=O)C4=C(O)CC[C@@H](OC(C)=O)[C@]4(C(=O)OC)O5)ccc(O)c3C(=O)C1=C(O)C[C@H](C)[C@@H]2O 1775964675 LKWAXUZTSZEBDK-MLRSTCIASA-N 680.615 2.797 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862515269 UXLBNMXJOVVWHW-RUZDIDTESA-N 528.577 2.814 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862681787 BDPPGMRGCBBQJP-OAQYLSRUSA-N 527.486 2.865 30 10 KFEE CC(C)C[C@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282506385 RJMCKKDEKOEEAK-OAHLLOKOSA-N 503.496 2.801 30 10 KFEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282860688 FCWPVGVIYPZIJD-BBFFTDKLSA-N 502.464 2.686 30 10 KFEE CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@H](O)[C@@H](OCCCCCCCC)[C@@H]3O)c3cc(Cl)ccc32)[C@H]1O 8453575 TYZGHBBHKNSRMX-JGZUXJBBSA-N 717.297 2.826 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 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Cc1c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)nn1C 2281983080 RIANRWPFUXLGAD-UHFFFAOYSA-N 565.521 2.956 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2282347263 VVWKLYXMRZFNAT-GOSISDBHSA-N 529.346 2.516 30 10 KFEE Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2282824582 CIWHSIBDXABAEK-UNWVZKJWSA-N 512.437 2.982 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@@H](F)C1 2282844244 AGIOEFVIXULUJF-JKSUJKDBSA-N 504.455 2.814 30 10 KFEE CCOc1ccc([C@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296926995 IQIZFNZEUCEMHR-QHCPKHFHSA-N 511.575 2.571 30 10 KFEE O=C(Oc1cccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1)c1ccco1 2322659935 HZVSNUWXKKDMPQ-CQSZACIVSA-N 521.349 2.624 30 10 KFEE COCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc(Br)cc(OC)c1O 2331276317 IKVWJMVERYCHMW-UHFFFAOYSA-N 524.397 2.827 30 10 KFEE N#C[C@](Cn1cnc(I)c1I)(NC1CC1)[C@@H]1CC1(F)F 2380212533 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2.579 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946084 RAXQOPRKCZYROD-HHHXNRCGSA-N 553.656 2.945 30 10 KFEE C=CCn1c(C(=O)NCc2cccnc2)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873594441 UOOKEVYRAQLBSK-UHFFFAOYSA-N 511.586 2.993 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@H]1c1ccc(C#N)cc1 1891073357 MXFZAERTUXWNEG-YZYNAAERSA-N 520.611 2.645 30 10 KFEE C=CCOc1ccc(C=CC(=O)N(C)CC(=O)N(CC(C)C)c2c(O)nc(=O)n(CC(C)C)c2N)cc1 2042442960 RZOCWVXEMHCGFA-UHFFFAOYSA-N 511.623 2.913 30 10 KFEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267702371 FTGVAZYLVZZHQN-FKIZINRSSA-N 504.867 2.988 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282845938 AYYJHJGBMUIRRA-GJZGRUSLSA-N 501.480 2.555 30 10 KFEE COc1ccc([C@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296923570 XRFYBNRRJUIONR-DEOSSOPVSA-N 520.586 2.722 30 10 KFEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297681274 XQSIZZYMZMLQIG-AQWADCCQSA-N 516.635 2.688 30 10 KFEE C=CCn1c(=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3C)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O 2297707854 SDANWEOOZZIVLB-UHFFFAOYSA-N 584.701 2.541 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254611591 BKUJWFUQYHTOQE-RUZDIDTESA-N 534.590 2.907 30 10 KFEE COCNc1nc(/C(=N\OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c4scnc4C)CS[C@H]23)cs1 1775963004 ZNZUAANPPUVGIZ-SRBMHEKNSA-N 664.788 2.732 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863934435 KTONILPKORQJGF-QFIPXVFZSA-N 540.550 2.541 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864318137 QNLZXADBWHYLOR-XMMPIXPASA-N 519.577 2.891 30 10 KFEE O=C([C@H](N=C1NS(=O)(=O)c2ccccc21)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869929503 IKEWFKZCFHOYFK-HSZRJFAPSA-N 505.556 2.723 30 10 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C=CCOc1ccccc1OCc1nnc(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)n1N 1874554303 HLQKARIDCPKTOY-UHFFFAOYSA-N 504.594 2.808 30 10 KFEE CC1(C)OB(c2csc(CNS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2089786011 FPGGXKRIIBPUDG-UHFFFAOYSA-N 518.466 2.933 30 10 KFEE Cc1nn(C)c(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1 2282558068 DWVIQYWHVHPPOB-INIZCTEOSA-N 510.322 2.615 30 10 KFEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1 2296154618 PTGPYULQEYAFIO-LJQANCHMSA-N 523.405 2.768 30 10 KFEE COc1ccc(C(=O)NCC(=O)O)cc1NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297628841 VHIFELBUIHEFCN-NDEPHWFRSA-N 550.520 2.504 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cnsc1B1OC(C)(C)C(C)(C)O1 2300334355 RGKVKIAYCWBUHG-UHFFFAOYSA-N 540.492 2.934 30 10 KFEE Cc1ccc(C)c(OCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)c1C 2327261992 YMZJJNZXIJRDAK-UHFFFAOYSA-N 512.548 2.921 30 10 KFEE COc1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 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CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2100817424 BSVMQTVKIWIYAT-UHFFFAOYSA-N 518.466 2.885 30 10 KFEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267528811 UTICIGDYIZGMKR-UHFFFAOYSA-N 540.470 2.826 30 10 KFEE Cc1sc(C)c(S(=O)(=O)N2CCOCCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282505167 ZSWOGTHOCFTUQW-UHFFFAOYSA-N 502.464 2.837 30 10 KFEE CN(CC(C)(C)CNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282844006 WIRBTBRLNMPKJK-UHFFFAOYSA-N 503.496 2.755 30 10 KFEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457268 CFYNZIQUNPNCHI-MRXNPFEDSA-N 518.661 2.583 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1OC 2326736300 ZCWIIYOWXJWNBL-UHFFFAOYSA-N 536.408 2.822 30 10 KFEE C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)n3)cc21 11969041 ATEPNYAJNYMDEI-UHFFFAOYSA-N 540.623 2.995 30 10 KFEE N#C/C(C(=O)N1CCOCC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1C(F)(F)F 102963029 AACQDMAXZNICPN-YNKLFESVSA-N 551.493 2.881 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)n1N 253570066 NCXKHQGFTFGUIN-PGGKNCGUSA-N 594.152 2.772 30 10 KFEE CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)O 1073349439 WGZFIZAIWOCVAD-XFQREVFVSA-N 755.943 2.818 30 10 KFEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccnc4)n3)cc2)C1 1084035742 VQKBDQDBZXUGGM-INIZCTEOSA-N 514.637 2.797 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225460 HRPLLQGIMKNBIJ-GOSISDBHSA-N 541.534 2.837 30 10 KFEE CC[C@@](C)(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867693084 LRQQREQLCVUGRX-WIOPSUGQSA-N 533.050 2.949 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccc(OC)cc2)n1 1870001778 SUUOGPZAOQDYDW-UHFFFAOYSA-N 517.502 2.597 30 10 KFEE N#Cc1nnn(-c2cccc(Br)c2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155563 TTYNDYCAWGMILR-UHFFFAOYSA-N 524.291 2.825 30 10 KFEE CCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCC3(CC2)OCCO3)n1 1871509668 HKUVJXHIKUOOBW-UHFFFAOYSA-N 519.672 2.800 30 10 KFEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(OC)cc4)C3)CC2)CC1=O 1872995018 SCZPCHRNTPFFFI-PKTZIBPZSA-N 526.678 2.928 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282845939 AYYJHJGBMUIRRA-HUUCEWRRSA-N 501.480 2.555 30 10 KFEE COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297590990 LNMNMFRBSRSSKM-MHZLTWQESA-N 541.578 2.641 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(O)c3)n2)cc1 20906552 STXLUVLVNSGDBW-OFJBCHTGSA-N 503.610 2.764 30 10 KFEE O=C(CSc1nnc(N/N=C/c2cccc(Br)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104433954 OWCUJGKEAPMXMG-YDZHTSKRSA-N 580.490 2.765 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCCCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208085220 DNAOOMXXEMHMKU-WOJBJXKFSA-N 517.480 2.800 30 10 KFEE COCCN(CCC#N)C(=O)c1cc(I)cc(I)c1O 706308349 UKCXMSHHVUDKMU-UHFFFAOYSA-N 500.074 2.604 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1862605417 SWALTHRVYGGNTK-SSOJOUAXSA-N 526.586 2.997 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(Br)o2)cc1 1870159104 FZTKTYGHIIWPHE-UHFFFAOYSA-N 500.357 2.818 30 10 KFEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)CC1=O 1873030238 NWZDXLMPFQTEIS-XZOQPEGZSA-N 526.678 2.928 30 10 KFEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010406001 OULONHQZRHRIDD-HXUWFJFHSA-N 511.432 2.740 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2278566260 SGBOLEIUQUGETH-SFHVURJKSA-N 521.470 2.663 30 10 KFEE Cn1cc(C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)nc1B1OC(C)(C)C(C)(C)O1 2282037710 YWVXLTNVMVWVJV-UHFFFAOYSA-N 500.380 2.590 30 10 KFEE C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)COC(C)=O)[C@@H]1C[C@@H](NCC(=O)OC)C1=CCOC1=O 15415269 XSGMGEUSVBDJDJ-PIKPVMJISA-N 505.608 2.875 30 10 KFEE CCN(CC)CC(=O)OCC(=O)[C@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 205633484 JTGOKVPVJXMVJB-IRKNLOQUSA-N 505.627 2.788 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](Oc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077747 DJNVABGHLZUINL-RBUKOAKNSA-N 504.437 2.695 30 10 KFEE C[C@@]12CC/C(=N/OCC(=O)NC[C@H](CC(=O)O)c3ccccc3)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO 1565536891 SUEVDGAUQVQWFG-FCWIZYMFSA-N 596.721 2.960 30 10 KFEE N#Cc1c(NC(=O)COc2nonc2CC(=O)N2CCN(c3ccccc3F)CC2)sc2c1CCC2 1872636909 KTPBXFCRYLEVGS-UHFFFAOYSA-N 510.551 2.539 30 10 KFEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873561474 MOKFYVZILHIHEC-JXMROGBWSA-N 513.646 2.757 30 10 KFEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(N3CCN(C/C=C/c4ccccc4)CC3)ncnc21 1873562494 GDOIHCWEPGIPEY-RMKNXTFCSA-N 513.646 2.790 30 10 KFEE Cn1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2255822377 MEOLUZQQXTVBAR-UHFFFAOYSA-N 535.451 2.564 30 10 KFEE CC(C)(C)OC(=O)NC1CCS(=O)(=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282503414 ZRZYFALCCFIXLR-UHFFFAOYSA-N 520.504 2.891 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 2314609666 VVOLJEQRLLTSDT-IJOLKFQISA-N 525.554 2.812 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2N)cc(OC)c1OC 20920302 RTVBUYUOAQKZND-NPSPNJCMSA-N 511.608 2.750 30 10 KFEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc(OC)c1 104164660 YSPJFOBIODRFIW-MZJWZYIUSA-N 552.617 2.918 30 10 KFEE 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]3CC[C@@]21C)OC 504209903 HILGGRLSUGSIMC-ADFWYBBOSA-N 533.662 2.877 30 10 KFEE COc1cc([C@H](C)OC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCN=[N+]=[N-] 1848432503 WXTJIVONHOCWFA-SFHVURJKSA-N 640.603 2.517 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227126 BQOSAMKXCGAHHT-AREMUKBSSA-N 547.631 2.775 30 10 KFEE C=CCN=c1nc(N2CCN(C/C=C/c3ccccc3)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871563931 OUCSNDZMLMDYQR-FMIVXFBMSA-N 517.634 2.918 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874336220 DIMPKPAARVQMBS-WAXRZFIUSA-N 526.413 2.626 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)CC1 1890533758 WZQSVDGWGZONFT-UHFFFAOYSA-N 522.690 2.880 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccccc4F)cc3)CC2)CC1 1891489720 OYRMZDFIEGVLBC-UHFFFAOYSA-N 556.704 2.566 30 10 KFEE CCn1c(=O)c2cc(S(=O)(=O)NCC#CCOc3cccc(C(F)(F)F)c3)ccc2n(CC)c1=O 1891674625 VZIMWYUOLAAZNE-UHFFFAOYSA-N 509.506 2.583 30 10 KFEE C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N(C)C1CN(c2nccnc2C#N)C1 1892184414 YVKJEESAHFOJBD-MRXNPFEDSA-N 527.006 2.808 30 10 KFEE CN(Cc1sccc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164493599 QEOUGJRPXHROJV-XMMPIXPASA-N 536.456 2.833 30 10 KFEE C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2243676275 HMWYKDPKDVCUIE-WBVHZDCISA-N 518.445 2.696 30 10 KFEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2267471303 RMUOCNMVMJGOIL-QJCAQRTLSA-N 508.493 2.747 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)ccc1O 2330794144 IXBSYOKOSAUXDY-UHFFFAOYSA-N 517.409 2.673 30 10 KFEE C=CCN1C(N)=C(C(=O)OCCCC)[C@@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 20583267 OASGWPCMZOKJHZ-HHHXNRCGSA-N 512.559 2.771 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075758 NQHLVGHDALNULX-HKBQPEDESA-N 610.733 2.538 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C 102519938 MAXNRGIRISNCPM-JRURIKFDSA-N 525.602 2.961 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 253578778 YTSDYZPTFYAAFS-LQKURTRISA-N 609.738 2.962 30 10 KFEE Cc1cccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1084199371 HXERPBIMNAHHOH-UHFFFAOYSA-N 546.661 2.808 30 10 KFEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1084379701 YVBRNEUCNHEIPK-UHFFFAOYSA-N 529.652 2.539 30 10 KFEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635231 FGEGPVIUQMDLKG-JLCFBVMHSA-N 510.455 2.852 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)c1 1863865295 JEMADEPBCZMIEE-QHCPKHFHSA-N 536.562 2.862 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874211271 OTZRFUKGPLSYAX-JMJNUIHMSA-N 509.588 2.959 30 10 KFEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 1874337467 HUFCTHUODGDLNE-HNAPYZNHSA-N 536.614 2.690 30 10 KFEE 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COc1ccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 103229315 IZHYBQVRBMNUCI-ORDRXGECSA-N 532.597 2.952 30 10 KFEE CN(CC=O)C(=O)c1cc(I)cc(I)c1I 714634028 ZEMUIQTZECDOQL-UHFFFAOYSA-N 554.891 2.771 30 10 KFEE CC[C@@H]1OC(=O)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@H](CC=O)C[C@H](C)C(=O)C=C[C@@]2(C)O[C@@H]2[C@H]1C 1565536041 IUPCWCLVECYZRV-DSONVYDNSA-N 581.747 2.670 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862697673 PDTNMMHCNAENQM-QHCPKHFHSA-N 512.559 2.632 30 10 KFEE COc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1Cl 1870155332 HTDFVLLMPARTEG-UHFFFAOYSA-N 509.866 2.724 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874335472 QFEHXXJQVYLZHH-YBNTXHARSA-N 502.641 2.862 30 10 KFEE Cc1ccn(-c2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn2)n1 1891056090 PGLHFLXJUYLCKB-UIOOFZCWSA-N 530.658 2.585 30 10 KFEE 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20912183 GGIHBTXXCWWIAK-IFRROFPPSA-N 509.691 2.915 30 10 KFEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 21319421 STPWILJIKKOXEQ-DNTJNYDQSA-N 507.330 2.545 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100874622 KZBHUEVDAZFQBI-AREMUKBSSA-N 537.613 2.558 30 10 KFEE CC(=O)O[C@H]1[C@H]2C[C@@H](OC(C)=O)[C@@H]3[C@]1(C(=O)[C@H]2C)[C@H](OC(C)=O)C[C@@H]1C(C)(C)CC[C@H](OC(C)=O)[C@]31C=O 504726474 UHPAGHWLBRYKCY-QJJFURMQSA-N 534.602 2.580 30 10 KFEE biogenic C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccnc4)n3)cc2)C1 1084035743 VQKBDQDBZXUGGM-MRXNPFEDSA-N 514.637 2.797 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc([N+](=O)[O-])c1O 1084573771 VZWQMQSNDGEDIZ-UHFFFAOYSA-N 537.356 2.554 30 10 KFEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 1858987591 DRNHEJHWEHJXHZ-UHFFFAOYSA-N 535.601 2.890 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862647454 DWBMSEXGFPBABI-NRFANRHFSA-N 502.495 2.575 30 10 KFEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3ccccc3Cl)CC2)cc1=O 1870562807 XEMLUURNIHMOPB-UHFFFAOYSA-N 501.008 2.531 30 10 KFEE C=CCn1c(C(=O)NC[C@@H](c2ccc(O)cc2)N(C)C)cc2c(N3CCC4(CC3)OCCO4)ncnc21 1873594832 CSOAKFRXTLHKNR-QHCPKHFHSA-N 506.607 2.699 30 10 KFEE CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282497214 NBDQUBDJFLYFPN-UHFFFAOYSA-N 501.480 2.509 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]2)cc1 105378477 BQXMGJOSEGTKKF-VULFUBBASA-N 533.636 2.687 30 10 KFEE COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 105610889 OIUMEQQWIRAMBJ-QFIPXVFZSA-N 552.634 2.963 30 10 KFEE CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O 160842977 MINBUKAFVRAUDG-OZNIXHKMSA-N 716.767 2.800 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208085319 FNTQLBDMKOHHIS-UYAOXDASSA-N 517.480 2.658 30 10 KFEE COC(=O)[C@@H]1O[C@@H](OS(C)(=O)=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 504465340 KYVGRCQMYCSHFD-CKGPYVSDSA-N 598.582 2.537 30 10 KFEE in-vitro CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(CC(=O)OC)cc3)C2=O)CC1 526697004 TTYPFHANICUHDZ-UHFFFAOYSA-N 519.627 2.800 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2O)n1)Nc1ccc(I)cc1 1084019543 XTTFZVRCGVBFOZ-UHFFFAOYSA-N 510.317 2.997 30 10 KFEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1F 1862513565 YCKWVLOGTZMLJI-QHCPKHFHSA-N 527.505 2.724 30 10 KFEE COc1cccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862558338 WORXBMPKUDZMGF-HSZRJFAPSA-N 507.568 2.746 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccccc2)cc1 1862621404 PSRCHDNMFPAKLN-HSZRJFAPSA-N 506.536 2.884 30 10 KFEE CCOc1ccc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)cc1OCC 1866866530 IRUBPLGVKIUZFO-VQTJNVASSA-N 500.621 2.938 30 10 KFEE CCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870965232 YQYMRWQSOIPJMM-UHFFFAOYSA-N 522.668 2.610 30 10 KFEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2267371584 CHXCXRDYCWVSLE-FYKVGYICSA-N 508.493 2.747 30 10 KFEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493229 SAYXYRUPROHWCA-CABCVRRESA-N 501.480 2.650 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282498056 YJQGCJKBBFNOJI-OAHLLOKOSA-N 501.480 2.651 30 10 KFEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462954 WSQMBWXULDNAPK-NRFANRHFSA-N 597.788 2.759 30 10 KFEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC 100878592 ORQSPUCQRQCMDD-RISWYLRJSA-N 566.632 2.712 30 10 KFEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 215690694 ANMLUKXOXUBVPQ-ZWKOTPCHSA-N 515.464 2.506 30 10 KFEE O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Cl)c1 252605360 GJQPIFPGEKKVTM-UHFFFAOYSA-N 514.930 2.812 30 10 KFEE N#CCN1CCN(C(=O)c2cc(I)cc(I)c2I)CC1 701299457 VNBXPLPDCPGPIO-UHFFFAOYSA-N 606.971 2.782 30 10 KFEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084330139 HFBKQTHTISYEDH-UHFFFAOYSA-N 515.621 2.862 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C(=O)C[C@H]1C)C2=O 1615247778 BQIJWEHUKMPMPD-RMKXJHDSSA-N 604.081 2.927 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1Br 1862613306 XWSAULYNAOFUSN-FQEVSTJZSA-N 501.333 2.935 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3CC)C2)n([C@H]2CCS(=O)(=O)C2)n1 1870004777 KVUSTSVLXLBOSY-RTWAWAEBSA-N 526.663 2.679 30 10 KFEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cc(NC(C)=O)ccc3C)CC2=O)cc1 1870151464 XEMQGXYSYQZCPK-SFHVURJKSA-N 515.530 2.574 30 10 KFEE C=CCn1cc(OCC(=O)Nc2cccc(Cl)c2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871161732 JEDKEGUCEMQZOZ-UHFFFAOYSA-N 502.980 2.965 30 10 KFEE COc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n2)cc1 1890746187 HVKHRTLAYSFMBH-UHFFFAOYSA-N 549.716 2.736 30 10 KFEE Cc1ccc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2267702874 MTGYQQJOAMMQRG-UHFFFAOYSA-N 569.530 2.991 30 10 KFEE CCc1nc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)s1 2282030164 BFVWFKFIHPAEHY-GOSISDBHSA-N 515.441 2.772 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1 2282338054 KWHFUBDIJDTCKQ-ZDUSSCGKSA-N 508.418 2.970 30 10 KFEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1CN(C(=O)OCc2ccccc2)C1 2282875419 OLYNSFCBUFTQIO-UHFFFAOYSA-N 516.425 2.541 30 10 KFEE Cc1c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457689 VFUGLXAPJCUJNL-UHFFFAOYSA-N 541.630 2.707 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCC(=O)O 2314609668 VVOLJEQRLLTSDT-PCLULWIESA-N 525.554 2.812 30 10 KFEE COc1ccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)cc1OC 2325022062 GGMNGGSJHWCWQD-UHFFFAOYSA-N 510.524 2.985 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100873748 LBKNPDHTZRKCEW-HHHXNRCGSA-N 551.640 2.949 30 10 KFEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068428 CJTXWWMWWUNTPM-YTTGMZPUSA-N 622.744 2.683 30 10 KFEE COc1ccc(C=NN(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O 254858991 ZPQMUJXUZJHTMV-UHFFFAOYSA-N 500.577 2.710 30 10 KFEE 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]3c1cc(OC)c3c(c1)OCO3)C2=O 1615243531 FDJGBISLLSGWIE-UXXPRPCNSA-N 638.029 2.926 30 10 KFEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863932284 MRDUKUUCWJBPAH-AREMUKBSSA-N 539.629 2.993 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864318026 OJBFDXPWXIBMSF-DEOSSOPVSA-N 519.577 2.891 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)CNC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867441049 PKICOROCFIBCQV-QFIPXVFZSA-N 510.506 2.631 30 10 KFEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870328721 MWEBBHGDINRVEK-UHFFFAOYSA-N 504.587 2.753 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1C[C@H](c1ccc(O)cc1)N(C)C 1870545860 IRZODGUKCVJDGY-IZZNHLLZSA-N 524.662 2.705 30 10 KFEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1871010982 VDPVXIPKFRDTQE-DEOSSOPVSA-N 500.555 2.707 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(COc3ncccc3C#N)CC2)cc1 1892277949 GQGWPGWVSNAWSG-HSZRJFAPSA-N 541.630 2.992 30 10 KFEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267525017 YLFPBZPXNAOMSQ-UHFFFAOYSA-N 551.494 2.519 30 10 KFEE N#C[C@@H]1CC(F)(F)CN1C(=O)c1cc(I)cc(I)c1O 2286067936 HBNXAXGTZACNFY-ZETCQYMHSA-N 504.012 2.975 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)[C@@](C)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2361533964 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1870703033 NXOXQWXDTXAZSC-UHFFFAOYSA-N 518.998 2.988 30 10 KFEE O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCC#CCN1CCc2ccccc2C1 1891681835 HEBMMPZMAXONCP-HSZRJFAPSA-N 510.623 2.797 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OCc2ccccc2)CC1 2255932348 YJTYYRAGIQGHJD-UHFFFAOYSA-N 506.455 2.999 30 10 KFEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2281999727 GRYHLEYLNNZRAT-KRWDZBQOSA-N 510.322 2.789 30 10 KFEE Cc1cc(S(=O)(=O)NC[C@@H](F)C2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282302898 ZSDRJCGVOLAPTK-OAHLLOKOSA-N 504.455 2.839 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(F)F 2282348074 HBAJGXOOERHTCL-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CCON(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282838099 ZQGGKRXGDDMDPW-UHFFFAOYSA-N 502.464 2.917 30 10 KFEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)N3CC(CNC(=O)C(F)(F)F)C3)c(Cl)c2)OC1(C)C 2282874291 YGQWRXOAXIBZFG-UHFFFAOYSA-N 517.162 2.592 30 10 KFEE 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CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075796 JJUPWVAVKUXRTQ-WRONEBCDSA-N 567.664 2.995 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1862693417 KRGVOBOLEUPMGH-OAQYLSRUSA-N 502.951 2.973 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CCC 1864321651 VHLRSLAZGZJUKL-QHCPKHFHSA-N 509.651 2.953 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(CC)nn2CC 1864327487 UWVLKDVQIDSREU-QFIPXVFZSA-N 537.642 2.689 30 10 KFEE C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@H](O)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC 2069589729 UBPDDZPGODTCDF-IQUJUUGESA-N 580.671 2.577 30 10 KFEE Cc1cc(S(=O)(=O)N=[S@]2(=O)CC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282834918 OBARAKLEYRSNDB-ZZQWGBOMSA-N 520.504 2.809 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1OCC(=O)O 2314609669 VVOLJEQRLLTSDT-WTAPCGBKSA-N 525.554 2.812 30 10 KFEE CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1 8933475 LGVNVXOEJFGFRT-UHFFFAOYSA-N 507.659 2.941 30 10 KFEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 100874610 LSZCDSYLJRGZKN-AREMUKBSSA-N 537.613 2.640 30 10 KFEE CCCC[C@@H](C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O 101954854 ZGICGDCGECBVTD-LOWJZYKPSA-N 510.587 2.758 30 10 KFEE C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/c1ccccc1 267327741 OTTFLYUONKAFGT-KSFWXGPWSA-N 628.674 2.568 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n2N)cc1 1083999722 MDSATURFSBRWMQ-UHFFFAOYSA-N 543.631 2.682 30 10 KFEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)ccc1O 1084383847 RNZMNWPCWUHLIA-UHFFFAOYSA-N 553.386 2.878 30 10 KFEE Cn1cc(CC(=O)N2CCNC(=O)Cn3cnc4c3CCN(C(=O)c3ccc(C#N)nc3)[C@H]4c3cccc(c3)OCCCNC(=O)C2)c2ccccc21 1857666125 OHQMBZKIEOVFIR-LHEWISCISA-N 713.799 2.516 30 10 KFEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 1870151220 PNOCDQUBRMZUEF-CQSZACIVSA-N 509.320 2.900 30 10 KFEE C=CCn1c(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 1871342480 LDNULENSHYVPOF-UHFFFAOYSA-N 527.672 2.992 30 10 KFEE Cc1ccn(-c2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn2)n1 1891056088 PGLHFLXJUYLCKB-FTJBHMTQSA-N 530.658 2.585 30 10 KFEE Cc1ccc(-n2nnnc2CN2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc1 1892002415 IFUBDARWDHDPCO-RRPNLBNLSA-N 544.685 2.580 30 10 KFEE Cc1nc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2267171967 RAVVILUOKJAGQJ-SFHVURJKSA-N 501.414 2.518 30 10 KFEE C[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282839659 HDHFIODRBPSJSZ-JQWIXIFHSA-N 516.800 2.921 30 10 KFEE Cc1c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314457711 VVQUIRCVBGPKRJ-UHFFFAOYSA-N 541.630 2.707 30 10 KFEE 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C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869026792 VVBYXZVWXQFMGF-XMMPIXPASA-N 517.623 2.859 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Br)c2)cn1CCNC(C)=O 1870432539 IKZXOVCOVBBNFV-UHFFFAOYSA-N 517.424 2.938 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1CCC(N(C)C)CC1 1870587313 LXEKVSDFZFADMP-UHFFFAOYSA-N 517.652 2.519 30 10 KFEE C#CCOc1cn(CCCn2ccnc2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871008601 DMYHHUOAXKCIHA-UHFFFAOYSA-N 504.635 2.831 30 10 KFEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 1891317956 PZDLRHNHBUPMNT-UHFFFAOYSA-N 549.329 2.632 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2060642013 PSULNBVZRRDKRD-IBGZPJMESA-N 526.399 2.741 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2255870848 PFPYGDFAICWLMZ-UHFFFAOYSA-N 534.463 2.872 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1[C@@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]21 2267352586 GMNIKTLXROFLIE-JYAVWHMHSA-N 504.867 2.844 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267375989 PEQKXSSBQAHIDF-FYKVGYICSA-N 506.477 2.501 30 10 KFEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)sc1B1OC(C)(C)C(C)(C)O1 2282847436 YWUJOCUIGPESDQ-LJQANCHMSA-N 536.481 2.672 30 10 KFEE CC(C)(C)OC(=O)N[C@@]1(C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(F)F 2362005246 RJDVWSXTPRGVJF-IBGZPJMESA-N 508.418 2.970 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 254739781 APBFIRDKMZCGDC-UHFFFAOYSA-N 554.675 2.940 30 10 KFEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccncc4)n3)cc2)CC1 1084319426 OQAYVXRGJXZDCP-UHFFFAOYSA-N 514.637 2.797 30 10 KFEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ncnc5c4nnn5-c4ccc(OC)cc4)CC3)n[nH]2)c1C 1891730391 IBGHYULYZNRCLX-UHFFFAOYSA-N 553.631 2.961 30 10 KFEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2267715365 WMYXJSIPVZCKPS-GJZGRUSLSA-N 504.505 2.677 30 10 KFEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c2C#N)C1 8881621 BNMKHCIGWTWFLE-GJZGRUSLSA-N 502.618 2.575 30 10 KFEE C/C(=N\Nc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1cccnc1 20837178 HCVWOYJPTSXKJQ-WGOQTCKBSA-N 514.637 2.941 30 10 KFEE CCOc1ccc(CNC(=S)N/N=C/c2ccc(O[C@@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(OC)c2)cc1 97970772 LMEYGSGIHMKOPL-ISROJBHASA-N 689.740 2.554 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882340 VILJNDKOCOANGI-YMSBRDKKSA-N 549.561 2.807 30 10 KFEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068110 BOGYFIFOBCKCBY-AFJIDDCJSA-N 565.648 2.749 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254386285 XJDZTQIZFNCFAA-QHCPKHFHSA-N 519.535 2.798 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 254400481 IERFYHPUFOJJOG-XMMPIXPASA-N 504.564 2.898 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 1862577122 KFBWRSWIMVMIJH-FQEVSTJZSA-N 503.895 2.980 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1862689507 SCJKLSRTKLKQHY-QFIPXVFZSA-N 510.524 2.532 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863934292 HEGDSLTWDZMFFK-DEOSSOPVSA-N 538.578 2.965 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCCO)c(CN(C)C)cc2=O)nc1C 1870322839 ABAUVZASYBETKC-UHFFFAOYSA-N 506.625 2.588 30 10 KFEE CC1(C)OB(c2n[nH]cc2C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2241495317 INHOIKKWWRFEJX-UHFFFAOYSA-N 502.380 2.977 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H](COCc3ccccc3)C(=O)O)cc2Cl)OC1(C)C 2269037612 KAYXIDAVWJBLST-HNNXBMFYSA-N 501.819 2.649 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@H]([S@](C)(=O)=NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282415742 LOYZOEXEJXHWGO-BYLKAPHFSA-N 520.504 2.843 30 10 KFEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282870835 YCRSHWQFJKALSI-DOTOQJQBSA-N 500.492 2.970 30 10 KFEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(O)c(OC)c1 2326763608 GBVGVTGXWPLQAC-UHFFFAOYSA-N 502.549 2.756 30 10 KFEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20827251 WRYOQLGRUDTUMD-YSURURNPSA-N 521.987 2.857 30 10 KFEE COc1cccc(/C=C2\SC(=S)N(/N=C/c3cccc(OC)c3OCC(=O)O)C2=O)c1OCC(=O)O 101012858 WQEXMTUJYLWUAR-IJPJTEISSA-N 532.552 2.866 30 10 KFEE COc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 103081007 NIZDYHYLVARPBI-UHFFFAOYSA-N 554.694 2.941 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc([N+](=O)[O-])c1O 104036407 SDVOGVOQONALTN-KTZMUZOWSA-N 526.457 2.810 30 10 KFEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O 253530227 PEPJAXXSCUKYOD-MPLQPUOPSA-N 563.688 2.694 30 10 KFEE biogenic COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)ccc21 254555471 SEWQRYLBEUYWAR-UHFFFAOYSA-N 529.575 2.574 30 10 KFEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 254706439 VGBBCSQCFBDKOS-UHFFFAOYSA-N 578.586 2.517 30 10 KFEE N#Cc1ccc(S(=O)(=O)Nc2cc(I)cc(I)c2)cn1 690432894 CODKGAIKRHGPLL-UHFFFAOYSA-N 511.082 2.963 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862699624 PFRXJBMSYOWTJY-IBGZPJMESA-N 519.348 2.886 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863942644 NGXRAIJCNMZRGV-DEOSSOPVSA-N 581.559 2.801 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1OC 1874238260 ZCWIIYOWXJWNBL-YSURURNPSA-N 536.408 2.822 30 10 KFEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874333169 IREBCLHZKHJMTF-HOPNPLPASA-N 512.592 2.600 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1/N=C/c1cc(Br)ccc1O 1874431351 QARZIEORPDSKFG-AUEPDCJTSA-N 503.382 2.995 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NCCc3ccccc3)C(=O)[C@@]12C 2297591280 DCVYVZLFALCFFL-NDEPHWFRSA-N 504.539 2.517 30 10 KFEE CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 13523926 FWNXEHQYIWGYHB-HDYLNDSGSA-N 525.646 2.629 30 10 KFEE biogenic NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3ccc(Br)cc3)[nH]2)cc1 104438366 CFONEHZDYJNJHU-SRZZPIQSSA-N 524.426 2.782 30 10 KFEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)c1 253562174 CYYROYVIAUXRTE-AWQFTUOYSA-N 502.469 2.815 30 10 KFEE Cc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 253568267 KZONBNNHTDIUQQ-ODCIPOBUSA-N 505.904 2.947 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 253570566 NTSQIVKAJDUWOT-LIMNOBDPSA-N 541.428 2.884 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862425272 UILJIDSSXRCYAY-FYSMJZIKSA-N 532.540 2.644 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568446 PEILPWYDMNOFKX-HSZRJFAPSA-N 522.514 2.539 30 10 KFEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCO)cc1OC 1862604396 CNKGBEQSHMISOV-RUZDIDTESA-N 526.586 2.999 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862632360 ZTIDTHYVTXLYAY-QHCPKHFHSA-N 506.511 2.793 30 10 KFEE COc1ccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN(C)CCO)cc1 1870324437 KFHACJDZNXCWKY-UHFFFAOYSA-N 522.627 2.769 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2)cn1CCCN1CCOCC1 1870739673 GEVMPXRSHICAGE-UHFFFAOYSA-N 510.635 2.771 30 10 KFEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870957722 KALGDPVKPMYWQJ-UHFFFAOYSA-N 500.555 2.610 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267705497 ITTWNUWYZLACIH-QHCPKHFHSA-N 521.470 2.663 30 10 KFEE CC[C@@H](CN(CC)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282837201 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CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870583906 NVGHXLUTHKPWFQ-UHFFFAOYSA-N 518.699 2.924 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)nc1C 1872719832 BQVJKJMALMRWCM-HUUCEWRRSA-N 509.606 2.610 30 10 KFEE COc1ccc(Cc2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1874240251 XFLAHXJRFYXYIM-YDZHTSKRSA-N 501.521 2.532 30 10 KFEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874333057 GHDNECFJVFXCCT-IPWRAFNYSA-N 524.603 2.673 30 10 KFEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2243388893 ORVDMIDSSHOJDE-UHFFFAOYSA-N 500.405 2.818 30 10 KFEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2267361702 GQADXLAMDUNZNG-HXUWFJFHSA-N 500.426 2.984 30 10 KFEE CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282489546 DWUOXLVLWBEGFE-OAHLLOKOSA-N 501.480 2.603 30 10 KFEE C[C@@H]1C[C@@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282497761 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COc1ccccc1NC(=O)[C@H](/N=N/c1ccc(C(=O)N=C2C=CC(=NN[C@H](C(C)=O)C(=O)Nc3ccccc3OC)C=C2)c(CN(CN)CN)c1CN)C(C)=O 1933290628 AKKPHSJPJKTTHO-XCJRQOBPSA-N 779.859 2.726 30 10 KFEE COc1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2296136241 WQRUZVJLBRWEDL-VWLOTQADSA-N 520.586 2.804 30 10 KFEE COc1cc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC 2325558899 GTIZKFBPXSRKNB-UHFFFAOYSA-N 512.544 2.833 30 10 KFEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1ccc(F)cc1 58944453 KOWJWSPTOLFURH-VUFATCQFSA-N 503.552 2.696 30 10 KFEE CC1(C)CC(=O)C2=C(C1)N(c1ccccc1F)C(=O)[C@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 100681717 CQDHEBUIVXOIOT-SFHVURJKSA-N 519.502 2.529 30 10 KFEE Cc1cc(C)c(C#N)c(SC2=C(N3CCOCC3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695529 QXVAUGGMPXYWJR-UHFFFAOYSA-N 518.643 2.531 30 10 KFEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)c([N+](=O)[O-])cc1O 1084032093 CVJCXZDFZOWVLW-UHFFFAOYSA-N 500.497 2.562 30 10 KFEE 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KFEE CCCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)s1 20913618 YGPZVZYDZTVJBV-UFFVCSGVSA-N 521.654 2.699 30 10 KFEE C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O 103527074 AYUNIORJHRXIBJ-WHCYGHKTSA-N 585.698 2.538 30 10 KFEE in-vitro COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc(OC)c1OC 104460409 KEFXEZSZGXCQEZ-RWPZCVJISA-N 612.694 2.995 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c(C)cc(C)cc21 254875653 BWFDWZFTYJFQGT-UHFFFAOYSA-N 515.657 2.977 30 10 KFEE 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)ON1C(=O)CCC1=O 504339174 CBFHDXFEGKQLNJ-YHPZRRTNSA-N 543.613 2.749 30 10 KFEE 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@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 936069676 QABCJBNUVVMWAL-KHXSTLGISA-N 711.890 2.649 30 10 KFEE in-vitro 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KFEE CCCCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCC(C(N)=O)CC1 1870358853 KPIGJJUFDNRPSP-UHFFFAOYSA-N 506.688 2.564 30 10 KFEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCCCO)cc(Br)c1OC(C)C 1874435309 YOQVKGWJFQKXJD-LSHDLFTRSA-N 500.419 2.829 30 10 KFEE C#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2010343084 PURHWQWVCKIMNE-SECBINFHSA-N 556.142 2.849 30 10 KFEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1 2255815820 UCUQDULMXZGSBS-UHFFFAOYSA-N 535.451 2.564 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2296503405 NXLKOEBUCUHZCA-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE COCCn1c(O)c(C(=O)CCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 2314625559 GKEJUZVDERKGPH-UHFFFAOYSA-N 513.597 2.863 30 10 KFEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1C 2362491257 AZRKJJJMINVYPA-INIZCTEOSA-N 510.322 2.615 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3O)n2)cc1 21040503 LYYWMZZYXYJMBD-OFJBCHTGSA-N 503.610 2.764 30 10 KFEE CCOCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 100992675 BBRRCGHEBIVTLJ-UOBPLZBXSA-N 532.688 2.973 30 10 KFEE CCCCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@]1(C)O 306146227 CUDHGRIZNLIHBG-WUHVMXLTSA-N 799.996 2.977 30 10 KFEE biogenic O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 575448373 GLPJBFGUGLWLPE-AXHZCLLHSA-N 524.684 2.947 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCC(C)C)s3)n2N)cc1 1084129541 OTSPUSLEYWKMMM-UHFFFAOYSA-N 521.654 2.555 30 10 KFEE 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]3c1ccc(O)cc1)C2=O 1614474505 ZZCKZGQBKUWXLP-HRQCUHHDSA-N 579.993 2.895 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCc2ccccc2)cc1 1865729861 URMRDOVJTXAMHQ-QFIPXVFZSA-N 514.582 2.558 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN(C(=O)C(F)(F)F)CC1 1869067309 NWRMUROJMWZGEY-OAQYLSRUSA-N 509.525 2.641 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)c(=O)cc1CN1CC(O)C1 1870324823 AYRFQGISSLAOFH-INIZCTEOSA-N 515.632 2.591 30 10 KFEE C=CCN(CC=C)C(=O)c1nonc1OCC(=O)Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC 1872678727 JDVNNTFDPTVLJJ-UHFFFAOYSA-N 506.537 2.625 30 10 KFEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@H](Oc4nccnc4C#N)C3)cc2)c1 1891998291 JJLDYSLDIASEBT-NRFANRHFSA-N 507.572 2.519 30 10 KFEE Cc1nc(I)c(I)n1C[C@](N)(C#N)C1(Br)CC1 2025905703 FCZSDRHXUHWSFD-SNVBAGLBSA-N 520.938 2.549 30 10 KFEE CC1(NC(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282492288 QNQUIRGSSFMXIM-UHFFFAOYSA-N 501.480 2.651 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282502285 IZCPKALVCWLSHO-UHFFFAOYSA-N 504.817 2.877 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505999 LWWPGGCHZCVEOH-LSDHHAIUSA-N 501.480 2.698 30 10 KFEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1 2282534950 JDHQEDPYZVXKEX-UHFFFAOYSA-N 563.505 2.649 30 10 KFEE C=CCN1C(=O)/C(=N\NC(=S)Nc2cc(C)c(Cl)cc2OC)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037231 QGXJYQACBCTZMV-QYQHSDTDSA-N 564.089 2.901 30 10 KFEE C=CCN1C(N)=C(C(=O)OCCCC)[C@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)c2ccccc21 20583263 OASGWPCMZOKJHZ-MHZLTWQESA-N 512.559 2.771 30 10 KFEE C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 33033264 WHJWYQPDNRDGMZ-UHFFFAOYSA-N 500.621 2.728 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)[nH]1)c1ccccc1O 253577306 WXJILCUKSFLANL-ZVBGSRNCSA-N 518.610 2.912 30 10 KFEE CC(CC(C)C)=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084333748 DJLNYJFADYBUGW-UHFFFAOYSA-N 509.658 2.780 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1ccc2c(c1)OCCO2 1862527753 FZQBQQKIHJOBJO-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1862685622 AZTFXRYBKGSYBQ-RUZDIDTESA-N 527.593 2.685 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1863846149 LNRIGHYHPWRZPC-QHCPKHFHSA-N 569.548 2.744 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)c1 1863865282 JAFDJTFBBYVQRT-HSZRJFAPSA-N 554.577 2.844 30 10 KFEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2ccc(CC)c([N+](=O)[O-])c2)[nH]1 1871619346 JDJRREZIIRPGOK-UHFFFAOYSA-N 518.578 2.578 30 10 KFEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 1874337470 HUFCTHUODGDLNE-RFJLOWGHSA-N 536.614 2.690 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)N3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282349395 YBDPFIJORAITCE-FQEVSTJZSA-N 515.441 2.708 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282840151 LMULDMZFFDPELN-LSDHHAIUSA-N 501.480 2.554 30 10 KFEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCCC2 20915622 FIHXXURMONXYGR-AUEPDCJTSA-N 501.594 2.601 30 10 KFEE CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CC)c2N2CCN(CCO)CC2)SC1=S 33468067 MOPOYKCRKOCHDG-HKWRFOASSA-N 503.694 2.554 30 10 KFEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1C 103092779 ACIJGAAUQROBDK-HHUUSFLGSA-N 511.575 2.571 30 10 KFEE 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(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1 257675751 YJLKXWCZWJGUAN-PKFJHZJWSA-N 754.782 2.593 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCc3nc(-c4cccnc4)no3)C(=O)C[C@H]1C)C2=O 1615247797 CUZRTSKGBSRZFQ-RMEDSBIJSA-N 524.917 2.968 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862486638 HUSRWQYIITZGQL-KBMIEXCESA-N 510.587 2.674 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862520490 JETITCQHGHCIQY-HSZRJFAPSA-N 511.531 3.000 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863898985 JXRMPMQKWFWMIY-XMMPIXPASA-N 539.541 2.594 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccncc2)c(C#N)c(C)c1C 1870234632 FZXSEAMXJRHXAG-UHFFFAOYSA-N 507.616 2.653 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874201011 PSMWBYVAGGXQDC-SOAGAIGUSA-N 510.532 2.863 30 10 KFEE Cc1cc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2267352293 JQOUYHJVTSRMJF-UHFFFAOYSA-N 569.530 2.991 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC(F)(F)C1 2282492316 QRAYMNWCUBVQKQ-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297640126 ZNPMAJFFZNNVII-UBFDMYDMSA-N 500.592 2.730 30 10 KFEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C\c1ccccc1)n2C[C@H](O)c1ccccc1 106085758 CJEHOPJNLRFIHG-IQUOKAMOSA-N 509.364 2.991 30 10 KFEE O=C(Oc1ccc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)c1cccnc1 254503806 DUAWMIUCRJWLPN-UHFFFAOYSA-N 525.612 2.642 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254628504 DCKQMKAJDJFGDE-XMMPIXPASA-N 504.564 2.898 30 10 KFEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2N)c(O)c1 1084281810 NCCTUYMQTIQVMO-UHFFFAOYSA-N 514.612 2.738 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=C(C)c3ccc(OC)c(OC)c3)n2N)c(OC)c1 1084539368 DHMQNNPOSORSTK-UHFFFAOYSA-N 501.569 2.593 30 10 KFEE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2CC[C@H](OS(=O)(=O)c3ccccc3[N+](=O)[O-])CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1307286667 HKSHWCHSPVVNRI-NZQKXSOJSA-N 697.745 2.946 30 10 KFEE 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]3c1cccc(O)c1)C2=O 1614472739 GUYRXCNMHMZTSS-LFRHFSCHSA-N 579.993 2.895 30 10 KFEE 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](COCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848433360 RXQIFWKKXCWTNR-MPSYRVAASA-N 743.803 2.772 30 10 KFEE CN1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)cc2)CC1 1870141628 BMRGKKRHKSBKAR-UHFFFAOYSA-N 512.574 2.538 30 10 KFEE CC1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)CC1 1870155692 ZWJUDXQRPCWWAE-UHFFFAOYSA-N 528.529 2.908 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890649254 SLCZLEYFCGQCHQ-RPBOFIJWSA-N 519.675 2.691 30 10 KFEE COc1ccc2sc(N3CC(C(=O)N4CCC(OCC#CCN5CCN(C(C)C)CC5)CC4)C3)nc2c1 1890773383 OUSJGAMFRVAIAT-UHFFFAOYSA-N 525.719 2.778 30 10 KFEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2cccc(Br)c2)[C@@H](C#N)C(=O)N3)CC1 72444646 JQSMPKPLNDWIME-HZPDHXFCSA-N 500.353 2.536 30 10 KFEE N#C/C(C(=O)N1CCCC1)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 102963837 BDXRAGOCRVQYML-FIKJPGFWSA-N 556.629 2.874 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[nH]1 253576009 VHSPEDGQHRYWRO-LGJNPRDNSA-N 587.663 2.727 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cc(=O)n(-c4ccccc4)[nH]3)C(=O)[C@]12C 1075950117 DRBDQEPLMMHZSB-GHMVGRGESA-N 515.522 2.837 30 10 KFEE CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@H]3C[C@H]4CC[C@H]5[C@H](CC[C@@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@]4(C=O)C[C@@H]3O[C@]12O 1076500170 OXKMZIABKYHLAR-IUGIAICUSA-N 574.667 2.572 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C/Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C(=O)C[C@@H]1C)C2=O 1615247779 BQIJWEHUKMPMPD-SGTQVQPGSA-N 604.081 2.927 30 10 KFEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2[N+](=O)[O-])cc1 1858997704 PWSGWRGMVOJDTG-UHFFFAOYSA-N 507.528 2.878 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N[C@H](C)c2ccc(CC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865730558 RXHMHQOHPMJOKO-VGOFRKELSA-N 516.598 2.783 30 10 KFEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3)c2)CC1 1866593600 HHXKSRVWXKBRRH-RUZDIDTESA-N 517.611 2.604 30 10 KFEE C[C@H]1CN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C[C@H](C)O1 1870349364 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C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(C)c(C)c2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037220 JAOHTGQOKNAXLD-ROMGYVFFSA-N 513.645 2.548 30 10 KFEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]1)CC2 104455381 GHDIBMQONXLCCB-RPPGKUMJSA-N 542.618 2.971 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)cc1 1084069329 XJRUAKREWSHIBI-UHFFFAOYSA-N 548.607 2.626 30 10 KFEE COc1cc([C@H](CC(=O)N[C@@H]2CONC2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615248466 MSAYYYCALAZFDN-NUFMRRSWSA-N 617.007 2.526 30 10 KFEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1858986044 MIYOJCNIEBJHMG-UHFFFAOYSA-N 517.520 2.548 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863872677 XYXPQYYOBIXLBS-SSEXGKCCSA-N 651.738 2.883 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)c2ccccc2)cc1 1867650407 WNJIVOCRJCCKIG-UPVQGACJSA-N 510.506 2.528 30 10 KFEE 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KFEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(c3nc(O)cc(CSC(C)C)n3)CC2)nc1C 1859431218 SNQMEXRXBOFHBR-UHFFFAOYSA-N 506.654 2.692 30 10 KFEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862614745 FQMGDFDSOUREQE-NPMXOYFQSA-N 524.482 2.895 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863866466 CUYZROJFBFCRFO-XMMPIXPASA-N 581.559 2.801 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864892523 KMBDDIKEBDZUON-QGZVFWFLSA-N 544.446 2.962 30 10 KFEE C[C@@H](C(=O)N=c1[nH][nH]c(CC#N)c1C#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865889583 MMPSNJQYPHNDPC-YFKPBYRVSA-N 851.906 2.811 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1891084526 AVDOIXIQMPMGGY-NDEPHWFRSA-N 558.789 2.786 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3csc(NC(=O)c4cccs4)n3)CC2)CC1 1891234333 OMAAMUJBAQOMFD-UHFFFAOYSA-N 501.678 2.719 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891613281 UJRWQHMYWPKUBI-GDLZYMKVSA-N 587.186 2.878 30 10 KFEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2296147188 JWHUMJSOOGMNAI-QFIPXVFZSA-N 575.412 2.688 30 10 KFEE Cc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 14161377 TXHULHWXPZDNHW-JOCHJYFZSA-N 523.663 2.663 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 105375473 MABVKIZEDNSVPZ-WSDLNYQXSA-N 532.608 2.967 30 10 KFEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc2c(c1)OCCO2 253565655 HZIGAKFPHKRRHV-SRZZPIQSSA-N 514.480 2.959 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)Nc3ccc4c(c3)OCO4)C(=O)[C@]12C 1075951007 ZULCXLUMJJURPT-PJYIVQDXSA-N 520.494 2.526 30 10 KFEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1C 1084037061 RCPRQEPCNHGHFP-UHFFFAOYSA-N 543.679 2.765 30 10 KFEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1084206913 HRHBOZCEWVZIIR-UHFFFAOYSA-N 517.641 2.543 30 10 KFEE C=CCCC(=O)O[C@H]1[C@H]2[C@](C)(C(=O)[C@@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@]1(O)C3(C)C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O 1775964664 YATCJQWNKUIXRR-GWCZTMQWSA-N 785.884 2.912 30 10 KFEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccc(F)c(Cl)c2)[nH]1 1871655126 UUVUNTANSHUJMI-UHFFFAOYSA-N 518.018 2.732 30 10 KFEE O=C(CCOCCNC(=O)c1ccc(NC(=O)O[C@@H]2CCC=CCCC2)cc1)ON1C(=O)CCC1=O 2049382466 SSNQFWBRLAMCDF-HXUWFJFHSA-N 501.536 2.868 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267712205 COHRRNJIVZWPQC-QJCAQRTLSA-N 506.477 2.501 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)Nc3ccccc3)C(=O)[C@@]12C 2297591176 VUGOGLQEAHHCMH-MHZLTWQESA-N 505.527 2.980 30 10 KFEE C=CCn1c(C(=O)NCCN2CCOCC2)cc2c(N3CCN(CC=Cc4ccccc4)CC3)ncnc21 2324591587 LLPWIFXQCAUDBC-UHFFFAOYSA-N 515.662 2.515 30 10 KFEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 2671547 QRHPRJOIGNXCIC-FCKOQQNDSA-N 506.580 2.990 30 10 KFEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)n3cnc4sc(C(=O)OCCOC)c(C)c4c3=O)cc21 19978277 JFJGBWXFXJQUNH-HNNXBMFYSA-N 511.556 2.925 30 10 KFEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 101783046 IJFREWFQSUQAAU-CJJGVWJISA-N 548.731 2.711 30 10 KFEE CCc1nnc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)o1 253574355 SMNGPYMRSUNIBS-DENHBWNVSA-N 560.232 2.835 30 10 KFEE CO[C@@H]1c2oc3c(c(=O)c2[C@H](OC)C[C@@H]1O)C(=O)C1=C2C(=O)c4c(cc(C)n(N/C(C)=C(/C)O)c4=O)C=C2C[C@@H]2OCOC3=C12 256980728 WGPBBJROUQQTBF-IRNKXTGGSA-N 618.595 2.863 30 10 KFEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccco1 1084135088 VBVWGVILANKVSF-UHFFFAOYSA-N 545.217 2.670 30 10 KFEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1858657755 GZBLWLMXTYTQKI-UHFFFAOYSA-N 503.493 2.505 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(F)cc2)cc1 1862627410 MGDHRVYHCPRNJD-JOCHJYFZSA-N 510.499 2.980 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)c1 1862701035 UZGKQISZGBAKRF-QHCPKHFHSA-N 524.551 2.575 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2C 1865223711 CMBSEJPNBGNDFN-OAQYLSRUSA-N 509.607 2.933 30 10 KFEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870112208 TULMQZDIZGREQP-UHFFFAOYSA-N 551.357 2.760 30 10 KFEE COC(=O)[C@@H]1C[C@@H](Oc2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CN1C(=O)OCc1ccccc1 2280700644 KDCCGCWCMQHKCY-MJGOQNOKSA-N 500.332 2.851 30 10 KFEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO 2297639917 RJEHFICEWKFKNX-DQHGQSEYSA-N 554.684 2.650 30 10 KFEE COC(=O)CSc1nnc(C2CCCC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331080307 CYCLKAPQWMCLKN-UHFFFAOYSA-N 503.625 2.803 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080396 BPBOVHOHNAQGPH-QUCCMNQESA-N 518.464 2.943 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cc1 1083904039 PURKKDUYHHCYAM-UHFFFAOYSA-N 565.397 2.950 30 10 KFEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cn1 1084237707 HVQPHXVRNZMRTL-MRXNPFEDSA-N 531.668 2.619 30 10 KFEE CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1857788641 SRPHMISUTWFFKJ-NNKRGMDGSA-N 516.675 2.929 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862423700 JFGFZJIITXCJKE-JOCHJYFZSA-N 518.513 2.901 30 10 KFEE CCCC[C@H](NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866909729 SUFIUMDSFLXRHH-UIOOFZCWSA-N 537.686 2.795 30 10 KFEE C[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282311568 KBYPMRYHPQGVNK-MNOVXSKESA-N 516.800 2.921 30 10 KFEE CC(C)(C)OC(=O)N1CCC[C@]1(C)CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282836064 FILOKCJOGDOCAL-OAQYLSRUSA-N 501.480 2.651 30 10 KFEE CCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2320988417 CYMIWWOBMIQAJX-UHFFFAOYSA-N 531.664 2.630 30 10 KFEE Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N\CCN1CCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 100104974 JTKIHPSWWQMBIS-AZPZLBQMSA-N 533.545 2.567 30 10 KFEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075790 JOSJBKHXZOADIN-JPZYQRIQSA-N 609.701 2.766 30 10 KFEE C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)S(=O)(=O)c1ccc(OC)cc1 103181251 DKLPMVZERBOJLP-UHFFFAOYSA-N 549.671 2.898 30 10 KFEE CNS(=O)(=O)c1cc(OC)c(N/N=C2\C(=O)C(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)=Cc3ccccc32)cc1C 137011589 ICDJQHYMSIFZRR-GIBOGKFOSA-N 560.592 2.502 30 10 KFEE in-vitro Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)ccc12 255966685 CGHJNIDVCUBKPA-HZFUHODCSA-N 733.823 2.596 30 10 KFEE CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 257631879 XUJMHSCMPCZWOV-MFVSRDGDSA-N 674.828 2.949 30 10 KFEE biogenic COc1cc(C=NNc2nc(SCC(=O)NC3CC(C)(C)NC(C)(C)C3)n[nH]2)cc(OC)c1OC 1084307659 WLIGMYDQNXIBKI-UHFFFAOYSA-N 505.645 2.794 30 10 KFEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OCc4ccccc4)cc3)n2)s1 1084483345 PNSQQCZPBXQMCB-UHFFFAOYSA-N 555.671 2.989 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862609869 WXTMVNJQRPYXCS-QHCPKHFHSA-N 507.499 2.957 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863967136 GTYJFCXHOXNMBP-GDLZYMKVSA-N 666.709 2.783 30 10 KFEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2cc3c(cc2Br)OCCO3)CC1 1866869099 YUENAJPKNPLRHC-ROUUACIJSA-N 549.447 2.674 30 10 KFEE C=CCn1cc(OCC(=O)N2CCC(C)CC2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 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1870638889 YUDWYCLHDLNETH-UHFFFAOYSA-N 517.424 2.787 30 10 KFEE Cc1ccnc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2255634689 BAMTWTQYNICGGE-UHFFFAOYSA-N 534.463 2.837 30 10 KFEE Cn1cc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B1OC(C)(C)C(C)(C)O1 2267180993 LYFRMTDXFCKLCJ-NRFANRHFSA-N 539.486 2.571 30 10 KFEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2267355675 MLLOMFJREWJFCY-UHFFFAOYSA-N 568.502 2.774 30 10 KFEE CC(C)(C)OC(=O)N[C@]1(C)CCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282833561 IRRXMXZWLGRCLH-OAQYLSRUSA-N 501.480 2.651 30 10 KFEE CC(C)(C)OC(=O)N1CCOCCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282835818 YOHDUZBGBGCJNN-UHFFFAOYSA-N 502.826 2.812 30 10 KFEE CC(C)(C)OC(=O)NCC(C)(C)OCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2295845004 LIQQAKGJIVNMPP-UHFFFAOYSA-N 504.480 2.646 30 10 KFEE COc1ccc(OCCCc2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326286952 JJAVFODJVYKXHO-UHFFFAOYSA-N 515.548 2.944 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)cc1OC 2327826999 FQJFTWWVARPVIC-KRWDZBQOSA-N 532.667 2.919 30 10 KFEE COCCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331292783 HDQNASXPORLYQG-UHFFFAOYSA-N 504.569 2.570 30 10 KFEE Cn1nc(Br)c(Br)c1CNC(=O)c1ncsc1B1OC(C)(C)C(C)(C)O1 2364435112 LHNYFVCVFRTQRP-UHFFFAOYSA-N 506.029 2.631 30 10 KFEE COCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 38620999 QRPNYASXRWIECQ-ZDLGFXPLSA-N 501.561 2.994 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068194 MCYDDGFUZQTZQY-GDLZYMKVSA-N 565.648 2.773 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C 103221397 HHPRRXSHAJTGON-SPICPHANSA-N 555.628 2.969 30 10 KFEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4ccccc4OCc4ccccc4Cl)[nH]3)nc2n(C)c1=O 105381946 UCFUFHOXGDEKCX-OPEKNORGSA-N 537.993 2.908 30 10 KFEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565536594 JYOBYKXWDWDTOD-RKBLWCKCSA-N 684.739 2.627 30 10 KFEE C[C@@]12CC/C(=N\OCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CO 1565536781 KLXRCIONDXDWCO-IUJVFPCYSA-N 621.731 2.879 30 10 KFEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863968173 ZUHLLUXWNYFYJQ-VWLOTQADSA-N 555.584 2.929 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1864327000 NRCRZKQHWBGDIF-HSZRJFAPSA-N 509.651 2.809 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 1892053630 LNEOWCIZBJFRLB-HSZRJFAPSA-N 511.604 2.525 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N3CCC(NC(=O)C(F)(F)F)CC3)cc2Cl)OC1(C)C 2270586177 KXWVLWQJFPHEJC-UHFFFAOYSA-N 502.773 2.532 30 10 KFEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)sc1B1OC(C)(C)C(C)(C)O1 2282840079 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C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1864320241 NQKUELHREQXOEB-VWLOTQADSA-N 544.656 2.928 30 10 KFEE N#Cc1c(NC(=O)COc2cn(Cc3ccccn3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870324279 CXBIYIMVWKRJIM-UHFFFAOYSA-N 505.600 2.563 30 10 KFEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874292462 DXBMVDQFMRDBQQ-WYMPLXKRSA-N 500.537 2.980 30 10 KFEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282492444 OYMVSVGYOLBLSV-HNNXBMFYSA-N 501.480 2.509 30 10 KFEE Cc1nn(C)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282573531 BMWJWWGBNSJRLM-UHFFFAOYSA-N 565.521 2.956 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)NCCN(CC(=O)O)Cc3ccccc3)cc2Cl)OC1(C)C 2284398722 BCAUBSMTXOKXMQ-UHFFFAOYSA-N 514.862 2.566 30 10 KFEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCC(=O)OC 2293850309 KAGIAHQQUJWSKS-UHFFFAOYSA-N 508.483 2.761 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081197 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524.551 2.835 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 1863937627 FLHARZHHSCDYNN-SANMLTNESA-N 548.596 2.656 30 10 KFEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868782412 ILIXNXZVKXZOSW-PGRDOPGGSA-N 510.620 2.786 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(OC)cc1OC 1874200557 DSEJNOXAENMZLA-FCLYZYNOSA-N 525.587 2.972 30 10 KFEE Cc1ccnc(N=c2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)n[nH]2)c1 1891244133 KVJCSUGDRBZDQJ-IZLXSDGUSA-N 556.696 2.960 30 10 KFEE CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33447451 YENZAPKFNUNZLF-UYRXBGFRSA-N 518.661 2.583 30 10 KFEE Cc1cc(C)nc(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)n1 526651921 BCZOYGLCQVLYMG-UHFFFAOYSA-N 506.569 2.602 30 10 KFEE COC(=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@@H]1CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@H]3[C@@]13O[C@@H]23 1076499505 ADDLXGZBTXNVDS-DFZAQSGZSA-N 588.650 2.516 30 10 KFEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1083886520 VLBLDQDCLQUNNR-UHFFFAOYSA-N 572.717 2.849 30 10 KFEE N#C[C@H](C(=O)CN1CCN(c2nnc(Cc3ccc(F)cc3)c(O)n2)CC1)c1nc2ccccc2s1 1859428258 RMDWRBURXXYVDW-GOSISDBHSA-N 503.563 2.915 30 10 KFEE CCCCCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)Cc1cc(Cl)ccc1S(=O)(=O)CC 1861006301 WKBJWFQLNWNCIO-LJQANCHMSA-N 502.077 2.903 30 10 KFEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc1 1862527667 DFYOUGYTONHXTH-LJQANCHMSA-N 501.333 2.950 30 10 KFEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=C(c2ccc(OC)cc2OC)C1=O 1863415210 GZVIYTDKVWROES-UHFFFAOYSA-N 521.555 2.673 30 10 KFEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891594207 OFWHFUMOBPWSBH-BJKOFHAPSA-N 507.616 2.822 30 10 KFEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(Cc4nnnn4-c4ccc(C)cc4)CC3)n[nH]2)c1C 1891780991 DRSMFFJLXDUTEZ-UHFFFAOYSA-N 500.611 2.708 30 10 KFEE CC[C@]1(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282835890 BTLUSJRZMCHDOH-NRFANRHFSA-N 501.480 2.651 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C 2296103076 OGJAXFSYDLISIK-NRFANRHFSA-N 501.967 2.825 30 10 KFEE CCN[C@@](C#N)(Cn1c(C)nc(I)c1I)C(C)(C)OC 2366279489 AVEQMCNXVQNOMH-ZDUSSCGKSA-N 502.138 2.698 30 10 KFEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 631701 XSCLQOYGDJIDGC-NXLSWJSLSA-N 543.601 2.626 30 10 KFEE COc1cc(OC)nc([C@@H](c2ccccc2)N2CCN(/C(O)=N/S(=O)(=O)c3ccc(C)cc3)CC2)n1 16080291 YKIZWCAOOYZYMV-HSZRJFAPSA-N 511.604 2.812 30 10 KFEE CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 100873732 RNOQAFHPNIEKQO-SANMLTNESA-N 537.613 2.639 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(OC)c3O)[nH]2)cc1 105379185 AGOHXILPLBDGOZ-CHOFVFFHSA-N 533.636 2.773 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)[nH]1 253570492 NRCLPMCIBVHXCO-STBIYBPSSA-N 623.765 2.924 30 10 KFEE C[C@]1(C(=O)O)C[C@H](O)[C@@H](CC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 504695076 VQOCGEDVOQRNED-RXESEJICSA-N 512.511 2.968 30 10 KFEE biogenic O=C(CCSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084173816 XDYRZWCBRJSYAB-UHFFFAOYSA-N 610.516 2.861 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccccc2Cl)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862440716 PXHLLIFUHMWVPN-FQEVSTJZSA-N 501.879 2.734 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3csc(NC(=O)c4cccc(F)c4)n3)CC2)CC1 1890681056 BCGDDWYJZGEYBS-UHFFFAOYSA-N 513.639 2.797 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CC[C@@H]3NC(=O)OCc3ccccc3)cc2F)OC1(C)C 2267703077 PYAWEJVQHWMOFY-SFTDATJTSA-N 504.389 2.861 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2267723815 ZLRSDEKOXRHETQ-UHFFFAOYSA-N 573.493 2.821 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCC(=O)Nc3nccs3)C(=O)C[C@H]1C)C2=O 2297730977 PAANYJPICWDQKR-WYVULQQZSA-N 519.963 2.808 30 10 KFEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OC(=O)c1ccccc1 2322617073 RPDOKLSWHOZRLF-QGZVFWFLSA-N 516.963 2.930 30 10 KFEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 100874613 LSZCDSYLJRGZKN-SANMLTNESA-N 537.613 2.640 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C 103105712 QSODEOVUHIDZHK-JRURIKFDSA-N 555.628 2.969 30 10 KFEE C#CCN1C(=O)[C@@H]2[C@H](c3cccc(C(F)(F)F)c3)N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 247966520 BXZLUPPDVUAGCK-KGYLXKDPSA-N 501.417 2.558 30 10 KFEE C[C@]1(C(=O)O)C[C@H](O)[C@H](CC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 504695077 VQOCGEDVOQRNED-SNGPPJGRSA-N 512.511 2.968 30 10 KFEE biogenic COc1cc(C=NNc2nnc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n2N)cc(OC)c1OC 1083995852 HHETUTINDNUBDJ-UHFFFAOYSA-N 554.633 2.711 30 10 KFEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1861613559 RGHQBWYJROWZRP-GHTZIAJQSA-N 513.978 2.657 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1862131260 SWEURCYRMACRBC-OAQYLSRUSA-N 513.566 2.509 30 10 KFEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3cccc(Br)c3)cc2C1=O 1870141893 PGHHBAZHHNIYAJ-UHFFFAOYSA-N 509.320 2.786 30 10 KFEE COc1cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc(OC)c1OC 1870142333 AOAPRQLAYKYPRG-UHFFFAOYSA-N 504.503 2.669 30 10 KFEE C=CC1(O)CN(C(=O)c2cc(I)cc(I)c2I)C1 2074472202 SXUROMVGZCMLLI-UHFFFAOYSA-N 580.929 2.873 30 10 KFEE CC1(C)OB(c2ccsc2S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2255941957 LOVCNJHAURDUJR-NZSAHSFTSA-N 504.439 2.735 30 10 KFEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1nccnc1B1OC(C)(C)C(C)(C)O1 2267882707 WISJDRBHLRBGPM-UHFFFAOYSA-N 549.478 2.704 30 10 KFEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2cccc(Br)c2)[C@H](C#N)C(=O)N3)CC1 72444645 JQSMPKPLNDWIME-HOTGVXAUSA-N 500.353 2.536 30 10 KFEE CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(C(C)=O)C2 101156600 AUGCZHGXAFJFPL-UHFFFAOYSA-N 557.654 2.900 30 10 KFEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)n3N)CC2)o1 104459629 ZWBNEOAFGNKCSP-UHFFFAOYSA-N 574.715 2.627 30 10 KFEE CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C[C@@H]4O[C@H]4C=C[C@H](OC(=O)CC)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 725391331 XSFFBWHTPMOLEV-UDMVJMCMSA-N 886.042 2.940 30 10 KFEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)SC1=Nc1ccc(F)cc1 725391834 KOWJWSPTOLFURH-FQEVSTJZSA-N 503.552 2.696 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2 1862609404 MHPBRKUNOXYESD-HSZRJFAPSA-N 509.515 2.667 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865228201 ZGLQVFKYPGZDBF-SANMLTNESA-N 545.640 2.585 30 10 KFEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1S(C)(=O)=O 1866892354 IHZJKHDBLRMJIT-HSZRJFAPSA-N 535.578 2.875 30 10 KFEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1S(C)(=O)=O 1866893539 ZFILJYITDHDCBD-HSZRJFAPSA-N 535.578 2.875 30 10 KFEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866908115 FDDQULLTIAFTSX-LMSSTIIKSA-N 587.702 2.553 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868610417 AZOTXQNNTQSXKJ-VWLOTQADSA-N 520.605 2.915 30 10 KFEE CC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)cc2C1=O 1870144323 XRJPITIVJVIZNU-KRWDZBQOSA-N 512.574 2.538 30 10 KFEE C=CCn1c(C(=O)NCCOc2ccc(OC)cc2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873595812 TYACFFVCRWQARM-UHFFFAOYSA-N 514.590 2.551 30 10 KFEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(COc3nccnc3C#N)CC2)C4)c1 1892236314 OOLMDWPWVWMVCD-HXUWFJFHSA-N 542.625 2.734 30 10 KFEE CN[C@@](C#N)(Cn1c(C)nc(I)c1I)C1(Br)CC1 2085677122 SFXMFVDOKVLFDL-NSHDSACASA-N 534.965 2.810 30 10 KFEE CC1(C)OB(c2cccc(CS(=O)(=O)N3C[C@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2282843786 SFPABKXFCHHTSJ-AKIFATBCSA-N 512.437 2.815 30 10 KFEE CCCCCCCN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O 2296179600 KYGFGHYQPQFOPA-JOCHJYFZSA-N 549.628 2.681 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068338 WZNJRBCUOZNPAY-WJOKGBTCSA-N 600.653 2.568 30 10 KFEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1 104458467 VHWMOWURHCALKM-LSHDLFTRSA-N 531.649 2.618 30 10 KFEE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 104459723 KNOPQZWHWJEOCL-UHFFFAOYSA-N 550.670 2.623 30 10 KFEE N#CC1=c2oc(=O)/c(=C\c3ccccc3I)n2-c2oc(N)nc2[C@H]1c1ccccc1I 150405802 JAIZPONMOMXVQH-NDCSFFLDSA-N 634.171 2.858 30 10 KFEE CC(C)[C@@H](NC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O 1857792131 IMBGHUHYLUKXPQ-ABYGYWHVSA-N 589.693 2.652 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863872494 WOERJLOYNBNOOK-AREMUKBSSA-N 539.629 2.555 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864321798 AKQDDZBBCOEYHB-SFHVURJKSA-N 519.524 2.827 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867491902 VNUUPJACLVYLAP-RHLLTPQKSA-N 596.596 2.712 30 10 KFEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCOCC2)cc1 1868794326 BESSPOWZSUBBDY-RPWUZVMVSA-N 524.643 2.536 30 10 KFEE COc1cccc2c1/C(=N/c1ncnc3c1ncn3[C@@H]1C[C@@H](O)[C@H](CO)O1)c1[nH]c(O)c3cc4c(c-2c13)OCO4 2037625385 UJUDOVXXLPFCGM-WKEOIKCLSA-N 542.508 2.541 30 10 KFEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@H]3CC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267471965 WYBKGUMVWSKOOU-YADHBBJMSA-N 500.426 2.863 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282488981 DYRDIYCKWXTCEH-HNNXBMFYSA-N 501.480 2.555 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325881751 NNUFCCFKNYFTIC-INIZCTEOSA-N 511.560 2.669 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CCCO2)cc1OC 2330939377 ZNBZOJFKPPWYEC-LJQANCHMSA-N 518.640 2.625 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068513 MTPQPOYGXKGWFE-URAOTHONSA-N 577.659 2.915 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084443068 NNWNRWURAQXFSB-UHFFFAOYSA-N 530.592 2.674 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862597558 VNAIQBHYRKDUOS-HSZRJFAPSA-N 524.551 2.922 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864318027 OJBFDXPWXIBMSF-XMMPIXPASA-N 519.577 2.891 30 10 KFEE CC[C@](C)(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867693083 LRQQREQLCVUGRX-RDGATRHJSA-N 533.050 2.949 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCC)c(CN(C)CCO)cc2=O)nc1C 1870323393 OXDHEXYMNVSJQJ-UHFFFAOYSA-N 520.652 2.978 30 10 KFEE CCCCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN(CCO)CCO 1870550949 XWAOVWBVGBLOGG-VWLOTQADSA-N 523.715 2.792 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874278453 SDWNNJVEFMHHNY-SWKNLOBNSA-N 505.597 2.566 30 10 KFEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 2314425991 FTRZNNYKAAKUOC-UHFFFAOYSA-N 567.737 2.615 30 10 KFEE CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 84619285 ALPSEMFPAVSKJO-WCGKEEAASA-N 516.675 2.929 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1C 100873776 RNSXMVWEBSDSDS-HHHXNRCGSA-N 551.640 2.949 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1C 100873777 RNSXMVWEBSDSDS-MHZLTWQESA-N 551.640 2.949 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208079433 PQISEBLJAQKXTJ-PZJWPPBQSA-N 580.557 2.728 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157713 QVJJEYVZHPKBNR-VWLOTQADSA-N 534.590 2.907 30 10 KFEE O=C(CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1=O)ON1C(=O)c2ccccc2C1=O 1772788701 DPAIKZDTKUZOSV-UHFFFAOYSA-N 525.517 2.834 30 10 KFEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869927844 FOBDXHOZMADVNU-HSZRJFAPSA-N 519.583 2.593 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1CCCN1CCCC1=O 1870640715 QEXQHMKAGDOUIP-UHFFFAOYSA-N 522.646 2.739 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3F)CC2)CC1 1891340724 QADYMDYKCLUSEL-UHFFFAOYSA-N 516.477 2.787 30 10 KFEE Cc1nc(S(=O)(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(B2OC(C)(C)C(C)(C)O2)n1C 2247952380 MUYJCGWWBWFEIJ-UHFFFAOYSA-N 566.489 2.845 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282842287 VWWCOQDKYJJDQJ-AWEZNQCLSA-N 501.480 2.650 30 10 KFEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460225 UGEUQOFWFRFNIN-UHFFFAOYSA-N 517.677 2.646 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccccc1Br 20527364 ISCXCXVNGOFVHC-DNTJNYDQSA-N 507.330 2.545 30 10 KFEE C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1C 100873780 XQPYIKSHEHSKML-HHHXNRCGSA-N 549.624 2.725 30 10 KFEE Cc1ccc(S(=O)(=O)N=C2C=C(ON=C3C=CC(=O)C=C3)C(=O)C(ON=C3C=CC(=O)C=C3)=C2)cc1 100999567 GDNABPZHKCFKKO-UHFFFAOYSA-N 503.492 2.611 30 10 KFEE COC[C@@H]1OC(=O)/C(=C/N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C 604377337 WGWZWGOVZXLJKU-LJAQZOQNSA-N 692.762 2.887 30 10 KFEE biogenic Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2cccnc2)n[nH]1 1084525852 AISPTTLCXPSDCA-UHFFFAOYSA-N 518.607 2.707 30 10 KFEE 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CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)CC1 2282179664 VMYBZVCYRUMHEL-UHFFFAOYSA-N 561.489 2.706 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100992823 VVQUIRCVBGPKRJ-DEDYPNTBSA-N 541.630 2.707 30 10 KFEE O=C(CSc1nnc(N/N=C/c2cccc(Cl)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104441257 HUFURMGZLGGGAF-YDZHTSKRSA-N 536.039 2.656 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080311 BPBOVHOHNAQGPH-UYAOXDASSA-N 518.464 2.943 30 10 KFEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(/C=N/O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O 504217472 PEPJAXXSCUKYOD-DTCDEIMZSA-N 563.688 2.694 30 10 KFEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=NO)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1O 1081167913 PEPJAXXSCUKYOD-FOSPTAJRSA-N 563.688 2.694 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1N 1084249341 UMGBFVWSRJHNBL-UHFFFAOYSA-N 531.952 2.647 30 10 KFEE CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1Oc1ccc(C(=O)/C=C/c2ccccc2)cc1 1565535415 JSSYUFYKKJGNOD-RUZRIYGYSA-N 553.564 2.618 30 10 KFEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863932248 LWUCBZGJFDBEOD-HHHXNRCGSA-N 552.672 2.909 30 10 KFEE Cc1nnc(NC(=O)COc2cn(C[C@H](C)O)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)s1 1870304848 KWSIVZLRNCECQO-LBPRGKRZSA-N 514.633 2.891 30 10 KFEE CC(=O)NCc1nnc(SCCCO)n1/N=C/c1cc(Br)cc(Br)c1O 1874435109 NGYHMCMJKCIAMP-FBCYGCLPSA-N 507.208 2.502 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C 2296082493 HKQLUNSASHGGBW-HSZRJFAPSA-N 541.601 2.579 30 10 KFEE COC(=O)CSc1nnc(CCc2cccc(OC)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328648576 HZOJNPODVCLMDD-UHFFFAOYSA-N 513.532 2.899 30 10 KFEE CCCOc1ccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(CC)cc2)cc1 13563598 WLWPZDZWDICHBI-HXUWFJFHSA-N 520.590 2.660 30 10 KFEE Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(OCC(N)=O)cc1 100874642 CTAGZOUWGABLQE-MHZLTWQESA-N 551.640 2.804 30 10 KFEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075644 ILZJOFQNNPUXKN-HKBQPEDESA-N 602.669 2.792 30 10 KFEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 254340357 JLWNGFBKLDCPJK-XMMPIXPASA-N 506.580 2.990 30 10 KFEE CC[C@@H](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 504818124 GUZLDXZWVDPPFB-PGXJXJEASA-N 573.683 2.504 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862603621 DIZXHIYUJQTGEM-LJQANCHMSA-N 519.348 2.973 30 10 KFEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862609312 JOVYFULVYLPIQK-DEOSSOPVSA-N 508.527 2.763 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903879 JNCIRWMVVJDXQS-MHZLTWQESA-N 553.656 2.863 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OC(C)(C)C)cn1CCc1ccc(S(N)(=O)=O)cc1 1870447089 ZIYMGYSJADGYBF-UHFFFAOYSA-N 517.648 2.633 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870502332 GJHMWCKWXIAFNA-UHFFFAOYSA-N 510.576 2.739 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874200456 BFCYTILTDIXKEF-UPVZUOOXSA-N 510.532 2.863 30 10 KFEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCO[C@H](C(=O)N3CCC(F)(F)CC3)C2)CC1 1892046225 ALTKYWNBOMINHJ-SFHVURJKSA-N 519.574 2.976 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)N3CCc4ccccc4C3)C(=O)[C@@]12C 2297591351 YMUPMGXXRIJHKA-LJAQVGFWSA-N 516.550 2.743 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 2332188407 KMPWTHOJUFCEGJ-UHFFFAOYSA-N 517.590 2.880 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)n2N)cc1OC 20292207 MJQBMWREJKGKMA-LSHDLFTRSA-N 506.386 2.948 30 10 KFEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccccn1 104031468 OPPSBALCZIOXJR-QPSGOUHRSA-N 542.217 2.794 30 10 KFEE CN(CC(=O)N1CCC(CN(C)c2ncccc2C#N)CC1)c1nc2c(S(C)(=O)=O)cccc2s1 1891841013 FINUISFNPCJCCT-UHFFFAOYSA-N 512.661 2.778 30 10 KFEE C#CCOCCNC(=O)c1cc(I)cc(I)c1I 2069490079 SVPNYDCUUFQWBT-UHFFFAOYSA-N 580.929 2.880 30 10 KFEE CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314459877 OXMGTNSCXPPMEN-SFHVURJKSA-N 515.705 2.961 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cn1 59914111 HPMHPYCNNJQWGK-HCBMXOAHSA-N 517.925 2.684 30 10 KFEE COc1cc(OC)c([C@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 101429819 AVRGOWRTRTYZQW-KSFYIVLOSA-N 533.541 2.793 30 10 KFEE Cc1cc(C)nc(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)n1 526651825 ZWVAMOONQUJSBH-UHFFFAOYSA-N 506.569 2.602 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cccc(O)c3)n2N)sc2c1CCCC2 1084014070 DHEIHEXRPAKLFN-UHFFFAOYSA-N 515.621 2.991 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc(OC)c1OC 1084126917 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2.921 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)ccc3O)n2)cc1 1084549881 UAICVJNQRMXFDF-UHFFFAOYSA-N 510.001 2.639 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862425273 UILJIDSSXRCYAY-GYCJOSAFSA-N 532.540 2.644 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862520491 JETITCQHGHCIQY-QHCPKHFHSA-N 511.531 3.000 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862741892 CNIHSBCIHKYRCU-FQEVSTJZSA-N 517.922 2.873 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1865225014 CWIUSOMRJNDZOF-FQEVSTJZSA-N 549.594 2.954 30 10 KFEE CCc1cccc(C)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O 1870108980 FRXRPCUTJCHFJF-SFHVURJKSA-N 531.529 2.835 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccc(O)cc2)c(C#N)c(C)c1C 1870235829 OUGGWYKOEXADME-UHFFFAOYSA-N 522.627 2.964 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)ncn4Cc3cccnc3)CC2)CC1 1891019636 ONNVOSPBWKYSIE-UHFFFAOYSA-N 500.647 2.742 30 10 KFEE C[C@H]1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282842825 DKFYYFLJRPEQFU-LSDHHAIUSA-N 501.480 2.507 30 10 KFEE CCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 2297747024 WDRGODIXEQAUIA-JMQGSBJISA-N 504.539 2.969 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc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c1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855405 PIRWAVYJSWQSRT-SSEXGKCCSA-N 667.737 2.849 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(C(C)=O)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870821469 JQPPHJSCMUHMFS-UHFFFAOYSA-N 510.572 2.514 30 10 KFEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 2314462313 RBLGFYXIHFCEPD-UHFFFAOYSA-N 503.694 2.818 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(N/N=C/c4ccccc4O)n3)s2)o1 20832491 QVQPHJHXPKGJLO-NGYBGAFCSA-N 504.583 2.522 30 10 KFEE COc1cc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 101020878 GPRCQFXESKQLEK-DEOSSOPVSA-N 550.612 2.887 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3nc(N/N=C/c4cccc([N+](=O)[O-])c4)n[nH]3)s2)o1 104433659 ZIPGWKHLXXJWSC-NGYBGAFCSA-N 533.581 2.725 30 10 KFEE C=C(COC(=O)c1c(Cl)cccc1Cl)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C 253489761 GHVDTTOEUKKOCQ-SDLQSRIMSA-N 693.581 2.764 30 10 KFEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1N 253576126 VLFLHYVUOHVHAB-ODCIPOBUSA-N 521.903 2.647 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC=C)c4ccccc43)c(=O)n2[C@H]1c1cccs1 254757919 FIFNBQNZKQVGGC-NRFANRHFSA-N 503.605 2.929 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862592667 HYLUSYBXXHUJDT-QFIPXVFZSA-N 522.535 2.605 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862745496 KGRKXUDPZAWLSS-HSZRJFAPSA-N 511.531 2.913 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862756340 MKZOKKQVXJHZQO-QFIPXVFZSA-N 507.499 2.972 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCN1CCOCC1 1863937932 MQPPCUNASSVULQ-HHHXNRCGSA-N 562.623 2.977 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863962901 OCKWNXKJUUFVHS-QHCPKHFHSA-N 551.533 2.792 30 10 KFEE C[C@@H](C(=O)NCC#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891629 TWMSTUYPPFJQLR-BYPYZUCNSA-N 760.833 2.729 30 10 KFEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1S(C)(=O)=O 1866893377 UWTGGTZIGNJHPZ-HSZRJFAPSA-N 535.578 2.875 30 10 KFEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(C)Cc2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 1870022640 ZTCIHEIECLTVSC-HXUWFJFHSA-N 511.604 2.856 30 10 KFEE N#Cc1nnn(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 1870150328 BYPXAEAABHTSIB-ZDUSSCGKSA-N 500.393 2.727 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1C[C@H]1CCCO1 1870583632 PFZHTWAPIPPRGG-LJQANCHMSA-N 516.620 2.770 30 10 KFEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874333538 QRXGMCQAUCLOGF-YUBWEHNGSA-N 512.592 2.600 30 10 KFEE N#Cc1cc(I)c(OC[C@H](O)CCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 2234478181 QHBBMZGHEMLEFK-CYBMUJFWSA-N 521.267 2.887 30 10 KFEE CN(C(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2267179961 ASUWZNXMGULGPI-QGZVFWFLSA-N 502.808 2.856 30 10 KFEE CN(C(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267504205 OXIWIODKFNFVFK-IAGOWNOFSA-N 502.808 2.902 30 10 KFEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)c1 105376792 HMKRCOHLICNSCP-FSJBWODESA-N 533.636 2.773 30 10 KFEE C=CCN1C(=O)/C(=N/NC(=S)Nc2cc(C)ccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 105377182 HTWYAFIFSKMTMK-XTCLZLMSSA-N 513.645 2.548 30 10 KFEE CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)nc(O)n2C 254852030 DIQOGPADHSVYTD-FQEVSTJZSA-N 506.563 2.647 30 10 KFEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020875 IRDMFEKOIITEBH-YMLLVQOGSA-N 592.765 2.606 30 10 KFEE N#Cc1cccc(NC(=O)[C@@H](NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c2ccccc2)c1 1866908044 DEOXFGXTIZFMPZ-NSOVKSMOSA-N 557.676 2.977 30 10 KFEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870397318 AAEOJLZHYVURHE-UHFFFAOYSA-N 504.547 2.677 30 10 KFEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890694127 MWOHHROLQVPLPK-IHLOFXLRSA-N 568.784 2.880 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC#CCN(C)Cc2ccccc2)cc1 1892035122 QMQSLVKIWPOFCS-DEOSSOPVSA-N 512.632 2.660 30 10 KFEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1 1892056237 GTWDMZPGPVSZRG-YLJYHZDGSA-N 534.436 2.724 30 10 KFEE C[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282491523 LPQRMYXKAQDAAK-HUUCEWRRSA-N 501.480 2.507 30 10 KFEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)cc1 104458039 DLBVTBNPFSIOJP-VULFUBBASA-N 552.642 2.984 30 10 KFEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C)c3)n2)cc1 1083920329 PQLZNJREEBZVIC-UHFFFAOYSA-N 525.620 2.824 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1 1084321672 JXOGDFNWEKNMSL-UHFFFAOYSA-N 582.716 2.840 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862609313 JOVYFULVYLPIQK-XMMPIXPASA-N 508.527 2.763 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863960710 PUJSIHKGMXVWQL-VWLOTQADSA-N 602.482 2.883 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874273618 FQJFTWWVARPVIC-BMAFUFKNSA-N 532.667 2.919 30 10 KFEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1892030825 BSEOMIPDAJUSJO-LPHOPBHVSA-N 509.510 2.590 30 10 KFEE CC(C)(C)OC(=O)NCC1(CCNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2282840915 QMAWVPIAHPBWBQ-UHFFFAOYSA-N 501.480 2.557 30 10 KFEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282867642 BNOIRFGBAWCSGF-JGCGQSQUSA-N 502.464 2.639 30 10 KFEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)cc2OC)cc1OC 2325888160 WTPSZEKGOJCWSJ-UHFFFAOYSA-N 529.619 2.956 30 10 KFEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2cccc(C)c2)cc(Br)c1O 2327753856 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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)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 299817551 HXAJCOUXPGZOSR-AILNWJDNSA-N 752.983 2.564 30 10 KFEE C=CCOc1c(Br)cc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SC)NN32)cc1OCC 588225509 PXHARUOKUFTALT-HXUWFJFHSA-N 501.406 2.919 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccccc2I)CC1 1866867535 PWSYCXUSFLBYTP-ZWKOTPCHSA-N 538.411 2.745 30 10 KFEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1 1870141822 MCYZLJKXOSNNNR-UHFFFAOYSA-N 520.509 2.849 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875230138 QALRUVCJZMKUDF-UHFFFAOYSA-N 507.614 2.853 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3nccc(N4CCCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890648492 AKXYOICYZPCFSL-DQEYMECFSA-N 519.675 2.691 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)[C@H]1c1ccc(C#N)cc1 1892024726 HWCHUEHIVDGNQE-FTJBHMTQSA-N 565.103 2.925 30 10 KFEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2)cc1 104434939 SDTABYIECAZDQQ-FBCYGCLPSA-N 518.610 2.825 30 10 KFEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccccc2C(=O)OC)C1=O 526696002 KIMWVPAAQZVUAS-UHFFFAOYSA-N 524.599 2.829 30 10 KFEE Cc1ccc(S(=O)(=O)[C@@H](O)[C@H]2O[C@@H](n3ccc(N=CN(C)C)nc3=O)C[C@@]2(O)[Si](C)(C)C(C)(C)C)cc1 888085585 TXUWBPSZKIEUNI-NMOFPLQQSA-N 550.754 2.632 30 10 KFEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 1772743036 VVOLJEQRLLTSDT-KZLPIZOISA-N 525.554 2.812 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862611551 OKCNTZCSLTXMEZ-QHCPKHFHSA-N 523.498 2.662 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327327 TUCIMYOHCMNWJO-VWLOTQADSA-N 544.656 2.928 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739005 IDDXSLTYQDSDLG-DEOSSOPVSA-N 558.653 2.721 30 10 KFEE CC[C@@H](C)[C@H](C(=O)Nc1c(C#N)nnn1-c1ccc(N2CCN(C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1870156972 JUVZIMSZEFXVNY-HOYKHHGWSA-N 526.601 2.540 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(OC)cc3)CC2)CC1 1890551302 VPSVMFODXHKPRN-WDYNHAJCSA-N 556.773 2.737 30 10 KFEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 1892240674 RAIJHMYRAFHIOX-UYAOXDASSA-N 537.598 2.886 30 10 KFEE COCC[C@@H](CNS(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282842108 STRCHSBRCVRFIO-HNNXBMFYSA-N 504.480 2.564 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)[C@](C)(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2361533723 VYPYPJGKZQXERQ-LJQANCHMSA-N 508.418 2.970 30 10 KFEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075559 SCSCIORMZIRZDV-ACSYHNTCSA-N 565.648 2.749 30 10 KFEE Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(/C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1 102963523 QCAXWOFJXOAILL-CXIAPDQESA-N 526.530 2.956 30 10 KFEE 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C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231161 CAOZYVQWQASBMU-UHFFFAOYSA-N 575.695 2.890 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)c(F)c2)OC1(C)C 2282326041 MYGQGTFIFZVXGS-PIPMEXSNSA-N 516.400 2.813 30 10 KFEE CC1(C)OB(c2cnc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282606320 CPIXUYZFHUDLQS-WOJBJXKFSA-N 515.803 2.848 30 10 KFEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N=C3NC(=O)C(=C4C(=O)Nc5ccc(Br)cc54)S3)s2)cc1 2314952011 PWONSTJIXGZMRD-UHFFFAOYSA-N 652.559 2.893 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2325881638 RRCLOEHZFXIBOL-OAHLLOKOSA-N 526.531 2.568 30 10 KFEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCc2ccccc2)ccc1OCCN1CCOCC1 2330765119 GBNVDLGXMVXLTP-UHFFFAOYSA-N 524.647 2.808 30 10 KFEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1ccccc1 59776437 LKOBXAKPXRASFB-UHFFFAOYSA-N 512.661 2.798 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068316 NLTSKROQQOYDQG-HKBQPEDESA-N 610.733 2.538 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2N)cc(OC)c1OC 104460392 KZZXMZJMUJWKIF-YNCTYVJUSA-N 618.742 2.615 30 10 KFEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1 253568848 LSMDISDTDCMPPQ-FOKLQQMPSA-N 500.537 2.794 30 10 KFEE CO[C@H]1[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@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 256016224 ZPCCSZFPOXBNDL-JKWWBFCPSA-N 885.102 2.896 30 10 KFEE biogenic CCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3S(C)(=O)=O)CC2)c(C#N)c1C 585162168 FHEVORKGAAJQMF-UHFFFAOYSA-N 539.657 2.548 30 10 KFEE CC[C@@H]1OC(=O)[C@@H](C)C(=O)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)C(=O)C=C[C@@]1(C)O 1078928938 UZQBOFAUUTZOQE-VHPLFBEHSA-N 525.683 2.513 30 10 KFEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cn1 1084424318 RGZGAMANKQYPLZ-KRWDZBQOSA-N 543.679 2.785 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1 1084601389 JQVZNFYDHJNHBY-ZDUSSCGKSA-N 578.633 2.681 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862603620 DIZXHIYUJQTGEM-IBGZPJMESA-N 519.348 2.973 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(OC)c2)c1 1863865132 GIDPZDVMIHAMBR-DEOSSOPVSA-N 538.578 2.878 30 10 KFEE COCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500202 MARRVTAMJBGWOQ-AUEPDCJTSA-N 502.484 2.856 30 10 KFEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2267527347 GCMKSWJLHBPMSU-QZTJIDSGSA-N 501.414 2.564 30 10 KFEE CC1(C)OB(c2cc(F)cc(F)c2S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282499152 NBTIHLBVBADYAP-PMACEKPBSA-N 522.379 3.000 30 10 KFEE 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Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 1084523283 HQICZGFTYYXQLJ-OCOZRVBESA-N 504.678 2.841 30 10 KFEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635233 FGEGPVIUQMDLKG-RCDICMHDSA-N 510.455 2.852 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN3CCCCC3)cc2=O)nc1C 1870323148 JCTCECGJPJNRRC-UHFFFAOYSA-N 518.636 2.996 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870323830 IVTXLTUKHMOKPX-IAGOWNOFSA-N 514.648 2.700 30 10 KFEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(c3ccccc3F)CC2)cc1=O 1870385412 WFPNEBAEELNWBB-UHFFFAOYSA-N 512.607 2.570 30 10 KFEE CCCCCCCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(C)CC2)cc1=O 1870416813 PTAUTYFKVCILLK-UHFFFAOYSA-N 504.697 2.835 30 10 KFEE CN(CCOCCN(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282335140 LJBUEIGETAGBLI-UHFFFAOYSA-N 504.480 2.551 30 10 KFEE CC(C)(C)OC(=O)N1[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)COC1(C)C 2282857749 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COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874275204 ZEYZCCFJEBREAG-IDUTXGBLSA-N 526.619 2.990 30 10 KFEE CC1(C)OB([C@@]23C[C@H]2CCN(S(=O)(=O)C[C@@](C)(F)CN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 1879778508 BUXAUUMRMNCUGN-QQTNTEGQSA-N 506.405 2.899 30 10 KFEE C#CCOCCOCCS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195272909 GSYOWOQHPZHNLU-DEOSSOPVSA-N 529.611 2.838 30 10 KFEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C 2267374500 SLXDBXPGFZWIAQ-WJOKGBTCSA-N 508.493 2.701 30 10 KFEE Cc1cc(S(=O)(=O)NCCCOCCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282301700 QXKNVCSBESBQBY-UHFFFAOYSA-N 504.480 2.565 30 10 KFEE COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2282881669 ANMLZSSWTKMEIT-SFTDATJTSA-N 516.425 2.730 30 10 KFEE COc1ccc(CCN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(C)CC3)SC2=S)cc1OC 2314457720 WAMGTNSKEGYURL-UHFFFAOYSA-N 553.710 2.778 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccn1C 2325874069 WSIKUOUBSVFFIF-SFHVURJKSA-N 509.636 2.988 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(C(C)=O)cc3)n2N)cc(OC)c1OC 20920172 MLDCRVPBSJKFAN-DHRITJCHSA-N 513.580 2.787 30 10 KFEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068528 DPYLAIWEOBWDHF-JGCGQSQUSA-N 622.744 2.683 30 10 KFEE CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)[C@@]1(C(N)=O)CCCN1[C@@H](CCCN=C(N)N)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1 195793375 DBZJJKRAENLJIA-JOVNMPMDSA-N 652.646 2.701 30 10 KFEE COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCC[C@@H]1NC(=O)N[C@H]1C 504766904 PEUFOBRTCMUBRL-OADILIHLSA-N 812.914 2.583 30 10 KFEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O 1616149918 OSDVNRJELRKKGM-YZOBQQBVSA-N 678.728 2.919 30 10 KFEE 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N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@H]1c1cc([N+](=O)[O-])ccc1Cl 72472439 OKXKXUDQSAONIJ-KSSFIOAISA-N 508.878 2.939 30 10 KFEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254592066 IHLSWYMQFALXIS-CALCHBBNSA-N 548.712 2.944 30 10 KFEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1083914156 FZXRBOPCNNWDPF-UHFFFAOYSA-N 576.687 2.898 30 10 KFEE O=C1/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccc([N+](=O)[O-])cc1 1535078132 PKMKFRACKIHNRN-BSYVCWPDSA-N 510.444 2.969 30 10 KFEE NC(=O)C1CCN(C2=C(O)c3ccccc3C(=O)/C2=N/S(=O)(=O)c2ccc(Br)cc2)CC1 1615741050 FTHTZOZSGWRILX-XIEYBQDHSA-N 518.389 2.899 30 10 KFEE COc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c(OC)c1 1863041280 GCYOHHVIBAAJIY-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863934204 FTFKOYVFKULKRY-DEOSSOPVSA-N 568.604 2.886 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2CC)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1865203978 JFIBVCSEXDAYHH-RUZDIDTESA-N 537.661 2.826 30 10 KFEE CCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867689386 CBVVYMSLMNZNBO-XZOQPEGZSA-N 533.050 2.949 30 10 KFEE COc1ccc(CN2CCN(C(=O)[C@H](C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)CC2)c(OC)c1OC 1868784131 VPLYRJGWRVDLEA-NZQKXSOJSA-N 569.728 2.900 30 10 KFEE COc1cc(/C=N/n2c(Cc3ccccc3F)nnc2SCCO)ccc1OCCN1CCOCC1 1874378721 NTESSTXIVUHHLZ-OVVQPSECSA-N 515.611 2.694 30 10 KFEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2080489150 ZORYBNMSJBRGAC-FICXWICASA-N 926.143 2.804 30 10 KFEE CC1(C)OB(c2ccccc2CS(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2267464601 JAUVTQMPFKXQKC-OYRHEFFESA-N 500.426 2.863 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F 2267716052 HGZAOXJIZIQVPO-GFCCVEGCSA-N 500.370 2.781 30 10 KFEE 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1873562336 YCDYFHLKNWORHT-UHFFFAOYSA-N 504.595 2.630 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874332859 ZWOOWDHFZCYITO-KTCKORJGSA-N 500.625 2.632 30 10 KFEE CC1(C)OB(c2cccc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)c2F)OC1(C)C 2089785382 XBTUDOILBAGXIU-UHFFFAOYSA-N 502.373 2.943 30 10 KFEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(Cl)c1 2297743372 IDWCQAWEANFPEX-QFIPXVFZSA-N 535.018 2.819 30 10 KFEE CC(C)(C)OC(=O)N[C@]1(C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(F)F 2362001908 WWHPCKHAPRNPPF-LJQANCHMSA-N 508.418 2.970 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 100986832 LMEDDNKMNRLHKO-HXUWFJFHSA-N 532.391 2.859 30 10 KFEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)CI 118939078 SBWPMXHFJJCNJZ-RNWIIZRUSA-N 560.400 2.882 30 10 KFEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1cccc(OC)c1 253569188 MBAYWXHBIKKLQY-UHFFFAOYSA-N 542.687 2.807 30 10 KFEE CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1ccccc1 504598724 YAAQYJCOIFNMKX-PBGFZRMISA-N 644.622 2.881 30 10 KFEE CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C[C@@H]4O[C@H]4C=C[C@H](OC(=O)CC)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 725391294 PAPHTIBPBRLQET-UTEJHGFRSA-N 872.015 2.549 30 10 KFEE COc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c(OC)c1 1863041644 YPTKPBXNJOIIMC-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE C[C@H]1CCc2c(sc(NC(=O)COc3cccc4c3C(=O)N(CCN3CCOCC3)C4=O)c2C#N)C1 1865832754 DQDNBFQDJOPAOG-INIZCTEOSA-N 508.600 2.690 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCNC(C)=O)c(CSC(C)C)cc2=O)nc1C 1870226794 OLUYIHCIXIBPHP-UHFFFAOYSA-N 522.649 2.751 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3OCC)n2N)nc1C 1874553284 LAAJSCKTADBCEI-UHFFFAOYSA-N 504.594 2.808 30 10 KFEE Cc1c(B2OC(C)(C)C(C)(C)O2)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1N1CCNCC1 1887520168 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CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1OC 2328988591 IJGNBTLYNLEORJ-GOSISDBHSA-N 502.641 2.862 30 10 KFEE O=C(CCSc1nnc(N/N=C/c2cc(Cl)ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104440215 FMUPRFQNGVALFT-ZVHZXABRSA-N 566.065 2.752 30 10 KFEE CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@]1(C)O[C@H]41 257631880 XUJMHSCMPCZWOV-UJDHSJKJSA-N 674.828 2.949 30 10 KFEE biogenic Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(O)c4)n3)s2)o1 1084523151 APZWDIWPOYVBNW-UHFFFAOYSA-N 504.583 2.522 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc(OCC(N)=O)c1)C2=O 1614472884 QYAPOJCTPNSDKZ-KRVZWGSESA-N 540.956 2.702 30 10 KFEE C=CCN1C(=O)C(=c2sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc21 1772719488 YRFGYMWTUMFTSZ-KRWDZBQOSA-N 523.368 2.877 30 10 KFEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)cc1 1862528053 MDCNAHCTVTXGQJ-LJQANCHMSA-N 501.333 2.950 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1862529601 OYPRPEOLTSDHRM-SFHVURJKSA-N 504.293 2.777 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1OC 1863844824 IOCGWYRCHJEQSH-DEOSSOPVSA-N 566.588 2.870 30 10 KFEE COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863926490 KLBZMDRHYSYRQV-DEOSSOPVSA-N 537.594 2.754 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863940611 WFWFQVMVSOPINE-SANMLTNESA-N 553.612 2.753 30 10 KFEE CCCOc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OCC 1873526916 CBDJRGZZHSFXJX-URMYYVDKSA-N 513.414 2.999 30 10 KFEE C=CCn1c(C(=O)NCCN2CCOCC2)cc2c(N3CCN(c4ccccc4Cl)CC3)ncnc21 1873593847 IWYVDSWFFAHZRI-UHFFFAOYSA-N 510.042 2.659 30 10 KFEE N#Cc1cnn(-c2ccccn2)c1NC(=O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O 1873681611 JTMRNSWGAQEFAF-OAQYLSRUSA-N 506.478 2.683 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1 2296157083 GHXVADICSBHRLC-QFIPXVFZSA-N 502.589 2.881 30 10 KFEE CCOc1c(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 2325918069 UYUGAMQJVBWBRC-IBGZPJMESA-N 508.604 2.661 30 10 KFEE COC(=O)[C@]1(C)CC2=C3C=C(C(=O)[C@H](O)[C@@]3(C)[C@@H]3C[C@H]23)[C@](C)(C(=O)OC)CC2=C3C=C1C(=O)[C@H](O)[C@@]3(C)[C@@H]1C[C@H]21 49802824 YSPXFYFVBVEVBW-WCQVQBNASA-N 548.632 2.784 30 10 KFEE C=CCn1c(=C2C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O 263631905 CLLBUYMXBCMJGQ-UHFFFAOYSA-N 535.607 2.894 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1862567585 VNWNCGSZYWYJRH-QHCPKHFHSA-N 509.559 2.885 30 10 KFEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862611230 FLBRBHXPPNYFLA-AREMUKBSSA-N 519.598 2.751 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863933477 PAHXJYXKVCTQCG-SANMLTNESA-N 552.628 2.629 30 10 KFEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OC)c1OCC 1865723599 RXSYVYRERFUAJH-LJQANCHMSA-N 514.623 2.663 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C(=O)N4CCOCC4)cc3[nH]2)nc1C 1872816122 RKEFAWRMFOWKBM-UHFFFAOYSA-N 501.590 2.874 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874332858 ZWOOWDHFZCYITO-HUHXJTTESA-N 500.625 2.632 30 10 KFEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2267471305 RMUOCNMVMJGOIL-WAJSEHEASA-N 508.493 2.747 30 10 KFEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282492960 RBTQRDWISWKJJF-QCKZDCLWSA-N 504.455 2.969 30 10 KFEE C[C@@H]1C[C@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282497763 URBPGAADBXIMQR-HUUCEWRRSA-N 501.480 2.507 30 10 KFEE CCCN(CCC)C(=O)CSc1nncn1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321310159 UFHGOBRBVFAWCW-UHFFFAOYSA-N 504.657 2.621 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325881536 ABQIZVFAVKMNGH-MRXNPFEDSA-N 511.560 2.669 30 10 KFEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2OC)n1N 21320484 NCWGWRRYWAXATA-LSHDLFTRSA-N 506.386 2.948 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3cccc(OC)c3)n2)cc1 1084446521 NNWPYTKYWQSHNL-UHFFFAOYSA-N 503.610 2.678 30 10 KFEE CCc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862543772 OICBCPLCUOKVOQ-NIYFSFCBSA-N 524.614 2.928 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 1862558456 UVINWWYHMPEDDE-NRFANRHFSA-N 508.512 2.603 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)N(C)C[C@H]3CCCO3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870298379 XVPPLXIFJHSUSA-HRAATJIYSA-N 514.648 2.730 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3C[C@H](C)O[C@@H](C)C3)cc2=O)nc1C 1870323487 TXBWFWBLZGDXFR-IRXDYDNUSA-N 516.620 2.769 30 10 KFEE O=CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21 2069666917 HTZSUMCTSJFHDA-UHFFFAOYSA-N 765.894 2.907 30 10 KFEE 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552.628 2.629 30 10 KFEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc1OCC 1874433105 DMTOTWCQJGJOMY-BHGWPJFGSA-N 503.610 2.781 30 10 KFEE Cc1cc(S(=O)(=O)N=[S@](C)(=O)CCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2267707734 WSHCSHYLOQOAFG-WJOKGBTCSA-N 508.493 2.667 30 10 KFEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 2296132933 QJXIWYAMRQGMFF-QFIPXVFZSA-N 505.531 2.613 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C 2297748463 GZPQCQIMBUUENJ-FSSPWDJASA-N 601.656 2.746 30 10 KFEE CCOc1ccc(CCNC(=O)c2cccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)cc1OCC 9530064 BSWJHNFSDMGWFD-KNQAVFIVSA-N 503.646 2.946 30 10 KFEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 59831704 USQHJGFSIDZXHJ-UFWORHAWSA-N 508.349 2.969 30 10 KFEE Cc1nc2c(C)cccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 103226682 RESUZFBYMDNZCC-MBDQKHHZSA-N 505.531 2.613 30 10 KFEE 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C=C(C)CN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872270900 ABXSYIBXHFPTCU-FQEVSTJZSA-N 513.664 2.991 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874276735 AKGRHEDIZWDYFS-SWKNLOBNSA-N 505.597 2.566 30 10 KFEE CC1(C)OB(c2ccnc(-n3cnc(I)c3I)c2)OC1(C)C 2243056181 BDHDOUAMLVNRLE-UHFFFAOYSA-N 522.921 2.776 30 10 KFEE CC1(C)OB(c2cnc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282606317 CPIXUYZFHUDLQS-VQTJNVASSA-N 515.803 2.848 30 10 KFEE COc1ccc([C@@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296923571 XRFYBNRRJUIONR-XMMPIXPASA-N 520.586 2.722 30 10 KFEE CC(C)n1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cn1 20910717 SXQXSHSQONYTEL-LSHDLFTRSA-N 519.657 2.836 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882072 AHAMMHSXBIMFHD-PNZYDNNZSA-N 534.590 2.907 30 10 KFEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)[nH]2)s1 104440979 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10 KFEE C/C(CC(C)C)=N\Nc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 59892401 DJLNYJFADYBUGW-LFVJCYFKSA-N 509.658 2.780 30 10 KFEE O=C1C=C2O[C@H](c3ccc(O)cc3)[C@]3(O)C(=O)c4c(O)cc(O)cc4O[C@]23C2=C1C[C@@H](O)[C@@H](c1ccc(O)cc1)O2 85798885 JTLAASAWWOBQSW-HDLAEPDOSA-N 558.495 2.569 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882734 BFKRSSXRYHWXAI-RISWYLRJSA-N 564.616 2.916 30 10 KFEE CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100994225 KZMGLLQYHQXIFX-UDWIEESQSA-N 541.630 2.800 30 10 KFEE CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(=O)OC)C1 101156021 UPPMVEMJGGGFCU-UHFFFAOYSA-N 529.644 2.983 30 10 KFEE O=C(CSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 253578675 YQDQNOJYDOLXIX-LPYMAVHISA-N 530.592 2.674 30 10 KFEE Cc1cc2c(C(C)C)c(O)c(O)c(C=Nn3c(=O)[nH][nH]c3=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nn3c(=O)[nH][nH]c3=O)c2c1O 254513302 KXAGUERUDKIKCW-UHFFFAOYSA-N 714.692 2.878 30 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524.603 2.674 30 10 KFEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 2330946148 NUWFTAGSZDYUKX-AWEZNQCLSA-N 517.549 2.879 30 10 KFEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1 102551120 ZASUBYWYPQBWAZ-UGUGFTGJSA-N 503.511 2.953 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 103931043 LAWHVXVGQKJYBZ-LSFURLLWSA-N 558.631 2.926 30 10 KFEE COCCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)n2N)cn1 1084001935 USJBPTDVZWECIR-UHFFFAOYSA-N 624.576 2.918 30 10 KFEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536086 KNRYIIYGPWGEQP-SNDYNCJESA-N 612.768 2.662 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O 1615249009 QXCGXFQFSDSUCG-BKQIEEBFSA-N 631.063 2.944 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3c(c2)OCCO3)cc1F 1862644903 WDLPVMQOZAKNDB-XMMPIXPASA-N 512.534 2.906 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863932022 HGUZFMHONKMGIM-GJZUVCINSA-N 537.613 2.746 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1C(=O)O 1865722410 QMOCPQPFGBTBEL-IBGZPJMESA-N 512.607 2.734 30 10 KFEE COCCNC(=O)COc1cn(CCCCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870289183 WPAKVVNUTCDLCC-UHFFFAOYSA-N 502.637 2.637 30 10 KFEE C#CCOc1cn(CCCN2CCCC2=O)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871005013 KRLJFAJXPTVZDQ-UHFFFAOYSA-N 521.662 2.557 30 10 KFEE C#CCOc1cn(C[C@H](c2ccccc2)N2CCCC2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1871010317 IKCUMTPXWBCBLY-RUZDIDTESA-N 506.628 2.957 30 10 KFEE COc1cc([C@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296079625 RZCFMXLXFLVIKR-FQEVSTJZSA-N 517.604 2.540 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3N=Cc3cc(OC)c(OC)c(OC)c3)CC2=O)cc1 2325882350 BLCGHVLKRRVYAI-KRWDZBQOSA-N 527.603 2.800 30 10 KFEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1O 2330718896 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C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)sc2c1 1866006836 AHUUFRXGLWOQRQ-UHFFFAOYSA-N 557.075 2.687 30 10 KFEE COc1ccc(CCNC(=O)[C@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc1OC 1869933915 ROWFCFQHABRBEB-NRFANRHFSA-N 511.575 2.852 30 10 KFEE CN(CC[S@@](C)(=O)=NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282498245 ATRVRXNVMDBGRM-JGCGQSQUSA-N 522.520 2.842 30 10 KFEE COC(=O)c1cccc(NC(=O)CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c1 2297591111 BKFLBXVJJYCCEG-LJAQVGFWSA-N 548.548 2.974 30 10 KFEE O=C(CSc1n[nH]c(NN=CC=Cc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2313921949 AOMQTBAHRKKXGV-UHFFFAOYSA-N 527.632 2.668 30 10 KFEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754174 RACPGIGMSADGHZ-OAQYLSRUSA-N 504.591 2.751 30 10 KFEE 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](CCN2CCCCC2)C[C@H](C)C(=O)C=CC(C)=C[C@@H]1CO 2333119549 ABAAFZDFQGVJIM-BLQTXFMOSA-N 666.897 2.689 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@](CO)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369906048 IZNLHFFPFDIXPB-QFIPXVFZSA-N 500.854 2.936 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2N)cc([N+](=O)[O-])c1O 21327005 GDRPDIXKHJRKDC-GZIVZEMBSA-N 506.932 2.753 30 10 KFEE C=CCn1c(SCC(=O)N2CCN(Cc3nnc(C(C)C)o3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 59792266 NSHBVLRYLPCHAH-UHFFFAOYSA-N 512.596 2.982 30 10 KFEE COCCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)[C@]12C(=O)N(C)c1ccccc12 101075527 KBQBGVKHOLSKKY-MUUNZHRXSA-N 553.637 2.607 30 10 KFEE O=C(CSc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104433486 NNWNRWURAQXFSB-LPYMAVHISA-N 530.592 2.674 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)[nH]2)cc1 104452687 ANQJOBDRKOCPKI-MMTYYTLLSA-N 545.647 2.845 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(O)c3)[nH]2)cc1 105378364 BLYHCHYCPUNKFW-YDZHTSKRSA-N 533.636 2.726 30 10 KFEE C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)c(I)c1)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C 606513001 BROZLMFTKXRQLW-MIBMNXPPSA-N 728.621 2.742 30 10 KFEE COc1cc(C=NNc2nc(SCC(=O)NCCc3ccccc3Cl)n[nH]2)c([N+](=O)[O-])cc1O 1084346985 FXAYGSKZFGEPBT-UHFFFAOYSA-N 505.944 2.978 30 10 KFEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862607955 BPIGUDINUXSYHE-QHCPKHFHSA-N 506.511 2.747 30 10 KFEE COc1ccc(C2=C(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862961920 OJQHHWFZFCWDST-UHFFFAOYSA-N 516.535 2.788 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864326172 VZTDQIHSCWTDIU-JOCHJYFZSA-N 517.586 2.607 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874275628 ZUOWFZMPJGUWLB-FCLYZYNOSA-N 502.641 2.910 30 10 KFEE COc1cc(Br)cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874280702 YQHAHSMGSAUREO-HKXVIOCSSA-N 512.430 2.836 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874341131 BWADDVCBLXXKJJ-ZHUVATADSA-N 520.615 2.991 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)[C@@H]1c1ccc(C#N)cc1 1891306886 JJCVQUGCDOAVHC-VRUIKYSZSA-N 516.623 2.595 30 10 KFEE CC1(C)OB(c2ccc(CNS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2029312770 XQTBVDXSYCRYBU-UHFFFAOYSA-N 504.439 2.543 30 10 KFEE CNC(=O)C[C@@H]1SC(=N[C@@H](C)c2ccc(Cl)cc2Cl)N(CCN2C(=O)NC(C)(C)C2=O)C1=O 2080473906 QMMFVLAXMZCADD-NHYWBVRUSA-N 514.435 2.821 30 10 KFEE CCOc1cc(N2CC(=O)C(c3nc(C)c(C(=O)OC)s3)=C2N)c(OCC)cc1N1CCOCC1 2084270702 UIGAHWVCFROJKM-UHFFFAOYSA-N 502.593 2.589 30 10 KFEE CC(C)(C)OC(=O)N1CC(C[S@@](C)(=O)=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282493240 VJZIJQOMUFOMPB-JGCGQSQUSA-N 520.504 2.701 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282504904 VYGCFVUJIYCFKU-UHFFFAOYSA-N 504.817 2.877 30 10 KFEE 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C=CCn1c(CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cnc1S(=O)(=O)Cc1ccccc1 36031865 CDEWDQKAOXIPBT-UHFFFAOYSA-N 503.669 2.685 30 10 KFEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 104622908 BSJKVAINJVPLQO-PWKIUMOWSA-N 504.678 2.839 30 10 KFEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cn1 1084500034 KNZWFDXSNYQVJV-UHFFFAOYSA-N 518.625 2.551 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157428 BZDBHQRBSWXGOL-XMMPIXPASA-N 504.564 2.898 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NC3CCN(S(=O)(=O)C(C)C)CC3)C[C@@H]1C)C2=O 1565538803 YICRKFUQRBJJAP-LFPIHBKWSA-N 527.039 2.956 30 10 KFEE CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862636506 IYLSKKNEOIXJKL-DEOSSOPVSA-N 510.543 2.733 30 10 KFEE COCCN(CCOC)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868795571 MFSGYSWWZCSXFK-UIOOFZCWSA-N 570.712 2.799 30 10 KFEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)o1 1874433492 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C=CCN1C(=O)C(=NNC(=S)Nc2c(C)cccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254698860 GQXXXRXNGWMXAO-UHFFFAOYSA-N 513.645 2.548 30 10 KFEE C[C@H](C=O)O[C@H](CC=O)O[C@@H]1[C@H](O)C[C@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@@H]1C 605692897 VJSSODJBZSXINO-AREYYJBBSA-N 648.790 3.000 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccccc2)cc1 1862621405 PSRCHDNMFPAKLN-QHCPKHFHSA-N 506.536 2.884 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722605 VSUZOFKISSGXKC-LJQANCHMSA-N 529.594 2.649 30 10 KFEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868794775 GFHNIKUAUNJSKP-UXHICEINSA-N 503.669 2.999 30 10 KFEE NC(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc(Br)cc(Br)c1O 1874444459 FGIUVYFIGFFUGH-GBCOYWTISA-N 505.192 2.820 30 10 KFEE Cc1ccc(N=c2ccc(=NCCNC(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)[nH][nH]2)nc1 1891839681 OAOQRINUNNGJAZ-UHFFFAOYSA-N 529.630 2.800 30 10 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CCC(=O)O[C@H]1CC(=O)O[C@@H](C)CC=CC=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(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H]1OC 1848434750 DMUAPQTXSSNEDD-QDGPZGPLSA-N 813.979 2.767 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862601901 PYGZZALLIJAAOK-QHCPKHFHSA-N 512.559 2.719 30 10 KFEE CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O 1870107739 WSXDRLYWGUNYAH-CYBMUJFWSA-N 531.485 2.620 30 10 KFEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OCC)c(OCC)c2)cc1=O 1871008124 HYOCCPBYYSBFOZ-UHFFFAOYSA-N 511.600 2.966 30 10 KFEE C=CCn1c(C(=O)NCCCN2CCCC2=O)cc2c(N3CCN(Cc4ccccc4)CC3)ncnc21 1873591011 AFVOEUGCIHLBLV-UHFFFAOYSA-N 501.635 2.682 30 10 KFEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1OC 1874200332 WTPSZEKGOJCWSJ-MZJWZYIUSA-N 529.619 2.956 30 10 KFEE Cc1nnc2ccc(N3CCCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)nn12 1891718904 HPKJYDMDOPDSFP-UHFFFAOYSA-N 517.619 2.976 30 10 KFEE C[C@@H](C#CC(=O)Nc1c(I)ncnc1I)NC(=O)OC(C)(C)C 1901982978 GWJZYXWLZTXHOQ-QMMMGPOBSA-N 542.115 2.541 30 10 KFEE CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282501415 WWYLSPOEPQTBFG-HOTGVXAUSA-N 504.455 2.814 30 10 KFEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 2329013391 HUFCTHUODGDLNE-LJQANCHMSA-N 536.614 2.690 30 10 KFEE COc1cc(C=Nn2c(CCc3cccs3)nnc2SCCO)ccc1OCCN1CCOCC1 2329698989 WALDWUUVPKCKMA-UHFFFAOYSA-N 517.677 2.811 30 10 KFEE C=C1[C@@H]2C[C@@H]2[C@]2(C)[C@@H]1[C@H](OC(C)=O)C1=C(C)C(=O)O[C@]13C1=C4[C@](O)(C[C@@H]32)[C@@H]2C[C@@H]2[C@]4(C)[C@@H](O)C(=O)C1=C(C)C(=O)OC 2333226481 FUWHPWXSVUDXDS-QUZYKSCYSA-N 576.642 2.509 30 10 KFEE CCOc1cc([C@@H]2C3=C(O)N=C(NCc4ccc5c(c4)OCCCO5)NC3=NC(=O)[C@H]2C#N)ccc1O 72461225 XWZARSRBJFRNBW-KKSFZXQISA-N 503.515 2.633 30 10 KFEE C=CC(C)(C)OC[C@@H]1O[C@H](O[C@@H]2C3=C([C@H](C)COC(C)=O)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@H](OC(C)=O)[C@@H]1O 85559193 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CCc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326315202 BFHDUPAZHGFKCR-UHFFFAOYSA-N 526.575 2.991 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)n2N)cn1 253575522 USJBPTDVZWECIR-LIMNOBDPSA-N 624.576 2.918 30 10 KFEE COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@@H]1CCN(Cc3cc(C#N)n(C)c3)C[C@H]1OCc1cccc(c1)O2 1616091261 AVLBTKHHWPMIJP-LOYHVIPDSA-N 602.692 2.917 30 10 KFEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870157316 SWILGJVKSFZAPZ-DEOSSOPVSA-N 519.521 2.943 30 10 KFEE C=CCn1c(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873594866 DYBGFKUFBFFCJM-VWLOTQADSA-N 501.635 2.853 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2C(F)(F)F)cc1OC 1874460158 OGHXNMJGXQPBEL-KBKYJPHKSA-N 516.546 2.793 30 10 KFEE CN1CCN(CC#CCOC2CCN(C(=O)CCc3ccc(Br)cc3[N+](=O)[O-])CC2)CC1 1891141640 PVEZXMORGVHJDH-UHFFFAOYSA-N 507.429 2.548 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892024727 HWCHUEHIVDGNQE-IZZNHLLZSA-N 565.103 2.925 30 10 KFEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282837158 BTWBCFIFXJJZKN-OAHLLOKOSA-N 501.480 2.603 30 10 KFEE COc1ccc(CN2C(=O)C(=Cc3c(C)c(C#N)c(=O)n(C)c3N3CCN(C)CC3)SC2=S)cc1 2314435792 OJZBSLXWMFMUAM-UHFFFAOYSA-N 509.657 2.727 30 10 KFEE Cc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(CCO)c3C)n2)c(Br)c1 59887734 LLRMIXBCSPTEQB-ZVBGSRNCSA-N 507.418 2.858 30 10 KFEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254866873 UVRZOKIXKFQLOA-MRXNPFEDSA-N 534.685 2.698 30 10 KFEE NC(=S)NN=C1C[C@@H](n2nc(-n3nc(-c4ccccc4)cc3-c3ccccc3)n(N)c2=S)[C@H]2CO[C@@H]1O2 575179005 PVVAXQAEUKPXFZ-NJDAHSKKSA-N 533.643 2.523 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157800 VILJNDKOCOANGI-DEOSSOPVSA-N 549.561 2.807 30 10 KFEE N#Cc1cccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)c1 1614601963 QHPVOKVSOSCJQV-NXCFDTQHSA-N 528.657 2.829 30 10 KFEE CCOc1ccc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)cc1OCC 1866866528 IRUBPLGVKIUZFO-PMACEKPBSA-N 500.621 2.938 30 10 KFEE COc1cc(-n2nnc(C#N)c2NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc(OC)c1OC 1870140517 WGIVKOBHIOCLBA-UHFFFAOYSA-N 505.318 2.840 30 10 KFEE C=CCNC(=O)[C@H](C)S(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882508526 OOSBHDBLDPJLHX-AOMKIAJQSA-N 514.600 2.862 30 10 KFEE COc1cccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5SCC(=O)N(C(C)C)[C@@H]5c5ccc(C#N)cc5)CC4)ncnc32)c1 1891959038 UJXSFHLBVBPLHS-KAYWLYCHSA-N 597.705 2.833 30 10 KFEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)NCCC(=O)Nc2ccc(CN=[N+]=N)nc2)C(=O)C1 2037626971 QZESRVBGVQZARV-YRGOHLIBSA-O 817.003 2.561 30 10 KFEE C[C@H]1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1NC(=O)C(F)(F)F 2282317410 QTIJRQMNENPZID-CMPLNLGQSA-N 516.800 2.778 30 10 KFEE C[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282491515 LPQRMYXKAQDAAK-CABCVRRESA-N 501.480 2.507 30 10 KFEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)cc1OC 2326183031 WAJKFCVXTLYIQA-UHFFFAOYSA-N 505.984 2.908 30 10 KFEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2329018117 KJDRUMSIUHJZAP-HNNXBMFYSA-N 515.621 2.786 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(N/N=C/c4ccc(F)cc4)n3)s2)o1 20833277 FYSDEKJNBMIVDW-KPSZGOFPSA-N 506.574 2.956 30 10 KFEE C=CCN1C(=O)/C(=C/c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c(OC)c2)SC1=S 100310289 QMMUVGNOGNEQRR-SILNSSARSA-N 556.670 2.733 30 10 KFEE CS(=O)(=O)c1ccc([S@](=O)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c([N+](=O)[O-])c1 100846297 HTMQWXFBYJBOAV-HKBQPEDESA-N 521.360 2.820 30 10 KFEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068040 JOCVMCNADZKGRU-WJOKGBTCSA-N 610.733 2.538 30 10 KFEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccccc3)CC2)cc1 585673318 AMYQVTSPXQGATF-UCFXCMFVSA-N 525.565 2.992 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863934205 FTFKOYVFKULKRY-XMMPIXPASA-N 568.604 2.886 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1863966408 QGILXUWBITWHGD-HSZRJFAPSA-N 554.512 2.575 30 10 KFEE N#Cc1nnn(Cc2ccc(Cl)cc2Cl)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110952 PWAKMZKTCDPVER-UHFFFAOYSA-N 500.258 2.648 30 10 KFEE N#Cc1nnn(-c2ccc(Cl)c(C(F)(F)F)c2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155303 GLADZZJKVQKGKF-UHFFFAOYSA-N 519.783 2.954 30 10 KFEE N#Cc1nnn(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155407 LFBSFORZYXMEMU-UHFFFAOYSA-N 529.391 2.961 30 10 KFEE COc1ccc2c(c1)c(/C=N/n1c(SCC(=O)NC3CCCCC3)nnc(C)c1=O)c(C(=O)O)n2C 1873495100 MHXWOORECPUDFQ-BRJLIKDPSA-N 512.592 2.568 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3/N=C/c3cc(OC)c(OC)c(OC)c3)CC2=O)cc1 1874197808 BLCGHVLKRRVYAI-HSOLMKNUSA-N 527.603 2.800 30 10 KFEE 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Cc1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cnc(N(C)C)c1Br 1890343242 XSTLCTSAGFDKKV-UHFFFAOYSA-N 520.516 2.869 30 10 KFEE COC1(CCNC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2267481491 PRVJWEHXTVXITG-UHFFFAOYSA-N 501.414 2.600 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2296497182 NXLKOEBUCUHZCA-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2296504751 VUEORGQJAUJPHZ-CQSZACIVSA-N 508.418 2.970 30 10 KFEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 2323613197 MOKFYVZILHIHEC-UHFFFAOYSA-N 513.646 2.757 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)cc(OC)c1O 2329035012 VXFPQMUHVGHYCR-CYBMUJFWSA-N 526.413 2.626 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCC2 20915501 UBTQAVXDLXGTRE-FOKLQQMPSA-N 501.594 2.601 30 10 KFEE CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1 33924581 JAKQPYGVYTZGEC-QNGOZBTKSA-N 509.588 2.949 30 10 KFEE CCOCCCNC(=O)/C(C#N)=c1\s/c(=C/c2ccc(C(=O)OC)cc2)c(=O)n1-c1ccccc1C(F)(F)F 102963020 WIUMLMZHGHGIFS-WPEHYEBFSA-N 559.566 2.750 30 10 KFEE Cc1c(N=C2S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C 254445485 ZMJZQFFPLWDCSD-QHCPKHFHSA-N 548.669 2.777 30 10 KFEE COc1ccc([N+](=O)[O-])cc1C=NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C)CC2)n1 299811159 IBVBGTURZGBWRZ-UHFFFAOYSA-N 508.499 2.638 30 10 KFEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccncc4)n3)cc2)C1 1084525142 IYQLHTSFCPDNNJ-MRXNPFEDSA-N 514.637 2.797 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(N(CC(N)=O)S(C)(=O)=O)c3)C[C@@H]1C)C2=O 1615244365 ZOENIOJARCZRGM-CANCMXDXSA-N 564.016 2.527 30 10 KFEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc21 1858634713 NPOLHTFTLUKTAW-QGZVFWFLSA-N 504.008 2.829 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863938398 XAEBSICXUYXBJO-AREMUKBSSA-N 539.629 2.642 30 10 KFEE 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CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1 208088096 YERXLHOXXJYVMV-GOSISDBHSA-N 517.480 2.895 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254816912 MECKMYFEBTXVNT-XMMPIXPASA-N 504.564 2.898 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SC(C)C)s3)n2N)cc(OC)c1OC 1084160162 QMQUCLFFZUQPCH-UHFFFAOYSA-N 539.669 2.547 30 10 KFEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1OC 1084244832 QDPPYGKPNBYWIF-UHFFFAOYSA-N 530.523 2.535 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)CCCC3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862551015 MNKHTOMPZFHYIT-DEOSSOPVSA-N 521.526 2.959 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862604578 FJUFCMSEDVMCLJ-DEOSSOPVSA-N 512.559 2.609 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1864317375 YIHSEVYCXNYOOO-SANMLTNESA-N 545.640 2.897 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)OCc1ccccc1 2282508122 REJGKYXDNZUBMM-NWSQWKLXSA-N 512.437 2.982 30 10 KFEE Cc1cccc(Cl)c1COc1ccc(/C=N/Nc2nnc(Sc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)[nH]2)o1 104168167 SDMXGTXKJNRALV-PGGKNCGUSA-N 541.981 2.809 30 10 KFEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 253577543 XEIGLOQJPBWHED-MZJWZYIUSA-N 547.649 2.687 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)NCc3cccc(Cl)c3)n2N)cc(OC)c1OC 1083921722 MATHBLIDDODCCO-UHFFFAOYSA-N 505.988 2.526 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]1 1084513944 NWMWTCASKGIQKJ-UHFFFAOYSA-N 544.692 2.931 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862745454 JJLBXVYINMMRPO-HSZRJFAPSA-N 511.531 3.000 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1cccc([N+](=O)[O-])c1 1862745473 JTAFKMLEPCYEPX-QHCPKHFHSA-N 509.515 2.667 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)c1 1863865520 OEHCWSKSDNOZBG-DEOSSOPVSA-N 568.604 2.886 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863867767 QLRBMXODEHSSAE-XMMPIXPASA-N 539.541 2.675 30 10 KFEE N#Cc1cc(I)c(OC[C@@H](O)CCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 2234478182 QHBBMZGHEMLEFK-ZDUSSCGKSA-N 521.267 2.887 30 10 KFEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC[C@@H]1NC(=O)C(F)(F)F 2282841712 XJTWHWGGOOEVQE-JQWIXIFHSA-N 516.800 2.778 30 10 KFEE Cc1c(N=C2S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C 254445479 ZMJZQFFPLWDCSD-HSZRJFAPSA-N 548.669 2.777 30 10 KFEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NC[C@H](C)NC(C)=O)cc2)c1 1858641591 DRSXZEMATXAUCT-SFHVURJKSA-N 529.663 2.967 30 10 KFEE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1[N+](=O)[O-] 1858674801 QYRZMJNMQDOPGG-UHFFFAOYSA-N 509.500 2.915 30 10 KFEE 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COc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1Cl 1870155336 IALWELYLRUWGHH-UHFFFAOYSA-N 515.711 2.798 30 10 KFEE N#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155421 MENRIFORTDXIRH-UHFFFAOYSA-N 514.502 2.662 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)OCC(C)C)cn2CCOCCO)c(C#N)c(C)c1C 1870256868 VPLZLJRDNFJTAP-UHFFFAOYSA-N 503.621 2.919 30 10 KFEE CCCCCCCCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN(CCO)CCO 1870397870 WZWCSFNFBYVYKG-UHFFFAOYSA-N 518.611 2.921 30 10 KFEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870801366 QMZAYVAKEKFRBK-UHFFFAOYSA-N 512.522 2.547 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874338139 NNOBJZYFHYWGFI-GQLBNTDBSA-N 514.593 2.980 30 10 KFEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 1892240671 RAIJHMYRAFHIOX-AZUAARDMSA-N 537.598 2.886 30 10 KFEE Cc1cc(S(=O)(=O)N=[S@](C)(=O)CCNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2282307739 HLHUEPYYYLRZCP-JGCGQSQUSA-N 502.464 2.605 30 10 KFEE COc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1Br 2322659928 HAUVIDHKVGTPAY-NSHDSACASA-N 520.203 2.583 30 10 KFEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103105826 GNFNRUNLILKCRG-FOSWXRMZSA-N 518.570 2.573 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=NOC)[C@H](C)[C@H](O)[C@]1(C)O 255966131 BZXVFUGKJGEBBE-XSFIHQBYSA-N 777.006 2.873 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 1870097975 HCRYYSWCGRIFCS-UHFFFAOYSA-N 502.000 2.665 30 10 KFEE COc1cc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874208479 GVMRZRMYECGHRI-FOGHPNEFSA-N 511.604 2.787 30 10 KFEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)n3N)CC2=O)cc1 1874558150 QQFHQHIOSHZTFA-CYBMUJFWSA-N 509.617 2.674 30 10 KFEE COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5SCC(=O)N(C(C)C)[C@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1891958920 MATJJKWPKJZCDP-RRPNLBNLSA-N 597.705 2.833 30 10 KFEE C=C(CS(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1 2243435640 URARBPHKCIAIRW-UHFFFAOYSA-N 533.497 2.855 30 10 KFEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282870836 YCRSHWQFJKALSI-NVXWUHKLSA-N 500.492 2.970 30 10 KFEE C=CCSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2329038319 WSUIMKXDHXPNIR-NRFANRHFSA-N 528.679 2.882 30 10 KFEE CCOc1cc(C=Nn2c(Cc3ccccc3)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 2330473473 CNIPXTYBJXCEPL-UHFFFAOYSA-N 524.647 2.974 30 10 KFEE CCOc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OCC(C)C)cc(Br)c1O 2330785640 BDIZMPCTLCVESV-UHFFFAOYSA-N 528.429 2.955 30 10 KFEE C=CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 9731257 VHHRNODNCHNSFS-UHFFFAOYSA-N 515.632 2.731 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)[nH]3)s2)o1 104456480 PBPLSINNEGYXBZ-JJPRUIFNSA-N 520.630 2.594 30 10 KFEE Cc1cc(O)nc(NN=Cc2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)n1 254506798 GDLOJSYWNPKSAL-UHFFFAOYSA-N 539.662 2.965 30 10 KFEE COc1ccc(C=NNc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)cc1OCn1cccn1 1083910250 YQOHXGVTXXIOMS-UHFFFAOYSA-N 552.617 2.918 30 10 KFEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1O 1084347772 HQZIXMDEXPBYMF-UHFFFAOYSA-N 545.647 2.870 30 10 KFEE CCN(CC)C(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870172858 PRLYNANPCUMHOX-UHFFFAOYSA-N 502.637 2.589 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cc1 1892082307 WIIMDNWSQNARRX-DEOSSOPVSA-N 525.631 2.772 30 10 KFEE Cn1cc(N=C2S[C@@H](CC(=O)NCc3ccc(C(=O)O)cc3)C(=O)N2C[C@H]2CN(c3ccccc3)C(=O)O2)cn1 2079437269 ILRYIQVZWLSCRK-YADHBBJMSA-N 562.608 2.782 30 10 KFEE CC1(C)OB(c2cccc(CNS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2145993118 AAJIWKOKRUBVJJ-UHFFFAOYSA-N 512.437 2.872 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2329258499 KOUODCTZFKEVPO-UHFFFAOYSA-N 506.382 2.814 30 10 KFEE CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2CC(=O)OC)cc1 100213367 RCKRVDLBMQWGSA-OCJQDMQDSA-N 513.528 2.695 30 10 KFEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cn1 104446647 HVQPHXVRNZMRTL-BRUSPLQXSA-N 531.668 2.619 30 10 KFEE CCc1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(COc4ccc(F)cc4)o3)n2)o1 1084147033 FZUIGUAXNQISKQ-UHFFFAOYSA-N 500.516 2.916 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2cccc(O)c2)cc1 1862625769 NGADWSNLUWQWGX-QFIPXVFZSA-N 508.508 2.547 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862681325 XTIHSDDIAZRLJS-QFIPXVFZSA-N 500.523 2.849 30 10 KFEE COc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c(OC)cc1Cl 1866865807 ARWCXTIKSFQSBQ-ZWKOTPCHSA-N 507.012 2.811 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(N(C)C)CC3)cc2)nc1C 1872720350 ZGQXNJASTZETJC-UHFFFAOYSA-N 522.649 2.527 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@H](COc3cc(C(N)=O)ccn3)C2)[C@@H]1c1ccc(C#N)cc1 1891353145 LOYPOLCWZCHFAL-LQGLAIQGSA-N 521.643 2.763 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)NC3CC4(C3)C[C@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2282287442 ZEJXVIULTFYZQB-FMQWRWPZSA-N 513.425 2.507 30 10 KFEE C[C@@H]1C[C@H](NC(=O)C(F)(F)F)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282311567 KBYPMRYHPQGVNK-GHMZBOCLSA-N 516.800 2.921 30 10 KFEE Cc1ccc(S(=O)(=O)N=[S@@](C)(=O)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2282824933 FRBQCDXBRJBRBB-YTTGMZPUSA-N 502.464 2.605 30 10 KFEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282830622 XHOMPKNSFVCQDW-KBPBESRZSA-N 522.882 2.613 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282869412 CHKNKLBRGNJCGW-YPSMLTEGSA-N 520.504 2.642 30 10 KFEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 2296926942 FEOUJKKFDGCYQG-DEOSSOPVSA-N 526.586 2.783 30 10 KFEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cccc1OC 2330747982 DLHXPOSSNAEPSB-UHFFFAOYSA-N 500.581 2.595 30 10 KFEE COC(=O)CCC[C@H]1[C@@H]2SC[C@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1C2=NO 254505015 NGKBTNQGVJLLTC-LEIORECWSA-N 569.705 2.719 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc1 1084043584 WKPNWRFQNWTFMK-UHFFFAOYSA-N 600.727 2.956 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223350 UMDDKLQPHKTAQS-RUZDIDTESA-N 544.656 2.616 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)sc2c1 1865943121 CPSOKANRGNLEQP-UHFFFAOYSA-N 546.652 2.978 30 10 KFEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868784113 VKHOGYFXAVGAFP-GOTSBHOMSA-N 525.650 2.615 30 10 KFEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(C(N)=O)CC2)cc1=O 1870413205 VRIABVQQUKGGRS-UHFFFAOYSA-N 518.680 2.591 30 10 KFEE 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CC(C)N1C(=O)CS[C@@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CC5)n4n3)C2)[C@H]1c1ccc(C#N)cc1 1891211789 MBNNLGINSGOFLT-JWQCQUIFSA-N 530.658 2.614 30 10 KFEE 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)CC[C@H](O)C(C)(C)[C@H]3[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C[C@]12C 2053639483 ZVTVWDXRNMHGNY-MHWHINCASA-N 767.010 2.953 30 10 KFEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@@H]3CC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2267471961 WYBKGUMVWSKOOU-FGZHOGPDSA-N 500.426 2.863 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282511846 PFDPNIYWWQMKRZ-HNNXBMFYSA-N 501.480 2.650 30 10 KFEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462502 SKCYOKWKEPKWJU-INIZCTEOSA-N 546.671 2.894 30 10 KFEE COc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327904404 UHOMNSLKFJOAHK-ZDUSSCGKSA-N 512.430 2.836 30 10 KFEE C=CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(N)(=O)=O)ccc21 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DIRZVSODFFRLRA-UHFFFAOYSA-N 519.385 2.595 30 10 KFEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc(OCC)cc4)CC3)cc21 1858633079 SIICEEBJOZDUKU-IBGZPJMESA-N 513.616 2.574 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1862579256 UYWGERDIWHGVIB-HXUWFJFHSA-N 504.923 2.786 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN(CC)CC)cc2=O)nc1C 1870323097 HKJHYGQSRDWECE-UHFFFAOYSA-N 506.625 2.852 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccccc2Cl)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871163383 HJUCNYMFFUZUPW-UHFFFAOYSA-N 502.980 2.965 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2(N3CCOCC3)CCSCC2)[C@H]1c1ccc(C#N)cc1 1890106114 MNIYYDABCJCARN-DHIUTWEWSA-N 502.706 2.666 30 10 KFEE CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164493393 PMLLYCSRWBCVDP-DEOSSOPVSA-N 536.456 2.833 30 10 KFEE C[C@@H]1[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282409395 PGWGDYCNKXSGNW-HUUCEWRRSA-N 501.480 2.650 30 10 KFEE CON([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282837750 WVJWLKOUYVXVSA-HNNXBMFYSA-N 502.464 2.917 30 10 KFEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287638559 DRQZEBBRZRQNBM-UHFFFAOYSA-N 563.505 2.788 30 10 KFEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)c1C 2296933316 FHCFCAGEZCFUJK-QFIPXVFZSA-N 511.575 2.968 30 10 KFEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 2297053644 NAPIEJFUUHAMCB-HSZRJFAPSA-N 511.531 2.756 30 10 KFEE CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1 8932843 FOJRIIWDWVXUOE-UHFFFAOYSA-N 507.659 2.941 30 10 KFEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=C4CCCCCC4)[nH]3)cc2)CC1 20837797 KKMXSTJNBWNLQB-UHFFFAOYSA-N 520.685 2.594 30 10 KFEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995536 KCDXZDXLIDJVEY-KOMLCTQHSA-N 592.765 2.606 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)c1C 103110127 FHCFCAGEZCFUJK-LAGVDGIJSA-N 511.575 2.968 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)c([N+](=O)[O-])cc1O 253579390 ZOOJCZIRMDIQDB-WYMPLXKRSA-N 592.660 2.928 30 10 KFEE 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]3c1ccc(O)cc1)C2=O 1614474507 ZZCKZGQBKUWXLP-XROTYPGOSA-N 579.993 2.895 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1862167957 IWSHXLRGJNFWEO-AHWVRZQESA-N 503.599 2.889 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863955300 VHBYZWITGHNLKJ-FQEVSTJZSA-N 546.330 2.843 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865226022 LKXIAHYYKOGUTB-GOSISDBHSA-N 513.476 2.749 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccn1C 1874196186 WSIKUOUBSVFFIF-GTPWMTBTSA-N 509.636 2.988 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874336435 BUENPVLGTNLMBF-CJEGQJQSSA-N 513.605 2.770 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875230370 WMVRHVCVIPTOCR-UHFFFAOYSA-N 507.614 2.853 30 10 KFEE C[C@H]1C[C@@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282497762 URBPGAADBXIMQR-GJZGRUSLSA-N 501.480 2.507 30 10 KFEE COc1cc(OC)c([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 101429811 AVRGOWRTRTYZQW-ZHRRBRCNSA-N 533.541 2.793 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)/C(=N\O)[C@H](C)[C@H](O)[C@@]1(C)O 504683948 MWBJRTBANFUBOX-LAHWWNFUSA-N 762.979 2.701 30 10 KFEE COCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)cc1 526696563 GLMVQCGVFDGWSV-UHFFFAOYSA-N 522.583 2.583 30 10 KFEE C=C[C@@H](CO)NC(=O)c1cc(I)cc(I)c1I 717539687 SXNLYOOWMOCMIW-ZETCQYMHSA-N 568.918 2.777 30 10 KFEE 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=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC 936069777 FPIDCOOKEJFXFI-VVZVDYRMSA-N 681.864 2.784 30 10 KFEE in-vitro CCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)Cc1cc(Cl)ccc1S(=O)(=O)CC 1861006300 WKBJWFQLNWNCIO-IBGZPJMESA-N 502.077 2.903 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccccc2C(=O)O)cc1OC 1862572912 PFBVKVUOBGWNKI-HSZRJFAPSA-N 508.527 2.993 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865226023 LKXIAHYYKOGUTB-SFHVURJKSA-N 513.476 2.749 30 10 KFEE CC1(C)OB(c2cccc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2108230365 YGKLKXATEQVTOE-XMMPIXPASA-N 502.373 2.752 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2267706956 IWLJKKOHKSUDBM-UHFFFAOYSA-N 573.493 2.821 30 10 KFEE COc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1B1OC(C)(C)C(C)(C)O1 2282871515 ILFRRJRUUKAZDS-IBGZPJMESA-N 516.425 2.684 30 10 KFEE COC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 229881834 IIDAGCAMQLDBKX-RGELXGAVSA-N 504.634 2.932 30 10 KFEE COC(=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H](OC(=O)C(C)C)[C@]2(O)C(=O)[C@@]1(C)[C@H]1CC[C@]3(C)[C@@H](c4ccoc4)OC(=O)C[C@@H]3[C@@]13O[C@@H]23 1076499506 ADDLXGZBTXNVDS-JPKZXNCMSA-N 588.650 2.516 30 10 KFEE CC1(C)CC(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)CC(C)(C)N1 1084570540 NAPNNRONCKOBBY-UHFFFAOYSA-N 505.561 2.585 30 10 KFEE COc1cc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC 1860724338 GTIZKFBPXSRKNB-BJMVGYQFSA-N 512.544 2.833 30 10 KFEE CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862753903 ZFCNLNIAYCQVMK-QHCPKHFHSA-N 511.531 2.913 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863903799 IBTOUIXEQCSPQX-SANMLTNESA-N 540.613 2.948 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2C 1864323533 NCFZMPVWWSLRBZ-OAQYLSRUSA-N 509.607 2.979 30 10 KFEE COc1ccc(C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1S(C)(=O)=O 1866893378 UWTGGTZIGNJHPZ-QHCPKHFHSA-N 535.578 2.875 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H](CO)C2)CC1 1868782655 KWHPGOXXRTXEIO-TUACAJSNSA-N 510.660 2.689 30 10 KFEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1 1870141803 LDRFFBAMAUZSBI-UHFFFAOYSA-N 506.482 2.541 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2272031750 PIVBZSMHLILIKV-UHFFFAOYSA-N 546.474 2.967 30 10 KFEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1C 100874656 FSIJEERROGDCIY-HHHXNRCGSA-N 551.640 2.949 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 105375381 NODZOMDBBLNMLU-OFJBCHTGSA-N 532.608 2.967 30 10 KFEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869446 GXXGHDZWJQAENA-PKOBYXMFSA-N 504.437 2.839 30 10 KFEE COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1O 1614472863 PBLKVKXJKCXUNS-XOTHHPKNSA-N 610.019 2.903 30 10 KFEE [N-]=[N+]=NCCC1=C/C(=N\Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)C(=O)C=C1 1848439654 BMNMKJPJAHGDHO-DPDKJNANSA-N 711.846 2.842 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862510143 XPBCRMCQXAXZIU-QFIPXVFZSA-N 500.523 2.767 30 10 KFEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866903888 ZTCFCLKDFUFDHA-FQLXRVMXSA-N 571.703 2.847 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)cn1CCNC(C)=O 1870389624 XSQWUOBIPVXEDE-UHFFFAOYSA-N 524.618 2.743 30 10 KFEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc(Cl)c2C)[nH]1 1871492685 JFWOYLAZAZNUHN-UHFFFAOYSA-N 500.028 2.859 30 10 KFEE CCOc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)ccc1OC(C)C 1873526862 AJSFQLIBSPNJEE-WPZNHYQYSA-N 513.414 2.997 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874341603 NYSKWVXNFJGULF-PZLKWIMZSA-N 532.579 2.609 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CC[C@H]3NC(=O)OCc3ccccc3)cc2F)OC1(C)C 2267703076 PYAWEJVQHWMOFY-RTWAWAEBSA-N 504.389 2.861 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282845705 XWSRGRFHIMLMHC-NRFANRHFSA-N 592.593 2.983 30 10 KFEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(OC)c(O)c(OC)c1 2330726989 ZWYMAUNCBYCQLG-UHFFFAOYSA-N 512.592 2.812 30 10 KFEE CCN[C@](C#N)(Cn1c(C)nc(I)c1I)[C@H]1CC1(F)F 2380208286 DUELXFRKXPYHMB-LDYMZIIASA-N 506.076 2.928 30 10 KFEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1OC 20292839 XCSBOONKXDGPHM-OPEKNORGSA-N 512.621 2.998 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCc3nnc(-c4ccc(F)cc4)o3)n2N)cc(OC)c1OC 20920329 VWZSSRBAMWZBHP-YSURURNPSA-N 500.516 2.945 30 10 KFEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068128 JNVRBKNROQVAIS-JGCGQSQUSA-N 622.744 2.683 30 10 KFEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@H]1c1ccccc1OC 102531273 ZDBKBFOZSTYEID-DEOSSOPVSA-N 512.632 2.838 30 10 KFEE CC(=N/NC(=S)NCCN1CCCCC1)/C(=N\NC(=S)NCCN1CCCCC1)c1ccccc1 204929010 JDQPLJXMKCVGFR-ZIGJVRFVSA-N 516.785 2.667 30 10 KFEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(CCOC)c3)[nH]2)cc1 253577600 XGKMSGYLYMOIQO-ZVHZXABRSA-N 563.710 2.683 30 10 KFEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 575628046 VIFTZZJMKVTVOI-WUSSLXDTSA-N 771.813 2.689 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c(OC)c1 1084453002 LADLAVOVXRIZBW-UHFFFAOYSA-N 592.686 2.517 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862637017 SPHUMNFLKYWTNH-SFHVURJKSA-N 506.305 2.853 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225278 NPQIVMFPIVUHGN-DEOSSOPVSA-N 528.613 2.780 30 10 KFEE C[C@@H](C(=O)O)N(CCC#N)C(=O)c1c[nH]c2c(I)cc(Br)cc2c1=O 1866451701 AGJKZESKSQQCIE-QMMMGPOBSA-N 518.105 2.724 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874338140 NNOBJZYFHYWGFI-MQEPLNOPSA-N 514.593 2.980 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282830098 PDJKIKFGXCWKMH-RBUKOAKNSA-N 536.481 2.718 30 10 KFEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C 257497015 NTRHFSRAAXRZLC-BDWHAYIPSA-N 578.655 2.964 30 10 KFEE C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 1554155406 RSXAAEMDYBBMEG-RUZDIDTESA-N 536.606 2.999 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)cc1C 1862402999 MBRULANQANRXRH-QHCPKHFHSA-N 524.551 2.841 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1862605594 YBWHPMOWHDCQGI-RUZDIDTESA-N 526.586 2.999 30 10 KFEE COCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874471240 VMPXIUVGYCWORO-AUEPDCJTSA-N 524.397 2.827 30 10 KFEE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(N2CCNCC2)cc1B1OC(C)(C)C(C)(C)O1 1887520314 XQEASGALKOCGIK-UHFFFAOYSA-N 500.493 2.757 30 10 KFEE COC1(CCNC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2267543182 CKZBYTGVOJSVTN-UHFFFAOYSA-N 501.414 2.600 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1C(F)F 2282340606 HZYFEFZFGWMAPT-ZIAGYGMSSA-N 508.418 2.826 30 10 KFEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282493181 RWEJMMAMDKLMPV-HNNXBMFYSA-N 501.480 2.603 30 10 KFEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426340 YAIVWATUZYIQQJ-UHFFFAOYSA-N 503.650 2.701 30 10 KFEE COc1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c(C)c1 20920127 FIPROGRVRPDTHY-DHRITJCHSA-N 515.596 2.902 30 10 KFEE 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COC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c(C(=O)OC)c1C 9472543 AOFQEGIJHAPWLQ-UHFFFAOYSA-N 518.573 2.700 30 10 KFEE C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](/C=C/C=C/CCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 100899359 CZCPFHFUOUQBDL-NRDKTOSBSA-N 528.642 2.869 30 10 KFEE in-vitro CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068019 DZUSUBZULNBJDJ-NDEPHWFRSA-N 555.653 2.853 30 10 KFEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068434 FHSGFMPIQFDRKY-GDLZYMKVSA-N 566.680 2.522 30 10 KFEE COc1ccc(O)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1 104435782 MJMLEKJXULTXDA-BUVRLJJBSA-N 545.647 2.870 30 10 KFEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@H]1C 1848436627 QYBHRDHXPFVHKB-BSRZZWHFSA-N 732.953 2.932 30 10 KFEE 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C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]1 1871473276 RDCJIEBHFXASFY-WMPKNSHKSA-N 532.693 2.735 30 10 KFEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(OC)c4)C3)CC2)CC1=O 1873030237 NWZDXLMPFQTEIS-PKTZIBPZSA-N 526.678 2.928 30 10 KFEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)cc(OC)c2O)cc1 1874292509 HJHHNBWSLHASGH-NUGSKGIGSA-N 522.381 2.802 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2(N3CCSCC3)CCOCC2)[C@H]1c1ccc(C#N)cc1 1890075264 PYXYPRWGKYNYFU-DHIUTWEWSA-N 502.706 2.666 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(Br)c4)C3)CC2)CC1 1890488812 UHCDXZCLTMZNBM-JOCHJYFZSA-N 545.522 2.839 30 10 KFEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)ncn2)n1 1891108209 LZUDDAZVWJEWRM-SVBPBHIXSA-N 544.685 2.893 30 10 KFEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891594214 OFWHFUMOBPWSBH-RPWUZVMVSA-N 507.616 2.822 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1892022101 DCFGWTJZALLFMK-INIZCTEOSA-N 510.041 2.781 30 10 KFEE 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)[C@H]1CC=CC[C@@H]1C(=O)O 56898814 VNGWBSXDGQZSFL-QRSTWXNTSA-N 512.599 2.776 30 10 KFEE in-man CCCOC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@@]21OC(=O)CCC 100321042 MTATVCHZSCNJGK-XDHMVKCQSA-N 520.619 2.852 30 10 KFEE COc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1O 104438569 HQZIXMDEXPBYMF-BUVRLJJBSA-N 545.647 2.870 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862602859 MBAUNYQCMLYHHE-QFIPXVFZSA-N 506.471 2.937 30 10 KFEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863865235 ICVOBHKGFQIWOZ-XMMPIXPASA-N 550.589 2.950 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863865897 VSHGXBUDUQVNIQ-QHCPKHFHSA-N 536.562 2.908 30 10 KFEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 1866646111 BVIHPZYLUAMOTJ-JWQCQUIFSA-N 569.636 2.638 30 10 KFEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 1867599088 GTZMVNHWEUCFLN-YADHBBJMSA-N 516.941 2.921 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H](F)C1CN(C(=O)OC(C)(C)C)C1 2282310824 ZETJUAFITUASCS-OAHLLOKOSA-N 504.455 2.839 30 10 KFEE CC(C)(C)OC(=O)N1CC(C[S@@](C)(=O)=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282348241 IYUWUVBKLFOTTB-JGCGQSQUSA-N 520.504 2.701 30 10 KFEE C[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282494146 WWHNGTKRTDSGSL-HUUCEWRRSA-N 501.480 2.650 30 10 KFEE Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1 2282615566 PTQMPLGRUUHAKW-UHFFFAOYSA-N 563.505 2.649 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2282847252 WMNJNPYKKVIFFN-IBGZPJMESA-N 535.497 2.911 30 10 KFEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2329021954 IREBCLHZKHJMTF-KRWDZBQOSA-N 512.592 2.600 30 10 KFEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1OC 104455391 OYTXDAJMJBYNRQ-LGJNPRDNSA-N 530.607 2.745 30 10 KFEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(OC(C)C)cc3)C2=O)n1 526695420 OQOLBIKOWVYCLP-UHFFFAOYSA-N 521.643 2.844 30 10 KFEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3c(C)nn(C(C)C)c3C)n1N)CC2 1084024447 MKXCOORPYNHAGH-UHFFFAOYSA-N 527.655 2.526 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1863938632 CJFYUNGFWNJEMC-HSZRJFAPSA-N 536.562 2.862 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873562567 JHPYEQBSGNMZJP-UHFFFAOYSA-N 509.618 2.696 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874431763 WVTQZAHPMOZLRH-OPEKNORGSA-N 525.547 2.515 30 10 KFEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2255794733 OOHCADSZSCRNRL-KDURUIRLSA-N 506.455 2.924 30 10 KFEE COC(=O)[C@@H]1C[C@H](Oc2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CN1C(=O)OCc1ccccc1 2280700639 KDCCGCWCMQHKCY-HKUYNNGSSA-N 500.332 2.851 30 10 KFEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282501810 CAALLNQNCXXXIR-VQTJNVASSA-N 536.481 2.551 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCOCCNC(=O)OC(C)(C)C 2282831450 KOHZRLBYPCPYDD-UHFFFAOYSA-N 504.480 2.565 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1CC(F)(F)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2296502716 FVSKZZLXWHSKAD-ZDUSSCGKSA-N 508.418 2.970 30 10 KFEE CCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523179 LNCNTPJMFXCGMP-MRXNPFEDSA-N 572.690 2.777 30 10 KFEE COc1cc(OC)c(OC)cc1C=Nn1c(SCCO)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325924338 QCFHIZZKRUFRHN-LJQANCHMSA-N 511.604 2.787 30 10 KFEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 102534157 JVTFBHMVPZODEE-FOSWXRMZSA-N 571.627 2.588 30 10 KFEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)cc1 254750140 YXZCPVQILITNPA-RUZDIDTESA-N 534.590 2.907 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 263622589 SMCBZZZYGTYRNA-XMMPIXPASA-N 506.580 2.990 30 10 KFEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc(OC)c1OC 1084445580 JJTCZNKUJOANER-UHFFFAOYSA-N 532.495 2.824 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862634863 VNFKBYTWOIANRV-OAQYLSRUSA-N 516.934 2.693 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863982210 MODDVUWYVCAQEZ-MUUNZHRXSA-N 601.647 2.985 30 10 KFEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874292404 BINGMGLZHSUKBE-NUGSKGIGSA-N 522.381 2.802 30 10 KFEE CC1(C)OB(c2nccnc2C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)OC1(C)C 2256064711 TZZOIDBXTCJZEL-UHFFFAOYSA-N 514.435 2.977 30 10 KFEE CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)s1 20913860 MJZUXNCMHFVPQQ-PQDFQZGZSA-N 521.654 2.697 30 10 KFEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)n2N)cc(OC)c1 104030501 KGXBJARKZPLQOW-LSFURLLWSA-N 522.385 2.654 30 10 KFEE CCOC(=O)COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OC 254519579 IYHJKAVKYGXKAC-UHFFFAOYSA-N 507.551 2.848 30 10 KFEE 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)NCCc1ccc(O)c(O)c1 504363702 KURRBQDJFMJEPP-YLFFVEJESA-N 597.705 2.883 30 10 KFEE 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]3CC[C@]21C)OC 1076222540 HILGGRLSUGSIMC-CSVWBSFYSA-N 533.662 2.877 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1862605595 YBWHPMOWHDCQGI-VWLOTQADSA-N 526.586 2.999 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863932738 XVKLAMSXWSIHKY-AREMUKBSSA-N 538.645 2.518 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CN(CCC)CCC)cc2=O)nc1C 1870323171 KHXMHEXGGIHDJH-UHFFFAOYSA-N 520.652 2.978 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(OC)cc3)CC2)CC1 1890551300 VPSVMFODXHKPRN-URLMMPGGSA-N 556.773 2.737 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(F)cc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891918041 CJPHWALLFLXVNO-UIOOFZCWSA-N 585.669 2.964 30 10 KFEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2282288457 OGLDYVIWMZBACL-UHFFFAOYSA-N 584.545 2.857 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1O 2339402164 KWCKVENJGGTCLB-UHFFFAOYSA-N 553.437 2.978 30 10 KFEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)NCCc2c[nH]c3ccc(F)cc23)n1 14158835 NPQRMPQUIZDQRN-UHFFFAOYSA-N 512.659 2.911 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 101097784 KCWPCGLIANAMSG-DJKKODMXSA-N 526.596 2.972 30 10 KFEE Cc1cccc(Cl)c1COc1ccc(/C=N/Nc2nnc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)[nH]2)o1 104168172 ULQUBZVDFFMORS-KIBLKLHPSA-N 556.008 2.820 30 10 KFEE O=C(CSc1nnc(N/N=C/c2ccc(Br)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104438257 UPQYIYPQUYSNDR-YDZHTSKRSA-N 580.490 2.765 30 10 KFEE COc1ccc(CCNC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1OC 1084174157 URWVXEDTCGJERC-UHFFFAOYSA-N 521.603 2.765 30 10 KFEE 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]3c1cc(OC)c3c(c1)OCO3)C2=O 1615243526 FDJGBISLLSGWIE-OOXFPYPUSA-N 638.029 2.926 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCc3nc(-c4cccnc4)no3)C(=O)C[C@H]1C)C2=O 1615247799 CUZRTSKGBSRZFQ-WMLPDDCLSA-N 524.917 2.968 30 10 KFEE COCCNC(=O)COc1cn(CCCn2ccnc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870288681 TYIGPWNAPJKXSH-UHFFFAOYSA-N 524.647 2.761 30 10 KFEE CCOC(=O)c1sc(C2=C(N)N(c3cc(C(=O)OC)cc(C(=O)OC)c3)CC2=O)nc1C(F)(F)F 1872726090 JMBYOACKFNXKSN-UHFFFAOYSA-N 513.450 2.628 30 10 KFEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2296554987 HLLVGAPJVRWWMQ-QHCPKHFHSA-N 512.559 2.857 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1O 2329013045 KTGFGQMLQPESAY-HNNXBMFYSA-N 523.457 2.971 30 10 KFEE C=CCN1C(=O)N[C@@H](c2cccc(Oc3ccccc3)c2)C2=C1CN(CCC(=O)NN1CCOCC1)C2=O 35969699 GJTXQKFTEITWIF-SANMLTNESA-N 517.586 2.581 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCC(C)C)s3)n2N)cc(OC)c1OC 104459936 BQWQFTNUDTXOCD-GZIVZEMBSA-N 553.696 2.794 30 10 KFEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O 1775955302 KMMWXQUVSZKIMQ-MMUNUYBSSA-N 778.900 2.663 30 10 KFEE in-vitro C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(OC)cc2C)[nH]1 1871692936 QIPXTBBTFULHKZ-UHFFFAOYSA-N 509.636 2.835 30 10 KFEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874274565 STJZBHUIHXUOJN-QVOODPNWSA-N 515.621 2.873 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2247777185 JVJJHNWHPKENSO-UHFFFAOYSA-N 540.492 2.934 30 10 KFEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2255793751 BGYZQNAWYRUKBG-UHFFFAOYSA-N 506.455 2.832 30 10 KFEE CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 140512992 QAEVJNCCRJTPEE-RYRQIHONSA-N 513.400 2.840 30 10 KFEE COc1cccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1083986230 KINZGMSOKKOUGN-UHFFFAOYSA-N 547.645 2.752 30 10 KFEE CC(C)(C)OC(=O)N1CCC(NC(=O)[C@@H]2CC[C@@H](OS(=O)(=O)c3ccccc3[N+](=O)[O-])CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1307286668 HKSHWCHSPVVNRI-OFNKIYASSA-N 697.745 2.946 30 10 KFEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](OC(=O)C[N@@+]5(C)[C@H]6C[C@H](OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1616121943 DJYVEVBPIZVYGH-MQZVMYQLSA-N 748.890 2.896 30 10 KFEE CCC(=O)O[C@H]1CC(=O)O[C@@H](C)CC=CC=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(=O)CC)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H]1OC 1857789769 DMUAPQTXSSNEDD-IYSFDICDSA-N 813.979 2.767 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322532 OVWQMQIYBCKBGK-IBGZPJMESA-N 542.518 2.798 30 10 KFEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(CCO)CC2)nn1-c1ccccc1Cl 1870013073 UXODJTGSADQARI-UHFFFAOYSA-N 512.998 2.617 30 10 KFEE COc1cc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874345661 ZNRLHWKPWYZWBB-FOKLQQMPSA-N 506.382 2.836 30 10 KFEE CC(C)(C)OC(=O)N1CCSC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267711629 NTPIXQPLEPGZOM-HNNXBMFYSA-N 504.505 2.678 30 10 KFEE 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COC(=O)[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848435744 HRLLMEXRAURVBG-PRPJDTMRSA-N 684.647 2.736 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568070 HTCSNUNHUOCOPD-JOCHJYFZSA-N 505.487 2.813 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1862576488 VTFVPILYCGAKEH-NSYGIPOTSA-N 525.602 2.874 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1864318074 PFFGMLZWQHVPNO-AREMUKBSSA-N 529.641 2.948 30 10 KFEE N#Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c2ccccc2)cc1 1866909567 RRCSZVDBCIVLSG-NSOVKSMOSA-N 557.676 2.977 30 10 KFEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)cc1 1870142515 FMMMJDPUFDSFNI-UHFFFAOYSA-N 506.482 2.541 30 10 KFEE COc1ccc(CCC(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c(OC)c1OC 1890543654 NOTQPEXSADOUML-UHFFFAOYSA-N 501.668 2.682 30 10 KFEE CCN1C(=O)N[C@H](CC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)C1=O 1890990323 IPBYDJSVPLZTOP-YMPZKCBVSA-N 511.648 2.521 30 10 KFEE Cn1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2255817340 TXQFKLBCACGRPE-UHFFFAOYSA-N 557.885 2.521 30 10 KFEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461226 IRDMFEKOIITEBH-ZWKOTPCHSA-N 592.765 2.606 30 10 KFEE Cn1c(=O)c2c(nc(NN=Cc3ccc(OCc4ccccc4)cc3)n2C[C@@H](O)COc2ccccc2)n(C)c1=O 2327751690 VIZMTGMDIUIXCH-HSZRJFAPSA-N 554.607 2.899 30 10 KFEE N#C[C@@H]1C(=O)Nc2nc(N3CCC4(CC3)OCCO4)[nH]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 72444350 AGQKRPNBBNXIJA-VXKWHMMOSA-N 513.554 2.916 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\N[C@@H](CCS(C)(=O)=O)c3nc(-c4ccccn4)no3)C(=O)C[C@@H]1C)C2=O 1615249010 QXCGXFQFSDSUCG-RALWADFYSA-N 631.063 2.944 30 10 KFEE C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 1775985821 AYUNIORJHRXIBJ-HJLIFIEZSA-N 585.698 2.952 30 10 KFEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862610441 KTIPBYZNNDEYHV-XMMPIXPASA-N 520.538 2.835 30 10 KFEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2ccc(N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866909641 SRHILNYNBIFUCB-WDYNHAJCSA-N 589.693 2.986 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN(CC=C)CC=C)cc2=O)nc1C 1870323571 XTOXZFPHYZQNBP-UHFFFAOYSA-N 516.620 2.794 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(=O)cc1CN(CC)CCO 1870325208 PXGUMXFBOWOQBA-QGZVFWFLSA-N 517.648 2.839 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 1891024504 WQXNIJOCVBBVEF-RUZDIDTESA-N 570.678 2.507 30 10 KFEE COc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H]5SCC(=O)N(C(C)C)[C@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1891958921 MATJJKWPKJZCDP-SVBPBHIXSA-N 597.705 2.833 30 10 KFEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 1892240673 RAIJHMYRAFHIOX-QUCCMNQESA-N 537.598 2.886 30 10 KFEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462503 SKCYOKWKEPKWJU-MRXNPFEDSA-N 546.671 2.894 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327806911 CFDPXAMEBOFFBZ-QGZVFWFLSA-N 532.667 2.958 30 10 KFEE CCCNC(=O)CSc1nnc(CCOC)n1N=Cc1cc(Br)c(O)c(OCC)c1 2331260091 KJNDRPYGQGJCRS-UHFFFAOYSA-N 500.419 2.834 30 10 KFEE Cn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 20837558 JKVFJRVDLAQUDW-SSDVNMTOSA-N 511.593 2.516 30 10 KFEE CCc1nnc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(COc4ccc(F)cc4)o3)n2)o1 59880213 FZUIGUAXNQISKQ-PGGKNCGUSA-N 500.516 2.916 30 10 KFEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204865782 ANMLUKXOXUBVPQ-QZTJIDSGSA-N 515.464 2.506 30 10 KFEE COc1cccc(C(=O)/C=C2\N=c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3=NC2=O)c1 211037683 LMEQAPZGBKIZOD-ITYLOYPMSA-N 508.578 2.821 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(O)c3)n2)cc1 1083953735 BLYHCHYCPUNKFW-UHFFFAOYSA-N 533.636 2.726 30 10 KFEE COc1ccc(C(C)=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084332218 PWCBVHIUGSQGNS-UHFFFAOYSA-N 559.674 2.791 30 10 KFEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 1862557630 LDXPLIMLKZEJJG-NRFANRHFSA-N 508.512 2.603 30 10 KFEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862612376 IKBWCSWHRCLTCX-DEOSSOPVSA-N 510.543 2.970 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2cccc(O)c2)cc1 1862625768 NGADWSNLUWQWGX-JOCHJYFZSA-N 508.508 2.547 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862690581 BVDWJPFQBWGPOB-QFIPXVFZSA-N 522.535 2.819 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862697976 WZUUBYVWWPFRCS-JOCHJYFZSA-N 506.471 2.919 30 10 KFEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874274872 VTQBUUGARNRSDZ-IDUTXGBLSA-N 524.603 2.974 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1sncc1B1OC(C)(C)C(C)(C)O1 2247922831 OBZDTWINCQBEJV-UHFFFAOYSA-N 540.492 2.934 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)C1 2255631785 DQRZTGQRNNSNKR-HXUWFJFHSA-N 525.459 2.560 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N=[S@](C)(=O)CCNC(=O)OC(C)(C)C 2282496341 ZDGRSIYFZYKFLT-JGCGQSQUSA-N 502.464 2.605 30 10 KFEE CC(C)C[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282506951 ZSNBYPONKNSODA-HNNXBMFYSA-N 503.496 2.801 30 10 KFEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296598742 BIQHZXRXILYCCW-VWLOTQADSA-N 524.570 2.619 30 10 KFEE CC(C)CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1ccc(O)cc1 13523930 FWNXEHQYIWGYHB-UCGXPXSYSA-N 525.646 2.629 30 10 KFEE biogenic CCc1nnc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(COc4ccc(OC)cc4)o3)n2)o1 59880179 VGONJYJPJHMMIR-YSURURNPSA-N 512.552 2.785 30 10 KFEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]1)CC2 253573491 RMAFPQPJVVYHOK-AUEPDCJTSA-N 542.534 2.761 30 10 KFEE Nn1c(NN=Cc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1083958157 SAAYUNZATHWYCP-UHFFFAOYSA-N 504.370 2.702 30 10 KFEE C[C@@]12CC/C(=N/OCC(=O)NCc3ccc(C(=O)O)cc3)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO 1565537198 QMBVEJCUARVHHU-FBBJXUGVSA-N 568.667 2.600 30 10 KFEE COc1ccc2cc1OCC(=O)N[C@H](C)C(=O)N(C)CCCCN(Cc1ccccc1C#N)CCCNC(=O)CC2 1616109118 VYZABSUSGZXPNW-HSZRJFAPSA-N 563.699 2.644 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862468096 ZBHVYBGBRDVOCQ-FQEVSTJZSA-N 507.421 2.628 30 10 KFEE COc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)c(OC)c1 1863050145 YYONKFQGPYVUAC-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)c3ccccc3)sc2c1 1866204745 OIZMRAYZMHTNEN-NQIIRXRSSA-N 526.640 2.873 30 10 KFEE N#Cc1c(NC(=O)COc2cn(CCO)c(CNc3ccc4[nH]ncc4c3)cc2=O)sc2c1CCC2 1871231401 WEODLOSMEIMGRS-UHFFFAOYSA-N 504.572 2.768 30 10 KFEE C/C=C(\C)C(=O)O[C@H]1[C@H](C)[C@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@@]12OC(=O)C(C)C 2085138151 MVWXLRYZCZSBKW-CAVOXBMPSA-N 516.631 2.654 30 10 KFEE Cc1cc(CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2202308629 IZEURLULBYNYJO-XMMPIXPASA-N 536.456 2.800 30 10 KFEE CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2248486601 LRDAFAKZSGDZFE-UHFFFAOYSA-N 530.456 2.652 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)OC1(C)C 2282498667 HLPXJCWXJVAPBH-UHFFFAOYSA-N 535.497 2.911 30 10 KFEE C=CCC1(NS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1 2286045876 TYTVUMMPEOTCSR-HXUWFJFHSA-N 539.651 2.720 30 10 KFEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2c(C)cccc2C)cc(OC)c1O 2330750112 GPCPGVWAHZHTTG-UHFFFAOYSA-N 512.592 2.867 30 10 KFEE COCCNC(=O)[C@@]1(OCc2cccc(C(F)(F)F)c2)C[C@H](OCc2ccccc2C#N)[C@H](O)[C@H](O)C1 37421658 LARNNYSCIOQZGQ-QENXHYHDSA-N 522.520 2.696 30 10 KFEE Cc1c(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN2CCOCC2)c(=O)n(-c2ccccc2)n1C 101477959 ZMJZQFFPLWDCSD-PYPJAORVSA-N 548.669 2.777 30 10 KFEE COc1cc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 102526838 RFRYPZZRTNDTQG-PIJNJCDPSA-N 562.623 2.960 30 10 KFEE COc1ccc(OC)c(NC(=S)/N=C(/NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c1 104079951 NKGPQBCGMLKXNH-UHFFFAOYSA-N 543.675 2.755 30 10 KFEE COC(=O)c1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(C(=O)OC)c1 104083020 PTPRHCNMGIYGIZ-UHFFFAOYSA-N 610.741 2.637 30 10 KFEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)cc1 1084119888 UOSGLRPZGPZXQR-UHFFFAOYSA-N 588.716 2.814 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(Br)c(C)c2)c(=O)cc1CSc1nnnn1C 1870173832 HNUQRSYWVFZRNK-UHFFFAOYSA-N 505.398 2.939 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)cc1OC 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CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874273093 ZAOMCICUJSPEQJ-UPVZUOOXSA-N 517.612 2.849 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCc3cnc[nH]3)ncnc21 1875229817 GVIVQUVRLIVTSU-UHFFFAOYSA-N 501.551 2.866 30 10 KFEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)o1 2330750137 NOBUKMGEGVAIKP-UHFFFAOYSA-N 517.564 2.884 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)[C@](C)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2361533965 YKYLYSKNEDRUJM-LJQANCHMSA-N 508.418 2.970 30 10 KFEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n[nH]2)c([N+](=O)[O-])cc1O 59040025 CMVAEIRCIZMSMW-ZVBGSRNCSA-N 503.497 2.621 30 10 KFEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(S(N)(=O)=O)ccc21 254524531 RFKGOFBDAQHTRM-MRXNPFEDSA-N 534.685 2.840 30 10 KFEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1 526695350 WUCCIGPCHPQMST-UHFFFAOYSA-N 505.600 2.871 30 10 KFEE C=CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)s1 1084022160 MQZJSECPQYZSMM-UHFFFAOYSA-N 523.582 2.734 30 10 KFEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862631802 HCDFOHKYTNQNEV-RUZDIDTESA-N 505.571 2.708 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863962430 DFIOXZZRXHLRFK-DEOSSOPVSA-N 565.560 2.834 30 10 KFEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2C#N)cc1OC 1866800411 IIUQGPYINLILGJ-HSZRJFAPSA-N 537.594 2.811 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)NC(C)C)cn2CCN2CCOCC2)c(C#N)c(C)c1C 1870284840 RTUASIUFSTUJJV-UHFFFAOYSA-N 513.664 2.568 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2(N3CCOCC3)CCSCC2)[C@H]1c1ccc(C#N)cc1 1890106116 MNIYYDABCJCARN-PKTZIBPZSA-N 502.706 2.666 30 10 KFEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267524029 JWNWDANHODOQIO-UHFFFAOYSA-N 540.470 2.652 30 10 KFEE 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C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504363697 KURRBQDJFMJEPP-OSXMVNIOSA-N 597.705 2.883 30 10 KFEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862611231 FLBRBHXPPNYFLA-SANMLTNESA-N 519.598 2.751 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862699625 PFRXJBMSYOWTJY-LJQANCHMSA-N 519.348 2.886 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864325444 KJQNBIUHZDADTH-HSZRJFAPSA-N 501.587 2.946 30 10 KFEE CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ncccn2)CC1 1868795953 PFQYWEDIYYTQOS-FGZHOGPDSA-N 509.680 2.839 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812073 VDZMJXOKSRDTEG-WUFINQPMSA-N 568.715 2.677 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCOCC2)cn1C[C@H](O)c1ccc(Cl)cc1 1870583322 DXOYPNHCSXXRDD-DEOSSOPVSA-N 502.011 2.647 30 10 KFEE 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CCOC(=O)[C@@H]1CCCN(c2nc(O)c3c(n2)NC(=O)[C@@H](C#N)[C@@H]3c2cccc(Br)c2)C1 256033222 MNSYBOGOUXGOEM-KBMXLJTQSA-N 500.353 2.948 30 10 KFEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3nnc(SCOCC)s3)n[nH]2)c1C 1084184189 ZKYZOCNFCZKFGF-UHFFFAOYSA-N 508.659 2.918 30 10 KFEE Nn1c(NN=Cc2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1 1084432458 SWGVUZFOYMEMKV-UHFFFAOYSA-N 511.324 2.912 30 10 KFEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1O 1614472861 PBLKVKXJKCXUNS-AYUPETMSSA-N 610.019 2.903 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865226973 YEMRSTSCEPXLCR-LJQANCHMSA-N 535.567 2.708 30 10 KFEE CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)cc2C1=O 1870106862 JUACJSFIGLARRV-UHFFFAOYSA-N 531.485 2.620 30 10 KFEE Cc1nnc(NC(=O)COc2cn(C[C@@H](C)O)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)s1 1870304847 KWSIVZLRNCECQO-GFCCVEGCSA-N 514.633 2.891 30 10 KFEE C[C@H](O)Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 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C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204865807 ANMLUKXOXUBVPQ-MSOLQXFVSA-N 515.464 2.506 30 10 KFEE C=CCn1c(=C2C(=O)N(c3ccccc3)C(=S)N2C)sc(=C2Sc3ccc(OC)cc3N2C)c1=O 254904504 DZHFBZFJQLHHQI-UHFFFAOYSA-N 522.677 2.784 30 10 KFEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(OCCN(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 888086766 GZPPRLKTDFCXIZ-OZPKFURUSA-N 617.740 2.754 30 10 KFEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C(C)C)c4)n3)s2)o1 1083940668 PBPLSINNEGYXBZ-UHFFFAOYSA-N 520.630 2.594 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 1084556056 UVLBYOGWBXVOOV-ZDUSSCGKSA-N 577.605 2.875 30 10 KFEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O 2037597125 MWBJRTBANFUBOX-YRUHZPBUSA-N 762.979 2.701 30 10 KFEE CNC(=O)C[C@H]1SC(=N[C@H](C)c2ccc(Cl)cc2Cl)N(CCN2C(=O)NC(C)(C)C2=O)C1=O 2080473905 QMMFVLAXMZCADD-IAQYHMDHSA-N 514.435 2.821 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247829178 KOEWDXINQDITQF-UHFFFAOYSA-N 521.424 2.554 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)C1 2255826155 LQIDNDGIKQEOCS-FQEVSTJZSA-N 525.459 2.560 30 10 KFEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281974779 ZCWQPQROYIPTIZ-UHFFFAOYSA-N 520.866 2.723 30 10 KFEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2281999728 GRYHLEYLNNZRAT-QGZVFWFLSA-N 510.322 2.789 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282512520 UDLBVSHPHXIROX-HOTGVXAUSA-N 504.455 2.814 30 10 KFEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 2297681245 RSSJAWQURRUEQB-KDJWFPAHSA-N 500.636 2.984 30 10 KFEE Cc1c(C=C2SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCN(CCO)CC2)n(C)c(=O)c1C#N 2314435708 CSIYIZOAVAOYAX-UHFFFAOYSA-N 537.711 2.514 30 10 KFEE COc1cc(C=Nn2c(C)nnc2SCC(=O)NCc2ccccc2)ccc1OCCN1CCOCC1 2321193188 NZHFSGTZOMZHIM-UHFFFAOYSA-N 524.647 2.597 30 10 KFEE CCOc1ccc2nc(NC(=O)CSc3n[nH]c(N/N=C/c4cnn(CCOC)c4)n3)sc2c1 59887401 YBWZDYNYBLKZJM-ZVBGSRNCSA-N 501.598 2.833 30 10 KFEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 72472440 OKXKXUDQSAONIJ-RDTXWAMCSA-N 508.878 2.939 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862487176 UYWTYMORLWXXJT-RUZDIDTESA-N 510.587 2.675 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1862577875 GTUCMMJFYJUNEP-QFIPXVFZSA-N 532.977 2.982 30 10 KFEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CO)NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 1867546326 FJGQMXWNUTXICP-RPWUZVMVSA-N 510.550 2.884 30 10 KFEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)c(C)c1 1870148921 DOOGAZOGIMTFMX-SFHVURJKSA-N 504.547 2.503 30 10 KFEE COc1cc(Br)cc(/C=N/n2c(COCc3ccccc3)nnc2SCC(N)=O)c1O 1874354189 WESBCXWUOUXGQG-NUGSKGIGSA-N 506.382 2.931 30 10 KFEE C=CCN(CC=C)C(=O)CS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195348523 ODAWRVUEMHSVOC-DEOSSOPVSA-N 526.611 2.984 30 10 KFEE COc1cc([C@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 102502790 PMYPYKLEOZBFEH-JRURIKFDSA-N 550.612 2.731 30 10 KFEE COc1cccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1O 104439654 BIPVFBIKFHDDDR-BUVRLJJBSA-N 545.647 2.870 30 10 KFEE COc1ccccc1CNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084023623 GZUCKBALIGZJFS-UHFFFAOYSA-N 561.672 2.999 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157754 SVQMGPYUYMOUIY-VWLOTQADSA-N 534.590 2.907 30 10 KFEE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1[N+](=O)[O-] 1858674880 WCFGQQNXLIDGGG-UHFFFAOYSA-N 509.500 2.915 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865228104 WYYPWWUWFFQPSB-HHHXNRCGSA-N 543.668 2.944 30 10 KFEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(C/C=C/c2ccccc2)CC1 1870547628 JCHVEQWCVBAYOG-AHXGSBRSSA-N 520.674 2.882 30 10 KFEE Cc1cc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc(N2CCCC2)n1 1890710540 RSJLLHLRDGMQPS-FTJBHMTQSA-N 533.702 2.999 30 10 KFEE CC1(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC(NC(=O)OC(C)(C)C)C1 2282490027 GEHSXVNIWVZYQH-UHFFFAOYSA-N 501.480 2.555 30 10 KFEE C[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN1C(=O)OC(C)(C)C 2286900540 GEFPZEBOFWSCET-GDBMZVCRSA-N 501.480 2.650 30 10 KFEE CCCN[C@](C#N)(Cn1cnc(I)c1I)C(C)(C)OC 2366284384 RAFQVPJGIHEWGG-CYBMUJFWSA-N 502.138 2.779 30 10 KFEE C=CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21 9506249 ZTMFCFRACISYMP-BZROSYFNSA-N 511.672 2.634 30 10 KFEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cn1 104460962 TZHFPFYKHTUNPX-BRJLIKDPSA-N 554.662 2.747 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)NCc1ccc2c(c1)OCO2 1084169105 TUMNTBUZTKCXGP-UHFFFAOYSA-N 505.354 2.856 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862462096 UTDPHPHXXVJPDN-JOCHJYFZSA-N 504.461 2.786 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1863965227 OMZZEYJXONTYTI-SFHVURJKSA-N 534.319 2.786 30 10 KFEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)c(OC)c1 1865722993 FLSKGNJUTXVSCJ-HXUWFJFHSA-N 514.623 2.663 30 10 KFEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(N3CCN(c4ccccc4Cl)CC3)ncnc21 1873562698 OVJACAXJAOHGDK-UHFFFAOYSA-N 508.026 2.902 30 10 KFEE C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@](C)(O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C 2037597144 SDZRWUKZFQQKKV-UCLLRDPYSA-N 507.627 2.917 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H](COCc3ccccc3)C(=O)O)cc2Cl)OC1(C)C 2269036228 KAYXIDAVWJBLST-OAHLLOKOSA-N 501.819 2.649 30 10 KFEE CCC1(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282843074 HOPGAYJZXHZTAV-UHFFFAOYSA-N 501.480 2.509 30 10 KFEE CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@@H]1C=Cc1ccccc1 2297287264 YYESEHPWKDQTGT-OAQYLSRUSA-N 529.574 2.658 30 10 KFEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2328371800 BINGMGLZHSUKBE-UHFFFAOYSA-N 522.381 2.802 30 10 KFEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2331564931 JPFNOAAZJABHDC-UHFFFAOYSA-N 520.656 2.571 30 10 KFEE CC(C)(C)OC(=O)N1CC(O)([C@@H](F)C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369890894 XCCIYFCILSRRKE-HNNXBMFYSA-N 504.817 2.637 30 10 KFEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 631703 XSCLQOYGDJIDGC-SBXHHDGASA-N 543.601 2.626 30 10 KFEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075666 RCDBSUPKGLGUSR-LJAQVGFWSA-N 567.664 2.997 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1)C12CC3CC(CC(C3)C1)C2 253573058 QYNBBGLPBIMICD-OGLMXYFKSA-N 516.716 2.570 30 10 KFEE CO[C@H]1C[C@@H](C)[C@@H](OC)C2=CC(=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]1OC)C2=O 257480515 MCAHMSDENAOJFZ-QWLMNBTMSA-N 574.671 2.713 30 10 KFEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(Cl)cc3Cl)n2)cc1 1084186273 MREFODTWVSVOQN-UHFFFAOYSA-N 500.393 2.936 30 10 KFEE C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@H]1OC[C@@H](C[C@H]2O[C@H]2[C@H](C)[C@H](C)O)[C@@H](O)[C@H]1O 1848438721 MINDHVHHQZYEEK-DYTYVXAASA-N 500.629 2.593 30 10 KFEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N(C)CC(=O)O)cc2)c1 1858654585 FNMRZLDYJRSPOI-UHFFFAOYSA-N 502.593 2.869 30 10 KFEE C=CCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870736497 DXMWYIGOABOBOU-UHFFFAOYSA-N 519.602 2.786 30 10 KFEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)C(=O)N(C)C4=O)C2)CC1 1872932927 HOBKVIIZGAUEQF-HXUWFJFHSA-N 510.635 2.981 30 10 KFEE CCOc1c(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874210468 UYUGAMQJVBWBRC-SIQOIFSASA-N 508.604 2.661 30 10 KFEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)C1 1892011491 BVDDUWYVCZVEKV-IRLDBZIGSA-N 526.018 2.961 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCc3nc(-c4cccnc4)no3)C(=O)C[C@H]1C)C2=O 2297628868 CUZRTSKGBSRZFQ-YDBLSZJJSA-N 524.917 2.968 30 10 KFEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=Nn1cnnc1SCC(=O)NCc1ccccc1 2321852321 QSRWNKLFPRKZBV-UHFFFAOYSA-N 508.560 2.854 30 10 KFEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2C(=O)O)CC1=O 2327849921 VTQBUUGARNRSDZ-QGZVFWFLSA-N 524.603 2.974 30 10 KFEE N#C[C@@](Cn1cnc(I)c1I)(NC1CC1)[C@H]1CC1(F)F 2380212534 GTOHPVCYTDYUBN-KCJUWKMLSA-N 504.060 2.762 30 10 KFEE CC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C 137152357 DWSOOIGQPYJEPR-QCNXBGJTSA-N 540.554 2.706 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208080437 BPBOVHOHNAQGPH-ICSRJNTNSA-N 518.464 2.943 30 10 KFEE CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N)=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 605708585 SMPJCQGFZSDIHE-GXAFYOTASA-N 710.777 2.917 30 10 KFEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cn1 1084358521 BUNKTLVTLAZVDE-UHFFFAOYSA-N 531.668 2.688 30 10 KFEE CC(=O)Nc1ccc(OC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1 1859008202 JGVSUDZILAXXJR-UHFFFAOYSA-N 506.540 2.966 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865221978 PSGDPCGJJXGCLA-RUZDIDTESA-N 515.614 2.577 30 10 KFEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(Cl)c3)CC2=O)cc1 1870150727 HXJFCATZKQGMDY-OAHLLOKOSA-N 508.922 2.969 30 10 KFEE N#Cc1ccc(COc2cn(CCOCCO)c(CN3CCN(Cc4ccccc4)CC3)cc2=O)cc1 1870349711 AEIGXCNKSUIPOE-UHFFFAOYSA-N 502.615 2.626 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCc2ccccc2Cl)nc1C 1872649254 QPFYZIRGVAJCIK-UHFFFAOYSA-N 505.940 2.707 30 10 KFEE C=CCn1c(C(=O)NCCCN2CCOCC2)cc2c(N3CCN(c4ccccc4F)CC3)ncnc21 1873594515 VBKQDAHXBSNCSQ-UHFFFAOYSA-N 507.614 2.535 30 10 KFEE COc1cc(Br)cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874340927 XLTPZFAQFZDTLZ-KHAGQWAKSA-N 512.430 2.836 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)Cc3ccc(Br)cc3[N+](=O)[O-])CC2)CC1 1891141298 ADMPPKYBGZDXJZ-UHFFFAOYSA-N 507.429 2.548 30 10 KFEE N#Cc1cccnc1OC1CCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891735810 TZKBAJNHHNUHGU-LJQANCHMSA-N 513.583 2.956 30 10 KFEE O=C(N[C@H](CS)C(=O)O)c1cc(I)cc(I)c1I 2026898866 WEYMJUMSBHEPJC-SSDOTTSWSA-N 602.957 2.613 30 10 KFEE Cn1ncc(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c1B1OC(C)(C)C(C)(C)O1 2255541571 DJTPJUPMIQQJQV-UHFFFAOYSA-N 516.451 2.921 30 10 KFEE Cn1nc(C(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282051072 RAOKYFGIKMMKSA-SFFMRIQBSA-N 514.819 2.950 30 10 KFEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)N[C@@H](C)c1ccccc1 2330793167 GFJAOPFIALCNMV-INIZCTEOSA-N 526.619 2.792 30 10 KFEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993934 RUNKFNFRRQIWHL-CPNJWEJPSA-N 546.671 2.894 30 10 KFEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccc(Br)s1 248004265 OYFWCMVJUNFUKL-QPXQOZNCSA-N 512.385 2.937 30 10 KFEE 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(=O)O)C(=O)O 504736097 RFYYZFMOXYYAOI-ROSQYZOXSA-N 575.655 2.576 30 10 KFEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)n2N)cc1 1084207981 BMKQFWVSDXECEM-UHFFFAOYSA-N 520.413 2.626 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864317909 LJLIYQZDEMAXAX-XMMPIXPASA-N 519.577 2.891 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2CC 1865225513 OGXYAEWPDAAVGA-QFIPXVFZSA-N 515.618 2.864 30 10 KFEE COc1cc2c(/C=N/n3cnnc3SCC(=O)NC3CCCCC3)c(C(=O)O)n(C)c2cc1OC 1873504652 GBNHUXNKRRWVHB-OPEKNORGSA-N 500.581 2.908 30 10 KFEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874222517 VKTPMBGZBVKJCW-DHRITJCHSA-N 516.576 2.951 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874341574 NMTHZZVQZLTMAH-LZKBWWOWSA-N 537.602 2.907 30 10 KFEE C=CCn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231376 KYAMUSZOFZTSKY-UHFFFAOYSA-N 559.696 2.877 30 10 KFEE CN(C)S(=O)(=O)c1cccc(N=C2S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@H]2CCCO2)c1 2069678978 UINYSFFWXJFRHL-CTNGQTDRSA-N 561.642 2.984 30 10 KFEE Cn1nc(C(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2267181792 XFODIRMZPVVKAF-QGZVFWFLSA-N 502.808 2.904 30 10 KFEE CC(C)(C)OC(=O)N(CCCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282838071 ZLGLVNZMLDEBGK-UHFFFAOYSA-N 501.480 2.651 30 10 KFEE COc1cc([C@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296103140 RCDIUFKAHONCAL-QFIPXVFZSA-N 500.523 2.605 30 10 KFEE 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2.894 30 10 KFEE C=CCN1C(=O)C(=c2sc(=C3Sc4ccc(OC)cc4N3CC)c(=O)n2CC=C)SC1=S 8434760 BKTPUOFRBGMVCD-UHFFFAOYSA-N 503.696 2.957 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(I)cc1)c1ccc2c(c1)OCCO2 100915358 MCSBMSSSYIXCNH-QFIPXVFZSA-N 576.387 2.973 30 10 KFEE COc1cc([C@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 103092896 DRDMKQHKKXUPJB-AGGMBTAESA-N 531.631 2.930 30 10 KFEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1 104444532 SXGHESBJKQFTKT-ZMOGYAJESA-N 545.695 2.943 30 10 KFEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1084308585 FDWTUYVNLPWQCJ-UHFFFAOYSA-N 592.686 2.517 30 10 KFEE O=CC1CCN(C(=O)[C@@H](CCOc2ccccc2)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 1860592179 SYNVMQWLAWAWHS-XMMPIXPASA-N 523.615 2.965 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)c1 1863864876 AAXROHHXSDZOST-HSZRJFAPSA-N 536.562 2.862 30 10 KFEE 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COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 103930649 NUVWRFWJYCVCLP-UFFVCSGVSA-N 523.360 2.782 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864326274 YFUHOXWVELPQBK-DEOSSOPVSA-N 545.640 2.804 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327293 SHICQXFZZZXEKN-XMMPIXPASA-N 530.629 2.538 30 10 KFEE CC(=O)NCCn1cc(OCC(=O)Nc2ccccn2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870281863 HCXTYSXMXHRNKB-UHFFFAOYSA-N 520.615 2.881 30 10 KFEE C#CCN(CC(=O)Nc1c(I)nc(C)nc1I)C(=O)OC(C)(C)C 2010342301 GBWWFHJSXNQGFJ-UHFFFAOYSA-N 556.142 2.803 30 10 KFEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OCc2ccccc2)CC1 2267360724 WTSQDLZTVHWMHA-UHFFFAOYSA-N 500.426 2.937 30 10 KFEE CCN(CC)c1ccc([C@H]2N(C(=O)C[N+](=O)NOC)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 585088893 IILCSUKUZDJNEI-YADARESESA-N 504.633 2.606 30 10 KFEE COCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)s1 1084080875 FHJSNIQQRVFXKK-UHFFFAOYSA-N 515.650 2.912 30 10 KFEE CC(C)C[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)C(=O)O 1565537257 VALOYVHMTFOAOT-MMZSTHEBSA-N 573.683 2.936 30 10 KFEE COC(=O)c1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614474276 IKZMMCYCITTXSB-QSYBJQNPSA-N 622.030 2.976 30 10 KFEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/OC)[C@H](C)[C@@H](O)[C@]1(C)O 1775962686 BZXVFUGKJGEBBE-RDLANEIQSA-N 777.006 2.873 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1 1862472126 DIYBPVRMRHQBOW-FQEVSTJZSA-N 532.347 2.973 30 10 KFEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccccc3F)C2=O)cc1 1862914219 BUJUARXLLVNHRH-UHFFFAOYSA-N 504.499 2.919 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1OC 1863845837 FKGIPBPJNFXZBC-VWLOTQADSA-N 566.588 2.901 30 10 KFEE 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C[C@](O)(C#Cc1ccccc1)CN[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 105474627 VDIARZRQLQYWJJ-PXNSSMCTSA-N 591.183 2.989 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 254593130 KLLASRRJJCTJFJ-DEOSSOPVSA-N 536.606 2.999 30 10 KFEE CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@@H]14 257631878 XUJMHSCMPCZWOV-CGLZRSKKSA-N 674.828 2.949 30 10 KFEE biogenic COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)n2N)c1 1084631274 MHAKCKGRYIWUCM-UHFFFAOYSA-N 536.412 2.957 30 10 KFEE CCOC(=O)[C@H](Cc1ccc(O)cc1)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 1565536392 KTYRLEPPWJJZSP-YFPBCVRNSA-N 626.747 2.581 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863845684 BSTGPQQTWBXMKG-DEOSSOPVSA-N 566.588 2.916 30 10 KFEE 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C=CCOc1ccc(/C=C\C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1 97675865 RZOCWVXEMHCGFA-RAXLEYEMSA-N 511.623 2.500 30 10 KFEE Nc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(F)F)c2n1 725447770 VVJPWNOYNMPZAW-JZTDYHMVSA-N 685.644 2.919 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)c1 1862704535 CAUYZMMKCUQSDI-QHCPKHFHSA-N 524.551 2.835 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874273619 FQJFTWWVARPVIC-JAGRMCENSA-N 532.667 2.919 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874336725 CZAHNGPEEPZKCA-HDDDNDSPSA-N 527.632 2.843 30 10 KFEE CNC(=O)C[C@H]1SC(=N[C@@H](C)c2ccc(Cl)cc2Cl)N(CCN2C(=O)NC(C)(C)C2=O)C1=O 2080473907 QMMFVLAXMZCADD-XHDPSFHLSA-N 514.435 2.821 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H](CCNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282497904 WMXXIHXOZQEWRR-OAHLLOKOSA-N 501.480 2.509 30 10 KFEE COC(=O)[C@@H]1C[C@@H](Oc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cn2)CN1C(=O)OCc1ccccc1 2371931917 WYAXYAVVHDWZAE-XLIONFOSSA-N 500.332 2.851 30 10 KFEE COc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC 20665311 XXLHMNQXXFTCJB-UHFFFAOYSA-N 514.556 2.985 30 10 KFEE COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c1)CC2 103024709 RVMMJBGPHHDSOH-UHFFFAOYSA-N 612.730 2.842 30 10 KFEE CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@]12O 135663185 PLPXOWZTDPJPHC-ISIACCJKSA-N 526.626 2.957 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)c1 526763398 SOVRSMFPJYKLEJ-QFIPXVFZSA-N 510.524 2.840 30 10 KFEE O=C(O)COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1772718739 NSMAPUKXKISFFI-INIZCTEOSA-N 505.350 2.863 30 10 KFEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(OCC)cc4)CC3)cc21 1858633080 SIICEEBJOZDUKU-LJQANCHMSA-N 513.616 2.574 30 10 KFEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(=O)cc3O)sc2c1 1866269543 QJJRCXCNMKPPLF-UHFFFAOYSA-N 517.976 2.918 30 10 KFEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2cc(OC)c(OC)c(OC)c2)cc1=O 1870811779 IJSNJDIYWOKBNO-UHFFFAOYSA-N 515.588 2.747 30 10 KFEE N#Cc1ncccc1OC1CN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1 1891995402 NJLPWNROFOUEDF-IBGZPJMESA-N 505.394 2.549 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)N3CCC(CNC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2282354817 WGFQRWZEMHAVBQ-UHFFFAOYSA-N 515.441 2.708 30 10 KFEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282831670 CJIODXMPDWKRJT-UHFFFAOYSA-N 501.480 2.603 30 10 KFEE C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)S(=O)(=O)c1ccc(OC)cc1 36032444 XXXKPOAYAGXQNY-UHFFFAOYSA-N 519.645 2.889 30 10 KFEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100993383 WSQMBWXULDNAPK-MNQDVBFDSA-N 597.788 2.759 30 10 KFEE C=CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1084335906 BBLVKKRRQSAIDC-UHFFFAOYSA-N 522.554 2.928 30 10 KFEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084604097 DXURWVAHGBBXJF-UHFFFAOYSA-N 558.690 2.875 30 10 KFEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865722250 NJNVSZRRUJOMBV-IBGZPJMESA-N 513.595 2.944 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282505998 LWWPGGCHZCVEOH-HUUCEWRRSA-N 501.480 2.698 30 10 KFEE CN(Cc1ccccc1)C[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284410908 XLIVWZKTTUQTFL-MRXNPFEDSA-N 514.862 2.564 30 10 KFEE COc1cc2c(C=Nn3cnnc3SCC(=O)NCc3ccccc3)c(C(=O)O)n(C)c2cc1OC 2321852335 VLBHABAQNSFGKA-UHFFFAOYSA-N 508.560 2.776 30 10 KFEE COc1ccc(OCc2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2328414916 KXMKNBGCRIVARD-UHFFFAOYSA-N 501.521 2.902 30 10 KFEE COc1ccc(/C=N/Nc2nc(SCC(=O)NCCc3ccccc3)n[nH]2)cc1OCn1cccn1 20424452 HQJPJCNBXFFKGS-CVKSISIWSA-N 506.592 2.943 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215683766 MOCVHJLKGXZDIP-QUCCMNQESA-N 517.480 2.610 30 10 KFEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I 252621141 MTSVRQFRTFSBGT-UHFFFAOYSA-N 645.458 2.823 30 10 KFEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 575448085 LNHSQAOQVNHUGL-JGNCCGPDSA-N 749.931 2.738 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cc1 1084340459 ZUCBYSPFADILME-UHFFFAOYSA-N 598.642 2.895 30 10 KFEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n1)CC2 1084375236 RMAFPQPJVVYHOK-UHFFFAOYSA-N 542.534 2.761 30 10 KFEE 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]3c1ccc(O)cc1)C2=O 1614474506 ZZCKZGQBKUWXLP-LFRHFSCHSA-N 579.993 2.895 30 10 KFEE COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CCN(Cc3cc(C#N)n(C)c3)C[C@H]1OCc1cccc(c1)O2 1616091265 AVLBTKHHWPMIJP-XZWHSSHBSA-N 602.692 2.917 30 10 KFEE COC(=O)c1ccc(OC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)c(OC)c1 1859008718 YZBHMVHSVGYBPP-UHFFFAOYSA-N 537.550 2.803 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1862472181 FXUKJBFSHKBQOD-SFHVURJKSA-N 504.293 2.777 30 10 KFEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867649010 KTODDIRCHSPBEY-DNQXCXABSA-N 542.523 2.537 30 10 KFEE CCc1ccc(Cn2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)cc1 1870108827 ACLDELMBDGWHFP-NRFANRHFSA-N 502.575 2.807 30 10 KFEE CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297591700 WNUPJIVMLXVYCG-QTEAWJPNSA-N 543.576 2.997 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2329260386 YVNIJPDSRWDQGT-UHFFFAOYSA-N 506.382 2.814 30 10 KFEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@H]1c1cc([N+](=O)[O-])ccc1F 72461272 PNWUEGDUPILNCW-KXBFYZLASA-N 506.450 2.814 30 10 KFEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075589 CGSUPZHWWIPBOJ-LJAQVGFWSA-N 567.664 2.997 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C 103112392 ZGSTXVHECDQKOQ-FOSWXRMZSA-N 525.602 2.961 30 10 KFEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 252619847 LSWZUIMQASIYFG-UHFFFAOYSA-N 595.573 2.998 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1 253569509 MJZBYLPTCJDSEL-YZSQISJMSA-N 589.748 2.742 30 10 KFEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1O)C3(C)C 257497017 NTRHFSRAAXRZLC-OVTWVWTRSA-N 578.655 2.964 30 10 KFEE Cc1c(N=Cc2ccc(N(CCN3CCOCC3)CCN3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C 263631161 IYMAJBMGKPABIV-UHFFFAOYSA-N 532.689 2.706 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2OCOCCOC)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O 1070009444 KYAPHMSJPGQOSY-KAPPRHTNSA-N 925.164 2.854 30 10 KFEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)ccc1O 1084315455 RLWVHCNYIUMTJF-UHFFFAOYSA-N 545.647 2.870 30 10 KFEE CC(=O)Nc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862809895 MIOGSHLGOQKDHJ-UHFFFAOYSA-N 501.524 2.561 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CCOC)nnc2SCCCO)cc1OC 1874473734 UPVPDDDPIDMDKC-KOEQRZSOSA-N 507.657 2.860 30 10 KFEE Cc1c(CN2CCNCC2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1B1OC(C)(C)C(C)(C)O1 1887551510 MOUGWSTVXPNNAL-UHFFFAOYSA-N 500.493 2.757 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(F)(F)C1 2282852410 OOWDTTYNASFODY-CQSZACIVSA-N 508.418 2.970 30 10 KFEE CN(CC[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C 2282863611 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2.852 30 10 KFEE N#Cc1ccc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863238971 SCIQWHGUGWJZSC-UHFFFAOYSA-N 517.523 2.549 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224609 HWRDUMILKDOLJU-QHCPKHFHSA-N 500.603 2.863 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 1868741011 XPCWOLLQLANNTB-DEOSSOPVSA-N 515.607 2.876 30 10 KFEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868783476 RRURAZSRZBNSAS-PKTZIBPZSA-N 526.659 2.869 30 10 KFEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2cc(C)ccc2C)cc(OC)c1O 1874431547 VCFULWNBQSDJSI-KBKYJPHKSA-N 512.592 2.867 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c1C 2296114046 JMUAMRXDRRZERS-HSZRJFAPSA-N 511.575 2.571 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1CC(F)(F)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2296501368 VUEORGQJAUJPHZ-AWEZNQCLSA-N 508.418 2.970 30 10 KFEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33460104 YAIVWATUZYIQQJ-WQRHYEAKSA-N 503.650 2.701 30 10 KFEE COc1ccc(C=NNc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)cc1OC 1084205651 WFPKYZWRATYSPX-UHFFFAOYSA-N 500.581 2.736 30 10 KFEE COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)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 1565535634 HDTGZBPEDNNDJK-OZGFDZDBSA-N 682.723 2.835 30 10 KFEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 1858997043 IISIEYOVBQGMBA-UHFFFAOYSA-N 538.498 2.858 30 10 KFEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)c4c(OC)c(OC)c(OC)cc4[nH]3)sc2c1 1866545916 AMOYVFRIQULBEE-UHFFFAOYSA-N 530.584 2.880 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1 1866807958 FFTWNJOGVOOYCJ-MHZLTWQESA-N 576.631 2.972 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H](C)O)c(CN(CCC)CCC)cc2=O)nc1C 1870323169 KGUWJQNVDXBDSB-KRWDZBQOSA-N 520.652 2.976 30 10 KFEE CCCCN(C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCOCCO 1870324322 GAQJJPNBXHQGIL-UHFFFAOYSA-N 502.637 2.528 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870705230 AUWKGSQHBVRSRC-UHFFFAOYSA-N 511.575 2.567 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)[C@@H]1c1ccc(C#N)cc1 1892011846 PXQGXZQXVSDUHO-IZZNHLLZSA-N 566.638 2.550 30 10 KFEE N#C[C@@]1(c2cc(I)cc(I)c2I)C[C@@H]1N 1952999322 BURDERAPCFTGGJ-WCBMZHEXSA-N 535.892 2.993 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1COC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282313908 RFZDEEGHXJSSHA-TZMCWYRMSA-N 522.882 2.519 30 10 KFEE COc1cc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296124735 RFRYPZZRTNDTQG-SANMLTNESA-N 562.623 2.960 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@H]1CCCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215683229 PNBHXJYCAZFLRZ-PMACEKPBSA-N 517.480 2.752 30 10 KFEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C 248339215 SISANBSHFFAJKB-ZOMKJCOLSA-N 518.603 2.567 30 10 KFEE biogenic COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 253573075 QYYPJIYPJPJWSO-MZJWZYIUSA-N 550.649 2.746 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@@]1(C)O 255966130 BZXVFUGKJGEBBE-VOCDZHPWSA-N 777.006 2.873 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1N 1083904775 WWAWHRQRWBXFGS-UHFFFAOYSA-N 568.614 2.778 30 10 KFEE C=CCNC1=C2C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 1085233514 AYUNIORJHRXIBJ-RNCDTLIRSA-N 585.698 2.952 30 10 KFEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1614467806 AIIRGQACJUSJNF-QGGDCEBXSA-N 504.624 2.592 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865228105 WYYPWWUWFFQPSB-MHZLTWQESA-N 543.668 2.944 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869042848 VTQVXPRVXBULND-ZWKOTPCHSA-N 507.458 2.923 30 10 KFEE C=CCn1c(N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2sc3c(c2c1=O)CCCC3 1871342440 IHDCAVXWDYACBY-UHFFFAOYSA-N 515.617 2.942 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CCCO2)cc1OC 1874445550 ZNBZOJFKPPWYEC-YMSFFTPVSA-N 518.640 2.625 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@@H](COc3cc(C(N)=O)ccn3)C2)[C@@H]1c1ccc(C#N)cc1 1891353146 LOYPOLCWZCHFAL-NGXZDTIWSA-N 521.643 2.763 30 10 KFEE COc1ccc(S(=O)(=O)C2CN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)C2)cc1 1892300257 PAYNYIIATODUOX-DNQXCXABSA-N 513.641 2.645 30 10 KFEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2267715834 DFDRESZNJOVRDS-WAJSEHEASA-N 508.493 2.747 30 10 KFEE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2282639035 VGHHBKKKUXXPBR-UHFFFAOYSA-N 520.866 2.723 30 10 KFEE CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@H]1C=Cc1ccccc1 2297287263 YYESEHPWKDQTGT-NRFANRHFSA-N 529.574 2.658 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2329021237 NMGLRNNTNACJSQ-SFHVURJKSA-N 510.576 2.584 30 10 KFEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1OC 102696061 DLLYELYWQAWMDP-QQYUXEJHSA-N 545.658 2.718 30 10 KFEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]2)s1 105378506 KBYBDSCPZXHCAO-SSDVNMTOSA-N 524.654 2.979 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccco2)n1N 253576351 VSKHECAOOGZPRW-LQKURTRISA-N 534.650 2.924 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n2N)cc(OC)c1OC 1084220137 PFLXTPWQHPXHCE-UHFFFAOYSA-N 587.618 2.970 30 10 KFEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084397180 OWRDMMKNKVUKQW-UHFFFAOYSA-N 580.696 2.733 30 10 KFEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862614741 FQMGDFDSOUREQE-IQMFZBJNSA-N 524.482 2.895 30 10 KFEE CCCOC(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874453819 SQAWGPCUEQGKHQ-WATSXHCISA-N 533.651 2.777 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4sc5c(c4C#N)CCC5)n3N)CC2=O)cc1 1874558151 QQFHQHIOSHZTFA-ZDUSSCGKSA-N 509.617 2.674 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3nc4ncccc4cc3Br)CC2)CC1 1890442443 CPZIGNQVXXVWKI-UHFFFAOYSA-N 500.441 2.654 30 10 KFEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C2CC2)cc1 1890694130 MWOHHROLQVPLPK-XZWHSSHBSA-N 568.784 2.880 30 10 KFEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(N(C)C(=O)OCc2ccccc2)C1 2282873078 GEESHOBKOYAMFF-UHFFFAOYSA-N 516.425 2.636 30 10 KFEE COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c1 2325020091 HNCMEAWVUDKOLE-UHFFFAOYSA-N 510.524 2.985 30 10 KFEE COc1cc(C=NNc2nc3c(c(=O)n(Cc4ccc(C)cc4)c(=O)n3C)n2C)cc(Br)c1O 2328616149 POVCUIFFTSRNMT-UHFFFAOYSA-N 527.379 2.713 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 100952399 NMTCFHUWTNEPEJ-DEOSSOPVSA-N 540.569 2.742 30 10 KFEE COC(=O)c1ccc(NC(=S)/N=C(\NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)cc1 104079988 AZQGLBOBFCOLFQ-UHFFFAOYSA-N 541.659 2.525 30 10 KFEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O 575231481 ZPCCSZFPOXBNDL-SXLGBIJLSA-N 885.102 2.896 30 10 KFEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1 1084072144 PRVMPXZOBSIOPO-UHFFFAOYSA-N 529.648 2.783 30 10 KFEE COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cn1 1084252566 YTSDYZPTFYAAFS-UHFFFAOYSA-N 609.738 2.962 30 10 KFEE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COS(C)(=O)=O)O1 1775963343 NBYRPIGEYGUQJG-PTFFNAAQSA-N 514.612 2.627 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1862409871 VSGLGTHYCIPHAP-QHCPKHFHSA-N 512.559 2.637 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1862579254 UYWGERDIWHGVIB-FQEVSTJZSA-N 504.923 2.786 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1862593060 OXYLQGIGPWUDNG-HSZRJFAPSA-N 522.535 2.589 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862678555 OFBWCRQQEXSYJB-OAQYLSRUSA-N 510.499 2.950 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863962478 FDFKCUVIIHNRFR-HSZRJFAPSA-N 553.549 2.777 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863982211 MODDVUWYVCAQEZ-NDEPHWFRSA-N 601.647 2.985 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865226791 UURYZUHMTZGRCQ-SFHVURJKSA-N 515.492 2.996 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1c(OCc2ccccc2)ccc2ccccc12 1865722492 SRZDIMCBWUFHCZ-HSZRJFAPSA-N 524.577 2.813 30 10 KFEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866592429 DNAZDUYBWFVWAL-SANMLTNESA-N 549.628 2.613 30 10 KFEE CCCC[C@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908148 FKXAZBKOBJXKNP-FTJBHMTQSA-N 537.686 2.795 30 10 KFEE C=CCn1cc(OCC(=O)Nc2cccc(C(C)=O)c2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870647179 UUJBLLJJJNQTQV-UHFFFAOYSA-N 501.587 2.972 30 10 KFEE C=CCN=c1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871622358 MCMZEKJZYVELJD-UHFFFAOYSA-N 503.567 2.559 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)CC2)CC1 1891763061 BKNMRCGLYZLRDI-UHFFFAOYSA-N 514.626 2.749 30 10 KFEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC(COc3cccnc3C#N)C2)cc1 1892205072 NSPWDHJNPMIROJ-SFHVURJKSA-N 522.583 2.958 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)cc1OC 2325921215 VWJTUWGOIJHEPU-IBGZPJMESA-N 509.588 2.959 30 10 KFEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2329045170 UCCXQXSHRSHPPP-INIZCTEOSA-N 504.569 2.790 30 10 KFEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1cccc(OC)c1OC 102042451 IJYGANMPISOMSA-XMMPIXPASA-N 542.658 2.846 30 10 KFEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1OC 104434561 SNFMISATCDWKJG-ZVHZXABRSA-N 545.647 2.783 30 10 KFEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N 104456801 DAJOUEYJRIQZEX-CVKSISIWSA-N 574.737 2.738 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 254791914 WZHVTTKOXSYOGB-UHFFFAOYSA-N 566.686 2.866 30 10 KFEE CCOc1ccc2nc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)sc2c1 1084501316 DVJINIWPJROCFI-UHFFFAOYSA-N 500.614 2.955 30 10 KFEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccccn1 1084593500 VCRDGWGNXPYKPL-UHFFFAOYSA-N 503.599 2.602 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)n2N)c(OC)c1 1084598492 JVWZLSDKWDTCRS-UHFFFAOYSA-N 506.386 2.948 30 10 KFEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848433372 VIFTZZJMKVTVOI-WCVHNZFNSA-N 771.813 2.689 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684819 GTDPPBMZYAHICD-QHCPKHFHSA-N 527.505 2.806 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1868812070 VDZMJXOKSRDTEG-IZLXSDGUSA-N 568.715 2.677 30 10 KFEE CCCCNC(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870287069 IEQAEBCEJXKLLC-UHFFFAOYSA-N 502.637 2.637 30 10 KFEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282330651 CFEJTPFJHPTHTI-HNSKJHPRSA-N 504.455 2.969 30 10 KFEE COc1ccc(CCNc2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC 2314523518 XMYCNHNNTDDFBI-QGZVFWFLSA-N 588.733 2.626 30 10 KFEE COC(=O)[C@H]1C[C@@H](Oc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cn2)CN1C(=O)OCc1ccccc1 2371928623 WYAXYAVVHDWZAE-YLJYHZDGSA-N 500.332 2.851 30 10 KFEE CCOc1ccc(CCNC(=O)c2cccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)cc1OCC 9530067 BSWJHNFSDMGWFD-SIKLNZKXSA-N 503.646 2.946 30 10 KFEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccco4)n3)cc2)C1 1084205622 HQPMTXXVUYHILC-HNNXBMFYSA-N 503.610 2.995 30 10 KFEE COC(=O)CSc1nnc(C2CCCC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874456617 CYCLKAPQWMCLKN-PCLIKHOPSA-N 503.625 2.803 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875230298 SLAHTURLCPPSTJ-UHFFFAOYSA-N 531.642 2.839 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)s1 2237726813 ATIFSWBGBKGRGS-DEOSSOPVSA-N 536.456 2.800 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2267472122 NIWCXJLBZVMHGT-UHFFFAOYSA-N 521.470 2.663 30 10 KFEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2cccc(C)c2)ccc1OCCN1CCOCC1 2321244635 XUFIZPBQTSRBQV-UHFFFAOYSA-N 510.620 2.919 30 10 KFEE COc1cc(C=Nn2c(CC3CCCCC3)nnc2SCC(N)=O)ccc1OCCN1CCOCC1 2330252850 PWWKYUVLXDYWBY-UHFFFAOYSA-N 516.668 2.580 30 10 KFEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc1 104457737 YISCGDGXOOZGSQ-MTDXEUNCSA-N 600.727 2.910 30 10 KFEE CCN(CC)c1ccc([C@H]2N(C(=O)C[N+](=O)NOC)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 585088845 AYYDUSVXCQGLFM-DEOSSOPVSA-N 504.633 2.608 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1cccc(N2CCCC2=O)c1 1084141835 YBSGBQAYPOTZMH-UHFFFAOYSA-N 525.507 2.925 30 10 KFEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1OC 1084580599 JTVXEPSKXDQSOM-UHFFFAOYSA-N 552.617 2.918 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891854385 OJSNSPGJMGGGTO-IBGZPJMESA-N 528.598 2.598 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCC#CCN2CCc3ccccc3C2)cc1 1892017950 UKTNEVHVEQXCRO-RUZDIDTESA-N 524.643 2.586 30 10 KFEE CN(CC[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2267373133 ZCYOZKRBPNFQGD-HKBQPEDESA-N 508.493 2.701 30 10 KFEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O 20914986 WPGYVOJMVADJNL-KKMKTNMSSA-N 513.539 2.650 30 10 KFEE COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1 102963291 IYWHLXAEBPXCSC-CKIRPOAKSA-N 558.454 2.868 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254307042 DOHQNLYSYIRMOV-VWLOTQADSA-N 532.574 2.815 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nnc(SCC(=O)Nc2nnc(SCc3cccc(Br)c3)s2)n1N 1083983480 JMWQYJFCSJFLOP-UHFFFAOYSA-N 638.603 2.881 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862425419 WZUHQOUIDMIWFB-XMMPIXPASA-N 532.540 2.909 30 10 KFEE 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Cc1cc(S(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2255738990 BTYZMHHUQGEONT-UHFFFAOYSA-N 506.455 2.903 30 10 KFEE CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281964258 VSBGEGDCDVUKKB-NRFANRHFSA-N 500.810 2.895 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282510393 XWFWFSOBKWTOBU-CABCVRRESA-N 501.480 2.555 30 10 KFEE C[C@@H](NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1C(=O)OC(C)(C)C 2286858883 GEFPZEBOFWSCET-ZBFHGGJFSA-N 501.480 2.650 30 10 KFEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc(OC)c1OC 253566782 JJTCZNKUJOANER-ZVBGSRNCSA-N 532.495 2.824 30 10 KFEE C[C@@]12CC/C(=N/OCC(=O)NCC3CCC(C(=O)O)CC3)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO 1565537036 FUZPADALZLFZAV-BYFFBLDSSA-N 574.715 2.592 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 1862612413 JJYOLYHBINCZND-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE N#Cc1cccc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863239586 FGWMETTWHSHROI-UHFFFAOYSA-N 517.523 2.549 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866805630 KKYQBGIJQRCQJY-RUZDIDTESA-N 534.594 2.752 30 10 KFEE CCOCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870234595 QDBOYLSFTBLQEW-UHFFFAOYSA-N 502.637 2.637 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(Cn3nc(-c4cccnc4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891022716 VKEMFDAIRPYHMG-RRPNLBNLSA-N 528.638 2.729 30 10 KFEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3Br)CC2)CC1 1891317749 FFFRCYNUCLTNIF-UHFFFAOYSA-N 549.329 2.632 30 10 KFEE C=CCN1C(=O)C(=Cc2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c(OC)c2)SC1=S 2297303053 QMMUVGNOGNEQRR-UHFFFAOYSA-N 556.670 2.733 30 10 KFEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)ccc1OCC(C)C 100874666 YMCNDBRQBOHANQ-MHZLTWQESA-N 551.640 2.804 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(O)cc2)cc1 1862605899 FSHLXBNRTDSQAN-QHCPKHFHSA-N 522.535 2.589 30 10 KFEE COc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)c(OC)c1 1863046539 XUVVTXHJDJGSMR-UHFFFAOYSA-N 504.524 2.619 30 10 KFEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869929274 DWQVFPYCQYHUII-QHCPKHFHSA-N 550.612 2.549 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870705324 LWYYBMQAMDBHEB-UHFFFAOYSA-N 518.998 2.988 30 10 KFEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2c(N)cc(Br)cc2Br)[C@@H](C#N)C1 2162923425 WOXHFIHFAJMMBB-NSHDSACASA-N 524.235 2.927 30 10 KFEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2267187946 FWCXVQACDRTKLG-NRFANRHFSA-N 539.486 2.571 30 10 KFEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267473385 FBLJLXXRYRTFHG-JOCHJYFZSA-N 500.426 2.816 30 10 KFEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 2314457232 BBRRCGHEBIVTLJ-QGZVFWFLSA-N 532.688 2.973 30 10 KFEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2327850002 YDXHMXYJBFAVCA-SFHVURJKSA-N 524.603 2.974 30 10 KFEE COC(=O)c1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329021209 GHDNECFJVFXCCT-LJQANCHMSA-N 524.603 2.673 30 10 KFEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100993360 JKKPLVBLZGUECC-FYJGNVAPSA-N 537.667 2.656 30 10 KFEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccco1 104031255 VBVWGVILANKVSF-AERZKKPOSA-N 545.217 2.670 30 10 KFEE CC(C)n1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cn1 1083981487 CDQWLKAZOLUHHL-UHFFFAOYSA-N 531.668 2.934 30 10 KFEE CCOC(=O)c1sc(NC(=O)CCSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)c(C#N)c1C 1084637630 HTYSICALRWPKFX-UHFFFAOYSA-N 545.651 2.596 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CCC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893128 WOWDBEBZHKUGLV-HNNXBMFYSA-N 509.441 2.988 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1865225015 CWIUSOMRJNDZOF-HXUWFJFHSA-N 549.594 2.954 30 10 KFEE N#Cc1ccc(COc2cn(CCc3cnc[nH]3)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871250530 JBLZDLOSBFPMSW-UHFFFAOYSA-N 504.572 2.524 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2267376870 ATWKUDKHAFGGDP-NSHDSACASA-N 500.370 2.781 30 10 KFEE Cc1cc(S(=O)(=O)N[C@@H]2CSCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282303740 AFIMEBHHVMDRFG-HNNXBMFYSA-N 518.532 2.987 30 10 KFEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@@H]3[C@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 2297639740 CJKRIXOGACCXAJ-HFOWXJQXSA-N 530.662 2.777 30 10 KFEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101067951 CDJWEBOEVMJZJD-MUUNZHRXSA-N 546.605 2.631 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208072297 ZZJPTYXPETYEED-HXUWFJFHSA-N 517.480 2.752 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c(OC)c1 253571707 PHQABLYDCOZPRK-MZJWZYIUSA-N 550.649 2.746 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 1084046580 FUBDOKLKXFFSLM-UHFFFAOYSA-N 522.614 2.546 30 10 KFEE O=[N+]([O-])c1ccc(N2CCCC2)c(C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 1084078492 YSXLXPCKWYFVQB-UHFFFAOYSA-N 529.619 2.803 30 10 KFEE CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=N[C@H]2[C@@H]1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C 1857523194 JSLGGIYGTGGKIL-NIJXNBFTSA-N 574.686 2.711 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 1862574470 JZHSZFNFCFRYID-HSZRJFAPSA-N 511.531 2.913 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)cc2)cc1 1862746316 CWJDABXPFLKZQP-NRFANRHFSA-N 509.496 2.726 30 10 KFEE CC(C)C[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc([N+](=O)[O-])cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107434 JANOQKLZENEIKT-NRFANRHFSA-N 545.512 2.622 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874332739 VZKMYPXBTJONKN-PYGAFPFSSA-N 502.641 2.862 30 10 KFEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 2294347137 IJFREWFQSUQAAU-AREMUKBSSA-N 548.731 2.711 30 10 KFEE COc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 2325925069 GVMRZRMYECGHRI-IBGZPJMESA-N 511.604 2.787 30 10 KFEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327853203 PBLFQUPWANJJEP-KRWDZBQOSA-N 526.619 2.990 30 10 KFEE NC(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1cc(Br)cc(Br)c1O 2330940201 FGIUVYFIGFFUGH-LLVKDONJSA-N 505.192 2.820 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)cc1 21082643 VHZYZLIUEJAMBC-XMWJKPIOSA-N 502.626 2.843 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 39851538 MYJCUFISWQOKKD-QGMBQPNBSA-N 512.569 2.582 30 10 KFEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068009 FMUPJTIMMNKIQM-GDJIYFAZSA-N 553.637 2.605 30 10 KFEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 102552925 KBEBQWKYUJQNGD-UGUGFTGJSA-N 530.599 2.644 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208072341 ZZJPTYXPETYEED-FQEVSTJZSA-N 517.480 2.752 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4Cl)s3)n2N)cn1 253570117 NEUJBSPPBOTCDQ-LIMNOBDPSA-N 580.125 2.809 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]2)cn1 253573990 SAWJMRQUZBFKNB-KBKYJPHKSA-N 530.570 2.600 30 10 KFEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(OC)cc2OC)cc1 1858987508 AOTMCRQPLFEGQG-UHFFFAOYSA-N 501.605 2.678 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1O 1862612195 CWXOXLROYAKEOL-QFIPXVFZSA-N 507.499 2.725 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862626392 ABDUSTSKDGYTKB-HSZRJFAPSA-N 522.535 2.850 30 10 KFEE CC(=O)Nc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862812135 YQDVYDZYTSAQDB-UHFFFAOYSA-N 501.524 2.561 30 10 KFEE CSCC[C@@H](NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)Nc1cccc(C#N)c1 1866808273 OINAPGUZXMFPIE-OAQYLSRUSA-N 502.618 2.557 30 10 KFEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866866505 INDHDUKLHZVWMN-UXHICEINSA-N 535.717 2.549 30 10 KFEE CCOC(=O)c1sc(C2=C(N)N(c3cc(OCC)c(N4CCOCC4)cc3OCC)CC2=O)nc1C 1873920704 VRHCXJSOHHHCTC-UHFFFAOYSA-N 516.620 2.979 30 10 KFEE Cn1ncc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267005855 JCCMLUOUVSLALW-OAQYLSRUSA-N 539.486 2.571 30 10 KFEE C[C@@H]1C[C@@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282501496 XUOOVTFIMDFHBP-HUUCEWRRSA-N 501.480 2.507 30 10 KFEE COC(=O)C[C@@H](c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O)c1coc2ccc(OC)cc2c1=O 2297591991 QGASXIAVYTZGEM-QGZVFWFLSA-N 507.495 2.951 30 10 KFEE C[C@]1(C(=O)O)C[C@H](O)[C@@H](CC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1 504695075 VQOCGEDVOQRNED-LBNWUDHNSA-N 512.511 2.968 30 10 KFEE biogenic C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 1083906526 USQHJGFSIDZXHJ-UHFFFAOYSA-N 508.349 2.969 30 10 KFEE CCOc1ccc(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1084485333 KJSDGFJSUWRLOZ-UHFFFAOYSA-N 515.596 2.983 30 10 KFEE COC(=O)[C@H](Cc1ccc(O)cc1)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 1565536806 LSBAJWCLHNATOA-KHSMKQJPSA-N 639.742 2.719 30 10 KFEE COc1ccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c(OC)c1 1871421401 CMTXZVKCIMAENW-KSEXSDGBSA-N 510.524 2.985 30 10 KFEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874293855 YZPHPYPFHVCCPE-FOKLQQMPSA-N 515.504 2.692 30 10 KFEE N#Cc1ncccc1OCC1CN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1 1891993213 LCDPMJXHZYUSPK-FQEVSTJZSA-N 519.421 2.796 30 10 KFEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)C1 1892214063 WKIGNRDRDLOWNP-KDOFPFPSSA-N 510.403 2.878 30 10 KFEE CO[C@@H]1[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@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 2059892009 ZPCCSZFPOXBNDL-WRYWVZJCSA-N 885.102 2.896 30 10 KFEE Cn1cc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)n1 2267519365 IVLOBEZNYJJVTM-UHFFFAOYSA-N 551.494 2.647 30 10 KFEE COC(=O)[C@@H](CCNC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl)NC(=O)OC(C)(C)C 2281944166 QVGXJANLPLDWAO-CYBMUJFWSA-N 502.826 2.887 30 10 KFEE CCCC1(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282833823 KVVAGJDOVFHKSN-UHFFFAOYSA-N 501.480 2.651 30 10 KFEE CC1(NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)CC1 2282835997 DEXJKSLIKBPEMG-UHFFFAOYSA-N 501.480 2.651 30 10 KFEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327852204 LMCHPKBFODHWOG-QGZVFWFLSA-N 526.619 2.990 30 10 KFEE N#CCSc1nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c(=O)n1Cc1ccc2c(c1)OCO2 2970705 WKMSTCCCJMRFEA-UHFFFAOYSA-N 520.567 2.768 30 10 KFEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@]12C(=O)N(C)c1ccccc12 101068519 JUDGRWYLDNCCRT-LJAQVGFWSA-N 567.664 2.997 30 10 KFEE CCCCCCCCCCCC(=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 169622500 IQNFBGHLIVBNOU-QSGBVPJFSA-N 991.885 2.545 30 10 KFEE endogenous,in-man C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254592074 IHLSWYMQFALXIS-IAGOWNOFSA-N 548.712 2.944 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(OC)ccc3n2CC(=O)OC)cc1 254598636 YOUUPFBMTOLVER-UHFFFAOYSA-N 515.613 2.988 30 10 KFEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCC2 1084214035 OZNWZHIWQNZLPF-UHFFFAOYSA-N 575.673 2.921 30 10 KFEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866872840 NQTUYKYVRPULJB-LAUBAEHRSA-N 553.670 2.759 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC2(CC1)OCCO2 1870324607 ROHMVIMHLFXFDD-UHFFFAOYSA-N 510.616 2.813 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874338486 RVEITHFBWJHPMC-FLKNIFQJSA-N 518.640 2.529 30 10 KFEE COc1ccccc1[C@@H]1C(=C(O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN1CCOCC1 2296933454 NKRJSKAXEXKITA-RUZDIDTESA-N 502.571 2.943 30 10 KFEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=NOCC(=O)NCCc5ccc(O)cc5)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO 2297639918 RJEHFICEWKFKNX-FYIGSFOZSA-N 554.684 2.650 30 10 KFEE N#CCNC(=O)c1cc(I)cc(I)c1I 212701246 WDOALWIKYSEDTD-UHFFFAOYSA-N 537.864 2.754 30 10 KFEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1C 253573170 RCPRQEPCNHGHFP-ZVHZXABRSA-N 543.679 2.765 30 10 KFEE CCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)s1 1084224435 NDJBGQMDBRQGCO-UHFFFAOYSA-N 509.691 2.917 30 10 KFEE COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862627244 LACNTGGHAYAYHZ-HSZRJFAPSA-N 522.535 2.850 30 10 KFEE COc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)c(OC)c1 1863416430 WLNHPWHVDUKTMS-UHFFFAOYSA-N 518.551 2.615 30 10 KFEE CC[C@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866868621 VYWKBFMVLVEGCZ-OFVILXPXSA-N 545.687 2.773 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCC[C@@H](CO)C2)cc1 1868794785 GIOOAPCSEYNQJP-ZSQFBXSQSA-N 552.697 2.908 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(OC)c1O 1874200695 IFNYEZUOLSDCPX-KWJLSGNOSA-N 511.560 2.669 30 10 KFEE NC(=O)CSc1nnc(COc2ccccc2Cl)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874267229 NBEHXPZFTSEASF-NUGSKGIGSA-N 504.912 2.650 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2267468704 XSTHBCUGKBAIGO-ZDUSSCGKSA-N 500.370 2.781 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267712202 COHRRNJIVZWPQC-FYKVGYICSA-N 506.477 2.501 30 10 KFEE N#C[C@@H]1CC(F)(F)CN1C(=O)c1cc(I)cc(I)c1O 2286067273 HBNXAXGTZACNFY-ZETCQYMHSA-N 504.012 2.975 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2325917103 BISHSTPFWARIES-IBGZPJMESA-N 537.602 2.909 30 10 KFEE CCOc1cc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCCOC)s3)n[nH]2)ccc1O 21083829 BRDBDPOTGXFRSC-DJKKODMXSA-N 510.627 2.676 30 10 KFEE COCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 97474847 QRAZSIALXUWFCB-PXLXIMEGSA-N 523.684 2.735 30 10 KFEE C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C 150483045 NFWOGWGZMVSGJL-NROALHLZSA-N 712.933 2.929 30 10 KFEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(CCO)c3C)[nH]2)sc2c1CCC2 253571582 PDXWXSMOZOGYSY-FOKLQQMPSA-N 532.652 2.514 30 10 KFEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c(OC)c1 1083893671 GITCEKTVTDJSER-UHFFFAOYSA-N 502.469 2.815 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3O)n2)cc1 1084364604 LYYWMZZYXYJMBD-CQSZACIVSA-N 503.610 2.764 30 10 KFEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1614466875 ZNPMAJFFZNNVII-SZRLDXBXSA-N 500.592 2.730 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867491903 VNUUPJACLVYLAP-SOLYNIJKSA-N 596.596 2.712 30 10 KFEE CSCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867692611 GRFCIYCWXWBCJH-DHIUTWEWSA-N 565.117 2.902 30 10 KFEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1868145945 LZONUBGRIYJMEF-NRFANRHFSA-N 553.670 2.679 30 10 KFEE CCCCn1c(C(=O)N2CCC(OCC#CCN3CCN(CC)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891583534 SLIIUGBXDXIEEV-UHFFFAOYSA-N 532.689 2.711 30 10 KFEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)ccc2F)OC1(C)C 2267473487 GTYANRIFLUAERY-LEWJYISDSA-N 504.389 2.861 30 10 KFEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066732 XUYMIPRGZKJLLB-BVZFJXPGSA-N 515.441 2.875 30 10 KFEE CCN1C(=O)[C@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 2296295062 DLLJWVPXJSEYJF-MUUNZHRXSA-N 501.539 2.707 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1862529599 OYPRPEOLTSDHRM-GOSISDBHSA-N 504.293 2.777 30 10 KFEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866866504 INDHDUKLHZVWMN-PMACEKPBSA-N 535.717 2.549 30 10 KFEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(N3CCN(c4cccc(Cl)c4)CC3)ncnc21 1873561412 XWOPMZXLQIMJGC-UHFFFAOYSA-N 508.026 2.902 30 10 KFEE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186626111 AXGKTOZDWYMWMF-MRXNPFEDSA-N 533.481 2.889 30 10 KFEE Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)c(B2OC(C)(C)C(C)(C)O2)n1 2281964685 AZQILYZAHCUTBH-UHFFFAOYSA-N 563.505 2.649 30 10 KFEE CN(C[C@@H]1CCCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282843370 MHNFMGXTEPQRDF-HNNXBMFYSA-N 501.480 2.603 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1C(F)F 2282881612 AAAAEJHLSVBENF-GXTWGEPZSA-N 508.418 2.826 30 10 KFEE COC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328578448 LNCYIYFURLLGMP-UHFFFAOYSA-N 513.532 2.899 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075850 IXVYBDGGRURCGU-MGBGTMOVSA-N 634.755 2.849 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215684726 BKSZATLJJJVMJT-UXHICEINSA-N 517.480 2.752 30 10 KFEE CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1084167698 JPMYNXKDWSRTGH-UHFFFAOYSA-N 510.543 2.761 30 10 KFEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)NCc3ccco3)n2N)c(C)nn1-c1ccccc1 1084210014 CGLJRUWLRDUITA-UHFFFAOYSA-N 522.639 2.780 30 10 KFEE COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1-n1nnnc1-n1cccn1 1615247180 TVMGTVZOZLDCEQ-CDEDSWTLSA-N 583.561 2.851 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc(O)c2)cc1 1862747225 NULKCJQLOHVEHK-OAQYLSRUSA-N 509.496 2.726 30 10 KFEE CSCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866866507 INDHDUKLHZVWMN-WOJBJXKFSA-N 535.717 2.549 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874337259 HQEAWIOIPILDBK-NPSPNJCMSA-N 502.641 2.910 30 10 KFEE CC1(C)OB(c2nc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2241157735 DHFHXFIMIYRGTQ-QHCPKHFHSA-N 537.806 2.800 30 10 KFEE CC(C)(C)OC(=O)N1CCSC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282875855 VLJIWXNMILEGFG-MRXNPFEDSA-N 518.532 2.819 30 10 KFEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100874624 KZBHUEVDAZFQBI-SANMLTNESA-N 537.613 2.558 30 10 KFEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 204868468 JVWMKMSTQJEIQY-MOPGFXCFSA-N 529.491 2.896 30 10 KFEE N#Cc1cccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@@H]32)c1 257192085 QHPVOKVSOSCJQV-CYXNTTPDSA-N 528.657 2.829 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@@H](C)C(=O)C=C[C@@]1(C)O 306147190 UZQBOFAUUTZOQE-HIZNANMISA-N 525.683 2.513 30 10 KFEE biogenic CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862713303 MCPIFHDTZKUJCS-VWLOTQADSA-N 526.586 2.912 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862743325 OIEZDUMLKBGSNM-QFIPXVFZSA-N 527.530 2.618 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)=C(N)Oc2c1c(C)nn2CCC 1864318766 DMRZRZKUQMAULL-HSZRJFAPSA-N 537.642 2.825 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226392 PBOSLTLDQWKVOS-HSZRJFAPSA-N 502.571 2.906 30 10 KFEE C[C@H](C(=O)NCC#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891630 TWMSTUYPPFJQLR-SCSAIBSYSA-N 760.833 2.729 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866877965 PYZFRGRVTFIXAB-DNQXCXABSA-N 567.693 2.744 30 10 KFEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(N(C)C)cc2)[nH]1 1871696008 HPLXDJYRHYOGIA-UHFFFAOYSA-N 508.652 2.584 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)ccc1O 1874436040 IXBSYOKOSAUXDY-OPEKNORGSA-N 517.409 2.673 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2267470483 LMMQJZNWHAPCKL-OAQYLSRUSA-N 500.426 2.984 30 10 KFEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NCCCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O 2297475815 WTQHODYWVQKVNY-OFNBNFGISA-N 605.769 2.688 30 10 KFEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459001 DFBTWLXWWXANIB-KBPBESRZSA-N 504.634 2.728 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1O 2327808771 SJIWTKDXYSCDDB-KRWDZBQOSA-N 502.641 2.949 30 10 KFEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3ccc(Br)cc3)n2N)c1 21316099 WHCVJJGJPDFVQF-LSHDLFTRSA-N 506.386 2.948 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)n2N)cc1 21320474 QOKHBLINYJSKPU-LSHDLFTRSA-N 506.386 2.948 30 10 KFEE COc1ccc([C@@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102539599 XRGABPIROGJINW-SADKCHQCSA-N 501.605 2.921 30 10 KFEE NC(N)=NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc(F)c2)cc1 257540340 DBBDGXISDORKIC-FQEVSTJZSA-N 512.494 2.710 30 10 KFEE COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)cc(OC)c1OC 526696787 OBTSYIMMBYUGJS-UHFFFAOYSA-N 510.572 2.805 30 10 KFEE COC[C@@H]1OC(=O)/C(=C/N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C 604377339 WGWZWGOVZXLJKU-YIHSKBSKSA-N 692.762 2.887 30 10 KFEE biogenic COc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1N 1083989100 CNKWMDVGLTXHGA-UHFFFAOYSA-N 520.623 2.737 30 10 KFEE COc1ccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1OC 1084131839 HQTHNXIPIMFRFM-UHFFFAOYSA-N 535.634 2.990 30 10 KFEE COc1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1 1084574349 SDTABYIECAZDQQ-UHFFFAOYSA-N 518.610 2.825 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4nnn(CCO)n4)cc3)C[C@@H]1C)C2=O 1565538939 KWCTXCGNSSJFNQ-ZJWNCGCPSA-N 525.949 2.922 30 10 KFEE 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]3c1ccc3c(c1)OCCO3)C2=O 1615243828 ROFWQNMKABGVIJ-AEHIASMSSA-N 622.030 2.960 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863963743 JRYXATZVBCLGSC-QFIPXVFZSA-N 569.548 2.744 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@H](NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)c2ccccc2)cc1 1867499578 PIICWMSQLSGQSD-GAZXMLTASA-N 524.533 2.916 30 10 KFEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 1869929576 JDYAKXHBJRXPEK-DEOSSOPVSA-N 506.603 2.820 30 10 KFEE N#Cc1c(NC(=O)COc2cn(Cc3cccnc3)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324036 RKGXTYIPZRPVQO-UHFFFAOYSA-N 519.627 2.688 30 10 KFEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN1CCCCC1 1870324906 FPERGVVLYYQZAM-UHFFFAOYSA-N 517.604 2.981 30 10 KFEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874341427 JWTLTDBEPAMLOL-YTIGJDNKSA-N 519.624 2.956 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325917520 BAIROUQWVHIUEF-OAQYLSRUSA-N 520.615 2.993 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cccc(Br)c1 2330794549 MLFKKBDXOBDASP-UHFFFAOYSA-N 501.410 2.967 30 10 KFEE Cn1c(O)nc(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2C[C@H](O)COc1ccc(Cl)cc1Cl 253531347 WOKNFBHZMMIPPV-HNNXBMFYSA-N 548.343 2.937 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254385939 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COc1ccc([C@H]2[C@@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891594215 OFWHFUMOBPWSBH-ZEQRLZLVSA-N 507.616 2.822 30 10 KFEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)CC1 1892095735 PZLNAQQYQHNKLN-UHFFFAOYSA-N 503.650 2.812 30 10 KFEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2267526667 WCVIPWBXDLSSBY-UHFFFAOYSA-N 551.494 2.694 30 10 KFEE CC1(C)OB(c2n[nH]cc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2281926207 LBOCKDYOTTWFQS-PELQFQBLSA-N 502.327 2.531 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2329018066 YKBLWBVGWHEYRO-OAHLLOKOSA-N 514.593 2.980 30 10 KFEE CC1(C)O[C@@H]2[C@H](COCc3ccc(C#N)cc3)O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@@H]2O1 606567328 XSPCSNCZRVWYLT-GKDNMFGBSA-N 501.341 2.677 30 10 KFEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O 936070066 DGGZCXUXASNDAC-KEBLZCDLSA-N 844.270 2.804 30 10 KFEE in-vitro CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccc(N)cc1 1084176602 HHRXLPBFWGUUDU-UHFFFAOYSA-N 517.626 2.789 30 10 KFEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084461316 QVGKOLMGLODSNN-UHFFFAOYSA-N 562.726 2.805 30 10 KFEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3ccc4ccccc4c3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581235 YBJPFNFXOVTGIV-NATQATJLSA-N 661.664 2.642 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1F 1862638714 IILXTJPPOBCPBQ-JOCHJYFZSA-N 512.515 2.966 30 10 KFEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)c1 1866646171 CNKFQCXVJPTJDZ-JWQCQUIFSA-N 569.636 2.638 30 10 KFEE COCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870301668 SQTDMYZVFGMPGC-FQEVSTJZSA-N 500.621 2.653 30 10 KFEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870535264 MXESWJZOMGQDCC-UHFFFAOYSA-N 516.086 2.847 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)CC1 1890897688 VBDBHYDNYIRHBT-QFIPXVFZSA-N 571.209 2.839 30 10 KFEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(F)c(Br)cc3F)CC2)CC1 1891681470 QPNGWPHUKITWCU-UHFFFAOYSA-N 520.440 2.538 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Oc4ccccc4OC)cc3)CC2)CC1 1892015051 LBAMSDGTWIIHPW-RUZDIDTESA-N 598.766 2.803 30 10 KFEE CN1C(=CC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)C(C)(C)c2ccccc21 2042439833 FVMJCDGXOPCHKK-UHFFFAOYSA-N 502.564 2.884 30 10 KFEE Cc1nc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2267475252 HWOSXONBLZYPCH-MSOLQXFVSA-N 501.414 2.564 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@H]3CN(Cc4ccccc4)CCO3)cc2Cl)OC1(C)C 2282830511 VMMKPCFQMVAIHA-KRWDZBQOSA-N 512.890 2.880 30 10 KFEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccncc4)n3)cc2)CC1 20837661 OQAYVXRGJXZDCP-ZVHZXABRSA-N 514.637 2.797 30 10 KFEE COc1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72461191 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CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282843875 UFHQYVHGVIEIEJ-YTTGMZPUSA-N 520.504 2.594 30 10 KFEE COc1ccc(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2282881667 ANMLZSSWTKMEIT-NHCUHLMSSA-N 516.425 2.730 30 10 KFEE CCn1cc(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 2287639190 JOJIOIFONIRUGG-UHFFFAOYSA-N 563.505 2.788 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc(OC)ccc1OC 2325881648 WXJFRHUEQJFGCO-QGZVFWFLSA-N 525.587 2.972 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)C=Cc2cccc([N+](=O)[O-])c2)cc1 2332188759 VBKAFXTZDLBODT-UHFFFAOYSA-N 502.535 2.771 30 10 KFEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccccc3N3CCOCC3)C2=O)CC1 526695958 IHVSEHWZXKUNHT-UHFFFAOYSA-N 532.670 2.921 30 10 KFEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763039 XJIGVLAACNOHDD-NRFANRHFSA-N 521.442 2.818 30 10 KFEE N#Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c2ccccc2)cc1 1866656223 SRZAXNDHEPVUGU-ZEQRLZLVSA-N 537.619 2.629 30 10 KFEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OC)c([N+](=O)[O-])c2)cc1=O 1870811702 GYEKXRUWYUQYGK-UHFFFAOYSA-N 500.533 2.638 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874200920 NNUFCCFKNYFTIC-YEEYNWEUSA-N 511.560 2.669 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890648604 GWZTUCZSENCTCD-UIOOFZCWSA-N 519.675 2.691 30 10 KFEE COC(=O)[C@H]1C[C@H](Oc2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CN1C(=O)OCc1ccccc1 2280700646 KDCCGCWCMQHKCY-PKOBYXMFSA-N 500.332 2.851 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282493694 VGMZRLQHARBNBH-MZXKRHHESA-N 533.481 2.709 30 10 KFEE CON(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830671 YJVCGPPLBKPUJR-UHFFFAOYSA-N 502.826 2.811 30 10 KFEE COc1ccc(NC(=O)CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297591001 NJOLNJOQWCPPMF-MHZLTWQESA-N 506.511 2.806 30 10 KFEE COC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327470758 KLTKRALACVPZJE-UHFFFAOYSA-N 521.458 2.962 30 10 KFEE COc1cccc(N2CCN(C(=O)c3ccc(Cl)c(/N=C4\N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)CC2)c1 2959372 KNKGXRPCWHKEMY-NHCUHLMSSA-N 521.064 2.801 30 10 KFEE C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCCOc2ccccc2)cc1Br 14669271 XBSSTHMTKYMNFW-FQEVSTJZSA-N 517.376 2.967 30 10 KFEE CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)OCCOCC)cc1 100175180 TZHUTZRXMREVND-OAQYLSRUSA-N 507.653 2.821 30 10 KFEE C=CCN1C(=O)/C(=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2cc(Br)ccc21 100847229 YRFGYMWTUMFTSZ-JLMFCZBYSA-N 523.368 2.877 30 10 KFEE COc1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)c(OC)c1OC 101429826 DXLYVMAGXSCLRQ-UZLBHIALSA-N 533.541 2.793 30 10 KFEE CN(CCC/N=C(\N)NC(=O)NC12CC3CC(CC(C3)C1)C2)CCC/N=C(\N)NC(=O)NC12CC3CC(CC(C3)C1)C2 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2.890 30 10 KFEE COC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)cc1 526695722 YGYUAOPXVNVCDJ-KRWDZBQOSA-N 506.584 2.938 30 10 KFEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccccc2Br)n[nH]1 1084020875 GTNVGNJHSCBZRZ-UHFFFAOYSA-N 507.418 2.940 30 10 KFEE CCOc1ccc2nc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)sc2c1 1084151364 RRQQAHRXJQHNTC-UHFFFAOYSA-N 515.625 2.796 30 10 KFEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)sc2c1CCC2 1084240408 QFWVBNMJEFTNNW-UHFFFAOYSA-N 543.631 2.682 30 10 KFEE COc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1[N+](=O)[O-] 1859002763 OATQXJLKYRSAPW-UHFFFAOYSA-N 523.527 2.958 30 10 KFEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 1869929303 FUMATRJZUWKOGH-JOCHJYFZSA-N 510.566 2.963 30 10 KFEE COc1cc(/C=N/n2c(SC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1OCCN1CCOCC1 1874271742 KNZQOFBEWDSGNV-DZTFFZQKSA-N 516.668 2.716 30 10 KFEE COc1ccccc1[C@H]1[C@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)OCC(=O)N1C1CCCCC1 1890725217 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KFEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460808 YMDPYNZCMQJDML-LJQANCHMSA-N 606.792 2.996 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2329018115 JUDPVHRZZKFWFS-CQSZACIVSA-N 530.592 2.686 30 10 KFEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc1OCC 2330748533 ZKRRAJGPCYKWLX-UHFFFAOYSA-N 500.581 2.595 30 10 KFEE O=C(CSc1n[nH]c(N/N=C/c2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20832106 MTFXZFBMZQSULG-BUVRLJJBSA-N 514.637 2.941 30 10 KFEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 33812632 RBLGFYXIHFCEPD-HMMYKYKNSA-N 503.694 2.818 30 10 KFEE CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl 114612465 KNDVJPKNBVIKML-UHFFFAOYSA-N 544.885 2.766 30 10 KFEE in-vitro C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1cccc(C(F)(F)F)c1 247966522 BXZLUPPDVUAGCK-QPXQOZNCSA-N 501.417 2.558 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1Br 1862613293 XQCOPGYHTOEKIL-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE N#Cc1nnn(-c2ccc(OC(F)(F)F)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155392 KOBWZZWCAZDNTH-UHFFFAOYSA-N 515.364 2.571 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)c(=O)cc1CN1CCC(O)CC1 1870325345 VEURODAVTFHCFO-UHFFFAOYSA-N 518.636 2.586 30 10 KFEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O 1870562716 SIUMJAZJLKYFFF-UHFFFAOYSA-N 501.008 2.531 30 10 KFEE CCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1873710437 DXRCCRLMBGQFAV-UHFFFAOYSA-N 505.512 2.580 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1 1891074615 WVZYEHIJWITPKW-SANMLTNESA-N 584.705 2.896 30 10 KFEE CC1(C)OB(c2ccc(CS(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267470417 KHSYYNJPWBUWEL-JOCHJYFZSA-N 500.426 2.816 30 10 KFEE CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282489536 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CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068411 SCIDGMLNQPGMQI-AFJIDDCJSA-N 565.648 2.749 30 10 KFEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N2CCCCC2)CC1 1084462022 MLMPFXOSJCUQQD-UHFFFAOYSA-N 559.605 2.825 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1865204072 LBWGNIPEGQDHAK-DEOSSOPVSA-N 537.661 2.597 30 10 KFEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC2(CC1)OCCO2 1868783050 OQURMJSRHWSAJS-UXHICEINSA-N 506.694 2.628 30 10 KFEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2C[C@H](C)C[C@@H](C)C2)nn1[C@H]1CCS(=O)(=O)C1 1870023561 PFRVZTNNDCNGIU-QRVBRYPASA-N 503.625 2.702 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2O)cc1OC 1874237644 DBLLVAGSKWUKFB-AUEPDCJTSA-N 506.382 2.814 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1 1892404054 VTEASXSKSILIPY-QHCPKHFHSA-N 511.604 2.629 30 10 KFEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287638640 FLNYIGXRWAYQOI-UHFFFAOYSA-N 563.505 2.614 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C 2296932718 JMWKKSYSLRVEQU-HSZRJFAPSA-N 511.575 2.571 30 10 KFEE COC(=O)c1[nH]c2ccc(F)cc2c1C=Nn1c(SCC(=O)NC2CCCCC2)nnc(C)c1=O 2321647843 KVEVALAZAXLZRG-UHFFFAOYSA-N 500.556 2.777 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2325881692 PSMWBYVAGGXQDC-INIZCTEOSA-N 510.532 2.863 30 10 KFEE CC(C)(C)OC(=O)N1CC(O)([C@H](F)C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369890896 XCCIYFCILSRRKE-OAHLLOKOSA-N 504.817 2.637 30 10 KFEE C=CCN1C(=O)COc2ccc(-c3csc(NS(=O)(=O)CCN4C(=O)c5ccccc5C4=O)n3)cc21 11857440 QOVJLDKVVUMVPE-UHFFFAOYSA-N 524.580 2.759 30 10 KFEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068512 MTPQPOYGXKGWFE-JRPXNJEYSA-N 577.659 2.915 30 10 KFEE N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCN3CCOCC3)[C@H]2C1 245343304 LBLAQDVZEZSNJO-WIOPSUGQSA-N 513.564 2.893 30 10 KFEE CC(=O)O[C@@H]1C[C@H](C)O[C@@H]2O[C@H]3C[C@@H]4CC[C@H]5[C@H](CC[C@@]6(C)[C@H](C7=CC(=O)OC7)CC[C@@]56O)[C@]4(C=O)C[C@@H]3O[C@]12O 1076500166 OXKMZIABKYHLAR-BWNASADDSA-N 574.667 2.572 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)NC(C)(C)C)n[nH]1 1084285253 RSGHEUCOCYLUCF-UHFFFAOYSA-N 511.656 2.978 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2nccs2)n[nH]1 1084430736 QPAOEJDTNKMCSU-UHFFFAOYSA-N 524.636 2.769 30 10 KFEE 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)NCc1ccccn1 1565537132 UPZGIFPOHKVUEQ-BHICWFEBSA-N 552.668 2.824 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862563555 GLLLBTKJIAQATD-QHCPKHFHSA-N 523.567 2.799 30 10 KFEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869929890 OYSSFDBPLDRUQJ-HSZRJFAPSA-N 537.573 2.733 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)CCc2ccc(OCC)c(OC)c2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004598 FNLGGBSHRZEDHY-LJQANCHMSA-N 503.625 2.795 30 10 KFEE Cc1cccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN2CC(O)C2)c1 1870324275 CORWGFHUECNOGS-UHFFFAOYSA-N 504.612 2.821 30 10 KFEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2049382499 VSRSCDHOVWPTLX-ZJMRITFWSA-N 838.037 2.771 30 10 KFEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21 2243437909 DXCHWRUVKWOKRI-UHFFFAOYSA-N 552.462 2.536 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267423970 SZEJHEHFDZLAFE-JKGBWWFKSA-N 506.477 2.501 30 10 KFEE CN1C(=O)[C@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 2296945959 ZTKXKIQDGOIIGT-MUUNZHRXSA-N 501.539 2.707 30 10 KFEE CCCn1c(N2CCCCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461180 IKVLINOLTHENLN-MRXNPFEDSA-N 520.702 2.817 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CS(C)(=O)=O)C(=O)Nc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 2360533027 RBOSLACCLPCALT-INIZCTEOSA-N 502.826 2.516 30 10 KFEE COc1cc(Br)c(Br)c(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O 252595992 CFDGMKBFBBWECN-UHFFFAOYSA-N 557.247 2.994 30 10 KFEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n1N 1083888941 FTRGVRATVHZALB-QGZVFWFLSA-N 588.764 2.984 30 10 KFEE COc1cc(CNC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc(OC)c1 1084465007 XHPPDVQHVLWUBD-UHFFFAOYSA-N 507.576 2.722 30 10 KFEE CC1(C)CC(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)CC(C)(C)N1 1858977241 KSADSLAGAUFSSS-UHFFFAOYSA-N 511.648 2.828 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862603887 KFHJBBXXCIOZOG-LJQANCHMSA-N 519.348 2.973 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871371 JFGAPKIBDKHLIU-LJAQVGFWSA-N 637.711 2.841 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(C)nn2CCC 1865224219 LTBFGCCWEZOFBP-HSZRJFAPSA-N 515.618 3.000 30 10 KFEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC)c(Cl)c3)CC2=O)cc1 1870150725 HXJFCATZKQGMDY-HNNXBMFYSA-N 508.922 2.969 30 10 KFEE N#Cc1nnn(-c2cccc(OCc3ccccc3)c2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155236 CSWWWCBNGIWFGI-UHFFFAOYSA-N 523.465 2.861 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874273402 CAECBHDYHCTAPA-OWLNGIFZSA-N 503.585 2.507 30 10 KFEE CCCNC(=O)CSc1nnc(CCOC)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1874470564 KJNDRPYGQGJCRS-SSDVNMTOSA-N 500.419 2.834 30 10 KFEE CCN(CC)C(=O)CSc1nnc(C(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874509542 HSWIUCQZDPONQV-YZSQISJMSA-N 518.684 2.964 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2247896523 ZHVQSINQAPBOBF-UHFFFAOYSA-N 561.532 2.744 30 10 KFEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282840145 LMULDMZFFDPELN-CABCVRRESA-N 501.480 2.554 30 10 KFEE N#C[C@H]1C(=O)Nc2nc(N3CCC4(CC3)OCCO4)[nH]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 72444349 AGQKRPNBBNXIJA-FGZHOGPDSA-N 513.554 2.916 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc1 104456641 ZSJTXGDOEJAMSV-FCUAXUHVSA-N 562.726 2.640 30 10 KFEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3nnc(SCC(N)=O)s3)n[nH]2)c(C)nn1-c1ccccc1 1084641246 ORMXNCWOAWRHPG-UHFFFAOYSA-N 600.760 2.751 30 10 KFEE N#Cc1cccc(C(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C[C@H]32)c1 1614601964 QHPVOKVSOSCJQV-TWJOJJKGSA-N 528.657 2.829 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(C)=O)cc2)cn1CCCN1CCOCC1 1870400381 GIAZCRNXABPIMW-UHFFFAOYSA-N 522.646 2.965 30 10 KFEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(N4CCC(Cc5ccccc5)CC4)nn3)CC2)CC1 1890699605 IMNFGLTUYVZKKY-UHFFFAOYSA-N 530.717 2.808 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267463668 BOSZQTVPYRQGTC-SFHVURJKSA-N 521.470 2.663 30 10 KFEE Cc1cc(S(=O)(=O)NCCOCCCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319581 VVDLMXOZWCLXAN-UHFFFAOYSA-N 504.480 2.565 30 10 KFEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282836788 OZQXOYJBUFZTER-PUHATCMVSA-N 512.437 2.815 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)c1C 2296925361 ACIJGAAUQROBDK-HSZRJFAPSA-N 511.575 2.571 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc(OC)c1OC 104424943 JRZIKVLQIFRMDO-AUEPDCJTSA-N 536.412 2.957 30 10 KFEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 253563210 FDWTUYVNLPWQCJ-MUFRIFMGSA-N 592.686 2.517 30 10 KFEE CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)s1 253566996 JPMYNXKDWSRTGH-OMCISZLKSA-N 510.543 2.761 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 254517252 DVVBXGLXGGTJQR-DEOSSOPVSA-N 504.564 2.898 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O 255966128 BZXVFUGKJGEBBE-AJPAWDBQSA-N 777.006 2.873 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1OC 526749604 YKWGVGBGZKUBJX-JOCHJYFZSA-N 510.524 2.840 30 10 KFEE CCCCCCCCNC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 1081168768 ZIKYHQCSKFSCGQ-DMYSPCIHSA-N 578.659 2.812 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577768 FXYLHVDPZANVEH-GOSISDBHSA-N 508.321 2.751 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863955301 VHBYZWITGHNLKJ-HXUWFJFHSA-N 546.330 2.843 30 10 KFEE COc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(F)cc3)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1 1869930342 XXJGRNVTONRDSD-DEOSSOPVSA-N 522.602 2.833 30 10 KFEE C=CCn1cc(OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(=O)cc1CN(CCO)CCO 1870398924 RKYCAAHXVQGFCA-UHFFFAOYSA-N 504.798 2.799 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(C)cc1 1874431598 RZOLQGBQHYAAAF-RPPGKUMJSA-N 512.592 2.861 30 10 KFEE COc1cc(OC)c(CCC(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c(OC)c1 1890543854 WSMOPFLIHOYQJU-UHFFFAOYSA-N 501.668 2.682 30 10 KFEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2C)cc(OC)c1OC 2330738710 ITSABNSFZSFCCV-UHFFFAOYSA-N 512.592 2.861 30 10 KFEE CCOc1ccc([C@@H]2/C(=C(/O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103226560 DAXZTUWCOFFTRA-FOSWXRMZSA-N 525.602 2.961 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc([N+](=O)[O-])c1O 1084229705 AZJGYJSDFRXMRS-UHFFFAOYSA-N 522.341 2.798 30 10 KFEE CC[C@H](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 1565536996 YXDXMCGMVVZDHT-NRDKAYIGSA-N 573.683 2.936 30 10 KFEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581223 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CC(C)(C)OC(=O)N1[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)COC1(C)C 2282861291 MEUMHOVTNIOBIU-CQSZACIVSA-N 502.464 2.698 30 10 KFEE CCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314461391 JZZRKZIVSDTGMY-UHFFFAOYSA-N 503.694 2.818 30 10 KFEE COc1ccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c(OC)c1 2325022032 CMTXZVKCIMAENW-UHFFFAOYSA-N 510.524 2.985 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325881561 IFCOULGVLBOSPB-KRWDZBQOSA-N 509.544 2.653 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 105375354 GNALLQWXPNDJRY-WSDLNYQXSA-N 532.608 2.967 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(OC)c3O)[nH]2)cc1 105379190 AGOHXILPLBDGOZ-XMTZNVEYSA-N 533.636 2.773 30 10 KFEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)N1CCN(CC(=O)NC(C)C)CC1 253565694 IALGWLIQLRQHNG-UHFFFAOYSA-N 596.539 2.615 30 10 KFEE CCOC(=O)c1c(NC(C)=O)sc(C(C)=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C 254513492 FFJUUJVTJUTJSM-UHFFFAOYSA-N 553.619 2.957 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)cc1OC 1862577830 URDVPMLTTQIGHU-SANMLTNESA-N 521.614 2.997 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863943310 UGPCZVSJPPEJHY-XMMPIXPASA-N 539.541 2.675 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863967523 OVDAMEBYIBSRTM-NDEPHWFRSA-N 652.682 2.740 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(OC)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864889503 CPYBJWFOWZUUMT-QFIPXVFZSA-N 519.514 2.866 30 10 KFEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)CC2=O)cc1 1870109201 MXLWTTSYOJEIQF-KRWDZBQOSA-N 550.959 2.886 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870570746 JCHXSOFEHZPDPS-UHFFFAOYSA-N 510.620 2.543 30 10 KFEE CCCN1CCN(c2ccc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nn2)CC1 1891530132 PYDUZYIEROPXMR-VMPREFPWSA-N 576.771 2.623 30 10 KFEE CC(C)(C)OC(=O)N[C@@]12C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2267357373 ABAURGSHZXBVFO-FKIZINRSSA-N 504.867 2.988 30 10 KFEE COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 102520241 SIQIIUCHWMPUNP-ZCCPQQFYSA-N 524.570 2.619 30 10 KFEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cccc(Oc4ccccc4)c3)n2)CC1 1083885834 NVGRFEJRMUVENK-UHFFFAOYSA-N 536.662 2.804 30 10 KFEE 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]3c1ccc(O)cc1)C2=O 1614474504 ZZCKZGQBKUWXLP-CCPSGJJXSA-N 579.993 2.895 30 10 KFEE C=CCOC[C@]1(C(=O)N[C@H](C)CNC(=O)c2cccc(OCC=C)c2)CN(C(=O)OC(C)(C)C)CCO1 1775989059 BJIMLFDOCKNIKM-HRFSGMKKSA-N 517.623 2.695 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862633024 DDLLMTMOKHOMKU-DEOSSOPVSA-N 510.543 2.820 30 10 KFEE 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2.716 30 10 KFEE C=CCn1nc(C)c(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1C 1084267280 TYYXQLVXZNQFDL-UHFFFAOYSA-N 504.418 2.931 30 10 KFEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C1 1084347424 BAATXVLIRIRYKG-NRFANRHFSA-N 630.728 2.970 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 1862613376 ZMVUSHXEEXVVNX-FQEVSTJZSA-N 501.333 2.935 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1863852415 XLNDCHCWIZDFGO-HXUWFJFHSA-N 549.374 2.895 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865228183 YUHAKNPIGZMHNL-XMMPIXPASA-N 517.586 2.783 30 10 KFEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 1869929304 FUMATRJZUWKOGH-QFIPXVFZSA-N 510.566 2.963 30 10 KFEE N#Cc1ccc(COc2cn(C[C@H](O)c3ccc(Cl)cc3)c(CN3CCN(CCO)CC3)cc2=O)cc1 1870350075 ORVADKWPEKABRH-MHZLTWQESA-N 523.033 2.796 30 10 KFEE 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CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c(OCC)c1 1874273700 JXDULFQROPOIFR-FCLYZYNOSA-N 502.641 2.997 30 10 KFEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2ccc(C)cc2)ccc1OCCN1CCOCC1 1874538309 YHDBOKVJLSBQAM-JVWAILMASA-N 510.620 2.919 30 10 KFEE CC(C)(C)OC(=O)NCC1CC(F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282878985 NBLWSGSQOPRACM-UHFFFAOYSA-N 504.455 2.969 30 10 KFEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)CC1 1083892744 LHLFAQPLGGFKFL-UHFFFAOYSA-N 531.668 2.526 30 10 KFEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccc(OCc4ccccc4)cc3)n2)CC1 1083970521 BURZQOXCNJSTTO-UHFFFAOYSA-N 550.689 2.591 30 10 KFEE COCCc1nnc(SCC(=O)OC)n1/N=C/c1cc(Br)cc(Br)c1O 1874473125 NQOCVCXOKSQQNM-CNHKJKLMSA-N 508.192 2.845 30 10 KFEE CCCNC(=O)CSc1nnc(CC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874487610 GOSDYSIPJFUTIC-WPWMEQJKSA-N 518.684 2.697 30 10 KFEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]3[C@H]([C@](C)(O)CC(=O)O)CC[C@@]32C)[C@@]1(C)CCC(=O)O 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10 KFEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)ncn2)n1 1891108210 LZUDDAZVWJEWRM-SXOMAYOGSA-N 544.685 2.893 30 10 KFEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC(Oc3cccnc3C#N)C2)cc1 1892208508 XGIFRHRXENIKBM-KRWDZBQOSA-N 508.556 2.711 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H](COCc3ccccc3)C(=O)O)cc2Cl)OC1(C)C 2269026269 KAYXIDAVWJBLST-HNNXBMFYSA-N 501.819 2.649 30 10 KFEE CON(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282491210 MSWSCFWTJYBPQL-UHFFFAOYSA-N 502.464 2.999 30 10 KFEE COc1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72461192 MXENZUGYBWWQAT-IIBYNOLFSA-N 503.515 2.784 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101075772 DDPDVUUENUDIDG-HKBQPEDESA-N 610.733 2.538 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)c1C 103112613 REUBWDBSDUTUJR-JRURIKFDSA-N 525.602 2.961 30 10 KFEE C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104431466 MTWVVRHCEVVDOZ-UHFFFAOYSA-N 528.660 2.828 30 10 KFEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(OCc4ccccc4)cc3)[nH]2)s1 104444497 PNSQQCZPBXQMCB-YSURURNPSA-N 555.671 2.989 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)cc(OC)c1OC 104459778 IGJBDQWTDFSXPE-AUEPDCJTSA-N 536.412 2.957 30 10 KFEE 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(=O)CCC 248294167 VSVGCPKEFVFBTE-HPZZSAEYSA-N 531.731 2.706 30 10 KFEE in-vitro COc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 253573193 RDJQAVCACWPNKW-LQKURTRISA-N 562.660 2.508 30 10 KFEE CCC(=O)C1=C(C)N=c2sc(=Cc3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 725415970 CSEVFZWEJIBIEU-DEOSSOPVSA-N 522.579 2.969 30 10 KFEE CN(C)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 1084477508 YXDNISTZMVYWQN-UHFFFAOYSA-N 536.403 2.839 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(Br)cc3)n2N)cc1OC 1084606714 GAFQMIBTRQOZCO-UHFFFAOYSA-N 506.386 2.948 30 10 KFEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858605 KTINTZMMTVBOSZ-LJAQVGFWSA-N 579.694 2.879 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1863960829 SKHRRSRMPBHIKD-QHCPKHFHSA-N 561.429 2.739 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864325154 GOWNNUKDBQOBFJ-HSZRJFAPSA-N 501.587 2.946 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864325162 GUZKUHZKBFFQMX-KRWDZBQOSA-N 507.513 2.824 30 10 KFEE COc1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1F 1870113032 KWTGQDRMQXIFCJ-UHFFFAOYSA-N 500.446 2.987 30 10 KFEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(F)c(Cl)c3)CC2=O)cc1OC 1870148766 CANYWQVCWBJMER-OAHLLOKOSA-N 512.929 2.978 30 10 KFEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(OCC)c(OC)c1 1874432433 FZQJYWQLGVWNAO-YSURURNPSA-N 527.445 2.585 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)CC1 1890511023 NLXJTAKODZUPER-XZWHSSHBSA-N 565.784 2.989 30 10 KFEE [N-]=[N+]=NCO[C@H]1C[C@H](n2cc(C#CCNC(=O)C(F)(F)F)c3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO 2065325598 PWNQQSJSCOXHHA-RCCFBDPRSA-N 558.477 2.646 30 10 KFEE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2186626591 HZRSZJKLOOVAEU-OAHLLOKOSA-N 533.481 2.745 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282506234 PGYMCMKFSPRZHP-MRXNPFEDSA-N 549.402 2.719 30 10 KFEE COC1(CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OCc2ccccc2)C1 2282864559 HVKMFNNLSOXJBO-UHFFFAOYSA-N 536.481 2.753 30 10 KFEE CCn1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2287639378 KWGDVKVLPBXWLB-UHFFFAOYSA-N 563.505 2.788 30 10 KFEE Cc1c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 2297060442 YNFLYEVMEIAIMI-XMMPIXPASA-N 517.542 2.843 30 10 KFEE C=CCn1cc(C(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 9693844 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C=CCn1c(C(=O)NCCN(CC)CC)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873593338 NWDROWOSZLEYCF-UHFFFAOYSA-N 506.611 2.924 30 10 KFEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874350685 YVNIJPDSRWDQGT-AUEPDCJTSA-N 506.382 2.814 30 10 KFEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255949452 YPOJZFUEVJFXGQ-UHFFFAOYSA-N 506.455 2.936 30 10 KFEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267169829 NMWYHMLYOHBCJG-NRFANRHFSA-N 539.486 2.571 30 10 KFEE COC(=O)c1ccc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296931354 GNFNRUNLILKCRG-XMMPIXPASA-N 518.570 2.573 30 10 KFEE C=CCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C(C(=O)OCC)=C1CN1CCCN(C(=O)COC)CC1 101236331 PNABRGAUMZCSIF-QHCPKHFHSA-N 538.567 2.956 30 10 KFEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 195866761 XPTUTUQALZAORB-UHFFFAOYSA-N 766.925 2.564 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3[N+](=O)[O-])[nH]2)cc1 253576151 VMEJFCOGUFKEOB-LPYMAVHISA-N 532.608 2.920 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 526763795 WVDSBVZYHCIXKR-OAQYLSRUSA-N 525.495 2.739 30 10 KFEE CO[C@@H]1[C@@H](O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@@H]2C[C@](C)(O)[C@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OC(C)=O 1085233545 RUZGDOQZRIXUGK-MVTSQWCASA-N 885.102 2.896 30 10 KFEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1858997272 SWHCQDFUMWQSNH-UHFFFAOYSA-N 538.498 2.858 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(O)c(O)c2)cc1 1862417625 VXBQMLORNBZKCX-OAQYLSRUSA-N 516.478 2.802 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(CO)CC2)cc1 1868796321 SZGHDSWYIOLTIZ-UIOOFZCWSA-N 552.697 2.908 30 10 KFEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1870112895 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CC(=O)N(CCN)C(=O)[C@@H](CSCc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868794348 BKKALHXVBOSGFO-DHIUTWEWSA-N 527.716 2.777 30 10 KFEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCCC3)cc2)cc1=O 1871008879 RYSBAEPALXJNMY-UHFFFAOYSA-N 506.628 2.963 30 10 KFEE CCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 1874210082 KWCIQMCGVLCJDB-SIQOIFSASA-N 508.604 2.661 30 10 KFEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874275205 ZEYZCCFJEBREAG-YTLAKBNPSA-N 526.619 2.990 30 10 KFEE COCC[C@H](CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C)NC(=O)OC(C)(C)C 2282832333 NGQOBSYKMKYLDJ-OAHLLOKOSA-N 504.480 2.564 30 10 KFEE CO[C@]1(C)C[C@]2(CO2)[C@H](O)[C@H](C=CC(C)=CC[C@@H]2O[C@H](C)[C@H](NC(=O)C=C[C@H](C)OC(C)=O)C[C@@H]2C)O1 2333287860 XKSGIJNRMWHQIQ-DCKPEXOISA-N 521.651 2.967 30 10 KFEE C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCOC)cc1 111204398 ZPTOIEJIYJLQSL-VFJWVMJUSA-N 500.573 2.570 30 10 KFEE 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ARXBHWOBAUDTTR-UHFFFAOYSA-N 519.583 2.835 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)C(=O)NC[C@@H](c2ccc(OC)cc2)N(C)C)c(C(=O)OCC)c1C 1860760853 FTERNMXWECJAHP-SFHVURJKSA-N 517.604 2.942 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862699242 LPFDMPHBTZVWFG-RUZDIDTESA-N 526.586 2.640 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225684 JCZRCMLEOXTUAK-JOCHJYFZSA-N 517.586 2.689 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1 1892277905 DMDHYIMXQBCAKS-OFNKIYASSA-N 541.630 2.992 30 10 KFEE CN(CC1CN(C(=O)OCc2ccccc2)C1)C(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1 2267184280 LTGWWOSJUDQYMY-UHFFFAOYSA-N 502.808 2.713 30 10 KFEE CN([C@H](CNC(=O)OC(C)(C)C)C1CC1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282835864 ZCUUEINPOMDAIK-MRXNPFEDSA-N 501.480 2.507 30 10 KFEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326763762 YLSMETJITDTEKL-UHFFFAOYSA-N 529.531 2.713 30 10 KFEE 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30 10 KFEE Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)[C@@H]1SCC(=O)N(C(C)C)[C@H]1c1ccc(C#N)cc1 1890146307 UQQYQVKIDCXWMD-BJKOFHAPSA-N 507.664 2.749 30 10 KFEE COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)C2)nn1 1890760603 QZDWPMATNQJBOP-VWLOTQADSA-N 546.716 2.627 30 10 KFEE Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C2CN(c3nccnc3C#N)C2)cc1 1892177065 LABOSELCFXVKOE-DEOSSOPVSA-N 532.626 2.949 30 10 KFEE CC(C)(C)OC(=O)NCCCCCCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282494451 YQYHOBYRIIOLJS-UHFFFAOYSA-N 503.496 2.947 30 10 KFEE CN(CCOCCN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282850944 VGWKNJIANASNRV-UHFFFAOYSA-N 504.480 2.551 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)NCCc3ccccc3)C(=O)[C@@]12C 2297591116 CDDCZHOBZOMPFS-LJAQVGFWSA-N 518.566 2.907 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[nH]n3)C(=O)[C@@]12C 2297628810 DNXFFNAFKVPFIS-SANMLTNESA-N 501.499 2.785 30 10 KFEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C=NO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O 2297736729 PEPJAXXSCUKYOD-OEUIKRKZSA-N 563.688 2.694 30 10 KFEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459627 LZFFMBFEYYWQMA-RTBURBONSA-N 606.792 2.996 30 10 KFEE COC(=O)c1ccc(CSc2nnc(C)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)o1 2321143225 HITHALAMRXDQDV-UHFFFAOYSA-N 515.592 2.860 30 10 KFEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(OC)c(OC)c1 2328499542 PTTQRQYHAAKHCM-UHFFFAOYSA-N 501.521 2.950 30 10 KFEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)ccc1OC(C)C 100873792 ZYKYKFBATDBQKD-MHZLTWQESA-N 551.640 2.947 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(O)c(O)c2)cc1 1862417418 QZURSTYOGAMOIW-QFIPXVFZSA-N 530.505 2.844 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862593922 MLAWLWKOULIEAO-NRFANRHFSA-N 509.496 2.726 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863926570 MRVOIAIHMVUJRW-DEOSSOPVSA-N 537.594 2.842 30 10 KFEE N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)cc1 1866903890 ZTCFCLKDFUFDHA-VMPREFPWSA-N 571.703 2.847 30 10 KFEE N#Cc1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870111815 DHQCNDFWDGERPI-XMMPIXPASA-N 501.506 2.916 30 10 KFEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(Br)ccc2O)o1 1874433499 NXGXJRBUFMRYGW-GZIVZEMBSA-N 508.354 2.936 30 10 KFEE CS(=O)(=O)c1ccc2nc(N3CC(C(=O)N4CCC(COc5cc(C#N)ccn5)CC4)C3)sc2c1 1891584242 GSSUMLJVJABZMH-UHFFFAOYSA-N 511.629 2.720 30 10 KFEE N#Cc1nccnc1OCC1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3F)cc2)CC1 1891939214 SAUWXXGRDIHCHM-UHFFFAOYSA-N 509.563 2.897 30 10 KFEE COc1cc(C=Nn2c(COCc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2329322907 AWECISIDHWVMDQ-UHFFFAOYSA-N 506.382 2.931 30 10 KFEE Cn1nc(Br)c(Br)c1CNC(=O)c1cnsc1B1OC(C)(C)C(C)(C)O1 2364443742 PZTKSWMIGUVNBC-UHFFFAOYSA-N 506.029 2.631 30 10 KFEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccco4)n3)cc2)CC1 20832908 PXMKIUUXSSGYBQ-LPYMAVHISA-N 503.610 2.995 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862514569 MTUSLMRXALVWKC-AVRWGWEMSA-N 528.577 2.813 30 10 KFEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccccc3F)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862926078 UQQPLSSNXILNRB-UHFFFAOYSA-N 504.499 2.919 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1864320007 JFJFMZMJQZEAHX-QHCPKHFHSA-N 516.602 2.732 30 10 KFEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(N3CCN([C@H]4CCS(=O)(=O)C4)CC3)cc2)c1 1866901749 AKCGJLCTAZURML-URLMMPGGSA-N 571.703 2.847 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(OC)c(N2CCN(C)CC2)c1 1869013836 FTFAQECGRMOKQZ-SANMLTNESA-N 534.657 2.914 30 10 KFEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870547447 FKHFSWZDUYZDPX-XMMPIXPASA-N 518.699 2.922 30 10 KFEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874275169 YDXHMXYJBFAVCA-WAOIHUCGSA-N 524.603 2.974 30 10 KFEE Cc1c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)nn1C 2287640551 VYROECDZMBMVRW-UHFFFAOYSA-N 563.505 2.614 30 10 KFEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H](C)c2ccccc2)ccc1OCCN1CCOCC1 2330089769 NHOQQJDXUKCXQX-LJQANCHMSA-N 524.647 2.609 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068203 LMNHYHDAESPJBC-MGBGTMOVSA-N 634.755 2.849 30 10 KFEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cn1 104460767 WDWBXEJZYSBLGX-ZVBGSRNCSA-N 539.407 2.941 30 10 KFEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1862603419 ZGGWBZSPLGAEMT-QHCPKHFHSA-N 523.498 2.662 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862603650 DSUQHBAOSPDYGM-GOSISDBHSA-N 505.321 2.583 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1OCCN1CCOCC1 1863938197 RSRFBLYITPFKJW-NDEPHWFRSA-N 579.650 2.703 30 10 KFEE N#Cc1ccc(COc2cn(CCCN3CCCC3=O)c(CN3CCC4(CC3)OCCO4)cc2=O)cc1 1870347430 CXOYUMMOUCGDNP-UHFFFAOYSA-N 506.603 2.650 30 10 KFEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874338715 WGIFWTTZQUYMJN-BYXSLANXSA-N 515.621 2.786 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267712199 COHRRNJIVZWPQC-CQMWEUJXSA-N 506.477 2.501 30 10 KFEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCOCC1 2321242926 OYNIHFPRUNHOKF-UHFFFAOYSA-N 514.583 2.750 30 10 KFEE C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccccn1 20835837 VCRDGWGNXPYKPL-ZVBGSRNCSA-N 503.599 2.602 30 10 KFEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068301 NJAPHTSKUDNBFU-SSEXGKCCSA-N 597.690 2.623 30 10 KFEE CC(=O)Oc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526756303 XTKWLUWHRQSBAY-QFIPXVFZSA-N 537.506 2.950 30 10 KFEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)c1 606629737 GGNVSCXDSRCKMC-HNAPYZNHSA-N 585.459 2.653 30 10 KFEE COc1cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc(OC)c1OC 1870141761 JJEZUGOUCFCOPY-UHFFFAOYSA-N 504.503 2.812 30 10 KFEE N#Cc1nnn(-c2cccc(Br)c2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155558 SXWQQNNGBQJLDP-UHFFFAOYSA-N 524.291 2.825 30 10 KFEE Cc1cc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc(N2CCCC2)n1 1890710541 RSJLLHLRDGMQPS-IZZNHLLZSA-N 533.702 2.999 30 10 KFEE COc1cc(Cn2cccc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)c2=O)cc(OC)c1 1890715607 DIYUCCXQNLDTRA-UHFFFAOYSA-N 550.700 2.564 30 10 KFEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(C(=O)N3CCSCC3)CC2)[C@@H]1c1ccc(C#N)cc1 1891339588 RQVYOQSGPSDIFT-XZOQPEGZSA-N 500.690 2.766 30 10 KFEE CN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4ccc(OC(F)(F)F)cc4s3)CC2)CC1 1891354181 AZUINIKKWAVSJR-UHFFFAOYSA-N 539.624 2.890 30 10 KFEE COc1cccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5SCC(=O)N(C(C)C)[C@H]5c5ccc(C#N)cc5)CC4)ncnc32)c1 1891959039 UJXSFHLBVBPLHS-RRPNLBNLSA-N 597.705 2.833 30 10 KFEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2255672297 DRQLCBQESQEIGQ-UHFFFAOYSA-N 534.463 2.872 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1C(F)F 2282340603 HZYFEFZFGWMAPT-KBPBESRZSA-N 508.418 2.826 30 10 KFEE C[C@H]1CN(S(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282349818 DIVDWRSNOIFFAA-KDURUIRLSA-N 515.441 2.801 30 10 KFEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459002 DFBTWLXWWXANIB-OKILXGFUSA-N 504.634 2.728 30 10 KFEE Cc1cc(OCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Cl 2326513767 YUWQTEBAJGXMLP-UHFFFAOYSA-N 518.939 2.958 30 10 KFEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068325 XAFMAIATSCOQQX-WKRVVKTRSA-N 609.701 2.766 30 10 KFEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2N)cc1 104459018 JRWPLYQXHAUCPY-PCLIKHOPSA-N 528.664 2.652 30 10 KFEE CCN(CC)CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 137778561 JTGOKVPVJXMVJB-SRASSGTMSA-N 505.627 2.788 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 1084012759 AOGQSNCWAHMMGQ-UHFFFAOYSA-N 600.727 2.766 30 10 KFEE COc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084533109 RDJQAVCACWPNKW-UHFFFAOYSA-N 562.660 2.508 30 10 KFEE C[C@@]12CC/C(=N/OCC(=O)NCCc3ccc(O)cc3)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CO 1565536835 RJEHFICEWKFKNX-LQBMZBDNSA-N 554.684 2.650 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863866802 GYDBDMHELGGFKR-DEOSSOPVSA-N 537.525 2.965 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1864951509 OLMMSWPLJNSIDL-OAHLLOKOSA-N 502.409 2.897 30 10 KFEE CN(CC1CCN(C(=O)C2CN(c3nc4ccc(S(C)(=O)=O)cc4s3)C2)CC1)c1ncccc1C#N 1891509753 NXHPKYFAWLHVNG-UHFFFAOYSA-N 524.672 2.778 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)cc1 1892022140 GBMJMQADJQIUCG-DEOSSOPVSA-N 524.647 2.582 30 10 KFEE CN[C@]1(C#N)C[C@H](n2cnc(I)c2I)CC[C@@H]1COC 2183617035 QPALNVMZDDHLTE-BREBYQMCSA-N 500.122 2.562 30 10 KFEE C#CCN1CC[C@H](NC(=O)c2cc(I)cc(I)c2I)C1 2204198811 OFMWRGOAWSSEIK-JTQLQIEISA-N 605.983 2.938 30 10 KFEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1 2267526229 ORFIENNUQXOYHQ-SFHVURJKSA-N 501.414 2.518 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1 2282307932 KESAQZBXTPJCGZ-LJQANCHMSA-N 536.481 2.672 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282859297 KOTHQAGMVNTPRR-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CC1(C)OB(c2sc(S(=O)(=O)N3CCC[C@@H](NC(=O)C(F)(F)F)CC3)cc2Cl)OC1(C)C 2286121364 RHBWCJKYSZRVIW-LLVKDONJSA-N 516.800 2.922 30 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CNC(=O)[C@@H](C)[C@H]1C(=O)/C(=C(O)/C=C/C(C)=C/[C@@H](C)[C@@H]2O[C@]3(C)O[C@@H](CC[C@@]34CO4)[C@H]2C)C(=O)N1[C@@H]1CC[C@H](O)[C@H](C)O1 263584071 JGKUETZOVBIWTG-WHAMCENESA-N 602.725 2.684 30 10 KFEE CCCCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)O 306146225 CUDHGRIZNLIHBG-HGAMGEIQSA-N 799.996 2.977 30 10 KFEE biogenic CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)cc1 1084579901 ZMEPLMGCRRZRLH-OAHLLOKOSA-N 519.657 2.836 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157512 IVTKXRXZHKIZBC-XMMPIXPASA-N 549.561 2.807 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc1 1862527666 DFYOUGYTONHXTH-IBGZPJMESA-N 501.333 2.950 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1OCCN1CCOCC1 1863938196 RSRFBLYITPFKJW-MUUNZHRXSA-N 579.650 2.703 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CN3C[C@H](C)O[C@H](C)C3)cc2=O)nc1C 1870323471 STDYXXIVXNHJIZ-CALCHBBNSA-N 518.636 2.993 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(OC)c(OC)cc3Br)CC2)CC1 1890390023 AOKWVUXLFBUMTG-UHFFFAOYSA-N 508.457 2.728 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cnc3Br)CC2)CC1 1891723692 YMVLALBHEYWUME-UHFFFAOYSA-N 528.289 2.869 30 10 KFEE N#CCOc1c(I)cc(I)c(N)c1I 1951854252 IOBJBCHRVQRPCY-UHFFFAOYSA-N 525.853 2.985 30 10 KFEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCO1 2282865955 BBGVXMFWAMTLHF-AWEZNQCLSA-N 502.826 2.859 30 10 KFEE COc1ccc(NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2365295815 CXLJIXKZTAJEBJ-UHFFFAOYSA-N 514.409 2.813 30 10 KFEE COc1cccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 101362635 JBNNOEVDTJYPQI-UHFFFAOYSA-N 581.724 2.675 30 10 KFEE C/C(=N\Nc1nnc(SCC(=O)N2CCN(CC(=O)NC(C)C)CC2)[nH]1)c1ccc2ccccc2c1 253564420 GMLHJGUMOOTGOD-MTDXEUNCSA-N 508.652 2.555 30 10 KFEE C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H]([C@H](OC(C)=O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@H]1OC(C)=O 257442211 IBZKZJFIBDPMSV-NSVNXECASA-N 578.655 2.654 30 10 KFEE biogenic CCc1ccc(C[C@@H](O)Cn2c(N/N=C\c3cc(Br)ccc3O)nc3c2c(=O)nc(O)n3C)cc1 261493188 BTSBFAAFGQSNPL-FMOWSKJYSA-N 541.406 2.916 30 10 KFEE CC(C)(C)OC(=O)NCC(=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 504385951 IACALMMWQADCHJ-BCUFFEGUSA-N 517.619 2.633 30 10 KFEE COC(=O)N[C@@]1(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C#CC#Cc4c[nH]c([C@@H]5CCCN5C(=O)[C@@]5(NC(=O)OC)CCOC5)n4)cc3)[nH]2)CCOC1 1857624679 OYMTWFUGBITXLY-ZGYKFKFASA-N 738.802 2.560 30 10 KFEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N[C@H](C)C(=O)O)cc2)c1 1858642519 XRUPWAAQTOXFQF-MRXNPFEDSA-N 502.593 2.915 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(NC(=O)[C@H](CC(C)C)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928140 AXZXGVNBDYSMDG-QFIPXVFZSA-N 513.664 2.850 30 10 KFEE COC1=C2C[C@@H](C)C[C@@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O 1887221502 QTQAWLPCGQOSGP-JIPZBQQKSA-N 560.644 2.822 30 10 KFEE CCCN=c1[nH]c(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C 1903857805 HJFSVYUFOXAVAA-QFIPXVFZSA-N 530.677 2.548 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@H](F)CN(C(=O)OC(C)(C)C)C1 2282313204 ICIVKVHVZMELCI-CABCVRRESA-N 504.455 2.982 30 10 KFEE CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)cc1 2296091619 XJDDGKMFLNZXMP-OAQYLSRUSA-N 506.024 2.964 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2327876368 AKGRHEDIZWDYFS-HNNXBMFYSA-N 505.597 2.566 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)cc(OC)c1O 2329035013 VXFPQMUHVGHYCR-ZDUSSCGKSA-N 526.413 2.626 30 10 KFEE CCCCCCCCNC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 98050127 ZIKYHQCSKFSCGQ-QPCYKJICSA-N 578.659 2.812 30 10 KFEE biogenic Cc1cc(OC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(OCC(N)=O)cc1 100873767 CRHUPCNLUWSKCF-MHZLTWQESA-N 551.640 2.947 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 254821958 SYMRJBLVBUSFJQ-HSZRJFAPSA-N 521.551 2.890 30 10 KFEE CO[C@@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(OCCN(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 888086765 GZPPRLKTDFCXIZ-BNNBSMBHSA-N 617.740 2.754 30 10 KFEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1OC 1084178008 CCASKBAAMCVFCH-UHFFFAOYSA-N 500.537 2.779 30 10 KFEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)cc1 1084249520 RGGLCACLLGPYAF-UHFFFAOYSA-N 504.370 2.718 30 10 KFEE COC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cccc(O)c3)n2N)sc2c1CCCC2 1084634625 FIHXXURMONXYGR-UHFFFAOYSA-N 501.594 2.601 30 10 KFEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCN(c3cccc(C#N)c3)CC2)C4)c1 1892420892 GJIXQFNSCICJHZ-QFIPXVFZSA-N 511.611 2.976 30 10 KFEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)ncnc1I 2010327194 GIOKPPMQTJPYIV-VIFPVBQESA-N 556.142 2.931 30 10 KFEE C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282509093 GIFUHZCFIHXTBI-HUUCEWRRSA-N 501.480 2.650 30 10 KFEE CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)C(C)=C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 8234242 NXKWGKNTUFLKGN-NLDKIVAHSA-N 606.665 2.502 30 10 KFEE biogenic,in-vitro COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3)CC2)SC1=S 33451579 ZCUOWOYXJKTJIF-QNGOZBTKSA-N 509.657 2.740 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068056 NNTVEZQCBSHFSQ-OLILMLBXSA-N 567.664 2.995 30 10 KFEE CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O 575190648 KMMWXQUVSZKIMQ-OACVHIRKSA-N 778.900 2.663 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1F 1862638034 RUVCGBCBTSJQIM-JOCHJYFZSA-N 528.514 2.671 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874200436 AMLCZUFWMQISNS-UPVZUOOXSA-N 510.532 2.863 30 10 KFEE CCCN1CCN(c2ccc(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nn2)CC1 1891530130 PYDUZYIEROPXMR-FQLXRVMXSA-N 576.771 2.623 30 10 KFEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247881358 WPFJEZCGSJKFEM-UHFFFAOYSA-N 532.472 2.530 30 10 KFEE O=C(CSc1nnc(N/N=C/c2cc(Cl)cc(Cl)c2O)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 21079670 OETMSYGNJAGFNF-GEVRCRHISA-N 506.331 2.878 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(=O)O)cc2)cc1OC 1862572360 CZLQVRJEAMMKOH-HSZRJFAPSA-N 510.543 2.703 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)sc2c1 1866235869 XOKZLKSMLJAXPV-KRWDZBQOSA-N 537.664 2.756 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874337920 LKGCHPZOTSJXNR-XMQIJXBMSA-N 511.564 2.794 30 10 KFEE COc1cccc(CN2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2=O)c1 1891497136 JLTOIWVMKPWOFL-UIOOFZCWSA-N 506.628 2.831 30 10 KFEE CC1(C)CC(=O)C(=C(CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)NCCC(=O)Nc2ccc(CN=[N+]=N)nc2)C(=O)C1 2037626969 QZESRVBGVQZARV-RHLYCORQSA-O 817.003 2.561 30 10 KFEE CC1(C)OB(c2cncc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)c2)OC1(C)C 2267721179 ODNJNVPKYGHRCX-UHFFFAOYSA-N 503.430 2.756 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282510394 XWFWFSOBKWTOBU-GJZGRUSLSA-N 501.480 2.555 30 10 KFEE COC(=O)[C@H](CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2369905998 ILCWEXUFVSGBDY-ZDUSSCGKSA-N 502.826 2.773 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc(OC)c1OC 104455914 UFNFZOUUYIAWAW-QPSGOUHRSA-N 578.662 2.843 30 10 KFEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(Br)c1 252616174 JYJZHHNMCLMXQF-UHFFFAOYSA-N 598.458 2.981 30 10 KFEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@@]1(C)O 504683947 MWBJRTBANFUBOX-FOQRHCQVSA-N 762.979 2.701 30 10 KFEE CCCCCCCCNC(=O)c1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 1081168777 ZIKYHQCSKFSCGQ-LJNCTHMASA-N 578.659 2.812 30 10 KFEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N(CC)CC)n3)CC2)o1 1084211494 WEQCDTCQDUBVNY-UHFFFAOYSA-N 606.761 2.973 30 10 KFEE CC1=C[C@@H]2O[C@H]3C[C@H](OC(=O)/C=C/C=C/C(=O)O)[C@@](C)([C@]2(COC(=O)[C@@H]2OCC[C@@H]2C)CC1)[C@@]31CO1 1616183508 ZGZAOYZUEHISIZ-QWQURSJDSA-N 502.560 2.736 30 10 KFEE COC(=O)[C@@H]1O[C@@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 1775953874 KYVGRCQMYCSHFD-SRNYKQFGSA-N 598.582 2.537 30 10 KFEE in-vitro COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874338716 WGIFWTTZQUYMJN-CJEGQJQSSA-N 515.621 2.786 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cnc(O[C@H]4CCOC4)c(Cl)c3)CC2)CC1 1890284579 MOWKDCMTLRFRFS-QHCPKHFHSA-N 505.059 2.553 30 10 KFEE COC(=O)[C@]12C(=O)[C@](C)(O)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C 2040075360 VNBOCIKTDWMWMX-DNVPWFCZSA-N 502.604 2.984 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2267708820 QYLZDTLLXPSHPU-UHFFFAOYSA-N 569.530 2.823 30 10 KFEE CC(C)(C)OC(=O)N1CCSC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267711847 QRYSXHWYPHVJKK-CQSZACIVSA-N 504.505 2.678 30 10 KFEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCON(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282489689 FNBGPCFAZPWIAN-HNNXBMFYSA-N 502.464 2.883 30 10 KFEE Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N 33811854 GYVOZPLTUIDKIH-KEBDBYFISA-N 510.597 2.532 30 10 KFEE CC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](Oc3ccc(C(=O)/C=C/c4ccccc4)cc3)[C@H](OC(C)=O)[C@@H]2CC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 255003816 AQMZWPIEUCVDAU-QTHVQORTSA-N 842.800 2.740 30 10 KFEE C=C(C)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 1082551765 ZCWXWOHTXDJSHI-JEODMRCNSA-N 584.662 2.640 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1863846148 LNRIGHYHPWRZPC-HSZRJFAPSA-N 569.548 2.744 30 10 KFEE CCOC(=O)N1CCN(C(=O)[C@@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782295 GLBGTIMNLMLZNO-UXHICEINSA-N 521.709 2.563 30 10 KFEE N#Cc1nnn(-c2ccc3c[nH]nc3c2)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1870155376 KDIHZQVITRHPLC-HSZRJFAPSA-N 502.494 2.861 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCc1cnc[nH]1 1870585120 NYSGDFMGCNLRNV-UHFFFAOYSA-N 510.620 2.973 30 10 KFEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2267466550 CJTLSDAYAUFYDY-KDURUIRLSA-N 504.389 2.861 30 10 KFEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282588141 SBQMMKHMLNXDLH-QFIPXVFZSA-N 553.513 2.879 30 10 KFEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318436440 GVHLMKNCRSKZMS-LJQANCHMSA-N 510.982 2.535 30 10 KFEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1 20806134 XSQNFSFOQSZGAG-OPEKNORGSA-N 510.605 2.767 30 10 KFEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccncc4)n3)cc2)C1 20837669 IYQLHTSFCPDNNJ-ANDSAHIGSA-N 514.637 2.797 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(OC)c3O)[nH]2)cc1 105379179 BDDMQFKIKBTEJJ-YDZHTSKRSA-N 533.636 2.726 30 10 KFEE Cn1c(=O)c2c(nc(Sc3nnc(N/N=C/c4ccccc4OCc4ccccc4Cl)[nH]3)n2C)n(C)c1=O 105381950 OOXXOMRPCDVPTP-RPPGKUMJSA-N 552.020 2.918 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081506 KLIBEVWIFGOFBC-MOPGFXCFSA-N 504.437 2.695 30 10 KFEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 252676857 XSCLQOYGDJIDGC-XMMPIXPASA-N 543.601 2.626 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)C[C@@H]1C)C2=O 1615823068 BAGTVCNJJAIJMS-CDSOAZMUSA-N 610.063 2.520 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739086 RABQABCFNXKDLW-QFIPXVFZSA-N 518.607 2.935 30 10 KFEE CCOC(=O)CN(C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782136 DMPKXASZABVCSC-YADHBBJMSA-N 514.623 2.913 30 10 KFEE COc1cc(-n2nnc(C#N)c2NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 1870144046 LWQBIGPEGUHNKJ-IBGZPJMESA-N 518.530 2.814 30 10 KFEE N#Cc1ccc(COc2cn(CCN3CCOCC3)c(CN(CCO)Cc3ccccc3)cc2=O)cc1 1870348368 VLFDJCJDOIBEBC-UHFFFAOYSA-N 502.615 2.626 30 10 KFEE COCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874500890 FNUPWWCMBMQEBQ-GZIVZEMBSA-N 510.370 2.785 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@@H](COc3cc(C(N)=O)ccn3)C2)[C@H]1c1ccc(C#N)cc1 1891353148 LOYPOLCWZCHFAL-WVQWTBLQSA-N 521.643 2.763 30 10 KFEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282868684 QZQGYOZJYPHNAP-ZZQXMTQJSA-N 502.464 2.686 30 10 KFEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2296125638 KZBKVFHJASDNOR-QFIPXVFZSA-N 529.590 2.817 30 10 KFEE CN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1CN(S(=O)(=O)c1ccccc1C#N)CC2 34676865 MXWAMYDMZVJELD-UHFFFAOYSA-N 521.622 2.627 30 10 KFEE C[C@](O)(CS(=O)(=O)C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 223778252 JIVLWFDIAJDLLK-VXKWHMMOSA-N 606.501 2.962 30 10 KFEE in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3c(c2)OCCO3)cc1F 1862644902 WDLPVMQOZAKNDB-DEOSSOPVSA-N 512.534 2.906 30 10 KFEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccn2)CC1 1869928427 XLMSAGKEMIOJKY-JOCHJYFZSA-N 521.668 2.771 30 10 KFEE C=CCN(CC=C)c1nc(NC(=O)[C@H]2CC(=O)N(c3c(C)cccc3CC)C2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004775 KVUSTSVLXLBOSY-LEWJYISDSA-N 526.663 2.679 30 10 KFEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cccc(Cl)c3)CC2=O)cc1OC 1870109119 JUWMOOKGBFLVQF-SFHVURJKSA-N 508.966 2.898 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1cccc(C)c1 1874431505 OOAGCGXVLOKXAS-RPPGKUMJSA-N 512.592 2.861 30 10 KFEE Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B2OC(C)(C)C(C)(C)O2)n1 2255826036 JKDQIUIWTPJRQX-UHFFFAOYSA-N 535.451 2.564 30 10 KFEE Cc1nc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2267171966 RAVVILUOKJAGQJ-GOSISDBHSA-N 501.414 2.518 30 10 KFEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282408444 IFTNLSSACGLWJY-GJZGRUSLSA-N 501.480 2.507 30 10 KFEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CCCC1 2282491363 LDQIRHHAXJEOFY-UHFFFAOYSA-N 501.480 2.699 30 10 KFEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282501811 CAALLNQNCXXXIR-WOJBJXKFSA-N 536.481 2.551 30 10 KFEE C[C@H](C[S@@](C)(=O)=NC(=O)c1nn(C)c(Cl)c1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282553146 VIFANKXDLZVVCP-BJKMDYBSSA-N 504.846 2.524 30 10 KFEE CC(C)(C)OC(=O)NC[C@]1(C)CCN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2282840531 OCZKSTUYUNKLGL-NRFANRHFSA-N 501.480 2.509 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2329012602 RKKDJPZYDARCPA-OAHLLOKOSA-N 509.032 2.871 30 10 KFEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 2330949150 VUUGRCJJVUGVPY-KRWDZBQOSA-N 514.520 2.693 30 10 KFEE O=C(CSc1n[nH]c(NN=C2CCCCCC2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20837761 LLICDDDYTICLDQ-UHFFFAOYSA-N 507.642 2.679 30 10 KFEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075827 LPQHZKXDRMGSCR-GDLZYMKVSA-N 565.648 2.773 30 10 KFEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cn1 253562417 DFUHYWNKHYEFAG-ZMOGYAJESA-N 555.646 2.625 30 10 KFEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(OC)c21 254522244 VJYPYJUMCTWQML-UHFFFAOYSA-N 519.645 2.922 30 10 KFEE Cc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084017446 CHQRNPAVGBMIGE-UHFFFAOYSA-N 546.661 2.808 30 10 KFEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc1OC 1084269615 RFHOELAFUKMTGP-UHFFFAOYSA-N 506.386 2.948 30 10 KFEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 1084341931 XWXLRDJLBJZDTG-UHFFFAOYSA-N 542.691 2.898 30 10 KFEE 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](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 1565535810 LOYTWJIBXQKVSE-CVAPQOSDSA-N 668.696 2.532 30 10 KFEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccccc3[N+](=O)[O-])C2=O)cc1 1862852904 GNBSZIHHLFXYBF-UHFFFAOYSA-N 531.506 2.688 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863842774 NCFWWXVABSFYFG-GDLZYMKVSA-N 577.678 2.999 30 10 KFEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1 1870141818 LZPFPCDGGOXFNB-UHFFFAOYSA-N 509.482 2.600 30 10 KFEE CCN1C(=O)N[C@H](CC2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)C1=O 1890990322 IPBYDJSVPLZTOP-PUHATCMVSA-N 511.648 2.521 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)[C@H]1c1ccc(C#N)cc1 1891687638 HVQNDYOWPXVBJJ-FOVJLYNBSA-N 522.583 2.822 30 10 KFEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493233 SAYXYRUPROHWCA-GJZGRUSLSA-N 501.480 2.650 30 10 KFEE CC(C)[C@@H](CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282500809 NWUNGJWVTKPQSH-OAHLLOKOSA-N 503.496 2.801 30 10 KFEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425770 YENZAPKFNUNZLF-UHFFFAOYSA-N 518.661 2.583 30 10 KFEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]2OC(=O)[C@@H](C=C(C)C(=O)c3c(O)c(C)c(O)c4c3C(=O)C=C(NC1=O)C4=O)[C@H](O)[C@H]2C 936069899 OPAMTDKYMHWYPP-DCPLDETASA-N 651.709 2.599 30 10 KFEE in-vitro COC(=O)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084441560 ALPQQGHSVBAIAL-UHFFFAOYSA-N 557.658 2.943 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862677152 ADDQLKOGGQXGTR-JOCHJYFZSA-N 512.515 2.966 30 10 KFEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1 1866649226 VFMAFXOEXDQKTK-NOZRDPDXSA-N 569.636 2.638 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867649011 KTODDIRCHSPBEY-RPWUZVMVSA-N 542.523 2.537 30 10 KFEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC2(CC1)OCCO2 1868783048 OQURMJSRHWSAJS-PMACEKPBSA-N 506.694 2.628 30 10 KFEE COCCN(CCOC)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868795609 MHFMMQDGFGUHTD-DNQXCXABSA-N 512.676 2.874 30 10 KFEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cc(NC(C)=O)ccc3C)CC2=O)cc1 1870151463 XEMQGXYSYQZCPK-GOSISDBHSA-N 515.530 2.574 30 10 KFEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874291643 ZSROXDDMFHWXJI-FOKLQQMPSA-N 515.504 2.692 30 10 KFEE CCCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 1874433893 CLLAEVZGQYIWRE-LSFURLLWSA-N 514.402 2.621 30 10 KFEE COCCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874470001 JNSXBJXRUBORHV-WYMPLXKRSA-N 516.511 2.899 30 10 KFEE CC(C)(C)OC(=O)NCC(C)(C)OCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2295777244 ZYERIXPAEWABPG-UHFFFAOYSA-N 504.480 2.646 30 10 KFEE Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1C=NCCN1CCN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)CC1 2297741213 YJPGSVQOKDDICD-UHFFFAOYSA-N 533.545 2.979 30 10 KFEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461392 KCDXZDXLIDJVEY-GOSISDBHSA-N 592.765 2.606 30 10 KFEE C=CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 36074115 BREUARYPTXHTSA-UHFFFAOYSA-N 515.570 2.858 30 10 KFEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)NCc1ccco1 104031663 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Cc1nc(I)c(I)n1C[C@@](N)(C#N)C1(Br)CC1 2025905702 FCZSDRHXUHWSFD-JTQLQIEISA-N 520.938 2.549 30 10 KFEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2049382460 SGWFFRUVIQXDST-CUQOEXLPSA-N 661.825 2.705 30 10 KFEE C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)C=C/C=C(\C)C(=O)NC(=CC1=O)C2=O 2069535101 AYUNIORJHRXIBJ-VEUQKDJKSA-N 585.698 2.952 30 10 KFEE CC1(C)OB(c2cc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)ccc2F)OC1(C)C 2089784810 OKDWJXUCZGMNLC-UHFFFAOYSA-N 502.373 2.943 30 10 KFEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)n2)OC1(C)C 2232370570 KDVFFOBUOCLRSU-UHFFFAOYSA-N 519.816 2.852 30 10 KFEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2267471300 RMUOCNMVMJGOIL-CQMWEUJXSA-N 508.493 2.747 30 10 KFEE CC(C)(C)OC(=O)NCCN(CC(F)F)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282845753 YTORHRQZEHOLRH-UHFFFAOYSA-N 510.434 2.969 30 10 KFEE 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QLOWHIZXIQXTRC-IISAAMLRSA-N 564.755 2.830 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc(OC)c1OC 104424967 ZDVJUPJYPCFBOD-AUEPDCJTSA-N 583.412 2.799 30 10 KFEE CC(C)N(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)[C@@H]1CCCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)C1 208085798 QPIQFLSZGUCZSX-AZUAARDMSA-N 517.480 2.895 30 10 KFEE COc1ccc(OC[C@@H](O)Cn2c(NN=C(C)c3ccc(Cl)cc3)nc3c2c(=O)nc(O)n3C)cc1 253532033 OYTUANYUGPEYBO-KRWDZBQOSA-N 512.954 2.774 30 10 KFEE COc1cc(C=NNc2cc(N(C)C)nc(N(C)C)n2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 254400851 PDZJIEKNBDVURF-UHFFFAOYSA-N 515.552 2.739 30 10 KFEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 585673302 AATFKWKUMBDKKM-OIZYEGLMSA-N 514.494 2.688 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2N)cc(OC)c1OC 1084242516 KZZXMZJMUJWKIF-KRWDZBQOSA-N 618.742 2.615 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1772721444 GWVKXLARYVJFOL-RUZDIDTESA-N 573.627 2.635 30 10 KFEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC 1870142365 AZANGCHTMHQGIH-UHFFFAOYSA-N 502.281 2.908 30 10 KFEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871097545 LXKAFAPYLCJSIQ-UHFFFAOYSA-N 516.554 2.576 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874338810 YWCFMSPHCFMVPN-YUBWEHNGSA-N 510.576 2.584 30 10 KFEE COC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(OC(C)C)c(OC)c1 1874434246 VOTXHTDNWRCXNQ-GZIVZEMBSA-N 514.402 2.620 30 10 KFEE Cc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)C2)nn1 1890659410 YCDPXJPQABRIMY-AREMUKBSSA-N 530.717 2.927 30 10 KFEE CC(C)(C)OC(=O)N1CC[C@H]([S@](C)(=O)=NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282859158 IRENTQOSGGCMGL-BYLKAPHFSA-N 520.504 2.843 30 10 KFEE COC(=O)CN1C(=O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1ccc(F)cc1 58944456 KOWJWSPTOLFURH-XFMXRJAISA-N 503.552 2.696 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)cc1 105376521 JNODOFPDBXDTEY-SSDVNMTOSA-N 548.607 2.672 30 10 KFEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208075714 MOCVHJLKGXZDIP-AZUAARDMSA-N 517.480 2.610 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1 253568802 LRCJKRGAHAWYND-SSDVNMTOSA-N 577.605 2.875 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862510142 XPBCRMCQXAXZIU-JOCHJYFZSA-N 500.523 2.767 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862695538 GSDOVGZGBSWGTF-HSZRJFAPSA-N 512.559 2.719 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863960708 PUJSIHKGMXVWQL-RUZDIDTESA-N 602.482 2.883 30 10 KFEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 1866909997 VOFYPWGQRWLTDP-GGXMVOPNSA-N 587.702 2.553 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871180501 MHJXCAYXFCTAGH-UHFFFAOYSA-N 502.527 2.898 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCCO)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874208847 QCFHIZZKRUFRHN-FOGHPNEFSA-N 511.604 2.787 30 10 KFEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874471822 YNZIBWADUDSZGA-WYMPLXKRSA-N 516.511 2.899 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247826068 NIOYDLGMYLPFNP-UHFFFAOYSA-N 521.424 2.554 30 10 KFEE CN(C[C@@H](O)CN(C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282844295 BBDZMXFDMYYUOG-CYBMUJFWSA-N 524.898 2.549 30 10 KFEE Cn1nc(Br)c(Br)c1CNC(=O)c1sncc1B1OC(C)(C)C(C)(C)O1 2364442470 FCCLVIHWQNHQIM-UHFFFAOYSA-N 506.029 2.631 30 10 KFEE COC(=O)c1ccc(NC(=O)/C=C2/S/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)N(C)C2=O)cc1 109635883 CDFJOPABTKBABO-UXUULYIRSA-N 505.556 2.986 30 10 KFEE CC(C)[C@H](C(=O)N(OC(=O)[C@@H]1CCC(=O)N1)[C@@H](CC[C@@H](N)Cc1ccccc1)Cc1ccccc1)N1CCCNC1=O 226438726 KYLQUODANUHVAO-UYIZUTNXSA-N 577.726 2.953 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 254874759 RGSCNIHPPHTMHJ-UHFFFAOYSA-N 568.702 2.935 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865221979 PSGDPCGJJXGCLA-VWLOTQADSA-N 515.614 2.577 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1 1868812683 TVCXUKAMPHCYPV-NSOVKSMOSA-N 550.725 2.537 30 10 KFEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCC(N)=O)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639326 KNRYIIYGPWGEQP-LMQFNIOUSA-N 612.768 2.662 30 10 KFEE CCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461143 HYGNWFRMZWCVTE-OKILXGFUSA-N 504.634 2.728 30 10 KFEE O=[N+]([O-])c1cc2c(cc1C=Nn1c(Cc3ccccc3[N+](=O)[O-])nnc1SCCCO)OCCO2 2328515936 CLQQJBNWSPRQNE-UHFFFAOYSA-N 500.493 2.813 30 10 KFEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c2C#N)C1 13374457 BNMKHCIGWTWFLE-GASCZTMLSA-N 502.618 2.575 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3O)n2)cc1 21040494 LYYWMZZYXYJMBD-LVCXCXRVSA-N 503.610 2.764 30 10 KFEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccccc1O 1084238710 PCXOFWSQBKXWSR-UHFFFAOYSA-N 515.621 2.862 30 10 KFEE N#Cc1ccc(C(=O)N2CC[C@H]3OCc4cccc(c4)Oc4ccc(cc4)CCC(=O)N(CCCO)CC(=O)N[C@@H]3C2)cn1 1615697052 WFBKKHMMVQJGRL-LOYHVIPDSA-N 597.672 2.819 30 10 KFEE CN(C)c1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862559156 IRHJXGVMHBZUQM-HSZRJFAPSA-N 506.584 2.761 30 10 KFEE COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1862563345 BAPVUQUOQMPNSV-QHCPKHFHSA-N 523.567 2.712 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1863966840 ZQDCMWLEPVNANM-HSZRJFAPSA-N 541.557 2.921 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864892609 MMKPIBSGIVJTDD-HXUWFJFHSA-N 519.514 2.772 30 10 KFEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)/C=C/c2cc(OC)ccc2OC)cc1 1870152708 HBPRSQSVCRIJEE-NTEUORMPSA-N 517.590 2.880 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231197 DKUXMWAHNZBCIK-UHFFFAOYSA-N 590.666 2.790 30 10 KFEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3CC[C@@H]3NC(=O)OCc3ccccc3)ccc2F)OC1(C)C 2267473490 GTYANRIFLUAERY-SFTDATJTSA-N 504.389 2.861 30 10 KFEE CC(C)(CCCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282844210 ZUNCCGDQJGCSKV-UHFFFAOYSA-N 503.496 2.945 30 10 KFEE Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 2297312745 BSJKVAINJVPLQO-NRFANRHFSA-N 504.678 2.839 30 10 KFEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(NCCc2ccccc2)n(C)c(=O)c1C#N 2314523320 QMCVZFHRIPRROY-KRWDZBQOSA-N 528.681 2.608 30 10 KFEE COc1ccc(CNc2c(C=C3SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)c(C)c(C#N)c(=O)n2C)cc1 2314523453 VRPKBTHBUFIOAS-MRXNPFEDSA-N 544.680 2.574 30 10 KFEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2326183079 IKLQZMFHGQVGLF-UHFFFAOYSA-N 515.592 2.566 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccn3)n2)cc1 21082646 VHZYZLIUEJAMBC-WKZBPUGBSA-N 502.626 2.843 30 10 KFEE CCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 33812558 JZZRKZIVSDTGMY-HMMYKYKNSA-N 503.694 2.818 30 10 KFEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n2)c1 104435187 IQMZMLFDDGLPTK-FBCYGCLPSA-N 518.610 2.825 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)C1C2CC3CC(C2)CC1C3 253578142 XYPAYTOMIWRXBB-NUGSKGIGSA-N 500.541 2.988 30 10 KFEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCC#CCN3CCc4ccccc4C3)cc2)c1 1891805730 IWYZTVXPFILWKB-UHFFFAOYSA-N 503.624 2.965 30 10 KFEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2049382497 VSRSCDHOVWPTLX-DPCYORQOSA-N 838.037 2.771 30 10 KFEE CC1(C)OB(c2ccnc(-n3cnc(I)c3I)c2F)OC1(C)C 2247189357 SKKPRKPFFKKTIB-UHFFFAOYSA-N 540.911 2.915 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)CC1 2267147140 RRDYKLWMEVZLNH-UHFFFAOYSA-N 549.478 2.639 30 10 KFEE CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282497227 NGGUFXOHHIJRGQ-OAHLLOKOSA-N 501.480 2.507 30 10 KFEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459614 LZFFMBFEYYWQMA-MOPGFXCFSA-N 606.792 2.996 30 10 KFEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2329045572 PRWITBKFDABLMP-GOSISDBHSA-N 501.609 2.947 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2329058575 DHADXMIWOWFAKW-INIZCTEOSA-N 505.597 2.653 30 10 KFEE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2360528171 QNZPIJUDJUOKDZ-MRXNPFEDSA-N 502.826 2.516 30 10 KFEE COc1cccc([C@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)c1OC 102512148 REMIPRWEYUCJGU-HHUUSFLGSA-N 520.586 2.722 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1N 253572376 QCLUGIKOQVDOOH-ZNLRHDTNSA-N 531.952 2.647 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 254517256 DVVBXGLXGGTJQR-XMMPIXPASA-N 504.564 2.898 30 10 KFEE 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 504123046 KOSXVWULRPOZFV-CJDCYDHDSA-N 517.663 2.885 30 10 KFEE 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 504123049 KOSXVWULRPOZFV-SAOGRGAQSA-N 517.663 2.885 30 10 KFEE CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O 1083798893 KMMWXQUVSZKIMQ-JMADIOQTSA-N 778.900 2.663 30 10 KFEE CN(C)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1083844897 UEWUBODDVAVUJB-UHFFFAOYSA-N 528.664 2.832 30 10 KFEE COc1ccccc1C1=C(Nc2ccc(S(=O)(=O)NC(C)=O)cc2)C(=O)N(c2ccc(C#N)cc2)C1=O 1863058781 GIEABDHUJKMASZ-UHFFFAOYSA-N 516.535 2.788 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863926491 KLBZMDRHYSYRQV-XMMPIXPASA-N 537.594 2.754 30 10 KFEE N#Cc1ccc(Cn2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870111814 DHQCNDFWDGERPI-DEOSSOPVSA-N 501.506 2.916 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)C1 2255631784 DQRZTGQRNNSNKR-FQEVSTJZSA-N 525.459 2.560 30 10 KFEE COc1ccc(OC)c([C@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296926934 DLRHUVIKHARJPU-NRFANRHFSA-N 501.605 2.921 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(OC)ccc1OC 2325921231 YERABENEYQAYOL-IBGZPJMESA-N 509.588 2.959 30 10 KFEE C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1ccnc2ccc(OC)cc12 2333311023 MSUIGQCAMSHQNO-UXRXWBDZSA-N 712.822 2.728 30 10 KFEE COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)ccc1OCC(=O)O 100844335 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WLIGMYDQNXIBKI-WYMPLXKRSA-N 505.645 2.794 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068452 YZRROXVPBJFCQY-YTTGMZPUSA-N 622.744 2.683 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427712 UCJHKNPPUNNZQL-XMMPIXPASA-N 535.578 2.954 30 10 KFEE COc1ccc(C=NNc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n[nH]2)cc1OCn1cccn1 1084066239 GFYXZYNASILEME-UHFFFAOYSA-N 536.574 2.630 30 10 KFEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 1862612553 MOLCXBJTUYFGKP-QFIPXVFZSA-N 529.933 2.930 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1 1862612595 NNCLHEJOSWSDSH-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855274 MPIUASRYKZOHCQ-HKBQPEDESA-N 681.764 2.892 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N[C@@H](C)c2ccc(CC)cc2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865730557 RXHMHQOHPMJOKO-JTSKRJEESA-N 516.598 2.783 30 10 KFEE Cc1ccccc1OCCCc1nnc(SCC(N)=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874248891 XSRKBINGWQGDFO-DHRITJCHSA-N 512.548 2.737 30 10 KFEE Cc1cc(N2CCCCC2)nc(=NCCNC(=O)[C@@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)[nH]1 1890463424 ARYHSQJYTWXHOW-LOSJGSFVSA-N 521.691 2.691 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)CC1 1890470453 VRGFCWAUABLFPB-URLMMPGGSA-N 551.757 2.600 30 10 KFEE CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 8933335 XEUXHAJJOIHKKB-UHFFFAOYSA-N 507.659 2.941 30 10 KFEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)c1C 102519945 MAXNRGIRISNCPM-FOSWXRMZSA-N 525.602 2.961 30 10 KFEE COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526756442 ZNKYFSOGBMMMLW-OAQYLSRUSA-N 525.495 2.739 30 10 KFEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1084047867 CGYNVNCFHXBTNE-UHFFFAOYSA-N 578.586 2.517 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862425275 UILJIDSSXRCYAY-VOIUYBSRSA-N 532.540 2.644 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CN3C(=O)COc4ccccc4C3=O)sc2c1 1866041247 DOULJRHEYPKLAW-UHFFFAOYSA-N 526.596 2.659 30 10 KFEE CCCCCCCCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871566157 KJOHCUDILQROCE-UHFFFAOYSA-N 515.659 2.959 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@H](C(=O)N3CCSCC3)C2)[C@H]1c1ccc(C#N)cc1 1891416478 XPKPQCVOGLTPDF-WWNPGLIZSA-N 500.690 2.766 30 10 KFEE C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(C)C(=O)NC(=CC1=O)C2=O 2060343220 AYUNIORJHRXIBJ-FAHCOSGDSA-N 585.698 2.952 30 10 KFEE COC(=O)[C@@]12Oc3cc4c(c(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H]1C=C[C@@]2(C4)C(=O)c3cc(C)cc(O)c3C(=O)C2=C1O 2069468865 QDYQTXMOZIGCQB-SLAVHBLRSA-N 572.522 2.947 30 10 KFEE CC1=C(B2OC(C)(C)C(C)(C)O2)CN(S(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)CC1 2108233104 DLCXCENNUDXFQB-XMMPIXPASA-N 506.405 2.994 30 10 KFEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2255628013 BQXQEETXPBNVJD-HXUWFJFHSA-N 525.459 2.560 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCc2nnc(C(C)C)o2)[nH]1 253567812 KMUVXPYHJMQPNZ-OPEKNORGSA-N 523.627 2.726 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)CC1 1866868544 UZOGUXYTBOKTDC-DHIUTWEWSA-N 542.617 2.916 30 10 KFEE COc1ccc(CCN2C(=O)c3ccc(C(=O)NCC(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867494987 MCCLLQWUPZOLBG-VWLOTQADSA-N 510.550 2.953 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCOCC2)cc1 1868794324 BESSPOWZSUBBDY-BJKOFHAPSA-N 524.643 2.536 30 10 KFEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2247936284 YJDJCTILPZYPRV-UHFFFAOYSA-N 547.421 2.705 30 10 KFEE COc1ccccc1[C@H]1C(=C(O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCN1CCOCC1 2296933455 NKRJSKAXEXKITA-VWLOTQADSA-N 502.571 2.943 30 10 KFEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)cc2C)cc(OC)c1O 2330794763 XZTJJLXLXMSXPU-UHFFFAOYSA-N 512.592 2.867 30 10 KFEE C=CCOC(=O)CCCN1C(=O)/C(=C2/SC(=S)N(CCCC(=O)OCC=C)C2=O)SC1=S 102898356 PAOCSQBWXIUQIK-NXVVXOECSA-N 514.672 2.937 30 10 KFEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1 104445240 VTVUEMCFFFAGHD-ZVHZXABRSA-N 545.647 2.783 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081318 PJZFITNPEFDCKE-MOPGFXCFSA-N 503.453 2.728 30 10 KFEE CON[N+](=O)CC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 585088953 QAATXPSOZODTAE-QHCPKHFHSA-N 512.524 2.989 30 10 KFEE C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(=N)O)[C@H](OC)/C=C/C=C(\C)C(=O)NC(=CC1=O)C2=O 888084578 AYUNIORJHRXIBJ-JXLOGIOMSA-N 585.698 2.952 30 10 KFEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc(OC)c1 1084258072 OJMYMZCQXAVZLR-UHFFFAOYSA-N 503.497 2.621 30 10 KFEE COc1ccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 1084397827 XLUCLXZFJIRJMC-UHFFFAOYSA-N 505.608 2.982 30 10 KFEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O 1616149834 OSDVNRJELRKKGM-KFHRAPCXSA-N 678.728 2.919 30 10 KFEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3cc(OC)c(O)c(OC)c3)CC2=O)cc1 1874198376 YSPNJFDAPGNPAF-HSOLMKNUSA-N 527.603 2.887 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(F)cc1 1874432029 KPDIUOHWYMVIBQ-KBKYJPHKSA-N 516.555 2.692 30 10 KFEE N#CC1CN(S(=O)(=O)Nc2cc(Br)c(I)c(Br)c2)C1 2108335823 XVUYVMNLAZDADR-UHFFFAOYSA-N 520.972 2.928 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2243417029 LDSDCIDWOKOYSQ-UHFFFAOYSA-N 526.465 2.590 30 10 KFEE Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 2296091147 AAHFQEFVAXVDAV-HSZRJFAPSA-N 505.531 2.695 30 10 KFEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4cccc5ccccc45)n3)CC2)o1 20905507 TWQCZNPSUSDDIA-AFUMVMLFSA-N 505.608 2.786 30 10 KFEE CN(C)c1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)nc(ON=C2CCCCC2)n1 59366820 SOWQNHRETBMTIL-UHFFFAOYSA-N 512.936 2.709 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882427 UJVSDABXVZQKTM-ORVZPOCUSA-N 592.626 2.832 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N 1084615429 VZTCMMJZKBHWHG-QGZVFWFLSA-N 518.651 2.968 30 10 KFEE COc1ccc(OC)c(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863380952 RVHKUCDMOOTKFD-UHFFFAOYSA-N 532.578 2.658 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)c1 1863865508 NNASSXTVRZCGLQ-RUZDIDTESA-N 550.589 2.935 30 10 KFEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4cc(OC)c(OC)c(OC)c4c3=O)sc2c1 1866458828 NYWBTHCVSYUBII-UHFFFAOYSA-N 530.584 2.880 30 10 KFEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(N3CCN(c4ccccc4Cl)CC3)ncnc21 1873562795 TZCSDNQDJQPTCY-UHFFFAOYSA-N 508.026 2.935 30 10 KFEE CCc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874222760 BFHDUPAZHGFKCR-VULFUBBASA-N 526.575 2.991 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1C[C@](F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282882525 NBLWSGSQOPRACM-QCKZDCLWSA-N 504.455 2.969 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1C(=O)O 2325917082 ZXECWWRDHFMMSR-FQEVSTJZSA-N 520.615 2.993 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327806910 CFDPXAMEBOFFBZ-KRWDZBQOSA-N 532.667 2.958 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 33812420 WZFOSJCWVXMUGQ-XSFVSMFZSA-N 523.640 2.568 30 10 KFEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4cc(O)c(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O 936070065 DGGZCXUXASNDAC-HECODREWSA-N 844.270 2.804 30 10 KFEE in-vitro CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)c(O)c1 1084471519 RUTAPPKAZLBVBU-UHFFFAOYSA-N 511.612 2.679 30 10 KFEE COc1nc(N2C[C@H]3C(=O)N(C)C(=NC(=O)OC(C)(C)C)N[C@@]3(c3cc(F)ccc3F)C2)nc(C)c1F 1088513912 GLKMIOYWDXLTAQ-IZHWHUGBSA-N 520.512 2.895 30 10 KFEE COc1cc(C=NNC(N)=S)ccc1Oc1nc(=Nc2ccc(C)cc2Br)nc(N2CCOCC2)[nH]1 1565517958 IGXLFPZZDYZBST-UHFFFAOYSA-N 573.477 2.913 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1 1862612594 NNCLHEJOSWSDSH-FQEVSTJZSA-N 501.333 2.935 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863941963 SXFYRZZSBCNAMO-QHCPKHFHSA-N 554.577 2.844 30 10 KFEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870156917 IEERLIHVKNLWOO-XMMPIXPASA-N 519.521 2.943 30 10 KFEE COC(=O)COc1cn(CCCN2CCOCC2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870263371 CCEWVGKOQAEUTP-UHFFFAOYSA-N 500.621 2.607 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(Br)cc2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870727871 WQWZJIIVQOZYNC-UHFFFAOYSA-N 503.397 2.512 30 10 KFEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1 2255629651 ZJABVVMTVWSNEV-UHFFFAOYSA-N 537.467 2.637 30 10 KFEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](C#N)C1 2282316329 AXYFNZBNAZQRSX-CYBMUJFWSA-N 517.866 2.834 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325917421 PXTPYRPTRCVBTK-LJQANCHMSA-N 508.604 2.706 30 10 KFEE C[C@@](O)(C#Cc1ccccc1)CN[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O 105474630 VDIARZRQLQYWJJ-FXAWDEMLSA-N 591.183 2.989 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 215684412 PBUZLWFZMGODJX-CTNGQTDRSA-N 531.507 3.000 30 10 KFEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 248339207 SISANBSHFFAJKB-HODNJDMFSA-N 518.603 2.567 30 10 KFEE biogenic C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 254615348 IZVWEBZHKMVWBE-DEOSSOPVSA-N 504.564 2.898 30 10 KFEE 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(=O)O)C(=O)O 504736099 RFYYZFMOXYYAOI-XIZVYSRPSA-N 575.655 2.576 30 10 KFEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)CC1 526695492 QBMRSMRQIBCUSG-UHFFFAOYSA-N 545.713 2.837 30 10 KFEE CC(=O)O[C@@H](C)[C@H]1[C@]23O[C@@]2(C(=O)C[C@@]1(C)O)[C@@H](O)c1c(ccc(-c2ccc4c(c2O)C(=O)c2c(O)cc(C)c(C(C)=O)c2C4=O)c1O)C3=O 1078928913 JJRMFXHFOOMZIG-SRAWNIRQSA-N 670.623 2.786 30 10 KFEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)cc3)n2)cc1 1084004753 HIXDFUXNUVQFNW-AWEZNQCLSA-N 503.610 2.764 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084438840 PTOBXLLVXDOHNA-UHFFFAOYSA-N 624.753 2.610 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1 1084502609 OKVMEFXXOYFYNG-UHFFFAOYSA-N 600.665 2.586 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157847 WTPPNHXTEGMKDS-SANMLTNESA-N 562.600 2.824 30 10 KFEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 1858673066 FVNAFOYCOSTVAY-UHFFFAOYSA-N 524.471 2.815 30 10 KFEE CCCCCCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1861512628 ILDMLCUVDVXMCO-URXFXBBRSA-N 506.603 2.930 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1F 1862643715 UAJKVGYYINDTIQ-QHCPKHFHSA-N 500.523 2.762 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)C(C)(C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867690816 BGGOUWNITQUPBB-NRFANRHFSA-N 519.023 2.559 30 10 KFEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)CNC(=O)c1ccc(Cl)cc1Cl 1870105236 HSXGLPFWDVBGEJ-UHFFFAOYSA-N 532.300 2.648 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc(OCC)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871148740 QCOMPHBAWRWVQG-UHFFFAOYSA-N 512.588 2.710 30 10 KFEE C=CCNC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(C)C(=O)NC(=CC1=O)C2=O 2080651945 AYUNIORJHRXIBJ-NFEYGVNYSA-N 585.698 2.952 30 10 KFEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282305447 YZYSZOLIZOFPHT-GJZGRUSLSA-N 518.532 2.985 30 10 KFEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C 2296926927 DAQVHXOTYAVCJO-RUZDIDTESA-N 555.628 2.969 30 10 KFEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 2671545 QRHPRJOIGNXCIC-DLBLZJNESA-N 506.580 2.990 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075736 PVSMNYRZYSIPEI-PMERELPUSA-N 597.690 2.623 30 10 KFEE C=CCn1c(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)n(CC=C)c(=S)[nH]c2=O)c(=O)[nH]c1=S 101351625 IBVVJLYJPXBCQX-UHFFFAOYSA-N 501.546 2.997 30 10 KFEE CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 169320685 XVTMRUKLMXPAKO-RXUUKHTDSA-N 813.979 2.767 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1OC 1863845122 OUTZCQYNMOATIF-DEOSSOPVSA-N 566.588 2.870 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863965201 NTIAWPRTSCNVPV-HXUWFJFHSA-N 562.373 2.982 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894430 KQQXWQJVKAQVEZ-FQEVSTJZSA-N 504.503 2.506 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCCCC)c(OC)c1 1865728577 HSRVHXPCFJXSCG-OAQYLSRUSA-N 524.618 2.557 30 10 KFEE CCOC(=O)CN(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782133 DMPKXASZABVCSC-FCHUYYIVSA-N 514.623 2.913 30 10 KFEE CC(=O)Nc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCO)c1 1871230665 FAMOYPSPNBISQW-UHFFFAOYSA-N 521.599 2.850 30 10 KFEE CC(=O)NCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1871252587 JFLGGGDDJRQOKL-UHFFFAOYSA-N 514.630 2.799 30 10 KFEE COc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1Br 1873527005 HAUVIDHKVGTPAY-MDIIPYEWSA-N 520.203 2.583 30 10 KFEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCc2ccc(OC)c(OC)c2)nnc1SCC(N)=O 1874218999 PVEQNYAKLVAEFM-LGJNPRDNSA-N 515.592 2.566 30 10 KFEE CC(C)(C)OC(=O)NC[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282488132 AVBAEMYOLMEJJT-BYLKAPHFSA-N 520.504 2.749 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C 2296136158 RVPZLTINXYTTCV-NRFANRHFSA-N 546.418 2.935 30 10 KFEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318436439 GVHLMKNCRSKZMS-IBGZPJMESA-N 510.982 2.535 30 10 KFEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329021933 CWJPUQWEEIQJSS-LJQANCHMSA-N 509.636 2.952 30 10 KFEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075615 JMVQDAWHPPXGHU-YTTGMZPUSA-N 622.744 2.683 30 10 KFEE COc1cccc([C@@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)c1OC 102512155 REMIPRWEYUCJGU-KXNAUXDSSA-N 520.586 2.722 30 10 KFEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2O)cc1 108473812 BVDWOAPOABTRBJ-LIONHTAISA-N 526.563 2.911 30 10 KFEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N 1084430054 RJMCJXFGLWZPLP-UHFFFAOYSA-N 521.357 2.848 30 10 KFEE N=c1nc(Sc2ccc(C=NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])ss1 1084433466 BDYUPFWIRCAMPD-UHFFFAOYSA-N 624.708 2.984 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865228035 VZHCVZKFXVQFCT-XMMPIXPASA-N 519.577 2.972 30 10 KFEE CCCCOCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CC(O)C1 1870324164 XPYPNNXGDZAKRR-UHFFFAOYSA-N 514.648 2.671 30 10 KFEE Cc1c(B2OC(C)(C)C(C)(C)O2)cc(CN2CCNCC2)cc1N1CCN(C(=O)OC(C)(C)C)CC1 1887520153 CKSXXEVALHGPSS-UHFFFAOYSA-N 500.493 2.757 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)[C@H]1c1ccc(C#N)cc1 1892275530 YTGURKPBSHLKFD-PKTZIBPZSA-N 501.605 2.776 30 10 KFEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1 2247837178 OHYGEIIXGIOCII-UHFFFAOYSA-N 512.416 2.913 30 10 KFEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2267149511 NUVOVGZGYCDKHH-UHFFFAOYSA-N 540.470 2.826 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267710340 SVAVDAYNALAFFO-UHFFFAOYSA-N 569.530 2.991 30 10 KFEE CCC(CC)(CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282506157 OACPTDRGDAMKDH-UHFFFAOYSA-N 503.496 2.945 30 10 KFEE CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)c2ccccc21 2296266096 WNEKVDXVBROIAH-MUUNZHRXSA-N 505.571 2.742 30 10 KFEE CCOc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326863180 PKEJONLVILFGND-UHFFFAOYSA-N 501.521 2.902 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2C(F)(F)F)cc1OC 2331129241 OGHXNMJGXQPBEL-UHFFFAOYSA-N 516.546 2.793 30 10 KFEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C 2362081583 QUVLFBRXMIVECG-HNNXBMFYSA-N 503.496 2.801 30 10 KFEE C=CCN1C(=O)/C(=N\NC(=S)Nc2cc(C)ccc2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037217 HTWYAFIFSKMTMK-ROMGYVFFSA-N 513.645 2.548 30 10 KFEE CC/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccccc1 104441635 VADRCCMQRAEGBT-SZXQPVLSSA-N 542.691 2.698 30 10 KFEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)s1 104460094 ADYDWXAUGWEOTD-LCRYFQBLSA-N 553.696 2.937 30 10 KFEE CCCCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(C(C)=O)CC1 1870524643 BYHXUWANUAXCMS-UHFFFAOYSA-N 506.688 2.795 30 10 KFEE CC(C)N1C(=O)CS[C@H](C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)[C@@H]1c1ccc(C#N)cc1 1891073356 MXFZAERTUXWNEG-PBXQCXKZSA-N 520.611 2.645 30 10 KFEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267702136 BGOMXMWZBLAYLG-OSAQELSMSA-N 504.867 2.987 30 10 KFEE CCC(=O)O[C@]1(C(=O)COS(C)(=O)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 77273191 LJIXIWVFIFXMTE-SOMXGXJRSA-N 526.623 2.841 30 10 KFEE in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC(=O)O)cc4)c(=O)n32)cc1 254399754 JHUNXXMPLNWFAX-RUZDIDTESA-N 534.590 2.827 30 10 KFEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 704293719 AFAAENCKEHUNDE-UHFFFAOYSA-N 512.437 2.728 30 10 KFEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cn1 1084022152 JBDJEGFMIZBLLY-UHFFFAOYSA-N 519.657 2.522 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862486884 NIYJKBFIABDXHJ-RUZDIDTESA-N 510.587 2.939 30 10 KFEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862579362 WBULTFZILIDZPJ-JOCHJYFZSA-N 514.487 2.998 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 1863845836 FKGIPBPJNFXZBC-RUZDIDTESA-N 566.588 2.901 30 10 KFEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863939181 NUGPNWIWQGRXJV-XMMPIXPASA-N 550.589 2.950 30 10 KFEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868794249 ALKATDQHSXUKGL-JWQCQUIFSA-N 543.697 2.891 30 10 KFEE C=CCN1C(=O)NC(=O)C(=Cc2cc(I)cc(I)c2OC)C1=O 2297461702 IRDDFRDTAGGAMZ-UHFFFAOYSA-N 538.079 2.552 30 10 KFEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 2329020419 YWUDZJSHEBLSJG-GOSISDBHSA-N 526.619 2.903 30 10 KFEE COc1cccc(CNC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)c1OC 20909357 WLZXJUZUEKARMV-OPEKNORGSA-N 516.580 2.702 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCc3cccc(Cl)c3)n2N)cc(OC)c1OC 20919564 MATHBLIDDODCCO-OPEKNORGSA-N 505.988 2.526 30 10 KFEE CCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994160 KVTHZFBSQNIBEB-UEIZDATPSA-N 601.751 2.902 30 10 KFEE CCOCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)s1 253578984 ZAMLKHUGNNOCKM-DNTJNYDQSA-N 540.653 2.945 30 10 KFEE Cc1cc(C)nc(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)n1 526653904 VVONRFUGQCJZFI-UHFFFAOYSA-N 506.569 2.602 30 10 KFEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc4c[nH]nc4c3)C2=O)n1 526695447 YHDVYKXBHAHNTH-UHFFFAOYSA-N 537.609 2.936 30 10 KFEE 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]3C(=O)C[C@]21C)C(=O)O 1565537034 DVUSJQMNNVHDRK-TWGVFNAGSA-N 559.656 2.546 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227456 JUGZUEIGUDNBQX-DEOSSOPVSA-N 519.577 2.972 30 10 KFEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869929891 OYSSFDBPLDRUQJ-QHCPKHFHSA-N 537.573 2.733 30 10 KFEE C=CCN(CC=C)c1nc(=NC[C@@H](O)c2ccc(Cl)cc2)nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]1 1871509238 OFQMBOSVDYJOOM-HXUWFJFHSA-N 516.027 2.662 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874335471 QFEHXXJQVYLZHH-PYGAFPFSSA-N 502.641 2.862 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874337948 LVKKKWQVDZODND-CRUCUMJDSA-N 513.605 2.770 30 10 KFEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874338796 YKBLWBVGWHEYRO-MQEPLNOPSA-N 514.593 2.980 30 10 KFEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)NC(=O)OC(C)(C)C 2267374658 VEKDEIHEMRIHMB-WAJSEHEASA-N 508.493 2.747 30 10 KFEE NC(=O)CSc1nnc(Cc2ccc(Br)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325926884 BKNFMGSJAWCCGK-UHFFFAOYSA-N 533.364 2.770 30 10 KFEE COC[C@@H]1OC(=O)/C(=C/N[C@H](Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@H]34)[C@]21C 604377338 WGWZWGOVZXLJKU-UBCVXFPTSA-N 692.762 2.887 30 10 KFEE biogenic C=C[C@]1(C)CC(=O)[C@]2(O)[C@](C)(O1)[C@H](OC(=O)NCCNC(=O)CCc1ccc(O)c(I)c1)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]12C 606512999 BROZLMFTKXRQLW-DUFWXACHSA-N 728.621 2.742 30 10 KFEE COc1ccc(OCCNC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1 1858977063 ICUCEHVEIHXRED-UHFFFAOYSA-N 522.583 2.606 30 10 KFEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858604 KTINTZMMTVBOSZ-GDLZYMKVSA-N 579.694 2.879 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863929058 TVPOLKLZPZHPEA-DEOSSOPVSA-N 567.620 2.763 30 10 KFEE CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867695418 WWKJFLIMFNTMQK-FCHUYYIVSA-N 519.023 2.559 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(O)CC2)cc1 1868795008 HRMJDEFAMQPFTE-DQEYMECFSA-N 538.670 2.661 30 10 KFEE COc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1O 1874208470 GPBHBHZAPMPBKX-YMSFFTPVSA-N 511.604 2.874 30 10 KFEE COCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874502731 WTRUNIZRSYYEMP-AUEPDCJTSA-N 509.504 2.927 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(NCCN3CCOCC3)ncnc21 1875227695 KGVBCMPYXQUNFR-UHFFFAOYSA-N 510.042 2.977 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cc1 1892277911 DUTYCZITBCKOJW-QHCPKHFHSA-N 541.630 2.992 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@](C)(=O)CCNC(=O)OC(C)(C)C 2267703608 YKMOKBQFPQSJKJ-HKBQPEDESA-N 508.493 2.667 30 10 KFEE CCOc1cc(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2328988824 WFTMQEKBNUIKAW-GOSISDBHSA-N 502.641 2.949 30 10 KFEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2329045573 PRWITBKFDABLMP-SFHVURJKSA-N 501.609 2.947 30 10 KFEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1N 104456836 FTRGVRATVHZALB-BMAFUFKNSA-N 588.764 2.984 30 10 KFEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865558 LEGLUCVAFZFMBR-KRWDZBQOSA-N 504.437 2.697 30 10 KFEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(I)cc2)[nH]1 253562561 DKNZGNRKSGPRSQ-SRZZPIQSSA-N 554.418 2.782 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254861675 DBVMRKZFACBHDR-UHFFFAOYSA-N 546.696 2.678 30 10 KFEE CO[C@@H]1O[C@@H](CSC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 1857788715 SUWLYPYIWFRCEW-LNRXMEIDSA-N 530.642 2.802 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862689498 RZQYTJBOMJTPEW-HSZRJFAPSA-N 524.551 2.575 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)c1 1862702036 SDWMMTSRFDBIBY-JOCHJYFZSA-N 522.535 2.819 30 10 KFEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862745601 NAMWWXVGQCWULB-QFIPXVFZSA-N 507.499 2.972 30 10 KFEE O=C(CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874447208 VUUGRCJJVUGVPY-SCWWFSKWSA-N 514.520 2.693 30 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KFEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc2c(c1)OCO2 253566103 INPZHIMBRJPHHF-AWQFTUOYSA-N 500.453 2.917 30 10 KFEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)cc(OC)c1OC 1084415579 RIOQVLNDPPSQRJ-UHFFFAOYSA-N 503.497 2.621 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 1863846522 UOYKJWIPLOMELL-AREMUKBSSA-N 580.615 2.943 30 10 KFEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863938399 XAEBSICXUYXBJO-SANMLTNESA-N 539.629 2.642 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)CC1 1891306135 XXPIOTNWEOPUAH-VWLOTQADSA-N 589.766 2.656 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N=[S@@](C)(=O)CCNC(=O)OC(C)(C)C 2282496342 ZDGRSIYFZYKFLT-YTTGMZPUSA-N 502.464 2.605 30 10 KFEE COC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296931353 GNFNRUNLILKCRG-DEOSSOPVSA-N 518.570 2.573 30 10 KFEE 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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(=O)CCC 97974801 VSVGCPKEFVFBTE-RZLJUDETSA-N 531.731 2.706 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N 253576517 VYDHDWQDOIDYJR-DHRITJCHSA-N 535.594 2.637 30 10 KFEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(CCO)c4C)[nH]3)cc2)cc1 253578220 YBOPHVNGPOIDBA-VULFUBBASA-N 583.700 2.896 30 10 KFEE CCc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)s1 253579431 ZQBWHRPSULCSAW-SSDVNMTOSA-N 511.641 2.956 30 10 KFEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C=NO)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1O 1081167916 PEPJAXXSCUKYOD-XEIZZFTISA-N 563.688 2.694 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cccc(Cl)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084334540 HUFURMGZLGGGAF-UHFFFAOYSA-N 536.039 2.656 30 10 KFEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1862675992 XZZHAHLKCUTACR-JOCHJYFZSA-N 512.515 2.705 30 10 KFEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863964483 YCFORRPHOJXCCB-QHCPKHFHSA-N 583.575 2.786 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322653 RDCKXHBOSSRBEF-QGZVFWFLSA-N 501.465 2.654 30 10 KFEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCCCC)c(OC)c1 1865728576 HSRVHXPCFJXSCG-NRFANRHFSA-N 524.618 2.557 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867608369 YSFZMVDEHSEROF-ZEQRLZLVSA-N 506.584 2.794 30 10 KFEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874219847 HMHYOZSFHYIXDF-VULFUBBASA-N 515.592 2.784 30 10 KFEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874226820 FJWVAJZBSTYSOY-LGJNPRDNSA-N 513.576 2.907 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874335234 KHPJDBLVOGVYHB-YTIGJDNKSA-N 518.640 2.568 30 10 KFEE CC1(C)OB(c2cc(C(=O)NC3CC4(C3)[C@H](NC(=O)OCc3ccccc3)C4(F)F)[nH]n2)OC1(C)C 2282556217 DZSLKYJQZUOTBR-PELQFQBLSA-N 502.327 2.531 30 10 KFEE CN(CCOCCNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282831151 FZDWTHHPTAYSJQ-UHFFFAOYSA-N 524.898 2.863 30 10 KFEE CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@]21OC(=O)C(C)C 252505037 ILMVSYUTBLQVNQ-DUTUVSIVSA-N 518.647 2.734 30 10 KFEE biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863849409 IPTOEHDSYPJITB-SANMLTNESA-N 625.612 2.852 30 10 KFEE C[C@H]1CN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C[C@@H](C)O1 1870349363 KZOMSUDLFCRFDP-BGYRXZFFSA-N 522.627 2.604 30 10 KFEE CCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)C(=O)N(C)C4=O)C2)CC1 1872932926 HOBKVIIZGAUEQF-FQEVSTJZSA-N 510.635 2.981 30 10 KFEE Cc1ccc(-c2ccc(=O)n([C@H](C)C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n2)cc1 1890551228 SQALTAHOVGGNTQ-RUZDIDTESA-N 519.690 2.817 30 10 KFEE Cc1sc(C)c(S(=O)(=O)N=[S@](C)(=O)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282874846 HAYSMBFTXWSOAS-JGCGQSQUSA-N 522.520 2.975 30 10 KFEE C[C@@H](C#CC(=O)O)NC(=O)c1cc(I)cc(I)c1I 2341138301 QPJLAYLEOHUDEO-LURJTMIESA-N 594.912 2.707 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101075782 SNFMLJRONIWCKQ-LJAQVGFWSA-N 568.696 2.768 30 10 KFEE C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H]([C@H](OC(C)=O)[C@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@H]1OC(C)=O 257442213 IBZKZJFIBDPMSV-WCOVKDSDSA-N 578.655 2.654 30 10 KFEE biogenic C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 1614466873 ZNPMAJFFZNNVII-LIQKZASCSA-N 500.592 2.730 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1Br 1862613307 XWSAULYNAOFUSN-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 1874431221 GUYFRPYMQADKAS-RPPGKUMJSA-N 512.592 2.812 30 10 KFEE Cn1nc(C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)cc1B1OC(C)(C)C(C)(C)O1 2282625511 WJNXRRGGZPONDS-UHFFFAOYSA-N 500.380 2.590 30 10 KFEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccccn1 20835771 ZYZNBIZFEYBBEB-MFKUBSTISA-N 500.610 2.551 30 10 KFEE COC(=O)CN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O 33769782 VQOHTZGQQDULML-IUXPMGMMSA-N 500.305 2.974 30 10 KFEE Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 100992235 DFBOXADHTXRBMR-PXLXIMEGSA-N 575.720 2.521 30 10 KFEE COc1cc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3F)n(Cc3ccc4c(c3)OCO4)c2=O)cc(OC)c1OC 102963235 JYBXDFFREAVNTQ-ANTXTBJHSA-N 589.601 2.993 30 10 KFEE CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@H]1/C=C/c1ccccc1 197674380 YYESEHPWKDQTGT-PRYNSFAJSA-N 529.574 2.658 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N(C)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077465 UDIWJIIOJDCDHE-PMACEKPBSA-N 517.480 2.752 30 10 KFEE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O 261505093 UZQBOFAUUTZOQE-PGJJATARSA-N 525.683 2.513 30 10 KFEE COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565535900 WSRHHQCMLAXXNM-OKFPPUPMSA-N 615.720 2.848 30 10 KFEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(OCC)cc1 1870852905 LVXGWQSQPXNGGF-UHFFFAOYSA-N 503.563 2.539 30 10 KFEE Cc1nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc(-n2cccn2)n1 1891084841 OTLBSZWSYBKNOB-CLJLJLNGSA-N 530.658 2.585 30 10 KFEE COC(=O)[C@@H]1C[C@@H](Oc2nccc(B3OC(C)(C)C(C)(C)O3)c2F)CN1C(=O)OCc1ccccc1 2280712972 KDCCGCWCMQHKCY-MJGOQNOKSA-N 500.332 2.851 30 10 KFEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)CC1=O 2327849711 RZQKEBRVSQFERZ-INIZCTEOSA-N 512.592 2.687 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882059 SVQMGPYUYMOUIY-PNZYDNNZSA-N 534.590 2.907 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc(OC)c1OC 104460357 WHFXSUACRBEKSV-RWPZCVJISA-N 618.742 2.806 30 10 KFEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)[nH]2)CC1 253565946 IJHLQDBUXMETND-LQKURTRISA-N 550.689 2.591 30 10 KFEE CCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)s1 1084433464 AMKUDVCXFMOQCJ-UHFFFAOYSA-N 525.598 2.958 30 10 KFEE 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]3c1ccc3c(c1)OCCO3)C2=O 1615243834 ROFWQNMKABGVIJ-IVHDNYLOSA-N 622.030 2.960 30 10 KFEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)ccc1F 1862503473 YHDGPMFCAJMRKV-QFIPXVFZSA-N 512.515 2.971 30 10 KFEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1 1862612211 DESSQTGZJPKGIH-HXUWFJFHSA-N 501.333 2.935 30 10 KFEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](C(=O)Nc3ccccc3C#N)c3ccccc3)c2)CC1 1866593884 OBAFLTWVBCIKHO-RUZDIDTESA-N 517.611 2.604 30 10 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NKBRZIAPDWENAH-DHRITJCHSA-N 560.710 2.511 30 10 KFEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)cc(Br)c1O 109242105 TXKCQMADKJIOFA-PGGKNCGUSA-N 517.315 2.533 30 10 KFEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)c1 526749410 WKXLZRBKXFXVMT-HSZRJFAPSA-N 540.550 2.848 30 10 KFEE CCOC(=O)[C@@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccccc1 575122075 XCHGLPYETUMHLR-DUOVIKOCSA-N 516.616 2.926 30 10 KFEE C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=C[C@@H](OC(C)=O)[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C 1078030476 SDZRWUKZFQQKKV-UVTUPSHWSA-N 507.627 2.917 30 10 KFEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 1083985457 RDSWPHQPKUCOFW-UHFFFAOYSA-N 507.330 2.545 30 10 KFEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863939179 NTMVIHHUMBXHCO-SANMLTNESA-N 553.612 2.753 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224608 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N/C(=N/O)c1c(Br)cccc1-n1cnc(I)c1I 302383734 FAPDRKJWACJHLW-UHFFFAOYSA-N 532.905 2.939 30 10 KFEE CCc1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)o1 1083936622 SMNGPYMRSUNIBS-UHFFFAOYSA-N 560.232 2.835 30 10 KFEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862612274 FWNGFXOTWBVWPU-DEOSSOPVSA-N 510.543 2.970 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226224 NKQSNLSTOCKCAM-KRWDZBQOSA-N 535.523 2.999 30 10 KFEE CCN1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784431 WUVDADGZYKAMDR-ZEQRLZLVSA-N 509.676 2.622 30 10 KFEE COCCN(CCOC)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868795569 MFSGYSWWZCSXFK-IZZNHLLZSA-N 570.712 2.799 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN(CCO)CCCC)cc2=O)nc1C 1870323084 GXIBIHVJJGDXND-UHFFFAOYSA-N 518.636 2.754 30 10 KFEE C=CCn1cc(OCC(=O)NC2CCCCC2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870492317 RGLFSOBQVZJSRA-UHFFFAOYSA-N 522.646 2.909 30 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CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068551 UBWFQJDODDQEKW-LJAQVGFWSA-N 567.664 2.997 30 10 KFEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc(OC)c1 253561007 BNVXYXHGYMKGLV-AWQFTUOYSA-N 502.469 2.815 30 10 KFEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)C(C)C)o1 253569365 MFSJSYSWZSRUKN-DNTJNYDQSA-N 518.516 2.542 30 10 KFEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cn1 253579012 ZBUYZPOIDVEMKO-LSFURLLWSA-N 527.665 2.695 30 10 KFEE CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(OC(C)=O)c4ccccc43)c(=O)n2[C@@H]1/C=C/c1ccccc1 254297956 YYESEHPWKDQTGT-CPECCAFDSA-N 529.574 2.658 30 10 KFEE COc1ccc(NC(=O)COc2ccc(C=NNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2OC)cc1 254491832 OZKDHWJLZNSNMI-UHFFFAOYSA-N 529.531 2.723 30 10 KFEE COC(=O)[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 575416993 HRLLMEXRAURVBG-JEGVPDGASA-N 684.647 2.736 30 10 KFEE CCOC(=O)c1ccc(N=C2S[C@H](C(=O)NCCc3ccc(OC)c(OC)c3)CC(=O)N2CC(=O)OC)cc1 1083923279 VJOGTABCZMBDIH-QFIPXVFZSA-N 557.625 2.734 30 10 KFEE COc1cccc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)c1O 1084494979 JIKMUSCVLDDNEI-UHFFFAOYSA-N 534.609 2.531 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1863971225 XEXWOXFKUMVPSJ-XMMPIXPASA-N 541.557 2.811 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865225052 DPKYHYKDIJIRPT-LJQANCHMSA-N 542.518 2.879 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(N3CCN(C(C)=O)CC3)ncnc21 1873561817 ZZUSASRWGMCSEE-UHFFFAOYSA-N 508.026 2.902 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874209337 BISHSTPFWARIES-LZKBWWOWSA-N 537.602 2.909 30 10 KFEE COc1cc(CCC(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc(OC)c1OC 1890543405 CIDUOUNSQVDGQP-UHFFFAOYSA-N 501.668 2.682 30 10 KFEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282497774 UUODEIPIQVUBSG-BAJJSZBSSA-N 522.520 2.888 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c(CO)nc4ccccc43)C(=O)[C@@]12C 2297591205 FZQHPIKTERZTHN-NDEPHWFRSA-N 517.538 2.700 30 10 KFEE O=C(Oc1cccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)c1)c1ccco1 2322659934 HZVSNUWXKKDMPQ-AWEZNQCLSA-N 521.349 2.624 30 10 KFEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1 102552444 PTGPYULQEYAFIO-LAFOYAEKSA-N 523.405 2.768 30 10 KFEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104454281 YRBCVECYJKRKCK-LFVJCYFKSA-N 529.648 2.701 30 10 KFEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C 248339212 SISANBSHFFAJKB-SLWXBCSASA-N 518.603 2.567 30 10 KFEE biogenic C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504363694 KURRBQDJFMJEPP-JOWYXOQTSA-N 597.705 2.883 30 10 KFEE COC(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)c1 1859002653 JGFZUENNWOLUAW-UHFFFAOYSA-N 506.540 2.828 30 10 KFEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862612275 FWNGFXOTWBVWPU-XMMPIXPASA-N 510.543 2.970 30 10 KFEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccn2)CC1 1869928054 OJFXVSQJJCLJDP-QHCPKHFHSA-N 514.611 2.562 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCCO)cn1C[C@@H](c1ccccc1)N1CCCC1 1870358668 GXXMYDQJDSMNPA-SANMLTNESA-N 508.663 2.737 30 10 KFEE C[C@H]1C[C@@H](NC(=O)C(F)(F)F)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282311569 KBYPMRYHPQGVNK-QWRGUYRKSA-N 516.800 2.921 30 10 KFEE CC(C)(C)OC(=O)N1[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)COC1(C)C 2282348589 NCZDEJHDIBPBOL-CQSZACIVSA-N 502.464 2.698 30 10 KFEE C=CCOC(=O)N[C@H](CCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O)C(=O)O 1616000748 WKXUTSPTUBMQHU-YADHBBJMSA-N 527.599 2.868 30 10 KFEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862465522 DJZWASWQIUEVKN-FQEVSTJZSA-N 508.449 2.844 30 10 KFEE COc1cccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862591851 PNBJPERGJGBEMH-QHCPKHFHSA-N 508.552 2.869 30 10 KFEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862758776 CIPKBIAEMWDQBG-QHCPKHFHSA-N 511.531 2.913 30 10 KFEE CCCC[C@@H](NC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866908147 FKXAZBKOBJXKNP-CLJLJLNGSA-N 537.686 2.795 30 10 KFEE C=CCN(CC=C)c1nc(=NCCCCCO)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871704237 VVHCYCWFKBBPSK-UHFFFAOYSA-N 510.687 2.862 30 10 KFEE CC1(C)OB(c2ccc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2164486852 IHWYEWYSIBHMPN-DEOSSOPVSA-N 520.363 2.891 30 10 KFEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1occc1B1OC(C)(C)C(C)(C)O1 2243422036 WDCYBXLYRVXVMA-UHFFFAOYSA-N 509.409 2.727 30 10 KFEE COC1(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OCc2ccccc2)C1 2282409801 SDOGNESHUBTZLA-UHFFFAOYSA-N 536.481 2.753 30 10 KFEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282839630 GXKDMGZLHDRDCH-CVEARBPZSA-N 518.532 2.818 30 10 KFEE CC1(C)OB(c2cc(-n3cnc(I)c3I)ncc2F)OC1(C)C 2304844312 XOIWCZSGPAFZEA-UHFFFAOYSA-N 540.911 2.915 30 10 KFEE CN([C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2369651987 HSFRMNCSJPOXCA-HZPDHXFCSA-N 504.455 2.766 30 10 KFEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068430 CJTXWWMWWUNTPM-JGCGQSQUSA-N 622.744 2.683 30 10 KFEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102731022 BIQHZXRXILYCCW-ULWNEYHBSA-N 524.570 2.619 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254489231 COYJLIKTQABEEY-XMMPIXPASA-N 534.590 2.907 30 10 KFEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(CC(=O)OC)cc2)C1=O 526697087 UMDGECVZHYWVAL-UHFFFAOYSA-N 538.626 2.758 30 10 KFEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=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(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H]1OC 575338451 DMUAPQTXSSNEDD-ZCNIPELMSA-N 813.979 2.767 30 10 KFEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cccc(O)c3)n2N)sc2c1CCC2 1084521865 CLXGKTIFGJIQJI-UHFFFAOYSA-N 515.621 2.991 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(S(N)(=O)=O)cc3O)C[C@H]1C)C2=O 1615243629 MKHHXRNUOLLKEU-ZQJOYCHOSA-N 508.936 2.629 30 10 KFEE N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)sc2c1CCC2 1858630948 SXTFKSPWCBEZOG-UHFFFAOYSA-N 509.451 2.816 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1863848785 UTBKLKUXNASPKZ-XMMPIXPASA-N 542.585 2.727 30 10 KFEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1cc(Br)c(O)c(OC)c1 1864293514 PCWXBDYBXZUDQT-LLVKDONJSA-N 503.275 2.912 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CN3CCN(CC)CC3)cc2=O)nc1C 1870323480 SXYNWIDRVXSKFO-UHFFFAOYSA-N 517.652 2.521 30 10 KFEE Cc1cc(CN(C)S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2137609455 ZOYHXNQQOCKBQQ-UHFFFAOYSA-N 518.466 2.804 30 10 KFEE C[C@H]1[C@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282839658 HDHFIODRBPSJSZ-CMPLNLGQSA-N 516.800 2.921 30 10 KFEE CCOc1cc(/C=N/Nc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)ccc1O 59039882 NHWVIGULZRCADU-DHRITJCHSA-N 500.581 2.823 30 10 KFEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCCC2 104460292 OUMFZAYXHKXIQV-KBKYJPHKSA-N 575.673 2.921 30 10 KFEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OCC)cc3)n2)cc1 1084135635 HMRZBPXDGSCESY-UHFFFAOYSA-N 503.610 2.678 30 10 KFEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc([N+](=O)[O-])cc3)n2)cc1 1084279320 MABVKIZEDNSVPZ-UHFFFAOYSA-N 532.608 2.967 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c(C)c1 1084535578 JGRIQIAXGVMVPM-UHFFFAOYSA-N 501.569 2.512 30 10 KFEE 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Cc1cc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)sc1B1OC(C)(C)C(C)(C)O1 2255749256 QHYVEFBOMRTREA-UHFFFAOYSA-N 506.455 2.999 30 10 KFEE COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296135778 AFTDNBKGIQVZAS-BXKMTCNYSA-N 506.555 2.551 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCC(=O)Nc3ccccn3)C(=O)C[C@H]1C)C2=O 2297633211 HKSHNZCUGBJMKF-SHZVTRLKSA-N 513.934 2.746 30 10 KFEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(CCOC)nnc2SCCCO)cc1OC 2331305142 UPVPDDDPIDMDKC-UHFFFAOYSA-N 507.657 2.860 30 10 KFEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068527 DPYLAIWEOBWDHF-YTTGMZPUSA-N 622.744 2.683 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]2)c([N+](=O)[O-])cc1O 104811751 ULRMNEOROYMHRX-LSFURLLWSA-N 533.523 2.630 30 10 KFEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254866870 UVRZOKIXKFQLOA-INIZCTEOSA-N 534.685 2.698 30 10 KFEE 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CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2328980277 PJICLUMEPCALSP-SFHVURJKSA-N 502.641 2.862 30 10 KFEE CCCOC(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331007400 SQAWGPCUEQGKHQ-OAQYLSRUSA-N 533.651 2.777 30 10 KFEE COc1cc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1 32911265 NYFAHAWDSBFYJY-XYGWBWBKSA-N 508.571 2.970 30 10 KFEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(I)c1 252597892 CVRFRVCPWAHFHD-UHFFFAOYSA-N 645.458 2.823 30 10 KFEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)c1ccc(Br)cc1 253572871 QSAZUJXKSZLXIV-DNTJNYDQSA-N 521.313 2.992 30 10 KFEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3O)n2N)c(C)c1 1084411627 OOURTXGLUSLHLL-UHFFFAOYSA-N 506.386 2.954 30 10 KFEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccncc3)n2)cc1 1084517134 LZQAGPWIEGNBNT-UHFFFAOYSA-N 502.626 2.797 30 10 KFEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O 1614472770 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KFEE CCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 39769518 QEGCZNSRBXIKAU-DEDYPNTBSA-N 523.640 2.661 30 10 KFEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc(F)cc1 104441959 AJWZYCLPDXZYJT-JVWAILMASA-N 547.638 2.922 30 10 KFEE CC#CCN1C(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)=N[C@@H]2[C@H]1C(=O)N(Cc1nc(C)c3ccccc3n1)C(=O)N2C 1857523195 JSLGGIYGTGGKIL-YNJKOYDBSA-N 574.686 2.711 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1863962545 GHUHHVZOSKSINM-OAQYLSRUSA-N 538.494 2.929 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 1863968164 ZQYBKNPBMBGRQN-AREMUKBSSA-N 577.594 2.859 30 10 KFEE CSCC[C@@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867791733 GPVVDEUZKGZXTR-NHCUHLMSSA-N 511.604 2.972 30 10 KFEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874201096 RRCLOEHZFXIBOL-SWKNLOBNSA-N 526.531 2.568 30 10 KFEE CCc1nc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2282016719 BBNJBLIFIXLTPS-SFHVURJKSA-N 515.441 2.772 30 10 KFEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282509322 JDHOPLOIQFQBGT-HUUCEWRRSA-N 501.480 2.507 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1C(F)F 2282881613 AAAAEJHLSVBENF-JSGCOSHPSA-N 508.418 2.826 30 10 KFEE CCN1CCN(c2c(C=C3SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314426144 MXGSNXJQJUWACT-QGZVFWFLSA-N 501.678 2.570 30 10 KFEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331248874 YNZIBWADUDSZGA-UHFFFAOYSA-N 516.511 2.899 30 10 KFEE CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1 44157008 KIJLRIARMCGDJZ-YSWCBTLJSA-N 637.863 2.876 30 10 KFEE CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)[C@@]2(NS(=O)(=O)c1nnc(N)s1)C(F)(F)F 100681720 RLSJUAOINDJJOD-GOSISDBHSA-N 519.502 2.529 30 10 KFEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100995503 QSYGNPPNCGKHMO-WOJGMQOQSA-N 532.644 2.504 30 10 KFEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C[C@@H](O)[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]12C 248339210 SISANBSHFFAJKB-JGGKBJNYSA-N 518.603 2.567 30 10 KFEE biogenic CCc1nnc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(CC)CC)[nH]2)o1 253575873 VDHJBKDTTBNOEU-LGJNPRDNSA-N 537.654 2.945 30 10 KFEE COc1ccc(O)c(C=NN=C(NN=Cc2cc(OC)ccc2O)NN=Cc2cc(OC)ccc2O)c1 254624582 NEWALAHUBXETOF-UHFFFAOYSA-N 506.519 2.767 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1863963393 URKWEGHTMZAYHA-OAQYLSRUSA-N 538.494 2.929 30 10 KFEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cc1 1867484521 KZHMBPPHLKXKSR-XATISFHKSA-N 556.550 2.925 30 10 KFEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCOC)CCOC)nn1-c1ccc(OC)cc1 1870074339 QEVYBOLOMZLPDA-UHFFFAOYSA-N 511.579 2.957 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)OC(C)C)cn2CCN2CCOCC2)c(C#N)c(C)c1C 1870275272 PAKVNHNOICHLBO-UHFFFAOYSA-N 514.648 2.995 30 10 KFEE COc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n2)cc1 1890658461 ZTMHZOPEIBQYTN-DEOSSOPVSA-N 535.689 2.517 30 10 KFEE CC[C@H](CN(CC)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282837203 SMMPXKNHMODLIL-OAHLLOKOSA-N 503.496 2.897 30 10 KFEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2327829827 DAYZHLRNTAJZLU-SFHVURJKSA-N 500.625 2.680 30 10 KFEE CC/C(C)=N/Oc1nc(NC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(N(C)C)n1 105408466 UIDCGTQOUPIBAK-YCPBAFNGSA-N 520.450 2.540 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254386284 XJDZTQIZFNCFAA-HSZRJFAPSA-N 519.535 2.798 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 254615349 IZVWEBZHKMVWBE-XMMPIXPASA-N 504.564 2.898 30 10 KFEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575628043 VIFTZZJMKVTVOI-BCTOSQDXSA-N 771.813 2.689 30 10 KFEE N#C[C@H]1CN(C(=O)c2cc(I)cc(I)c2I)CCO1 701296139 BYJRXFBISKAKMX-QMMMGPOBSA-N 593.928 2.865 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862612654 PAKLYGTWDMHQHO-JOCHJYFZSA-N 530.961 2.736 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN(CCO)CCCC)cc2=O)nc1C 1870323460 SAHVNGIKJPBZJL-UHFFFAOYSA-N 506.625 2.588 30 10 KFEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874201150 SPSTWQHWSLVBIF-ROCQKPIASA-N 525.587 2.972 30 10 KFEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)c1 1892235146 RXKHQBLWZNFEKD-KNQAVFIVSA-N 513.576 2.722 30 10 KFEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 1892260189 YNTKNUBPIYZJTF-QFIPXVFZSA-N 527.603 2.745 30 10 KFEE 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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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255195055 ANDZVSZQVVZFCT-QQIJCRMXSA-N 780.993 2.738 30 10 KFEE O=C1C=C2O[C@H](c3ccc(O)cc3)[C@]3(O)C(=O)c4c(O)cc(O)cc4O[C@@]23C2=C1C[C@@H](O)[C@@H](c1ccc(O)cc1)O2 605705597 JTLAASAWWOBQSW-NKVQCDOHSA-N 558.495 2.569 30 10 KFEE Nn1c(NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccccc1Br 1084104618 ISCXCXVNGOFVHC-UHFFFAOYSA-N 507.330 2.545 30 10 KFEE COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1084604161 ZVVAYTOFZHRPHZ-UHFFFAOYSA-N 575.721 2.826 30 10 KFEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cc21 1858634901 FRVKZQOASRUHEC-KRWDZBQOSA-N 504.008 2.829 30 10 KFEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783966 VBFCPQRPGHXOHG-DENIHFKCSA-N 523.659 2.603 30 10 KFEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(C/C=C/c2ccccc2)CC1 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CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862636507 IYLSKKNEOIXJKL-XMMPIXPASA-N 510.543 2.733 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871370 JFGAPKIBDKHLIU-GDLZYMKVSA-N 637.711 2.841 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CC 1864320906 CRYJBROFXVTCPT-HSZRJFAPSA-N 509.651 2.953 30 10 KFEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)c(OC)c1 1865722992 FLSKGNJUTXVSCJ-FQEVSTJZSA-N 514.623 2.663 30 10 KFEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866801435 XLHROWCTZBZNPM-QHCPKHFHSA-N 537.594 2.811 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868610416 AZOTXQNNTQSXKJ-RUZDIDTESA-N 520.605 2.915 30 10 KFEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccccn2)c(C#N)c(C)c1C 1870236270 YYECTSTUHFHRAD-UHFFFAOYSA-N 507.616 2.653 30 10 KFEE Cc1cc(S(=O)(=O)N=[S@@]2(=O)CC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282834911 OBARAKLEYRSNDB-BAJJSZBSSA-N 520.504 2.809 30 10 KFEE COc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1OC 2296924027 NHWUUBKOZXSMDD-VWLOTQADSA-N 532.597 2.952 30 10 KFEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1C 2362482843 JLGMRYFLPWZDQQ-JOCHJYFZSA-N 553.513 2.879 30 10 KFEE Cc1c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 100992777 AXNYUBQMBMPLJO-RCCKNPSSSA-N 537.667 2.958 30 10 KFEE CCC(=O)Oc1ccc([C@@H]2C3=C(c4ccccc4C3=O)N(C(=O)CC)c3c2c(=O)n(C)c(=O)n3C)cc1OC 103818671 CSLRLTSNSZCKJR-JOCHJYFZSA-N 529.549 2.904 30 10 KFEE COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)c1 526696214 ROZXXLCHWIOBFI-KRWDZBQOSA-N 506.584 2.938 30 10 KFEE Cc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCCCC4)n3)CC2)o1 1084140447 TZTNACSOIYKYTD-UHFFFAOYSA-N 604.745 2.863 30 10 KFEE 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)NCc1cccnc1 1565537244 OSYJQPDGJSDHNJ-BHICWFEBSA-N 552.668 2.824 30 10 KFEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862637014 SPHUMNFLKYWTNH-GOSISDBHSA-N 506.305 2.853 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H]3C[C@H](O)CN3C(=O)c3ccccc3)sc2c1 1866204743 OIZMRAYZMHTNEN-GHTZIAJQSA-N 526.640 2.873 30 10 KFEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868781904 BVJMLOKABQJTBN-RPBOFIJWSA-N 559.696 2.597 30 10 KFEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869927911 HVCSULVHOQKZOQ-VWLOTQADSA-N 571.659 2.891 30 10 KFEE CC[C@H](C)[C@H](C(=O)Nc1c(C#N)nnn1-c1cc(OC)c(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O 1870156782 CRUFUGOOLOLQDE-LHSJRXKWSA-N 518.530 2.814 30 10 KFEE CCOc1c(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874210467 UYUGAMQJVBWBRC-LZKBWWOWSA-N 508.604 2.661 30 10 KFEE O=C(O)CCN(O)C(=O)c1cc(I)cc(I)c1I 2044974472 VNALSORQUBCJSF-UHFFFAOYSA-N 586.889 2.807 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)cc2F)OC1(C)C 2267703074 PYAWEJVQHWMOFY-LEWJYISDSA-N 504.389 2.861 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2272031057 FEQTURWCXZYGRK-UHFFFAOYSA-N 546.474 2.967 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1C[C@@](F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282491252 NBLWSGSQOPRACM-HNSKJHPRSA-N 504.455 2.969 30 10 KFEE Cc1c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cnn1-c1ccccc1 2297060441 YNFLYEVMEIAIMI-DEOSSOPVSA-N 517.542 2.843 30 10 KFEE Cc1c(C(=O)OCCOc2ccccc2)sc2ncn([C@@H](C)C(=O)Nc3c(C#N)cnn3C)c(=O)c12 16893254 GUYZVRCZOJZIAQ-HNNXBMFYSA-N 506.544 2.807 30 10 KFEE C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)C2(C)C 68045216 NFWOGWGZMVSGJL-GQXQAHOZSA-N 712.933 2.929 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882408 BCOHVHTYAXYBEP-QARYAGPDSA-N 564.616 2.916 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[nH]2)c([N+](=O)[O-])cc1O 104811898 BSFCUBBEDMCROP-YSURURNPSA-N 543.562 2.567 30 10 KFEE COc1ccccc1NC(=O)COc1ccc(C=NNc2ncc(F)c(N3CCOCC3)n2)cc1OC 254818670 CMTQUVDJSFNZFJ-UHFFFAOYSA-N 510.526 2.933 30 10 KFEE COC(=O)[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)CC(=O)/C=C/c3ccc(O)c(OC)c3)cc2OC)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 575416996 HRLLMEXRAURVBG-ZDQHRWOUSA-N 684.647 2.736 30 10 KFEE CCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 826678951 MZYBPBHMBBLFDT-MRXNPFEDSA-N 505.647 2.811 30 10 KFEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)cc1 1083929423 JPHNGYWOLPFLOA-UHFFFAOYSA-N 583.700 2.896 30 10 KFEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1N 1084175700 DAJOUEYJRIQZEX-UHFFFAOYSA-N 574.737 2.738 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 1862692076 CIZXSXJUWBLNBK-HSZRJFAPSA-N 524.551 2.835 30 10 KFEE C=CCn1c(C(=O)NCc2ccc(OC)c(OC)c2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873596408 VLVSMTVURMFHMT-UHFFFAOYSA-N 508.579 2.843 30 10 KFEE COc1cc(Br)cc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(N)=O)c1O 1874344204 BFMDDDUMVBBAHX-FOKLQQMPSA-N 506.382 2.836 30 10 KFEE CCCOC(=O)CSc1nnc(CCC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874509478 FBGJFXDNFXAZAR-KOEQRZSOSA-N 505.641 2.878 30 10 KFEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)CC2)CC1 1890979663 YTFXPRTUSUOURH-JWQCQUIFSA-N 544.762 2.615 30 10 KFEE CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164488710 XZJXDMGBXFZSDO-VWLOTQADSA-N 516.400 2.776 30 10 KFEE CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)cc1 2297746588 VXXWNMHHBQTPPC-LJAQVGFWSA-N 519.598 2.750 30 10 KFEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075603 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COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)ccc1OC(C)C 1874433486 NJTUGIQQPFXKOO-YSURURNPSA-N 503.610 2.780 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1891074656 YSMKYQIJMZTYMN-MHZLTWQESA-N 565.180 2.920 30 10 KFEE N#Cc1ccnc(O[C@H]2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)C2)c1 1891128216 RULYIAATWXLESK-AZUAARDMSA-N 519.421 2.939 30 10 KFEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCN(c3ncccc3C#N)CC2)OCC(=O)N1C1CCCCC1 1892174807 HQRWLCQUDSIQOK-FTJBHMTQSA-N 503.603 2.912 30 10 KFEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)NC3CCCCC3)C(=O)[C@]12C 2297590984 JBRVELUVZGVLQF-HHHXNRCGSA-N 511.575 2.790 30 10 KFEE C=CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC(=O)NCc3ccc4c(c3)OCO4)[C@H](O)CC[C@H]2[C@]1(C)CO 4236573 DRPSLYNXJKCNAD-YWBXUMBASA-N 502.608 2.888 30 10 KFEE biogenic COC(=O)[C@]12Oc3cc(C)c(-c4ccc(O)c5c4O[C@]4(C(=O)OC)C(=C(O)C[C@H](C)[C@H]4OC(C)=O)C5=O)c(O)c3C(=O)C1=C(O)CC[C@H]2O 257715333 YUNGLUVSQVBKQB-GCTLEXJPSA-N 680.615 2.797 30 10 KFEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862182108 PDPFXTZJUYJFLS-WIOPSUGQSA-N 519.598 2.850 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc2c(c1)OCCO2 1862471398 LQJGNVXVQWCTBV-FQEVSTJZSA-N 501.333 2.935 30 10 KFEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1862575888 HWPLKPNSMWIBAW-RUZDIDTESA-N 525.602 2.875 30 10 KFEE CCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 1866875513 BSRIBPBFKYHUOS-UXHICEINSA-N 503.650 2.596 30 10 KFEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCC(N3CCN(C)CC3)CC2)C(=O)Nc2cccc(C#N)c2)cc1 1867283551 YRBREOQPXZXTRI-SKGNGKIFSA-N 531.657 2.956 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)Cc1ccc(N2CCOCC2)cc1 1868803673 JJNHDOQGKIFAPU-MHZLTWQESA-N 505.615 2.919 30 10 KFEE N#Cc1ncccc1OC1CN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)C1 1891995405 NJLPWNROFOUEDF-LJQANCHMSA-N 505.394 2.549 30 10 KFEE CCOc1ccc([C@@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296926994 IQIZFNZEUCEMHR-HSZRJFAPSA-N 511.575 2.571 30 10 KFEE CCn1c(N2C[C@@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462373 RPEXBOMBQXQBDU-HLLBOEOZSA-N 534.729 2.919 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 1810840 PLECVCQHPRJNJO-LWUPDDLQSA-N 534.590 2.907 30 10 KFEE COc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OCC(N)=O 1614474222 CDBQAJWSBDFBFY-SPKLFRPFSA-N 570.982 2.711 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862677777 GEDVYAAGJAKUKI-OAQYLSRUSA-N 510.499 2.950 30 10 KFEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868608230 NPNNBHWEAQVDRW-VWLOTQADSA-N 502.615 2.776 30 10 KFEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783968 VBFCPQRPGHXOHG-SIKLNZKXSA-N 523.659 2.603 30 10 KFEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068409 SCIDGMLNQPGMQI-WRONEBCDSA-N 565.648 2.749 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCc3cccc(C(F)(F)F)c3)n2N)cc(OC)c1OC 104459797 HRRYVFJTEDNPLB-IPBVOBEMSA-N 539.540 2.891 30 10 KFEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1 1083971797 BKERQGWCJKLLGC-HNNXBMFYSA-N 545.695 2.752 30 10 KFEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n2N)cn1 1084025830 TYZYWIWWDYRJNE-UHFFFAOYSA-N 529.586 2.722 30 10 KFEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCC[C@H](C)C2)n[nH]1 1084286274 JKPVIXCRXXKNMA-SFHVURJKSA-N 523.667 2.932 30 10 KFEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cn1 1084648237 SXQXSHSQONYTEL-UHFFFAOYSA-N 519.657 2.836 30 10 KFEE C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](NC(=S)N[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1ccnc2ccc(OC)cc12 1857790251 MSUIGQCAMSHQNO-KBKXKDDSSA-N 712.822 2.728 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1862678554 OFBWCRQQEXSYJB-NRFANRHFSA-N 510.499 2.950 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862695539 GSDOVGZGBSWGTF-QHCPKHFHSA-N 512.559 2.719 30 10 KFEE C#CCNC(=O)[C@H](C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865890679 HOGARINDLYWPRP-YFKPBYRVSA-N 759.845 2.839 30 10 KFEE CCCOc1c(OC)cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OC 1873527449 ZXMMKMAZHSBOIT-GGPGUOJZSA-N 529.413 2.617 30 10 KFEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874272249 CFDPXAMEBOFFBZ-ROCQKPIASA-N 532.667 2.958 30 10 KFEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(Cc4nnnn4-c4ccc(OCC)cc4)CC3)n[nH]2)c1C 1891876069 RVVXONJTAOSDQX-UHFFFAOYSA-N 530.637 2.799 30 10 KFEE CC(C)(C)OC(=O)N[C@H](CS(C)(=O)=O)C(=O)Nc1cc(Cl)ccc1B1OC(C)(C)C(C)(C)O1 2360641194 RBOSLACCLPCALT-MRXNPFEDSA-N 502.826 2.516 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F 2369652473 NGFPITQXMSBDGW-GJZGRUSLSA-N 504.455 2.934 30 10 KFEE COC(=O)c1ccc(/C=N/Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)cc1 20905849 NGROCLQTXJIQNU-BRJLIKDPSA-N 510.576 2.732 30 10 KFEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068469 XHTFKQLJSLMGOG-PMERELPUSA-N 580.707 2.912 30 10 KFEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 215690748 ANMLUKXOXUBVPQ-ROUUACIJSA-N 515.464 2.506 30 10 KFEE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 605694991 MUFPWPNSUYHVFS-XYWKZLDCSA-N 502.604 2.840 30 10 KFEE in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854791 CKNQWOLBSSEZSP-SSEXGKCCSA-N 625.719 2.724 30 10 KFEE N#Cc1nnn(-c2ccc(Br)cc2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155346 IMCZENVAOOZHDC-UHFFFAOYSA-N 524.291 2.825 30 10 KFEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3C[C@H](C)O[C@H](C)C3)cc2=O)nc1C 1870323380 OKSIEJNDKPVCAX-IYBDPMFKSA-N 504.609 2.603 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)ccc2OC)cn1CCN1CCOCC1 1870424186 DCFSKTFKPBAQCW-UHFFFAOYSA-N 510.635 2.689 30 10 KFEE COc1ccc(CN2C(=O)CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1890458284 MCWKXJXGHQGVLH-MUUNZHRXSA-N 524.706 2.613 30 10 KFEE CN([C@@H](CNC(=O)OC(C)(C)C)C1CC1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282835863 ZCUUEINPOMDAIK-INIZCTEOSA-N 501.480 2.507 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282860597 CVXUYNXAXQGKHU-CYBMUJFWSA-N 508.418 2.970 30 10 KFEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282860598 CVXUYNXAXQGKHU-ZDUSSCGKSA-N 508.418 2.970 30 10 KFEE CC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC(C)=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 2297730387 AVSOCPWJWLVCAL-KHYSCQSSSA-N 716.777 2.605 30 10 KFEE COc1cccc([C@@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 103110970 JNNSNMFNWPOWAY-GOBJLOIFSA-N 501.605 2.921 30 10 KFEE COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103999710 CJFDEOMSEUMLKX-NEMSTITPSA-N 538.597 2.790 30 10 KFEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1OC 254399112 QRHPRJOIGNXCIC-DEOSSOPVSA-N 506.580 2.990 30 10 KFEE 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(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1 257675754 YJLKXWCZWJGUAN-XKZYZAEZSA-N 754.782 2.593 30 10 KFEE C=C1C[C@]23C[C@H](O)[C@]4(O)[C@@]5(C)C[C@H](O)C[C@]46[C@@H]([C@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)[C@H]36)N(C)C5 936070145 PISLVTVZMHAKFK-CXDHDKMYSA-N 541.685 2.522 30 10 KFEE in-vitro CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2CC(=O)OC)cc1 1084457712 RKRNDZSOGQBHEG-GOSISDBHSA-N 513.528 2.695 30 10 KFEE 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2.604 30 10 KFEE CCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN(CCOC)CCOC 1870544912 QUXGGAPNHKSABH-DEOSSOPVSA-N 509.688 2.978 30 10 KFEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)CC2)CC1 1891918836 OPQSNFHGRSVWIF-UHFFFAOYSA-N 577.122 2.830 30 10 KFEE O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)c1ccc2c(c1)OCCO2 102702797 DPDGPEHYIAUAIG-FEYWKWKCSA-N 509.515 2.510 30 10 KFEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 104446626 MSQCIQJCMCMPRP-LGJNPRDNSA-N 565.685 2.945 30 10 KFEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCC(N)=O)s3)[nH]2)c(C)nn1-c1ccccc1 253571215 ORMXNCWOAWRHPG-OPEKNORGSA-N 600.760 2.751 30 10 KFEE CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/C(=O)C[C@@H](O)CC(=O)O 504073237 HXXKNUFYUQDYDK-GNISGLHKSA-N 537.610 2.751 30 10 KFEE in-vitro C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)C[C@@H](O)[C@H]1O[C@@H](CC=O)O[C@H](C)C=O 605692899 VJSSODJBZSXINO-LWPGSSFPSA-N 648.790 3.000 30 10 KFEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cc(-c4nnn(CC(=O)O)n4)ccc3O)C[C@@H]1C)C2=O 1615245926 JXYAZFXPIZBWSD-JPQMIFPKSA-N 555.931 2.720 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2Cl)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862439677 DBXLLILUTKMHLB-HXUWFJFHSA-N 501.879 2.734 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1862693416 KRGVOBOLEUPMGH-NRFANRHFSA-N 502.951 2.973 30 10 KFEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc2c(c1)OCO2 1871036713 YVBVWJSPWAFDRQ-UHFFFAOYSA-N 512.544 2.944 30 10 KFEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@H]4NC(=O)OCc3ccccc3)c(F)c2)OC1(C)C 2282326040 MYGQGTFIFZVXGS-AGHHOFFYSA-N 516.400 2.813 30 10 KFEE CC(C)(C)OC(=O)NC[C@H]1C[C@](F)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282335098 KUXMNTNZSJFLAT-QCKZDCLWSA-N 504.455 2.969 30 10 KFEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282506233 PGYMCMKFSPRZHP-INIZCTEOSA-N 549.402 2.719 30 10 KFEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CCCO2)ccc1OCC(=O)N(CC)CC 2330972200 STGWEGWTIQZJLG-LJQANCHMSA-N 519.624 2.923 30 10 KFEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2359281906 OZQXOYJBUFZTER-ACIOBRDBSA-N 512.437 2.815 30 10 KFEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NCCN(C)C)C(C)C)C2=O 35971610 LDDHZNPJEQLEIZ-RTWAWAEBSA-N 507.557 2.756 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]1 253564073 GCZCGKGMBKKRET-UVHMKAGCSA-N 533.618 2.948 30 10 KFEE CCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 255967947 CUDHGRIZNLIHBG-TYBIZVFLSA-N 799.996 2.977 30 10 KFEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)c1 526749733 MRTSLPJENSQSRF-JOCHJYFZSA-N 510.524 2.840 30 10 KFEE CC(=O)Oc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526755641 GPOYZLAEMVVWMF-QFIPXVFZSA-N 537.506 2.950 30 10 KFEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC[C@@H](CO)C2)cc1 1868794783 GIOOAPCSEYNQJP-RZFJZAQRSA-N 552.697 2.908 30 10 KFEE CCOc1ccccc1OCC(=O)Nc1c(C#N)nnn1-c1ccc(C(=O)NCCN(CC)CC)cc1 1870144413 BTCHLWPQCHCUMI-UHFFFAOYSA-N 505.579 2.627 30 10 KFEE Cc1cc(S(=O)(=O)N=[S@@](C)(=O)CCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2267707733 WSHCSHYLOQOAFG-HKBQPEDESA-N 508.493 2.667 30 10 KFEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1C(F)F 2282344175 UNIBRPMEHHTDLP-JSGCOSHPSA-N 508.418 2.826 30 10 KFEE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282408447 IFTNLSSACGLWJY-HUUCEWRRSA-N 501.480 2.507 30 10 KFEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282868683 QZQGYOZJYPHNAP-YPSMLTEGSA-N 502.464 2.686 30 10 KFEE COc1cccc([C@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 2296935827 JNNSNMFNWPOWAY-FQEVSTJZSA-N 501.605 2.921 30 10 KFEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCc1nc(O)c2ccccc2n1 2330778114 CZDJLJMMCUJODM-UHFFFAOYSA-N 523.575 2.763 30 10 KFEE CNC(=O)[C@]12C[C@@H]1[C@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@@H](O)[C@H]2O 2333109904 LYLLLJJYBWLGHW-CHFRPDPVSA-N 564.980 2.799 30 10 KFEE CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 103916878 XAEAXPBQCCBZPS-IUKMQXEJSA-N 524.570 2.619 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208074537 NWCPRHOFYXIAHF-IBGZPJMESA-N 503.453 2.728 30 10 KFEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)c1 526715152 PUNRFZAUDHSAQM-QFIPXVFZSA-N 510.524 2.840 30 10 KFEE COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)C=C(C)[C@@H](OC(=N)O)[C@H](OC)CCC=C(C)C(=O)NC(=C(O)C1=O)C2=O 958322909 BKZZKHOQQRRSTK-DIPPVDBQSA-N 578.659 2.932 30 10 KFEE biogenic CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 1084074994 LRCJKRGAHAWYND-UHFFFAOYSA-N 577.605 2.875 30 10 KFEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 1084447038 DAXLLCBXVBGPRF-UHFFFAOYSA-N 548.633 2.500 30 10 KFEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)sc2c1CCCC2 1084555312 JEPDZGXLZQLVDM-UHFFFAOYSA-N 546.679 2.904 30 10 KFEE CCCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)s1 1084584027 NZDMWTAOFIZYIG-UHFFFAOYSA-N 553.696 2.938 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863866464 CUYZROJFBFCRFO-DEOSSOPVSA-N 581.559 2.801 30 10 KFEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(COc3ncccc3C#N)CC2)cc1 1892082240 SXJWQZFRPRTQGM-DEOSSOPVSA-N 525.631 2.772 30 10 KFEE COc1cc([C@@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296079626 RZCFMXLXFLVIKR-HXUWFJFHSA-N 517.604 2.540 30 10 KFEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1 2297746495 UORNTBAUOBRXIQ-IBGZPJMESA-N 523.405 2.768 30 10 KFEE Cc1c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457589 QOXWAPIGKAJIRK-UHFFFAOYSA-N 537.667 2.564 30 10 KFEE COc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1O 2325923533 GPBHBHZAPMPBKX-IBGZPJMESA-N 511.604 2.874 30 10 KFEE Cc1cc(N/N=C2\C=CC(=O)C(C(=O)O)=C2)ccc1-c1ccc(N/N=c2\c(=O)cc/c(=N\Nc3ccc(S(=O)(=O)O)cc3)c2=O)cc1C 204940042 JWOPXACXZBJZHN-QQEJCJJDSA-N 666.672 2.587 30 10 KFEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21 254872976 FHYDNGRBLLVAHO-IAGOWNOFSA-N 529.640 2.892 30 10 KFEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc([N+](=O)[O-])c1O 1084027851 WEILCFGLPVXBJQ-UHFFFAOYSA-N 537.356 2.554 30 10 KFEE O=C(CSc1n[nH]c(NN=Cc2cc(Cl)cc(Cl)c2O)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084196916 OETMSYGNJAGFNF-UHFFFAOYSA-N 506.331 2.878 30 10 KFEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862594795 WIFXUIOHRSIZON-OAQYLSRUSA-N 509.496 2.726 30 10 KFEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1OC 1863845108 OIINJOBXESZZBG-DEOSSOPVSA-N 538.578 2.878 30 10 KFEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc(Br)ccc1F 1874433653 QVRJYIUNVSKSSW-QPJQQBGISA-N 512.390 2.885 30 10 KFEE CCOc1ccc(-n2nnnc2CN2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc1 1892065200 HFYSHBWYDPDMJD-IZLXSDGUSA-N 574.711 2.671 30 10 KFEE Cc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2267704258 KTWLAJFIXHPQBF-FQEVSTJZSA-N 500.426 2.984 30 10 KFEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F 2282326548 USYUUUUEHHSVKP-LSDHHAIUSA-N 504.455 2.982 30 10 KFEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2Cc2ccc(F)cc2)cc(Br)c1O 2327753891 TXKCQMADKJIOFA-UHFFFAOYSA-N 517.315 2.946 30 10 KFEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329020316 HFSQDEFGNQNQNA-SFHVURJKSA-N 526.619 2.903 30 10 KFEE CC1(C)OB(c2ncc(CNS(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2364279800 NUVZZEQHACXVDR-UHFFFAOYSA-N 533.481 2.718 30 10 KFEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208075345 ZMZKYLNMTPCYCO-NRFANRHFSA-N 580.557 2.728 30 10 KFEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 1084080019 DVGCTXKMOSDQKU-UHFFFAOYSA-N 534.396 2.711 30 10 KFEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1 1862612412 JJYOLYHBINCZND-FQEVSTJZSA-N 501.333 2.935 30 10 KFEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855726 YGNHIXKRLTZMAN-AREMUKBSSA-N 556.612 2.648 30 10 KFEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864326310 ZPSHZUSTIXTMEK-DEOSSOPVSA-N 531.613 2.955 30 10 KFEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(OC)c2)cn1CCCN1CCOCC1 1870651854 MSSPVJBILIDVHA-UHFFFAOYSA-N 510.635 2.771 30 10 KFEE COc1ccccc1NC(=S)/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)Nc1nc(C)cc(C)n1 14157910 HMVKWVDAUIXPPW-UHFFFAOYSA-N 513.649 2.747 30 10 KFEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(NC(C)=O)c3)n2N)cc(OC)c1OC 104460141 FONIUBHNQFPWRS-DHRITJCHSA-N 528.595 2.543 30 10 KFEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254385946 PLECVCQHPRJNJO-VWLOTQADSA-N 534.590 2.907 30 10 KFEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 585673388 JYQRZEJZDCVZPA-YSDRCSNASA-N 570.562 2.900 30 10 KFEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1 1083971798 BKERQGWCJKLLGC-OAHLLOKOSA-N 545.695 2.752 30 10 KFEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(O)c3)n2)cc1 1084166376 STXLUVLVNSGDBW-CQSZACIVSA-N 503.610 2.764 30 10 KFEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)c(O)c(OC)c2)c1 1862711184 NWCJLWYEYZVPOF-IBGZPJMESA-N 519.348 2.886 30 10 KFEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1864317374 YIHSEVYCXNYOOO-AREMUKBSSA-N 545.640 2.897 30 10 KFEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4cccnc4C3=O)sc2c1 1866244761 SBAMZXMDXFGZEM-UHFFFAOYSA-N 511.585 2.679 30 10 KFEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4c(OC)ccc(OC)c4c3=O)sc2c1 1866452881 ZYCSFGUATPVXJE-UHFFFAOYSA-N 500.558 2.872 30 10 KFEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870854195 IBNPIAGOJNCXSE-UHFFFAOYSA-N 516.510 2.618 30 10 KFEE C=CCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873562857 WLEUHQHGTRXLBB-UHFFFAOYSA-N 503.607 2.858 30 10 KFEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCOCC1 1874536161 OYNIHFPRUNHOKF-JFLMPSFJSA-N 514.583 2.750 30 10 KFEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2267728216 QSXCSIVFDDDMRI-ZDUSSCGKSA-N 500.370 2.781 30 10 KFEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2282508123 REJGKYXDNZUBMM-UNWVZKJWSA-N 512.437 2.982 30 10 KFEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1OC 100876774 DPPCWKYETBLCQI-QKSFETHESA-N 565.604 2.906 30 10 KFEE 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501.341 2.677 30 10 KFEE CC(=O)N[C@@H](C=NO)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1 725437135 ZUCDZDBXQFFLCZ-BKKFENPESA-N 548.548 2.620 30 10 KFEE O=C(CCSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084598589 VWMYEWHZZMEYBR-UHFFFAOYSA-N 515.621 2.862 30 10 KFEE CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)cc2C1=O 1870144324 XRJPITIVJVIZNU-QGZVFWFLSA-N 512.574 2.538 30 10 KFEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874337260 HQEAWIOIPILDBK-WUERFNLMSA-N 502.641 2.910 30 10 KFEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)c(F)c3)CC2)CC1 1891340860 SOCHLPLVEBMLQS-UHFFFAOYSA-N 516.477 2.787 30 10 KFEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2255871025 QTMIBLHPZCRPKC-UHFFFAOYSA-N 533.435 2.621 30 10 KFEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C 2296125301 ADSZQWHAHDLDIP-NRFANRHFSA-N 501.967 2.825 30 10 KFEE 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